FMO DATABASE

FMODB ID: LNM19

Calculation Name: 2R3Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R3Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEE3

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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3468501.915699
FMO2-HF: Nuclear repulsion	3363702.73276
FMO2-HF: Total energy	-104799.182939
FMO2-MP2: Total energy	-105108.216336

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:42:MET)

Summations of interaction energy for fragment #1(A:42:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.242	2.642	-0.022	-1.127	-1.25	0.005

Interaction energy analysis for fragmet #1(A:42:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.006

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	44	PRO	0	0.001	0.008	3.806	-0.610	1.790	-0.022	-1.127	-1.250	0.005
4	A	45	ALA	0	0.048	0.031	6.140	0.126	0.126	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.012	-0.022	8.495	0.007	0.007	0.000	0.000	0.000	0.000
6	A	47	TYR	0	0.076	0.043	11.524	0.009	0.009	0.000	0.000	0.000	0.000
7	A	48	ASN	0	0.052	0.021	13.702	0.004	0.004	0.000	0.000	0.000	0.000
8	A	49	LEU	0	-0.007	0.010	14.753	0.031	0.031	0.000	0.000	0.000	0.000
9	A	50	ALA	0	0.030	0.014	16.438	0.033	0.033	0.000	0.000	0.000	0.000
10	A	51	VAL	0	0.019	0.010	18.681	0.023	0.023	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.864	0.916	14.675	0.550	0.550	0.000	0.000	0.000	0.000
12	A	53	ARG	1	0.846	0.911	19.354	0.272	0.272	0.000	0.000	0.000	0.000
13	A	54	ALA	0	0.040	0.020	22.508	0.018	0.018	0.000	0.000	0.000	0.000
14	A	55	ALA	0	0.002	0.013	23.569	0.016	0.016	0.000	0.000	0.000	0.000
15	A	56	PRO	0	-0.006	-0.004	24.208	0.015	0.015	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.003	0.011	27.363	0.012	0.012	0.000	0.000	0.000	0.000
17	A	58	VAL	0	-0.048	-0.004	28.064	0.012	0.012	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.018	-0.006	30.620	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	60	ASN	0	0.032	0.021	31.999	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	61	VAL	0	-0.012	-0.019	34.945	0.002	0.002	0.000	0.000	0.000	0.000
21	A	62	TYR	0	-0.036	-0.039	35.873	0.000	0.000	0.000	0.000	0.000	0.000
22	A	63	ASN	0	-0.003	0.009	41.339	0.002	0.002	0.000	0.000	0.000	0.000
23	A	64	ARG	1	0.889	0.918	44.432	0.065	0.065	0.000	0.000	0.000	0.000
24	A	65	GLY	0	0.026	0.016	47.304	0.001	0.001	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.011	-0.032	50.972	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	67	ASN	0	-0.044	-0.019	54.153	0.002	0.002	0.000	0.000	0.000	0.000
27	A	68	THR	0	-0.006	0.002	49.749	0.002	0.002	0.000	0.000	0.000	0.000
28	A	69	ASN	0	-0.013	-0.021	51.494	0.002	0.002	0.000	0.000	0.000	0.000
29	A	70	SER	0	0.002	-0.024	54.559	0.000	0.000	0.000	0.000	0.000	0.000
30	A	71	HIS	0	-0.041	-0.005	56.096	0.002	0.002	0.000	0.000	0.000	0.000
31	A	72	ASN	0	-0.028	-0.008	55.719	0.001	0.001	0.000	0.000	0.000	0.000
32	A	73	GLN	0	-0.037	-0.003	52.144	0.001	0.001	0.000	0.000	0.000	0.000
33	A	74	LEU	0	-0.013	-0.008	48.755	0.000	0.000	0.000	0.000	0.000	0.000
34	A	75	GLU	-1	-0.875	-0.925	47.449	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	76	ILE	0	-0.049	-0.031	41.849	0.000	0.000	0.000	0.000	0.000	0.000
36	A	77	ARG	1	0.857	0.942	45.194	0.049	0.049	0.000	0.000	0.000	0.000
37	A	78	THR	0	0.023	-0.004	42.813	0.001	0.001	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.030	-0.009	36.752	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	80	GLY	0	-0.014	-0.004	36.686	0.003	0.003	0.000	0.000	0.000	0.000
40	A	81	SER	0	-0.033	-0.015	32.928	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	82	GLY	0	0.053	0.039	34.379	0.008	0.008	0.000	0.000	0.000	0.000
