FMO DATABASE

FMODB ID: ZN66N

Calculation Name: 4KJS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KJS

Chain ID: A

ChEMBL ID:

UniProt ID: O34840

Base Structure: X-ray

Registration Date: 2023-09-26

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4585383.543059
FMO2-HF: Nuclear repulsion	4465687.494219
FMO2-HF: Total energy	-119696.04884
FMO2-MP2: Total energy	-120044.943643

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-9.376	-4.939	2.768	-2.671	-4.532	0.002

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.004

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	6	PHE	0	0.067	0.025	3.641	-3.590	-1.095	0.011	-1.101	-1.405	0.004
4	A	7	ILE	0	0.009	0.007	2.133	-2.836	-1.768	2.024	-1.273	-1.818	-0.001
5	A	8	LEU	0	0.024	0.009	2.603	-1.343	-0.469	0.733	-0.297	-1.309	-0.001
6	A	9	VAL	0	0.016	0.021	5.916	0.019	0.019	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.044	-0.030	7.957	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.006	0.000	8.362	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.040	0.021	9.636	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.035	0.009	11.238	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.002	-0.002	12.906	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.021	0.007	11.985	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	16	SER	0	0.009	-0.003	15.223	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.019	0.001	16.889	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.019	-0.020	17.715	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.016	0.009	19.324	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.002	0.000	20.685	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.028	-0.013	22.717	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.057	-0.026	23.804	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.023	0.004	24.923	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.045	-0.007	21.611	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.008	-0.002	21.572	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.048	-0.011	22.760	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.020	0.029	21.953	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.007	-0.019	17.111	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.030	0.022	17.429	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.070	0.046	17.795	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.009	-0.009	14.160	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.011	-0.002	13.129	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	33	TYR	0	0.045	0.040	13.170	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	34	CYS	0	0.000	-0.001	13.470	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.005	-0.006	7.644	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.037	-0.037	8.681	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.007	-0.009	10.269	0.046	0.046	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.031	0.044	7.137	0.024	0.024	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.032	-0.011	6.543	0.021	0.021	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.021	-0.026	7.657	0.209	0.209	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.075	0.047	11.222	0.078	0.078	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.013	0.006	7.723	0.099	0.099	0.000	0.000	0.000	0.000
40	A	43	TYR	0	-0.078	-0.053	6.991	0.298	0.298	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.007	0.012	11.032	0.031	0.031	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.098	0.072	13.105	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.886	0.937	5.492	-0.593	-0.593	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.049	-0.012	13.454	0.012	0.012	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.023	-0.005	16.275	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.918	-0.960	15.107	0.050	0.050	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.067	-0.050	16.714	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.050	-0.020	18.585	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.024	-0.016	21.098	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.039	-0.007	18.722	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.033	-0.026	22.673	0.014	0.014	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.019	0.006	25.283	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.023	0.019	27.194	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.011	-0.018	28.318	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.940	0.977	29.303	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.075	0.022	29.203	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.039	0.025	26.208	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.053	0.020	25.316	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.002	0.001	26.750	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.002	0.006	23.607	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.012	-0.005	21.629	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.041	0.031	22.282	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.061	-0.028	24.566	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.023	-0.052	20.213	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.033	0.048	18.554	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.061	-0.055	18.613	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.061	0.043	19.409	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.006	0.017	15.598	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.851	-0.919	18.781	-0.123	-0.123	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.015	-0.014	20.859	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.048	-0.021	20.275	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.001	-0.019	17.496	0.002	0.002	0.000	0.000	0.000	0.000
