FMO DATABASE

FMODB ID: V5771

Calculation Name: 2NQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57130

Base Structure: X-ray

Registration Date: 2023-09-20

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4386485.603764
FMO2-HF: Nuclear repulsion	4269484.959681
FMO2-HF: Total energy	-117000.644084
FMO2-MP2: Total energy	-117345.035513

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:6:TYR)

Summations of interaction energy for fragment #1(A:6:TYR)

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.
-19.989	-10.929	16.346	-6.653	-18.749	0.034

Interaction energy analysis for fragmet #1(A:6:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.031

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	8	LYS	1	0.982	0.987	3.141	-3.921	-1.616	0.028	-0.956	-1.377	0.004
4	A	9	ILE	0	0.011	0.005	2.688	-1.799	0.195	0.477	-0.651	-1.820	-0.001
5	A	10	LEU	0	0.011	0.005	2.527	-2.208	-0.589	4.033	-1.180	-4.471	0.008
6	A	11	PHE	0	0.002	-0.003	5.463	0.100	0.100	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.041	0.020	7.761	0.006	0.006	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.019	0.000	6.106	0.056	0.056	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.046	-0.018	9.208	0.057	0.057	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.003	0.016	10.781	0.012	0.012	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.021	0.003	12.856	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.001	0.039	12.805	0.004	0.004	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.042	0.009	14.890	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.006	0.003	16.923	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.003	-0.028	17.390	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.022	0.026	19.212	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.014	-0.020	20.859	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	23	ILE	0	0.024	0.011	22.212	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	SER	0	0.018	0.008	22.787	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.046	-0.040	25.269	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.040	-0.020	27.670	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	27	ILE	0	0.035	0.031	26.861	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.020	0.007	30.677	0.002	0.002	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.990	0.994	33.598	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	30	TYR	0	0.011	-0.010	35.529	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.029	0.007	32.163	0.001	0.001	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.009	0.011	30.205	0.000	0.000	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.036	-0.026	32.734	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.080	0.029	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.028	-0.016	31.270	0.002	0.002	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.007	0.014	24.616	0.002	0.002	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.017	0.014	24.222	0.004	0.004	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-1.000	-0.948	36.189	0.027	0.027	0.000	0.000	0.000	0.000
34	A	52	PRO	0	0.075	0.026	38.090	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	53	VAL	0	0.079	0.014	38.771	0.000	0.000	0.000	0.000	0.000	0.000
36	A	54	GLN	0	0.078	0.006	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.024	-0.016	33.912	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	GLN	0	-0.008	-0.005	33.872	0.001	0.001	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.006	0.001	33.325	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	ILE	0	-0.025	-0.004	28.731	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	PHE	0	0.027	0.002	29.422	0.002	0.002	0.000	0.000	0.000	0.000
42	A	60	GLN	0	0.002	0.008	30.904	0.000	0.000	0.000	0.000	0.000	0.000
43	A	61	VAL	0	-0.008	0.001	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.843	0.925	27.967	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	63	LEU	0	0.020	0.018	23.732	0.002	0.002	0.000	0.000	0.000	0.000
