FMO DATABASE

FMODB ID: 17ZZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4391959.113143
FMO2-HF: Nuclear repulsion	4274957.869192
FMO2-HF: Total energy	-117001.243951
FMO2-MP2: Total energy	-117345.471274

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.
-19.443	-10.857	16.498	-6.652	-18.431	0.027

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 : 0.093 / q_NPA : 0.037

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	0.996	0.987	3.538	-3.206	-1.339	0.004	-0.783	-1.089	0.003
4	A	9	ILE	0	0.010	0.014	2.354	-1.981	-0.019	1.017	-0.842	-2.138	-0.001
5	A	10	LEU	0	0.020	0.006	2.441	-1.931	-0.200	3.192	-1.039	-3.884	0.007
6	A	11	PHE	0	-0.002	0.007	5.648	0.117	0.117	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.029	0.009	7.781	0.021	0.021	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.001	-0.005	6.137	0.066	0.066	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.015	-0.004	9.377	0.067	0.067	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.019	0.007	11.091	0.008	0.008	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.017	0.002	12.414	0.003	0.003	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.004	0.025	12.722	0.010	0.010	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.019	0.007	14.803	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.006	0.004	16.783	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.008	-0.017	17.212	0.002	0.002	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.004	0.020	19.098	0.000	0.000	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.004	-0.007	20.852	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	23	ILE	0	0.022	0.006	22.210	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.005	-0.011	22.612	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.006	-0.018	25.196	0.000	0.000	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.050	-0.021	27.756	0.000	0.000	0.000	0.000	0.000	0.000
22	A	27	ILE	0	0.044	0.034	26.719	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.046	0.015	30.580	0.001	0.001	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.974	0.988	33.664	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	30	TYR	0	0.022	0.000	35.883	0.000	0.000	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.011	0.024	31.987	0.001	0.001	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.010	0.007	30.457	0.000	0.000	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.016	-0.015	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.010	0.010	31.819	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.004	-0.005	31.353	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.005	0.016	24.538	0.002	0.002	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.004	0.007	25.001	0.003	0.003	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.936	-0.932	36.617	0.013	0.013	0.000	0.000	0.000	0.000
34	A	52	PRO	0	0.097	0.041	38.256	0.000	0.000	0.000	0.000	0.000	0.000
35	A	53	VAL	0	0.005	-0.005	38.460	0.000	0.000	0.000	0.000	0.000	0.000
36	A	54	GLN	0	0.046	-0.010	34.872	0.000	0.000	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.041	-0.023	33.812	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	GLN	0	0.029	0.015	33.672	0.000	0.000	0.000	0.000	0.000	0.000
39	A	57	VAL	0	0.011	0.006	33.480	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	ILE	0	-0.015	-0.004	28.728	0.000	0.000	0.000	0.000	0.000	0.000
41	A	59	PHE	0	0.018	-0.001	29.384	0.001	0.001	0.000	0.000	0.000	0.000
42	A	60	GLN	0	-0.025	-0.005	31.201	0.000	0.000	0.000	0.000	0.000	0.000
43	A	61	VAL	0	-0.004	0.003	31.926	0.000	0.000	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.825	0.912	27.936	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	63	LEU	0	0.027	0.014	23.807	0.001	0.001	0.000	0.000	0.000	0.000
46	A	64	PRO	0	0.008	0.002	25.121	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.794	0.893	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	66	ILE	0	-0.015	-0.001	21.538	0.002	0.002	0.000	0.000	0.000	0.000
49	A	67	LEU	0	0.012	-0.002	20.528	0.005	0.005	0.000	0.000	0.000	0.000
50	A	68	THR	0	0.011	-0.006	20.605	0.006	0.006	0.000	0.000	0.000	0.000
