FMO DATABASE

FMODB ID: QNYYY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4595769.885063
FMO2-HF: Nuclear repulsion	4476071.020358
FMO2-HF: Total energy	-119698.864705
FMO2-MP2: Total energy	-120047.465525

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.
-8.479	-3.448	1.433	-2.075	-4.388	0.003

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 : 0.032 / q_NPA : 0.008

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	0.068	0.027	3.700	-2.906	-0.677	0.012	-0.935	-1.306	0.003
4	A	7	ILE	0	0.014	0.012	2.396	-2.747	-1.165	1.043	-0.838	-1.787	0.000
5	A	8	LEU	0	0.014	0.008	2.770	-1.474	-0.254	0.378	-0.302	-1.295	0.000
6	A	9	VAL	0	0.015	0.013	5.578	0.113	0.113	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.042	-0.022	7.766	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.003	0.002	8.251	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.027	0.019	9.384	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.046	0.011	10.830	0.003	0.003	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.006	-0.008	12.674	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.002	0.006	11.721	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	16	SER	0	0.022	0.004	14.618	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.020	-0.004	16.398	0.001	0.001	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.013	-0.015	17.828	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.028	0.010	19.109	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.038	0.011	20.471	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.042	-0.011	22.306	0.004	0.004	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.045	-0.013	23.560	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	HIS	0	-0.052	-0.020	24.923	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.018	0.003	21.871	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	PRO	0	-0.008	0.005	21.051	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.065	-0.003	22.133	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.027	0.021	21.819	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.027	-0.014	16.763	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.001	0.011	17.167	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.086	0.047	17.441	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.026	0.019	13.833	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.009	-0.001	13.062	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	33	TYR	0	0.009	0.004	12.899	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.002	0.001	13.462	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.020	-0.015	7.419	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.027	-0.033	8.625	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.004	-0.004	10.476	0.047	0.047	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.029	0.037	7.150	0.020	0.020	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.035	-0.010	6.641	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.007	-0.005	7.677	0.189	0.189	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.056	0.033	11.262	0.078	0.078	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.035	-0.016	7.438	0.081	0.081	0.000	0.000	0.000	0.000
40	A	43	TYR	0	-0.085	-0.064	6.733	0.248	0.248	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.013	0.014	11.181	0.020	0.020	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.089	0.052	13.295	0.010	0.010	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.886	0.947	5.558	-0.531	-0.531	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.057	-0.017	13.289	0.019	0.019	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.027	-0.009	16.115	0.006	0.006	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.865	-0.893	14.408	0.044	0.044	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.066	-0.045	16.720	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.050	-0.029	18.609	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.030	-0.028	21.104	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.029	-0.003	18.970	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.028	-0.015	22.963	0.011	0.011	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.023	-0.007	25.472	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.046	0.013	27.309	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.014	0.006	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.971	0.988	29.193	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.042	0.026	28.724	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.016	0.009	25.842	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.065	0.025	25.244	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.004	0.003	26.732	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.008	-0.002	23.823	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.003	0.009	21.035	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.029	0.021	22.201	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.052	-0.027	24.166	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.017	