46	A	64	PRO	0	0.014	0.006	25.142	0.004	0.004	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.797	0.902	25.715	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	66	ILE	0	-0.023	-0.012	21.644	0.002	0.002	0.000	0.000	0.000	0.000
49	A	67	LEU	0	0.024	-0.001	20.467	0.006	0.006	0.000	0.000	0.000	0.000
50	A	68	THR	0	0.005	-0.008	20.686	0.006	0.006	0.000	0.000	0.000	0.000
51	A	69	ALA	0	0.005	0.012	21.523	0.002	0.002	0.000	0.000	0.000	0.000
52	A	70	LEU	0	-0.031	-0.013	16.221	0.005	0.005	0.000	0.000	0.000	0.000
53	A	71	CYS	0	-0.029	-0.021	16.521	0.019	0.019	0.000	0.000	0.000	0.000
54	A	72	VAL	0	0.031	0.023	17.723	0.005	0.005	0.000	0.000	0.000	0.000
55	A	73	GLY	0	0.001	-0.004	17.224	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	74	ALA	0	-0.032	-0.011	13.316	0.006	0.006	0.000	0.000	0.000	0.000
57	A	75	GLY	0	0.014	0.002	14.101	0.018	0.018	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.005	0.000	16.696	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	77	ALA	0	-0.011	-0.002	13.019	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	78	LEU	0	-0.013	0.000	11.507	0.006	0.006	0.000	0.000	0.000	0.000
61	A	79	SER	0	0.024	-0.015	13.593	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	80	GLY	0	0.004	-0.009	16.534	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	81	VAL	0	-0.012	-0.001	10.632	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	82	VAL	0	0.000	-0.001	12.808	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	83	LEU	0	-0.032	-0.007	14.952	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	84	GLN	0	0.013	0.024	15.838	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	85	GLY	0	0.030	0.023	15.685	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	86	ILE	0	-0.080	-0.042	16.579	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	87	PHE	0	-0.062	-0.054	19.515	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.822	0.920	19.429	0.031	0.031	0.000	0.000	0.000	0.000
71	A	89	ASN	0	0.056	0.027	19.907	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	90	PRO	0	0.025	0.008	17.542	0.008	0.008	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.008	-0.006	18.842	0.002	0.002	0.000	0.000	0.000	0.000
74	A	92	VAL	0	-0.016	0.013	20.534	0.000	0.000	0.000	0.000	0.000	0.000
75	A	93	ASN	0	0.067	0.018	19.889	0.006	0.006	0.000	0.000	0.000	0.000
76	A	94	PRO	0	0.014	-0.001	19.439	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	95	HIS	0	-0.034	-0.032	21.813	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.013	0.018	23.555	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	97	ILE	0	-0.035	-0.016	23.351	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.046	0.021	27.145	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	99	VAL	0	0.001	0.004	24.829	0.000	0.000	0.000	0.000	0.000	0.000
82	A	100	THR	0	0.037	0.023	25.592	0.000	0.000	0.000	0.000	0.000	0.000
83	A	101	SER	0	0.019	0.005	28.329	0.001	0.001	0.000	0.000	0.000	0.000
84	A	102	GLY	0	0.034	0.031	31.499	0.000	0.000	0.000	0.000	0.000	0.000
85	A	103	SER	0	-0.016	-0.035	29.087	0.000	0.000	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.002	0.005	31.481	0.000	0.000	0.000	0.000	0.000	0.000
87	A	105	PHE	0	0.029	0.013	33.186	0.000	0.000	0.000	0.000	0.000	0.000
88	A	106	GLY	0	0.028	0.023	34.946	0.000	0.000	0.000	0.000	0.000	0.000
89	A	107	GLY	0	0.024	0.021	34.700	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	THR	0	0.012	-0.013	35.803	0.000	0.000	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.019	-0.005	38.511	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	ALA	0	-0.010	-0.009	38.187	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	ILE	0	-0.017	-0.007	37.096	0.000	0.000	0.000	0.000	0.000	0.000
94	A	112	PHE	0	-0.016	-0.004	41.172	0.000	0.000	0.000	0.000	0.000	0.000
95	A	113	PHE	0	-0.038	-0.020	43.825	0.000	0.000	0.000	0.000	0.000	0.000
96	A	114	GLY	0	-0.009	0.009	44.401	0.000	0.000	0.000	0.000	0.000	0.000
97	A	115	PHE	0	-0.057	-0.021	40.027	0.000	0.000	0.000	0.000	0.000	0.000
98	A	116	SER	0	0.040	0.020	40.646	0.001	0.001	0.000	0.000	0.000	0.000
99	A	117	LEU	0	0.049	0.019	34.175	0.000	0.000	0.000	0.000	0.000	0.000