73	A	76	SER	0	0.017	0.008	22.053	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	MET	0	-0.015	-0.003	25.248	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	PHE	0	0.007	-0.014	23.892	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.029	0.025	25.664	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.022	-0.007	27.465	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.877	0.946	30.116	0.016	0.016	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.848	-0.926	28.739	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.020	0.008	31.475	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.015	0.003	27.530	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.003	-0.026	29.232	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.005	0.001	30.602	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.026	0.006	24.255	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.028	0.028	25.510	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.036	-0.013	26.543	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.034	0.026	25.328	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	91	SER	0	0.015	0.007	22.077	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.025	0.017	22.768	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.019	-0.060	25.364	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.027	-0.005	22.025	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.091	-0.077	20.408	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.019	-0.007	21.401	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.013	0.009	21.975	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.038	0.019	18.646	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.058	-0.026	18.683	0.005	0.005	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.042	0.006	20.014	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.030	-0.008	20.984	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.028	0.001	13.849	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.046	-0.019	14.667	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.059	0.069	16.093	0.009	0.009	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.070	0.032	18.655	0.006	0.006	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.026	-0.043	11.448	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.043	-0.059	14.852	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	108	PHE	0	-0.012	0.000	16.372	0.007	0.007	0.000	0.000	0.000	0.000
106	A	109	PHE	0	-0.020	0.002	15.241	0.006	0.006	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.025	-0.011	11.522	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	GLY	0	-0.016	-0.005	14.911	0.012	0.012	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.006	0.006	16.802	0.030	0.030	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.018	-0.018	15.567	0.007	0.007	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.812	0.900	17.902	0.119	0.119	0.000	0.000	0.000	0.000
112	A	115	TYR	0	0.009	-0.009	22.070	0.007	0.007	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.039	0.035	24.637	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.933	0.931	26.162	0.064	0.064	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.002	0.003	21.177	0.008	0.008	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.945	-0.950	23.641	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.059	0.034	25.720	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	121	ASN	0	0.028	0.014	28.472	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.027	0.004	30.447	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.022	-0.014	32.814	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.820	-0.890	29.710	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.006	0.013	29.078	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.913	0.942	30.334	0.041	0.041	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.059	-0.035	33.519	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.010	-0.016	27.354	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.020	0.013	30.591	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.018	-0.006	32.218	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.014	0.003	32.462	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.046	0.039	27.577	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	