42	A	83	VAL	0	-0.027	-0.004	31.846	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	84	ILE	0	-0.004	-0.002	32.998	0.008	0.008	0.000	0.000	0.000	0.000
44	A	85	MET	0	-0.003	0.002	33.582	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	86	ASP	-1	-0.762	-0.859	35.267	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	87	GLN	0	0.060	0.009	35.047	0.000	0.000	0.000	0.000	0.000	0.000
47	A	88	ARG	1	0.817	0.899	38.042	0.071	0.071	0.000	0.000	0.000	0.000
48	A	89	GLY	0	0.023	0.012	39.533	0.003	0.003	0.000	0.000	0.000	0.000
49	A	90	TYR	0	-0.033	-0.008	40.496	0.002	0.002	0.000	0.000	0.000	0.000
50	A	91	ILE	0	0.005	-0.005	37.106	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	92	ILE	0	0.011	0.023	37.011	0.006	0.006	0.000	0.000	0.000	0.000
52	A	93	THR	0	0.006	-0.022	37.362	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	94	ASN	0	0.024	-0.007	38.103	0.000	0.000	0.000	0.000	0.000	0.000
54	A	95	LYS	1	0.847	0.912	40.686	0.040	0.040	0.000	0.000	0.000	0.000
55	A	96	HIS	0	-0.066	-0.069	39.570	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	97	VAL	0	-0.024	-0.001	39.118	0.000	0.000	0.000	0.000	0.000	0.000
57	A	98	ILE	0	-0.041	-0.025	42.545	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	99	ASN	0	0.034	0.038	45.182	0.001	0.001	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.918	-0.966	48.435	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	101	ALA	0	-0.023	0.010	47.652	0.000	0.000	0.000	0.000	0.000	0.000
61	A	102	ASP	-1	-0.815	-0.896	49.732	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	103	GLN	0	0.006	-0.019	46.973	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	104	ILE	0	-0.003	0.014	43.059	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	105	ILE	0	-0.024	-0.003	40.391	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	106	VAL	0	0.008	0.002	37.312	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	107	ALA	0	-0.005	0.001	35.637	0.000	0.000	0.000	0.000	0.000	0.000
67	A	108	LEU	0	-0.011	-0.013	32.742	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	109	GLN	0	-0.018	-0.021	27.652	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	110	ASP	-1	-0.870	-0.915	29.318	-0.149	-0.149	0.000	0.000	0.000	0.000
70	A	111	GLY	0	0.021	0.010	30.647	0.002	0.002	0.000	0.000	0.000	0.000
71	A	112	ARG	1	0.755	0.867	33.467	0.136	0.136	0.000	0.000	0.000	0.000
72	A	113	VAL	0	0.015	-0.005	36.360	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.028	-0.020	37.590	0.002	0.002	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.831	-0.890	41.811	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	116	ALA	0	-0.068	-0.047	42.608	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	117	LEU	0	0.001	0.009	44.676	0.003	0.003	0.000	0.000	0.000	0.000
77	A	118	LEU	0	0.029	0.004	46.134	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	119	VAL	0	-0.038	-0.033	46.074	0.002	0.002	0.000	0.000	0.000	0.000
79	A	120	GLY	0	0.068	0.034	47.448	0.003	0.003	0.000	0.000	0.000	0.000
80	A	121	SER	0	-0.058	-0.032	46.415	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	122	ASP	-1	-0.698	-0.814	45.887	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	123	SER	0	-0.005	-0.017	46.323	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	124	LEU	0	-0.017	0.003	47.047	0.000	0.000	0.000	0.000	0.000	0.000
84	A	125	THR	0	-0.020	-0.037	42.463	0.000	0.000	0.000	0.000	0.000	0.000