100	A	118	TYR	0	-0.018	-0.053	34.397	0.000	0.000	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.020	0.021	36.216	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.052	0.028	33.679	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	121	PHE	0	-0.012	0.002	31.715	0.000	0.000	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.009	-0.014	32.413	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	123	SER	0	0.007	0.004	34.260	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	THR	0	-0.046	-0.037	30.192	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	125	ILE	0	0.014	-0.010	28.288	0.000	0.000	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.042	0.009	30.668	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.051	0.010	33.331	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.025	0.041	29.609	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	PHE	0	-0.001	-0.038	25.858	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	130	GLY	0	0.009	0.010	29.758	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.005	-0.011	30.660	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	132	LEU	0	-0.043	-0.007	25.399	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	133	ALA	0	0.001	0.000	29.195	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	134	LEU	0	0.017	0.012	31.786	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.001	-0.002	28.789	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	136	PHE	0	-0.032	-0.030	28.472	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.011	-0.011	31.160	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	PHE	0	-0.039	-0.020	34.911	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	139	SER	0	-0.022	-0.001	31.268	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	PHE	0	-0.085	-0.032	29.969	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	LYS	1	1.038	1.014	35.299	0.016	0.016	0.000	0.000	0.000	0.000
124	A	142	PHE	0	-0.044	-0.031	36.809	0.000	0.000	0.000	0.000	0.000	0.000
125	A	143	ASN	0	0.031	0.012	38.190	0.000	0.000	0.000	0.000	0.000	0.000
126	A	144	GLN	0	0.051	0.037	35.917	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	145	ARG	1	0.890	0.956	26.966	0.028	0.028	0.000	0.000	0.000	0.000
128	A	146	SER	0	0.013	-0.015	29.677	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	147	LEU	0	0.010	0.007	23.608	0.001	0.001	0.000	0.000	0.000	0.000
130	A	148	LEU	0	0.052	0.028	27.698	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	MET	0	0.042	0.027	30.335	0.002	0.002	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.042	-0.016	26.405	0.001	0.001	0.000	0.000	0.000	0.000
133	A	151	ILE	0	0.000	0.006	26.298	0.001	0.001	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.026	0.010	29.653	0.001	0.001	0.000	0.000	0.000	0.000
135	A	153	ILE	0	-0.019	-0.001	32.430	0.001	0.001	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.028	0.011	30.473	0.001	0.001	0.000	0.000	0.000	0.000
137	A	155	MET	0	-0.018	-0.005	31.546	0.001	0.001	0.000	0.000	0.000	0.000
138	A	156	ILE	0	0.002	0.001	33.220	0.001	0.001	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.001	-0.002	33.064	0.001	0.001	0.000	0.000	0.000	0.000
140	A	158	SER	0	0.008	0.011	31.681	0.001	0.001	0.000	0.000	0.000	0.000
141	A	159	GLY	0	0.005	0.030	34.119	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	LEU	0	0.011	-0.007	37.441	0.000	0.000	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.003	-0.010	34.458	0.000	0.000	0.000	0.000	0.000	0.000
144	A	162	SER	0	-0.023	-0.019	35.729	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	ALA	0	0.020	0.024	37.571	0.000	0.000	0.000	0.000	0.000	0.000
146	A	164	LEU	0	-0.004	-0.003	40.263	0.000	0.000	0.000	0.000	0.000	0.000
147	A	165	VAL	0	-0.016	0.002	36.724	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.039	-0.031	40.164	0.000	0.000	0.000	0.000	0.000	0.000
149	A	167	LEU	0	-0.019	-0.004	42.481	0.000	0.000	0.000	0.000	0.000	0.000
150	A	168	LEU	0	-0.004	-0.008	41.472	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	GLN	0	0.021	0.001	40.472	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	TYR	0	-0.034	-0.002	44.552	0.000	0.000	0.000	0.000	0.000	0.000