51	A	69	ALA	0	0.000	0.006	21.352	0.004	0.004	0.000	0.000	0.000	0.000
52	A	70	LEU	0	-0.022	-0.007	16.206	0.005	0.005	0.000	0.000	0.000	0.000
53	A	71	CYS	0	-0.039	-0.022	16.530	0.016	0.016	0.000	0.000	0.000	0.000
54	A	72	VAL	0	0.033	0.016	17.544	0.009	0.009	0.000	0.000	0.000	0.000
55	A	73	GLY	0	-0.005	-0.011	17.105	0.001	0.001	0.000	0.000	0.000	0.000
56	A	74	ALA	0	-0.028	-0.011	13.204	0.009	0.009	0.000	0.000	0.000	0.000
57	A	75	GLY	0	0.015	0.003	13.997	0.025	0.025	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.014	0.003	16.546	0.006	0.006	0.000	0.000	0.000	0.000
59	A	77	ALA	0	-0.021	-0.008	12.661	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	78	LEU	0	-0.009	0.001	11.398	0.015	0.015	0.000	0.000	0.000	0.000
61	A	79	SER	0	0.008	-0.029	13.446	0.001	0.001	0.000	0.000	0.000	0.000
62	A	80	GLY	0	0.006	-0.003	16.406	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	81	VAL	0	-0.018	-0.005	10.410	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	82	VAL	0	0.011	0.003	13.031	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	83	LEU	0	-0.025	0.005	15.177	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	84	GLN	0	0.014	0.010	15.678	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	85	GLY	0	0.035	0.031	15.773	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	86	ILE	0	-0.080	-0.048	16.529	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	87	PHE	0	-0.058	-0.049	19.715	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.779	0.884	19.264	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	89	ASN	0	0.065	0.039	19.716	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	90	PRO	0	0.008	-0.001	17.386	0.009	0.009	0.000	0.000	0.000	0.000
73	A	91	LEU	0	0.020	0.003	18.638	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	92	VAL	0	-0.033	0.003	20.180	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	93	ASN	0	0.046	0.011	19.758	0.005	0.005	0.000	0.000	0.000	0.000
76	A	94	PRO	0	0.015	0.004	19.213	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	95	HIS	0	-0.021	-0.018	21.410	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.001	0.012	23.155	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	97	ILE	0	-0.006	-0.006	23.439	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.047	0.024	27.023	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.011	-0.007	24.784	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	100	THR	0	0.036	0.030	25.545	0.000	0.000	0.000	0.000	0.000	0.000
83	A	101	SER	0	0.021	0.007	28.255	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	102	GLY	0	0.039	0.026	31.531	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	SER	0	-0.020	-0.033	29.037	0.000	0.000	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.006	0.001	31.414	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	105	PHE	0	0.022	0.012	33.181	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	GLY	0	0.022	0.014	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	107	GLY	0	0.030	0.025	34.661	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	THR	0	0.009	-0.014	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.024	-0.009	38.479	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	ALA	0	-0.005	-0.002	38.090	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	ILE	0	-0.018	-0.007	36.909	0.000	0.000	0.000	0.000	0.000	0.000
94	A	112	PHE	0	-0.021	-0.008	41.017	0.000	0.000	0.000	0.000	0.000	0.000
95	A	113	PHE	0	-0.025	-0.017	43.653	0.000	0.000	0.000	0.000	0.000	0.000
96	A	114	GLY	0	-0.012	0.009	44.173	0.000	0.000	0.000	0.000	0.000	0.000
97	A	115	PHE	0	-0.059	-0.025	39.715	0.000	0.000	0.000	0.000	0.000	0.000
98	A	116	SER	0	0.029	0.016	40.615	0.000	0.000	0.000	0.000	0.000	0.000
99	A	117	LEU	0	0.037	0.020	34.070	0.000	0.000	0.000	0.000	0.000	0.000
100	A	118	TYR	0	0.001	-0.038	33.742	0.000	0.000	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.035	0.038	35.996	0.000	0.000	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.045	0.020	33.780	0.000	0.000	0.000	0.000	0.000	0.000