85	A	126	ASP	-1	-0.751	-0.854	42.162	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	127	LEU	0	0.005	0.032	38.868	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	128	ALA	0	0.019	-0.010	41.889	0.004	0.004	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.015	0.000	41.796	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	130	LEU	0	-0.003	0.005	40.812	0.003	0.003	0.000	0.000	0.000	0.000
90	A	131	LYS	1	0.884	0.931	42.625	0.068	0.068	0.000	0.000	0.000	0.000
91	A	132	ILE	0	0.022	0.043	38.365	0.003	0.003	0.000	0.000	0.000	0.000
92	A	133	ASN	0	-0.033	-0.032	42.993	0.002	0.002	0.000	0.000	0.000	0.000
93	A	134	ALA	0	0.016	0.008	39.517	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	135	THR	0	0.008	0.004	41.291	0.001	0.001	0.000	0.000	0.000	0.000
95	A	136	GLY	0	0.001	-0.012	38.670	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	137	GLY	0	0.004	0.024	36.143	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	138	LEU	0	-0.004	-0.007	34.827	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	139	PRO	0	0.000	0.020	29.867	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	140	THR	0	-0.007	-0.015	30.808	0.009	0.009	0.000	0.000	0.000	0.000
100	A	141	ILE	0	0.008	-0.004	28.274	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	142	PRO	0	-0.014	0.002	25.046	0.009	0.009	0.000	0.000	0.000	0.000
102	A	143	ILE	0	0.043	0.017	28.024	0.004	0.004	0.000	0.000	0.000	0.000
103	A	144	ASN	0	-0.038	-0.027	26.263	0.008	0.008	0.000	0.000	0.000	0.000
104	A	145	ALA	0	0.036	0.003	29.584	0.004	0.004	0.000	0.000	0.000	0.000
105	A	146	ARG	1	0.948	0.968	31.123	0.061	0.061	0.000	0.000	0.000	0.000
106	A	147	ARG	1	0.803	0.881	23.650	0.103	0.103	0.000	0.000	0.000	0.000
107	A	148	VAL	0	-0.002	-0.004	29.372	0.000	0.000	0.000	0.000	0.000	0.000
108	A	149	PRO	0	-0.023	-0.023	28.244	0.001	0.001	0.000	0.000	0.000	0.000
109	A	150	HIS	0	-0.001	0.009	26.501	0.011	0.011	0.000	0.000	0.000	0.000
110	A	151	ILE	0	-0.012	-0.007	27.170	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	152	GLY	0	0.006	0.003	25.056	0.007	0.007	0.000	0.000	0.000	0.000
112	A	153	ASP	-1	-0.898	-0.939	22.890	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	154	VAL	0	-0.011	-0.008	17.863	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	155	VAL	0	-0.075	-0.046	21.095	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	156	LEU	0	-0.025	-0.023	18.811	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	157	ALA	0	0.018	0.013	22.984	0.006	0.006	0.000	0.000	0.000	0.000
117	A	158	ILE	0	-0.052	-0.034	23.786	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	159	GLY	0	0.029	-0.006	26.943	0.013	0.013	0.000	0.000	0.000	0.000
119	A	160	ASN	0	0.009	0.009	29.179	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	161	PRO	0	0.022	0.029	29.074	0.009	0.009	0.000	0.000	0.000	0.000
121	A	162	TYR	0	-0.025	-0.056	32.241	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	163	ASN	0	-0.008	0.010	34.112	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	164	LEU	0	-0.010	0.003	29.656	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	165	GLY	0	0.034	0.029	29.297	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	166	GLN	0	-0.057	-0.045	25.973	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	167	THR	0	-0.038	-0.014	24.821	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	168	ILE	0	-0.028	-0.030	20.542	0.002	0.002	0.000	0.000	0.000	0.000
128	A	169	THR	0	-0.020	-0.012	22.350	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	170	GLN	0	-0.019	-0.028	18.171	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.066	0.035	21.516	0.012	0.012	0.000	0.000	0.000	0.000
131	A	172	ILE	0	-0.010	0.001	21.964	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	173	ILE	0	-0.034	0.013	24.191	0.000	0.000	0.000	0.000	0.000	0.000