153	A	171	ILE	0	-0.049	-0.023	47.622	0.000	0.000	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.071	-0.018	46.417	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	ASP	-1	-0.760	-0.895	48.492	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	THR	0	-0.015	-0.031	48.443	0.000	0.000	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.952	-0.959	48.868	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.848	-0.909	46.022	0.001	0.001	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.785	0.874	45.102	0.000	0.000	0.000	0.000	0.000	0.000
160	A	178	LEU	0	0.002	0.017	43.658	0.000	0.000	0.000	0.000	0.000	0.000
161	A	179	PRO	0	0.031	0.002	42.600	0.000	0.000	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.029	-0.007	40.591	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	ILE	0	-0.031	-0.016	38.920	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	VAL	0	0.004	-0.005	37.875	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	PHE	0	0.028	-0.004	36.710	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	TRP	0	-0.014	0.014	32.249	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.037	-0.018	33.002	0.001	0.001	0.000	0.000	0.000	0.000
168	A	186	MET	0	-0.039	0.009	32.125	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	GLY	0	0.047	0.048	29.258	0.001	0.001	0.000	0.000	0.000	0.000
170	A	188	SER	0	-0.034	-0.019	28.523	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	PHE	0	0.034	0.001	22.825	0.002	0.002	0.000	0.000	0.000	0.000
172	A	190	ALA	0	0.059	0.042	28.286	0.002	0.002	0.000	0.000	0.000	0.000
173	A	191	THR	0	-0.015	-0.001	31.725	0.001	0.001	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.029	-0.015	27.860	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	ASN	0	0.055	0.021	29.943	0.001	0.001	0.000	0.000	0.000	0.000
176	A	194	TRP	0	0.048	-0.011	25.445	0.002	0.002	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.862	-0.893	29.032	0.012	0.012	0.000	0.000	0.000	0.000
178	A	196	LYS	1	0.897	0.942	28.553	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	197	LEU	0	-0.016	0.002	22.420	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.020	-0.004	24.414	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	PHE	0	-0.014	0.010	25.763	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.005	-0.008	20.043	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	201	PHE	0	0.015	-0.006	18.189	0.002	0.002	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.035	0.029	20.477	0.001	0.001	0.000	0.000	0.000	0.000
185	A	203	PRO	0	0.019	0.001	20.972	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	204	PHE	0	0.035	0.025	14.851	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.040	0.033	15.211	0.009	0.009	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.011	0.018	16.068	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	207	CYS	0	-0.028	-0.036	16.669	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	208	SER	0	0.008	-0.022	12.642	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.023	-0.012	11.860	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	ILE	0	-0.005	0.008	12.367	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	211	LEU	0	0.006	0.006	12.639	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	212	LEU	0	-0.007	-0.005	6.635	0.007	0.007	0.000	0.000	0.000	0.000
195	A	213	SER	0	-0.067	-0.038	8.433	-0.212	-0.212	0.000	0.000	0.000	0.000
196	A	214	LEU	0	-0.061	-0.030	10.895	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	215	SER	0	0.045	0.021	5.875	0.086	0.086	0.000	0.000	0.000	0.000
198	A	216	TRP	0	0.022	0.005	8.706	0.113	0.113	0.000	0.000	0.000	0.000
199	A	217	ARG	1	0.986	0.978	9.706	0.266	0.266	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.054	0.035	10.960	0.032	0.032	0.000	0.000	0.000	0.000
201	A	219	ASN	0	0.017	0.016	9.468	0.106	0.106	0.000	0.000	0.000	0.000
202	A	220	LEU	0	-0.005	0.001	13.449	0.006	0.006	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.038	-0.013	15.677	0.002	0.002	0.000	0.000	0.000	0.000
204	A	222	SER	0	-0.052	-0.023	16.885	0.005	0.005	0.000	0.000	0.000	0.000