103	A	121	PHE	0	-0.012	-0.004	31.571	0.001	0.001	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.027	-0.034	32.314	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	SER	0	-0.004	-0.011	34.115	0.000	0.000	0.000	0.000	0.000	0.000
106	A	124	THR	0	-0.046	-0.032	30.357	0.000	0.000	0.000	0.000	0.000	0.000
107	A	125	ILE	0	0.006	-0.009	28.307	0.001	0.001	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.035	0.008	30.652	0.000	0.000	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.067	0.023	33.388	0.000	0.000	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.034	0.042	29.511	0.000	0.000	0.000	0.000	0.000	0.000
111	A	129	PHE	0	-0.006	-0.034	25.754	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	GLY	0	0.014	0.009	29.944	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	131	THR	0	-0.008	-0.014	30.548	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	132	LEU	0	-0.042	-0.016	25.476	0.000	0.000	0.000	0.000	0.000	0.000
115	A	133	ALA	0	0.000	0.004	29.198	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	LEU	0	0.018	0.010	31.990	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.007	-0.002	28.547	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	136	PHE	0	-0.027	-0.029	28.425	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.003	-0.012	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	PHE	0	-0.018	-0.013	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	139	SER	0	-0.036	-0.016	31.433	0.000	0.000	0.000	0.000	0.000	0.000
122	A	140	PHE	0	-0.032	-0.008	30.118	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	141	LYS	1	0.999	0.996	35.460	0.005	0.005	0.000	0.000	0.000	0.000
124	A	142	PHE	0	0.000	0.007	36.684	0.000	0.000	0.000	0.000	0.000	0.000
125	A	143	ASN	0	0.004	-0.014	38.538	0.000	0.000	0.000	0.000	0.000	0.000
126	A	144	GLN	0	0.047	0.033	35.831	0.000	0.000	0.000	0.000	0.000	0.000
127	A	145	ARG	1	0.879	0.957	27.245	0.004	0.004	0.000	0.000	0.000	0.000
128	A	146	SER	0	0.020	-0.003	30.046	0.000	0.000	0.000	0.000	0.000	0.000
129	A	147	LEU	0	0.011	-0.001	23.761	0.000	0.000	0.000	0.000	0.000	0.000
130	A	148	LEU	0	0.044	0.026	27.757	0.001	0.001	0.000	0.000	0.000	0.000
131	A	149	MET	0	0.025	0.019	30.378	0.000	0.000	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.032	-0.014	26.516	0.000	0.000	0.000	0.000	0.000	0.000
133	A	151	ILE	0	0.013	0.014	25.961	0.001	0.001	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.024	0.009	29.403	0.000	0.000	0.000	0.000	0.000	0.000
135	A	153	ILE	0	-0.012	0.006	32.350	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.026	0.019	30.013	0.000	0.000	0.000	0.000	0.000	0.000
137	A	155	MET	0	0.002	0.010	31.073	0.000	0.000	0.000	0.000	0.000	0.000
138	A	156	ILE	0	0.006	-0.001	32.904	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.007	-0.005	32.847	0.000	0.000	0.000	0.000	0.000	0.000
140	A	158	SER	0	-0.006	-0.012	31.573	0.001	0.001	0.000	0.000	0.000	0.000
141	A	159	GLY	0	0.003	0.032	33.957	0.000	0.000	0.000	0.000	0.000	0.000
142	A	160	LEU	0	0.003	-0.006	37.425	0.000	0.000	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.007	0.001	34.329	0.000	0.000	0.000	0.000	0.000	0.000
144	A	162	SER	0	-0.015	-0.018	35.531	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	ALA	0	0.030	0.028	37.317	0.000	0.000	0.000	0.000	0.000	0.000
146	A	164	LEU	0	-0.007	-0.007	40.029	0.000	0.000	0.000	0.000	0.000	0.000
147	A	165	VAL	0	-0.019	-0.001	36.413	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.045	-0.035	39.869	0.000	0.000	0.000	0.000	0.000	0.000
149	A	167	LEU	0	-0.030	-0.011	42.173	0.000	0.000	0.000	0.000	0.000	0.000
150	A	168	LEU	0	-0.002	-0.006	41.213	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	GLN	0	0.030	0.006	40.211	0.000	0.000	0.000	0.000	0.000	0.000
152	A	170	TYR	0	-0.021	0.008	44.243	0.000	0.000	0.000	0.000	0.000	0.000
153	A	171	ILE	0	-0.064	-0.024	47.299	0.000	0.000	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.061	-0.035	46.313	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	ASP	-1	-0.749	-0.876	48.395	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	THR	0	-0.015	-0.019	48.117	0.000	0.000	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.946	-0.963	48.681	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.855	-0.926	45.382	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.771	0.877	44.324	0.000	0.000	0.000	0.000	0.000	0.000