-0.042	20.450	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.012	0.036	18.226	0.011	0.011	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.035	-0.034	18.885	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.048	0.029	19.322	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.001	0.016	15.369	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.839	-0.894	18.752	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.026	-0.010	20.882	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.019	-0.007	20.303	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.021	0.002	17.525	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	SER	0	0.004	0.003	22.140	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	MET	0	-0.019	-0.002	25.371	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.005	-0.017	23.643	0.005	0.005	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.016	0.013	25.676	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.025	-0.014	27.411	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.888	0.947	29.312	0.018	0.018	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.854	-0.913	28.800	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.005	0.003	31.663	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.002	0.010	27.712	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.018	-0.039	29.278	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.025	0.006	30.437	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.011	0.003	24.338	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.012	0.016	25.801	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.053	-0.015	27.047	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.058	0.029	25.894	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.016	-0.030	22.110	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.007	0.015	23.049	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.023	-0.038	25.276	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.036	0.005	22.109	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.048	-0.024	20.465	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.031	-0.003	21.354	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.011	0.006	22.435	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.006	0.001	18.825	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.070	-0.047	18.578	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.023	0.000	20.186	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.036	-0.014	21.114	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.018	0.013	13.980	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.003	-0.004	14.396	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	104	ALA	0	0.047	0.051	16.125	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.072	0.033	18.952	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.024	-0.020	11.669	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.019	-0.033	15.338	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.009	0.000	16.337	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	PHE	0	-0.007	0.015	15.387	0.009	0.009	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.050	-0.028	11.866	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.021	0.003	15.208	0.013	0.013	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.044	0.031	17.446	0.023	0.023	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.060	-0.030	15.874	0.014	0.014	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.805	0.890	18.346	0.111	0.111	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.025	-0.007	22.408	0.012	0.012	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.054	-0.011	25.081	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.818	0.887	26.758	0.067	0.067	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.006	0.002	21.158	0.004	0.004	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.887	-0.931	23.846	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.027	0.010	25.535	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.016	-0.027	28.260	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.034	0.011	30.551	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	HIS	0	-0.005	0.008	32.830	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.809	-0.888	29.935	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.011	0.020	29.384	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.896	0.953	30.415	0.041	0.041	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.047	-0.034	33.792	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.008	-0.020	29.074	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.004	-0.008	31.145	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	GLY	0	-0.002	0.000	32.309	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.012	-0.010	32.122	0.001	0.001	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.032	0.021	27.451	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.020	-0.009	31.626	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.011	