ILE	0	0.004	0.015	31.672	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.021	-0.011	34.885	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.016	-0.018	31.557	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.004	-0.008	28.887	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.016	-0.008	33.004	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.031	-0.004	36.100	0.003	0.003	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.005	-0.004	35.362	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	PHE	0	0.053	0.025	29.673	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.001	0.001	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.039	-0.018	37.490	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	PRO	0	-0.044	-0.015	37.194	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.848	-0.925	36.894	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.024	-0.005	38.942	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	PHE	0	-0.053	-0.032	42.019	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.023	-0.030	40.754	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.011	0.000	42.484	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.017	-0.005	44.299	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	MET	0	-0.049	-0.010	45.574	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.018	0.018	46.624	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.017	-0.029	43.678	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.026	0.023	44.106	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.048	0.005	45.740	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.952	0.993	41.344	0.045	0.045	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.038	0.013	40.392	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.024	0.016	41.493	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.015	0.025	41.969	0.002	0.002	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.021	0.022	37.813	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.049	0.031	38.880	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.017	-0.007	40.381	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.001	-0.018	37.457	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.024	-0.010	35.692	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.018	0.000	36.702	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.007	-0.010	39.126	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.021	0.005	33.812	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.025	0.033	32.804	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.044	-0.014	35.048	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.012	-0.015	37.153	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	TYR	0	0.019	0.021	27.670	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.022	-0.022	33.480	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.009	0.003	34.686	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.006	-0.021	34.707	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	LEU	0	0.000	0.016	29.129	0.003	0.003	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.076	-0.027	33.361	0.006	0.006	0.000	0.000	0.000	0.000
173	A	176	PHE	0	-0.102	-0.033	36.196	0.003	0.003	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.984	0.993	34.342	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	202	SER	0	0.035	0.013	17.511	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	203	GLY	0	0.062	0.016	19.008	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.952	0.963	21.518	-0.199	-0.199	0.000	0.000	0.000	0.000
178	A	205	VAL	0	0.031	0.013	16.502	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	206	ALA	0	0.029	0.036	17.935	0.015	0.015	0.000	0.000	0.000	0.000
180	A	207	THR	0	0.072	0.021	19.011	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	208	ILE	0	-0.013	0.001	19.549	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	209	VAL	0	-0.002	-0.011	14.028	0.002	0.002	0.000	0.000	0.000	0.000
183	A	210	LEU	0	0.028	0.030	16.958	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	211	PHE	0	-0.015	0.011	18.641	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	212	ALA	0	-0.013	-0.002	17.623	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	213	ALA	0	0.016	-0.005	15.017	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	214	THR	0	0.012	-0.017	16.717	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	215	ILE	0	0.020	0.019	19.781	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	216	VAL	0	-0.007	0.000	15.654	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	217	VAL	0	0.043	0.011	15.350	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	218	ALA	0	-0.010	-0.006	17.741	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	219	TYR	0	0.020	0.008	21.208	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	220	ILE	0	-0.065	-0.022	15.866	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	221	SER	0	-0.025	-0.036	19.118	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	222	GLU	-1	-0.992	-0.983	20.617	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	223	ASN	0	0.009	-0.003	21.801	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.037	-0.017	17.727	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	225	VAL	0	-0.015	-0.009	21.371	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	226	HIS	0	-0.005	0.008	24.565	0.001	0.001	0.000	0.000	0.000	0.000