160	A	178	LEU	0	0.024	0.025	43.441	0.000	0.000	0.000	0.000	0.000	0.000
161	A	179	PRO	0	0.012	-0.006	42.477	0.000	0.000	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.025	-0.008	40.704	0.000	0.000	0.000	0.000	0.000	0.000
163	A	181	ILE	0	-0.036	-0.020	39.002	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	VAL	0	0.009	0.005	37.738	0.001	0.001	0.000	0.000	0.000	0.000
165	A	183	PHE	0	0.017	-0.008	36.771	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	TRP	0	-0.030	0.002	32.125	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.032	-0.023	33.022	0.001	0.001	0.000	0.000	0.000	0.000
168	A	186	MET	0	-0.017	0.017	32.438	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	GLY	0	0.049	0.059	29.464	0.000	0.000	0.000	0.000	0.000	0.000
170	A	188	SER	0	-0.056	-0.036	28.433	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	PHE	0	0.030	0.001	22.778	0.002	0.002	0.000	0.000	0.000	0.000
172	A	190	ALA	0	0.067	0.047	28.338	0.001	0.001	0.000	0.000	0.000	0.000
173	A	191	THR	0	-0.015	-0.001	31.812	0.000	0.000	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.027	-0.019	27.819	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	ASN	0	0.028	-0.001	29.581	0.000	0.000	0.000	0.000	0.000	0.000
176	A	194	TRP	0	0.042	-0.003	25.471	0.002	0.002	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.824	-0.869	28.546	0.007	0.007	0.000	0.000	0.000	0.000
178	A	196	LYS	1	0.879	0.935	28.242	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	197	LEU	0	-0.022	0.008	22.446	0.002	0.002	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.010	-0.013	24.253	0.003	0.003	0.000	0.000	0.000	0.000
181	A	199	PHE	0	-0.010	-0.002	25.240	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	PHE	0	-0.001	-0.001	19.785	0.000	0.000	0.000	0.000	0.000	0.000
183	A	201	PHE	0	0.001	-0.010	18.016	0.004	0.004	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.030	0.024	20.200	0.002	0.002	0.000	0.000	0.000	0.000
185	A	203	PRO	0	0.022	0.001	20.782	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	204	PHE	0	0.047	0.027	14.741	0.002	0.002	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.044	0.038	14.829	0.015	0.015	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.001	0.024	15.785	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	207	CYS	0	-0.028	-0.031	16.717	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	208	SER	0	0.004	-0.025	12.537	0.015	0.015	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.036	-0.025	12.008	0.007	0.007	0.000	0.000	0.000	0.000
192	A	210	ILE	0	-0.008	0.008	12.454	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	211	LEU	0	0.001	0.008	12.737	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	212	LEU	0	-0.009	-0.014	6.681	0.052	0.052	0.000	0.000	0.000	0.000
195	A	213	SER	0	-0.072	-0.043	8.641	-0.155	-0.155	0.000	0.000	0.000	0.000
196	A	214	LEU	0	-0.017	-0.013	11.169	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	215	SER	0	0.021	0.017	5.691	0.064	0.064	0.000	0.000	0.000	0.000
198	A	216	TRP	0	0.019	-0.003	8.293	0.092	0.092	0.000	0.000	0.000	0.000
199	A	217	ARG	1	0.964	0.972	9.410	0.148	0.148	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.031	0.015	10.660	0.010	0.010	0.000	0.000	0.000	0.000
201	A	219	ASN	0	0.019	0.019	9.620	0.063	0.063	0.000	0.000	0.000	0.000
202	A	220	LEU	0	0.010	0.012	13.519	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.039	-0.017	15.741	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	222	SER	0	-0.017	-0.003	17.156	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	223	LEU	0	0.011	0.023	18.713	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.762	-0.875	21.681	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	225	GLU	-1	-0.905	-0.938	25.205	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.823	0.884	27.372	0.008	0.008	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.842	-0.918	22.920	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	228	ALA	0	-0.040	-0.028	22.768	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	229	LYS	1	0.909	0.953	23.790	0.019	0.019	0.000	0.000	0.000	0.000