-0.012	35.028	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.026	-0.003	31.495	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.000	0.010	28.896	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.010	-0.011	32.969	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.040	-0.002	36.017	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.011	-0.016	35.102	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	PHE	0	0.028	0.010	29.524	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.008	0.005	35.283	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.026	-0.007	37.740	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	PRO	0	-0.021	-0.005	37.349	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.799	-0.898	36.988	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.003	0.005	39.113	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	PHE	0	-0.022	-0.017	41.997	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.030	-0.017	41.163	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.039	-0.020	42.389	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.009	0.007	44.551	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	MET	0	-0.035	-0.003	46.219	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.037	0.031	47.379	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.033	-0.014	43.461	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.035	0.023	44.164	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.019	-0.004	45.863	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.908	0.964	41.470	0.043	0.043	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.005	0.024	40.775	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.027	0.009	41.544	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.011	0.008	42.003	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.016	-0.015	37.862	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.027	0.018	38.476	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.016	-0.005	40.276	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.010	-0.008	37.030	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.006	0.001	35.502	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.005	-0.006	36.641	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.002	-0.005	39.074	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.025	0.013	33.562	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.028	0.020	33.026	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.029	-0.011	35.036	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.010	-0.003	36.914	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	TYR	0	0.053	0.015	27.734	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.021	-0.012	33.518	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.009	-0.002	34.617	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.003	0.000	34.446	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.036	-0.010	29.035	0.003	0.003	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.066	-0.026	33.200	0.005	0.005	0.000	0.000	0.000	0.000
173	A	176	PHE	0	-0.042	-0.020	36.056	0.003	0.003	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.910	0.966	33.411	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	202	SER	0	0.037	0.018	16.929	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	203	GLY	0	0.070	0.022	18.237	0.006	0.006	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.939	0.952	20.975	-0.186	-0.186	0.000	0.000	0.000	0.000
178	A	205	VAL	0	0.034	0.015	15.934	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	206	ALA	0	0.018	0.032	17.684	0.013	0.013	0.000	0.000	0.000	0.000
180	A	207	THR	0	0.051	0.012	18.736	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	208	ILE	0	-0.003	0.006	19.423	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	209	VAL	0	0.006	-0.005	13.620	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	210	LEU	0	0.039	0.034	16.872	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	211	PHE	0	-0.004	0.012	18.409	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	212	ALA	0	0.013	-0.002	17.488	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	213	ALA	0	0.000	-0.005	15.096	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	214	THR	0	-0.011	-0.026	16.698	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	215	ILE	0	-0.013	-0.007	19.990	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	216	VAL	0	-0.015	-0.008	15.519	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	217	VAL	0	0.033	0.007	15.072	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	218	ALA	0	-0.011	0.016	17.630	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	219	TYR	0	0.041	0.021	21.221	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	220	ILE	0	-0.062	-0.014	15.620	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	221	SER	0	-0.008	-0.031	18.902	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	222	GLU	-1	-0.961	-0.979	20.408	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	223	ASN	0	-0.001	-0.009	21.468	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.028	-0.009	17.161	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	225	VAL	0	-0.026	-0.014	21.046	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	226	HIS	0	-0.030	-0.013	24.309	0.002	0.002	0.000	0.000	0.000	0.000