200	A	227	THR	0	-0.082	-0.042	21.459	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	228	PHE	0	-0.005	-0.007	20.761	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	229	HIS	1	0.954	0.993	24.965	0.076	0.076	0.000	0.000	0.000	0.000
203	A	230	SER	0	0.030	0.006	26.298	0.003	0.003	0.000	0.000	0.000	0.000
204	A	231	VAL	0	0.010	0.008	21.276	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	232	ALA	0	0.007	0.007	24.165	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.951	-0.979	26.601	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	234	GLN	0	-0.059	-0.038	25.628	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	235	PHE	0	-0.057	-0.021	19.825	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	236	GLY	0	0.010	0.018	24.993	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	237	TRP	0	-0.051	-0.023	17.923	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	238	SER	0	0.078	0.038	25.450	0.008	0.008	0.000	0.000	0.000	0.000
212	A	239	GLU	-1	-0.873	-0.974	25.405	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	240	LEU	0	-0.008	0.010	25.428	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	241	PHE	0	0.006	0.017	18.855	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	242	ILE	0	0.007	-0.004	20.659	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	243	GLY	0	0.033	0.012	20.551	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	244	VAL	0	0.007	0.001	21.744	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	245	ILE	0	-0.051	-0.003	17.334	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.055	-0.017	15.670	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	247	VAL	0	0.011	-0.007	16.102	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	248	ALA	0	0.065	0.050	17.554	0.002	0.002	0.000	0.000	0.000	0.000
222	A	249	ILE	0	-0.072	-0.040	12.389	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	250	VAL	0	-0.046	-0.027	12.352	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	251	GLY	0	0.021	0.007	13.276	0.013	0.013	0.000	0.000	0.000	0.000
225	A	252	ASN	0	0.088	0.047	15.302	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	253	ALA	0	-0.001	0.013	14.204	0.016	0.016	0.000	0.000	0.000	0.000
227	A	254	ALA	0	0.020	0.011	10.279	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	255	GLU	-1	-0.887	-0.951	11.139	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	256	HIS	1	0.832	0.904	13.606	0.156	0.156	0.000	0.000	0.000	0.000
230	A	257	ALA	0	0.025	0.016	9.677	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	258	SER	0	-0.037	-0.030	10.856	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	259	ALA	0	0.041	0.035	12.071	0.019	0.019	0.000	0.000	0.000	0.000
233	A	260	ILE	0	0.040	0.022	11.032	0.001	0.001	0.000	0.000	0.000	0.000
234	A	261	ILE	0	-0.058	-0.031	8.014	0.009	0.009	0.000	0.000	0.000	0.000
235	A	262	MET	0	-0.029	-0.021	11.592	0.034	0.034	0.000	0.000	0.000	0.000
236	A	263	ALA	0	0.090	0.051	15.140	0.015	0.015	0.000	0.000	0.000	0.000
237	A	264	PHE	0	-0.025	0.007	12.862	0.011	0.011	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.828	0.904	13.432	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	266	ASN	0	-0.030	-0.043	16.469	0.012	0.012	0.000	0.000	0.000	0.000
240	A	267	LYS	1	0.977	1.030	18.546	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	268	MET	0	0.031	0.007	19.292	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	269	ASP	-1	-0.825	-0.921	21.064	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	270	ILE	0	0.030	0.027	19.363	0.004	0.004	0.000	0.000	0.000	0.000
244	A	271	ALA	0	-0.053	-0.032	17.721	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	272	VAL	0	0.008	0.001	18.913	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	273	GLU	-1	-0.963	-0.973	22.173	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	274	ILE	0	-0.050	-0.032	16.972	0.002	0.002	0.000	0.000	0.000	0.000
248	A	275	ALA	0	-0.006	0.008	19.496	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	276	VAL	0	0.033	0.017	20.618	0.001	0.001	0.000	0.000	0.000	0.000
250	A	277	GLY	0	0.045	0.023	23.898	0.004	0.004	0.000	0.000	0.000	0.000
251	A	278	SER	0	-0.032	-0.024	20.508	0.011	0.011	0.000	0.000	0.000	0.000
252	A	279	THR	0	0.028	-0.001	22.542	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	280	LEU	0	-0.021	-0.016	24.541	0.005	0.005	0.000	0.000	0.000	0.000
254	A	281	GLN	0	0.029	0.021	22.883	0.003	0.003	0.000	0.000	0.000	0.000
255	A	282	ILE	0	-0.014	0.004	21.613	0.006	0.006	0.000	0.000	0.000	0.000
256	A	283	ALA	0	0.016	0.001	26.095	0.002	0.002	0.000	0.000	0.000	0.000
257	A	284	MET	0	-0.025	-0.026	29.490	0.006	0.006	0.000	0.000	0.000	0.000
258	A	285	PHE	0	-0.028	-0.019	27.765	0.007	0.007	0.000	0.000	0.000	0.000
259	A	286	VAL	0	0.005	0.004	24.436	0.003	0.003	0.000	0.000	0.000	0.000