212	A	230	ALA	0	0.015	0.011	26.258	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	231	LEU	0	0.000	0.010	20.243	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	232	GLY	0	-0.015	0.001	21.872	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	233	VAL	0	-0.047	-0.027	19.640	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.981	0.993	22.008	0.053	0.053	0.000	0.000	0.000	0.000
217	A	235	MET	0	0.015	0.005	19.866	0.003	0.003	0.000	0.000	0.000	0.000
218	A	236	ALA	0	-0.005	0.001	23.070	0.004	0.004	0.000	0.000	0.000	0.000
219	A	237	PRO	0	0.033	-0.001	23.764	0.003	0.003	0.000	0.000	0.000	0.000
220	A	238	LEU	0	0.009	0.020	16.714	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	ARG	1	0.953	0.963	19.865	0.000	0.000	0.000	0.000	0.000	0.000
222	A	240	TRP	0	0.015	0.018	21.608	0.006	0.006	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.004	0.016	17.991	0.003	0.003	0.000	0.000	0.000	0.000
224	A	242	VAL	0	0.033	0.005	16.226	0.004	0.004	0.000	0.000	0.000	0.000
225	A	243	ILE	0	-0.008	-0.007	18.657	0.009	0.009	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.002	0.010	21.702	0.003	0.003	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.018	0.016	17.177	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	SER	0	-0.006	0.006	18.361	0.004	0.004	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.053	0.017	19.390	0.001	0.001	0.000	0.000	0.000	0.000
230	A	248	SER	0	-0.015	-0.016	21.728	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.018	0.001	16.293	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	250	VAL	0	0.004	0.001	20.863	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	251	ALA	0	0.015	0.014	23.171	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	252	CYS	0	-0.034	-0.023	23.579	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	253	GLN	0	-0.001	-0.015	22.156	0.000	0.000	0.000	0.000	0.000	0.000
236	A	254	VAL	0	-0.013	0.008	24.379	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	255	ALA	0	-0.003	0.002	27.638	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	256	ILE	0	-0.041	-0.014	24.427	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	257	SER	0	-0.084	-0.048	25.819	0.000	0.000	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.091	0.063	28.224	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	SER	0	-0.024	-0.040	27.685	0.003	0.003	0.000	0.000	0.000	0.000
242	A	260	ILE	0	0.017	0.010	23.077	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	261	GLY	0	0.028	0.009	23.548	0.004	0.004	0.000	0.000	0.000	0.000
244	A	262	TRP	0	-0.003	0.009	22.656	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	263	VAL	0	0.060	0.029	17.755	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	264	GLY	0	0.006	-0.007	16.531	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	265	LEU	0	-0.028	0.004	17.094	0.010	0.010	0.000	0.000	0.000	0.000
248	A	266	ILE	0	0.036	0.015	17.249	0.000	0.000	0.000	0.000	0.000	0.000
249	A	267	ILE	0	0.033	0.044	12.081	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	268	PRO	0	-0.002	0.003	11.302	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	269	HIS	0	0.014	0.010	11.676	0.003	0.003	0.000	0.000	0.000	0.000
252	A	270	LEU	0	0.040	0.008	12.798	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	271	SER	0	0.007	-0.019	7.721	-0.092	-0.092	0.000	0.000	0.000	0.000
254	A	272	ARG	1	0.830	0.913	7.972	-0.150	-0.150	0.000	0.000	0.000	0.000
255	A	273	MET	0	-0.056	-0.024	9.753	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	274	LEU	0	-0.006	0.009	6.587	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.062	-0.032	2.403	-1.749	-1.099	1.661	-0.521	-1.789	-0.002
258	A	276	GLY	0	0.019	0.027	5.276	0.407	0.500	-0.001	-0.002	-0.089	0.000
259	A	277	ALA	0	0.009	-0.022	8.527	0.120	0.120	0.000	0.000	0.000	0.000
260	A	278	ASN	0	0.025	0.020	6.807	-0.116	-0.116	0.000	0.000	0.000	0.000
261	A	279	HIS	0	0.037	-0.007	6.866	0.508	0.508	0.000	0.000	0.000	0.000