200	A	227	THR	0	-0.085	-0.042	21.602	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	228	PHE	0	0.015	0.001	20.981	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	229	HIS	1	0.902	0.940	24.694	0.075	0.075	0.000	0.000	0.000	0.000
203	A	230	SER	0	0.048	0.020	25.473	0.001	0.001	0.000	0.000	0.000	0.000
204	A	231	VAL	0	-0.009	0.001	21.089	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	232	ALA	0	0.014	0.006	23.982	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.926	-0.947	26.560	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	234	GLN	0	-0.058	-0.041	25.340	0.000	0.000	0.000	0.000	0.000	0.000
208	A	235	PHE	0	-0.060	-0.028	20.113	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	236	GLY	0	0.003	0.013	25.092	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	237	TRP	0	-0.037	-0.013	17.918	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	238	SER	0	0.069	0.040	25.617	0.007	0.007	0.000	0.000	0.000	0.000
212	A	239	GLU	-1	-0.867	-0.966	25.444	-0.102	-0.102	0.000	0.000	0.000	0.000
213	A	240	LEU	0	-0.003	0.007	25.600	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	241	PHE	0	0.000	0.005	19.163	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	242	ILE	0	0.008	-0.001	21.027	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	243	GLY	0	0.027	0.011	20.841	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	244	VAL	0	-0.010	-0.012	21.854	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	245	ILE	0	-0.055	-0.006	17.412	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.026	-0.004	15.714	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	247	VAL	0	0.020	0.004	16.373	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	248	ALA	0	0.047	0.037	17.379	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	249	ILE	0	-0.068	-0.035	12.521	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	250	VAL	0	-0.046	-0.033	12.654	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	251	GLY	0	0.047	0.006	13.127	0.004	0.004	0.000	0.000	0.000	0.000
225	A	252	ASN	0	0.051	0.022	14.767	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	253	ALA	0	0.015	0.014	14.085	0.014	0.014	0.000	0.000	0.000	0.000
227	A	254	ALA	0	0.004	0.002	10.460	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	255	GLU	-1	-0.855	-0.941	11.375	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	256	HIS	1	0.849	0.923	13.998	0.141	0.141	0.000	0.000	0.000	0.000
230	A	257	ALA	0	0.023	0.017	9.479	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	258	SER	0	-0.070	-0.062	11.315	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	259	ALA	0	0.032	0.027	12.283	0.009	0.009	0.000	0.000	0.000	0.000
233	A	260	ILE	0	0.042	0.022	11.127	0.001	0.001	0.000	0.000	0.000	0.000
234	A	261	ILE	0	-0.045	-0.028	7.958	0.008	0.008	0.000	0.000	0.000	0.000
235	A	262	MET	0	-0.026	-0.012	12.019	0.031	0.031	0.000	0.000	0.000	0.000
236	A	263	ALA	0	0.079	0.040	15.598	0.012	0.012	0.000	0.000	0.000	0.000
237	A	264	PHE	0	-0.042	-0.006	13.031	0.011	0.011	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.858	0.919	12.845	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	266	ASN	0	-0.026	-0.026	16.448	0.011	0.011	0.000	0.000	0.000	0.000
240	A	267	LYS	1	0.980	1.027	19.087	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	268	MET	0	0.009	0.001	19.314	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	269	ASP	-1	-0.824	-0.899	21.369	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	270	ILE	0	0.016	-0.002	19.337	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	ALA	0	-0.057	-0.024	18.168	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	272	VAL	0	0.015	0.006	19.334	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	273	GLU	-1	-0.962	-0.974	22.636	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	274	ILE	0	-0.037	-0.023	16.976	0.000	0.000	0.000	0.000	0.000	0.000
248	A	275	ALA	0	0.006	0.010	19.686	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	276	VAL	0	0.026	0.005	20.760	0.000	0.000	0.000	0.000	0.000	0.000
250	A	277	GLY	0	0.046	0.019	24.099	0.003	0.003	0.000	0.000	0.000	0.000
251	A	278	SER	0	-0.040	-0.026	20.009	0.011	0.011	0.000	0.000	0.000	0.000
252	A	279	THR	0	-0.002	-0.021	22.538	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	280	LEU	0	-0.017	-0.007	24.716	0.004	0.004	0.000	0.000	0.000	0.000
254	A	281	GLN	0	-0.009	0.005	22.569	0.000	0.000	0.000	0.000	0.000	0.000
255	A	282	ILE	0	-0.015	-0.004	21.286	0.004	0.004	0.000	0.000	0.000	0.000
256	A	283	ALA	0	0.004	-0.003	25.746	0.002	0.002	0.000	0.000	0.000	0.000
257	A	284	MET	0	-0.051	-0.032	29.155	0.005	0.005	0.000	0.000	0.000	0.000
258	A	285	PHE	0	-0.029	-0.023	27.461	0.007	0.007	0.000	0.000	0.000	0.000
259	A	286	VAL	0	0.012	0.004	24.273	0.003	0.003	0.000	0.000	0.000	0.000