260	A	287	ALA	0	0.044	0.019	27.744	0.002	0.002	0.000	0.000	0.000	0.000
261	A	288	PRO	0	-0.053	-0.021	29.846	0.002	0.002	0.000	0.000	0.000	0.000
262	A	289	VAL	0	0.017	0.003	29.307	0.004	0.004	0.000	0.000	0.000	0.000
263	A	290	LEU	0	0.000	-0.019	26.429	0.004	0.004	0.000	0.000	0.000	0.000
264	A	291	VAL	0	0.010	0.017	30.881	0.002	0.002	0.000	0.000	0.000	0.000
265	A	292	ILE	0	-0.031	0.000	34.302	0.002	0.002	0.000	0.000	0.000	0.000
266	A	293	CYS	0	-0.043	-0.012	30.848	0.001	0.001	0.000	0.000	0.000	0.000
267	A	294	SER	0	0.028	-0.012	33.137	0.001	0.001	0.000	0.000	0.000	0.000
268	A	295	ILE	0	-0.065	-0.029	34.627	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	PHE	0	-0.090	-0.031	36.732	0.002	0.002	0.000	0.000	0.000	0.000
270	A	297	PHE	0	-0.104	-0.013	30.756	0.003	0.003	0.000	0.000	0.000	0.000
271	A	298	PRO	0	0.021	-0.002	34.914	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.017	-0.069	37.423	0.002	0.002	0.000	0.000	0.000	0.000
273	A	300	SER	0	0.053	0.047	37.102	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	301	MET	0	-0.001	0.028	30.373	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	302	PRO	0	-0.048	-0.033	35.806	0.002	0.002	0.000	0.000	0.000	0.000
276	A	303	LEU	0	0.032	-0.001	32.915	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	304	VAL	0	-0.070	-0.031	35.025	0.001	0.001	0.000	0.000	0.000	0.000
278	A	305	PHE	0	0.014	0.014	29.518	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	306	THR	0	0.031	0.017	31.450	0.001	0.001	0.000	0.000	0.000	0.000
280	A	307	LEU	0	0.064	0.015	33.660	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	308	PRO	0	-0.012	-0.013	30.618	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	309	GLU	-1	-0.787	-0.870	28.207	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	310	LEU	0	0.026	0.033	29.853	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	311	VAL	0	0.009	-0.011	32.419	0.001	0.001	0.000	0.000	0.000	0.000
285	A	312	ALA	0	0.011	0.034	27.200	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	313	MET	0	0.011	0.016	27.671	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	314	VAL	0	0.001	0.002	29.186	0.001	0.001	0.000	0.000	0.000	0.000
288	A	315	SER	0	-0.040	-0.039	29.820	0.003	0.003	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.002	0.009	25.752	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	317	VAL	0	0.031	0.021	27.616	0.001	0.001	0.000	0.000	0.000	0.000
291	A	318	LEU	0	-0.036	-0.030	29.632	0.004	0.004	0.000	0.000	0.000	0.000
292	A	319	LEU	0	-0.002	-0.016	26.725	0.002	0.002	0.000	0.000	0.000	0.000
293	A	320	MET	0	0.013	0.035	23.998	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	321	ILE	0	-0.017	-0.009	27.807	0.005	0.005	0.000	0.000	0.000	0.000
295	A	322	ALA	0	-0.089	-0.057	31.032	0.005	0.005	0.000	0.000	0.000	0.000
296	A	323	ILE	0	0.012	0.013	25.142	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	324	SER	0	-0.006	-0.016	27.671	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	ASN	0	-0.145	-0.070	28.713	0.007	0.007	0.000	0.000	0.000	0.000
299	A	326	ASP	-1	-0.781	-0.890	29.428	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	327	GLY	0	-0.091	-0.062	29.206	0.007	0.007	0.000	0.000	0.000	0.000
301	A	328	ASP	-1	-0.904	-0.933	25.437	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	329	SER	0	-0.061	-0.036	21.838	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	330	ASN	0	0.073	0.020	23.617	0.004	0.004	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.042	0.025	20.906	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	332	PHE	0	0.008	-0.011	21.485	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	333	GLU	-1	-0.860	-0.917	24.093	-0.113	-0.113	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.049	0.008	20.443	0.000	0.000	0.000	0.000	0.000	0.000
308	A	335	ALA	0	-0.027	-0.021	20.347	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	336	THR	0	-0.048	-0.021	21.337	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	337	LEU	0	-0.015	-0.002	21.571	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	338	LEU	0	0.022	0.004	15.906	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	339	ALA	0	-0.037	-0.013	20.043	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.018	-0.002	22.748	0.003	0.003	0.000	0.000	0.000	0.000
314	A	341	TYR	0	0.043	0.020	17.374	0.007	0.007	0.000	0.000	0.000	0.000
315	A	342	VAL	0	-0.001	0.006	19.184	0.001	0.001	0.000	0.000	0.000	0.000
316	A	343	ILE	0	-0.005	0.007	20.822	0.005	0.005	0.000	0.000	0.000	0.000
317	A	344	MET	0	0.002	0.009	23.831	0.006	0.006	0.000	0.000	0.000	0.000
318	A	345	ALA	0	0.009	-0.001	19.943	0.006	0.006	0.000	0.000	0.000	0.000
319	A	346	ILE	0	-0.006	-0.019	21.658	0.002	0.002	0.000	0.000	0.000	0.000
320	A	347	GLY	0	0.013	0.011	23.564	0.010	0.010	0.000	0.000	0.000	0.000
321	A	348	PHE	0	-0.013	-0.034	23.992	0.011	0.011	0.000	0.000	0.000	0.000
322	A	349	PHE	0	-0.083	-0.039	21.844	0.004	0.004	0.000	0.000	0.000	0.000
323	A	350	LEU	0	-0.043	-0.028	24.564	0.006	0.006	0.000	0.000	0.000	0.000
324	A	351	LEU	0	-0.056	0.005	27.915	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)