262	A	280	GLN	0	0.015	0.013	4.246	0.498	0.664	-0.001	-0.009	-0.155	0.000
263	A	281	SER	0	-0.012	-0.007	2.233	-6.766	-6.236	10.152	-3.729	-6.953	0.022
264	A	282	LEU	0	-0.018	-0.010	3.135	-2.370	-2.048	0.078	0.656	-1.056	-0.005
265	A	283	LEU	0	0.016	0.023	5.885	-0.274	-0.274	0.000	0.000	0.000	0.000
266	A	284	PRO	0	0.040	0.024	2.955	-1.435	-0.355	0.397	-0.367	-1.110	0.003
267	A	285	CYS	0	0.003	0.016	4.007	-0.792	-0.607	-0.001	-0.016	-0.168	0.000
268	A	286	THR	0	-0.041	-0.032	5.513	-0.153	-0.153	0.000	0.000	0.000	0.000
269	A	287	MET	0	-0.013	-0.002	8.565	-0.076	-0.076	0.000	0.000	0.000	0.000
270	A	288	LEU	0	0.036	0.019	6.630	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	289	VAL	0	0.006	0.007	8.849	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	290	GLY	0	0.021	-0.009	11.201	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.020	0.005	13.178	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	292	THR	0	-0.006	-0.022	12.944	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	293	TYR	0	-0.024	-0.013	15.294	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	294	MET	0	-0.005	0.014	17.271	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	295	LEU	0	-0.023	-0.004	18.700	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.007	0.001	18.340	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.018	0.006	21.317	0.000	0.000	0.000	0.000	0.000	0.000
280	A	298	ASP	-1	-0.803	-0.897	23.186	0.007	0.007	0.000	0.000	0.000	0.000
281	A	299	ASN	0	-0.056	-0.038	23.064	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	300	VAL	0	0.053	0.041	25.384	0.000	0.000	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.014	-0.008	27.354	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	ARG	1	0.764	0.875	26.295	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	303	SER	0	-0.047	-0.041	29.413	0.001	0.001	0.000	0.000	0.000	0.000
286	A	304	LEU	0	-0.083	-0.026	31.342	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	305	SER	0	-0.011	-0.011	33.066	0.000	0.000	0.000	0.000	0.000	0.000
288	A	306	ASP	-1	-0.905	-0.946	35.619	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	307	ALA	0	-0.032	-0.016	37.259	0.001	0.001	0.000	0.000	0.000	0.000
290	A	308	GLU	-1	-0.796	-0.882	31.840	0.002	0.002	0.000	0.000	0.000	0.000
291	A	309	ILE	0	0.018	0.021	31.701	0.000	0.000	0.000	0.000	0.000	0.000
292	A	310	PRO	0	0.006	0.003	31.496	0.000	0.000	0.000	0.000	0.000	0.000
293	A	311	ILE	0	0.018	0.001	24.075	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	312	SER	0	-0.048	-0.043	26.950	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	313	ILE	0	0.028	0.020	27.999	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	314	LEU	0	0.030	0.016	26.777	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	315	THR	0	-0.034	-0.041	22.729	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	316	ALA	0	-0.014	-0.005	24.437	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	317	LEU	0	0.000	-0.004	27.067	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	318	ILE	0	-0.013	0.007	22.569	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.017	-0.009	22.299	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	320	ALA	0	-0.008	0.002	23.230	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	321	PRO	0	0.020	0.013	25.866	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.004	0.009	18.755	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	323	PHE	0	0.007	-0.019	21.133	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	324	GLY	0	0.037	0.024	22.436	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	325	VAL	0	-0.004	-0.013	21.404	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	326	LEU	0	-0.074	-0.049	16.755	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	327	VAL	0	-0.026	-0.007	20.058	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	328	TYR	0	-0.003	0.004	22.593	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	329	LYS	1	0.869	0.956	18.193	0.136	0.136	0.000	0.000	0.000	0.000
312	A	330	LEU	0	-0.014	-0.001	20.166	-0.013	-0.013	0.000	0.000	0.000	0.000

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