205	A	223	LEU	0	0.017	0.028	18.468	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.810	-0.911	21.301	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	225	GLU	-1	-0.912	-0.956	25.057	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.846	0.905	27.126	0.035	0.035	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.836	-0.914	22.932	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	228	ALA	0	-0.013	-0.010	22.857	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	229	LYS	1	0.909	0.953	23.855	0.047	0.047	0.000	0.000	0.000	0.000
212	A	230	ALA	0	0.011	0.012	26.416	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.008	0.002	20.250	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	232	GLY	0	-0.021	0.004	22.141	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	233	VAL	0	-0.058	-0.031	19.450	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.953	0.973	21.960	0.087	0.087	0.000	0.000	0.000	0.000
217	A	235	MET	0	0.029	0.021	20.143	0.002	0.002	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.017	0.008	22.866	0.002	0.002	0.000	0.000	0.000	0.000
219	A	237	PRO	0	0.033	0.003	23.533	0.003	0.003	0.000	0.000	0.000	0.000
220	A	238	LEU	0	0.028	0.024	16.515	0.000	0.000	0.000	0.000	0.000	0.000
221	A	239	ARG	1	0.947	0.965	19.742	0.040	0.040	0.000	0.000	0.000	0.000
222	A	240	TRP	0	0.038	0.018	21.427	0.006	0.006	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.001	0.021	17.926	0.004	0.004	0.000	0.000	0.000	0.000
224	A	242	VAL	0	0.032	0.002	16.171	0.005	0.005	0.000	0.000	0.000	0.000
225	A	243	ILE	0	-0.004	-0.006	18.697	0.011	0.011	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.007	0.013	21.743	0.006	0.006	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.025	0.023	17.019	0.005	0.005	0.000	0.000	0.000	0.000
228	A	246	SER	0	-0.001	0.001	18.433	0.012	0.012	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.040	0.000	19.451	0.005	0.005	0.000	0.000	0.000	0.000
230	A	248	SER	0	-0.017	-0.018	21.765	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.021	0.003	16.350	0.002	0.002	0.000	0.000	0.000	0.000
232	A	250	VAL	0	0.016	0.000	20.946	0.001	0.001	0.000	0.000	0.000	0.000
233	A	251	ALA	0	0.024	0.028	23.143	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	252	CYS	0	-0.041	-0.031	23.697	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	253	GLN	0	-0.009	-0.015	22.149	0.000	0.000	0.000	0.000	0.000	0.000
236	A	254	VAL	0	-0.018	-0.002	24.495	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	ALA	0	-0.021	-0.012	27.640	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	256	ILE	0	-0.064	-0.025	24.695	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	257	SER	0	-0.075	-0.045	25.782	0.002	0.002	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.069	0.063	28.195	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	SER	0	-0.010	-0.045	27.659	0.002	0.002	0.000	0.000	0.000	0.000
242	A	260	ILE	0	0.019	0.026	23.361	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	261	GLY	0	0.033	0.010	24.019	0.002	0.002	0.000	0.000	0.000	0.000
244	A	262	TRP	0	-0.012	-0.009	22.793	0.000	0.000	0.000	0.000	0.000	0.000
245	A	263	VAL	0	0.049	0.028	17.757	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	264	GLY	0	0.007	-0.006	16.855	0.001	0.001	0.000	0.000	0.000	0.000
247	A	265	LEU	0	-0.029	-0.005	17.093	0.005	0.005	0.000	0.000	0.000	0.000
248	A	266	ILE	0	0.043	0.013	17.550	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	267	ILE	0	0.037	0.035	12.301	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	268	PRO	0	0.006	0.006	11.461	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	269	HIS	0	-0.010	0.004	11.619	0.005	0.005	0.000	0.000	0.000	0.000
252	A	270	LEU	0	0.065	0.024	12.767	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	271	SER	0	-0.012	-0.023	7.809	-0.070	-0.070	0.000	0.000	0.000	0.000
254	A	272	ARG	1	0.835	0.922	8.060	-0.121	-0.121	0.000	0.000	0.000	0.000
255	A	273	MET	0	-0.069	-0.026	9.948	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	274	LEU	0	-0.029	-0.004	6.489	-0.085	-0.085	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.037	-0.026	2.428	-1.123	-1.168	3.020	-0.621	-2.354	0.000
258	A	276	GLY	0	0.014	0.027	5.163	0.373	0.488	-0.001	-0.003	-0.110	0.000
259	A	277	ALA	0	0.015	-0.019	8.323	0.135	0.135	0.000	0.000	0.000	0.000
260	A	278	ASN	0	0.036	0.031	6.964	-0.067	-0.067	0.000	0.000	0.000	0.000