260	A	287	ALA	0	0.049	0.021	27.592	0.002	0.002	0.000	0.000	0.000	0.000
261	A	288	PRO	0	-0.039	-0.015	29.590	0.002	0.002	0.000	0.000	0.000	0.000
262	A	289	VAL	0	0.054	0.030	29.617	0.003	0.003	0.000	0.000	0.000	0.000
263	A	290	LEU	0	0.007	0.004	26.605	0.003	0.003	0.000	0.000	0.000	0.000
264	A	291	VAL	0	-0.016	0.003	30.955	0.002	0.002	0.000	0.000	0.000	0.000
265	A	292	ILE	0	-0.007	0.002	34.494	0.002	0.002	0.000	0.000	0.000	0.000
266	A	293	CYS	0	-0.064	-0.033	31.892	0.002	0.002	0.000	0.000	0.000	0.000
267	A	294	SER	0	0.047	0.010	33.752	0.001	0.001	0.000	0.000	0.000	0.000
268	A	295	ILE	0	-0.062	-0.029	35.130	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	PHE	0	-0.071	-0.031	37.053	0.002	0.002	0.000	0.000	0.000	0.000
270	A	297	PHE	0	-0.077	-0.030	30.789	0.003	0.003	0.000	0.000	0.000	0.000
271	A	298	PRO	0	0.014	0.017	34.748	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.015	-0.036	37.320	0.002	0.002	0.000	0.000	0.000	0.000
273	A	300	SER	0	0.011	0.007	37.141	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	301	MET	0	0.011	0.041	31.395	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	302	PRO	0	-0.047	-0.033	36.271	0.002	0.002	0.000	0.000	0.000	0.000
276	A	303	LEU	0	0.012	-0.004	33.484	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	304	VAL	0	-0.052	-0.025	35.526	0.001	0.001	0.000	0.000	0.000	0.000
278	A	305	PHE	0	0.000	-0.004	29.982	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	306	THR	0	-0.011	-0.025	32.009	0.001	0.001	0.000	0.000	0.000	0.000
280	A	307	LEU	0	0.038	-0.001	33.454	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	308	PRO	0	0.004	-0.005	31.046	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	309	GLU	-1	-0.756	-0.841	28.639	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	310	LEU	0	0.029	0.019	30.058	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	311	VAL	0	0.009	-0.002	32.553	0.001	0.001	0.000	0.000	0.000	0.000
285	A	312	ALA	0	0.012	0.020	27.380	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	313	MET	0	0.003	0.004	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	314	VAL	0	-0.003	-0.006	29.196	0.001	0.001	0.000	0.000	0.000	0.000
288	A	315	SER	0	-0.028	-0.025	29.751	0.003	0.003	0.000	0.000	0.000	0.000
289	A	316	ALA	0	-0.012	-0.006	25.576	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	317	VAL	0	0.015	0.010	27.410	0.000	0.000	0.000	0.000	0.000	0.000
291	A	318	LEU	0	-0.021	-0.013	29.563	0.003	0.003	0.000	0.000	0.000	0.000
292	A	319	LEU	0	-0.009	-0.006	26.910	0.002	0.002	0.000	0.000	0.000	0.000
293	A	320	MET	0	0.017	0.022	23.391	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	321	ILE	0	-0.025	-0.010	27.504	0.005	0.005	0.000	0.000	0.000	0.000
295	A	322	ALA	0	-0.074	-0.033	30.858	0.004	0.004	0.000	0.000	0.000	0.000
296	A	323	ILE	0	0.024	0.026	25.389	0.001	0.001	0.000	0.000	0.000	0.000
297	A	324	SER	0	-0.022	-0.021	27.377	0.001	0.001	0.000	0.000	0.000	0.000
298	A	325	ASN	0	-0.031	-0.023	28.714	0.013	0.013	0.000	0.000	0.000	0.000
299	A	326	ASP	-1	-0.853	-0.917	30.425	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	327	GLY	0	0.005	-0.002	28.737	0.006	0.006	0.000	0.000	0.000	0.000
301	A	328	ASP	-1	-0.879	-0.941	25.776	-0.070	-0.070	0.000	0.000	0.000	0.000
302	A	329	SER	0	-0.101	-0.063	21.370	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	330	ASN	0	0.044	0.021	23.734	0.001	0.001	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.040	0.016	21.213	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	332	PHE	0	0.012	0.001	21.849	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	333	GLU	-1	-0.820	-0.896	24.530	-0.107	-0.107	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.044	0.003	20.545	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	335	ALA	0	-0.015	-0.018	20.360	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	336	THR	0	-0.045	-0.025	21.344	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	337	LEU	0	-0.006	0.008	21.586	0.001	0.001	0.000	0.000	0.000	0.000
311	A	338	LEU	0	0.004	-0.003	16.548	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	339	ALA	0	-0.026	-0.008	20.019	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.015	0.006	22.868	0.003	0.003	0.000	0.000	0.000	0.000
314	A	341	TYR	0	0.043	0.016	17.211	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.004	-0.002	19.521	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	343	ILE	0	-0.007	0.000	21.073	0.005	0.005	0.000	0.000	0.000	0.000
317	A	344	MET	0	-0.022	-0.006	23.878	0.006	0.006	0.000	0.000	0.000	0.000
318	A	345	ALA	0	-0.004	0.004	20.382	0.006	0.006	0.000	0.000	0.000	0.000
319	A	346	ILE	0	-0.001	-0.013	22.346	0.003	0.003	0.000	0.000	0.000	0.000
320	A	347	GLY	0	0.023	0.024	24.132	0.009	0.009	0.000	0.000	0.000	0.000
321	A	348	PHE	0	0.006	-0.021	24.413	0.009	0.009	0.000	0.000	0.000	0.000
322	A	349	PHE	0	-0.047	-0.014	22.936	0.003	0.003	0.000	0.000	0.000	0.000
323	A	350	LEU	0	-0.023	-0.013	25.029	0.008	0.008	0.000	0.000	0.000	0.000
324	A	351	LEU	0	-0.107	-0.035	28.405	0.016	0.016	0.000	0.000	0.000	0.000

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