261	A	279	HIS	0	0.072	0.003	7.096	0.420	0.420	0.000	0.000	0.000	0.000
262	A	280	GLN	0	-0.017	-0.010	4.152	0.636	0.788	-0.001	-0.008	-0.142	0.000
263	A	281	SER	0	-0.027	-0.020	2.322	-9.077	-7.241	8.450	-3.845	-6.440	0.023
264	A	282	LEU	0	-0.026	-0.011	3.318	-0.715	-0.871	0.040	0.972	-0.856	-0.002
265	A	283	LEU	0	0.005	0.020	6.032	-0.186	-0.186	0.000	0.000	0.000	0.000
266	A	284	PRO	0	0.046	0.024	3.112	-1.168	-0.201	0.300	-0.330	-0.937	0.002
267	A	285	CYS	0	0.010	0.009	3.601	-0.847	-0.599	0.001	-0.030	-0.219	0.000
268	A	286	THR	0	-0.020	-0.012	5.334	-0.288	-0.263	-0.001	-0.001	-0.023	0.000
269	A	287	MET	0	-0.036	-0.012	8.540	-0.098	-0.098	0.000	0.000	0.000	0.000
270	A	288	LEU	0	0.023	0.011	6.299	-0.089	-0.089	0.000	0.000	0.000	0.000
271	A	289	VAL	0	-0.006	-0.004	8.744	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	290	GLY	0	0.028	0.000	11.070	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.034	0.000	13.006	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	292	THR	0	0.003	-0.015	12.832	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	293	TYR	0	0.002	0.004	15.092	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	294	MET	0	-0.006	0.018	17.005	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	295	LEU	0	-0.022	0.003	18.649	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.029	-0.018	17.965	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.034	0.013	21.232	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	298	ASP	-1	-0.794	-0.925	22.958	0.019	0.019	0.000	0.000	0.000	0.000
281	A	299	ASN	0	-0.111	-0.052	23.079	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	300	VAL	0	0.041	0.022	25.446	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.005	-0.005	27.522	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	302	ARG	1	0.818	0.926	26.645	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	303	SER	0	-0.035	-0.034	28.929	0.000	0.000	0.000	0.000	0.000	0.000
286	A	304	LEU	0	-0.064	-0.019	31.012	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	305	SER	0	-0.031	-0.017	32.741	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	306	ASP	-1	-0.883	-0.926	35.514	0.004	0.004	0.000	0.000	0.000	0.000
289	A	307	ALA	0	-0.054	-0.025	37.767	0.001	0.001	0.000	0.000	0.000	0.000
290	A	308	GLU	-1	-0.785	-0.882	31.945	0.011	0.011	0.000	0.000	0.000	0.000
291	A	309	ILE	0	0.002	0.018	31.547	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	310	PRO	0	0.026	0.000	31.374	0.001	0.001	0.000	0.000	0.000	0.000
293	A	311	ILE	0	0.017	0.000	23.869	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	312	SER	0	-0.033	-0.031	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	313	ILE	0	-0.006	-0.005	28.279	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	314	LEU	0	0.030	0.007	26.713	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	315	THR	0	-0.026	-0.026	22.813	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	316	ALA	0	-0.022	0.001	24.596	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	317	LEU	0	0.007	0.001	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	318	ILE	0	-0.017	0.004	22.717	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.017	-0.012	22.394	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	320	ALA	0	-0.003	0.012	23.396	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	321	PRO	0	0.037	0.018	25.568	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.001	0.010	18.832	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	323	PHE	0	-0.010	-0.026	21.071	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	324	GLY	0	0.029	0.021	22.560	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	325	VAL	0	-0.008	-0.004	21.636	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	326	LEU	0	-0.067	-0.048	16.972	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	327	VAL	0	-0.023	-0.004	20.488	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	328	TYR	0	-0.033	-0.017	22.865	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	329	LYS	1	0.876	0.956	18.357	0.131	0.131	0.000	0.000	0.000	0.000
312	A	330	LEU	0	-0.001	0.008	20.455	-0.013	-0.013	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:TYR)