133	A	174	SER	0	0.043	-0.004	27.517	0.006	0.006	0.000	0.000	0.000	0.000
134	A	175	ALA	0	-0.034	-0.020	29.687	0.007	0.007	0.000	0.000	0.000	0.000
135	A	176	THR	0	-0.002	-0.005	32.420	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	177	GLY	0	0.008	0.002	34.906	0.003	0.003	0.000	0.000	0.000	0.000
137	A	178	ARG	1	0.887	0.948	35.660	0.015	0.015	0.000	0.000	0.000	0.000
138	A	179	ILE	0	0.053	0.020	39.120	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	180	GLY	0	-0.012	0.000	39.365	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	181	LEU	0	-0.011	-0.008	40.250	0.001	0.001	0.000	0.000	0.000	0.000
141	A	182	ASN	0	-0.004	-0.005	43.311	0.000	0.000	0.000	0.000	0.000	0.000
142	A	183	PRO	0	-0.002	0.007	46.281	0.002	0.002	0.000	0.000	0.000	0.000
143	A	184	THR	0	0.016	0.009	48.186	0.001	0.001	0.000	0.000	0.000	0.000
144	A	185	GLY	0	0.044	0.011	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	186	ARG	1	0.972	0.990	44.925	0.015	0.015	0.000	0.000	0.000	0.000
146	A	187	GLN	0	-0.012	-0.009	42.984	0.000	0.000	0.000	0.000	0.000	0.000
147	A	188	ASN	0	-0.046	-0.012	38.959	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	189	PHE	0	0.046	0.024	36.875	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	190	LEU	0	-0.043	-0.027	30.225	0.005	0.005	0.000	0.000	0.000	0.000
150	A	191	GLN	0	0.054	0.021	32.459	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	THR	0	-0.053	-0.049	26.955	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	193	ASP	-1	-0.788	-0.878	25.615	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	194	ALA	0	-0.043	-0.009	25.025	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	195	SER	0	-0.022	-0.020	25.723	0.003	0.003	0.000	0.000	0.000	0.000
155	A	196	ILE	0	-0.002	0.018	27.646	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	197	ASN	0	0.035	0.026	30.216	0.011	0.011	0.000	0.000	0.000	0.000
157	A	198	HIS	0	0.095	0.054	33.188	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	199	GLY	0	0.067	0.043	34.865	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	200	ASN	0	-0.021	-0.022	29.013	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	201	SER	0	0.017	0.017	32.953	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	202	GLY	0	0.009	0.019	35.973	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	203	GLY	0	0.017	0.008	31.893	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	204	ALA	0	0.004	-0.005	28.366	0.006	0.006	0.000	0.000	0.000	0.000
164	A	205	LEU	0	0.014	0.036	26.481	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	206	VAL	0	0.016	-0.002	22.959	0.006	0.006	0.000	0.000	0.000	0.000
166	A	207	ASN	0	0.097	0.032	22.687	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	208	SER	0	0.045	0.010	17.161	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	209	LEU	0	-0.051	-0.027	18.133	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	210	GLY	0	0.017	-0.001	20.331	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	211	GLU	-1	-0.783	-0.820	22.597	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	212	LEU	0	0.005	0.006	25.595	0.002	0.002	0.000	0.000	0.000	0.000
172	A	213	MET	0	-0.040	-0.017	26.431	0.011	0.011	0.000	0.000	0.000	0.000
173	A	214	GLY	0	0.029	0.001	29.412	0.011	0.011	0.000	0.000	0.000	0.000
174	A	215	ILE	0	-0.024	0.005	31.373	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	216	ASN	0	-0.003	-0.010	29.179	0.012	0.012	0.000	0.000	0.000	0.000
176	A	217	THR	0	-0.024	-0.023	33.331	0.000	0.000	0.000	0.000	0.000	0.000
177	A	218	LEU	0	0.027	0.006	35.964	0.001	0.001	0.000	0.000	0.000	0.000
178	A	219	SER	0	0.006	0.005	34.373	0.001	0.001	0.000	0.000	0.000	0.000
179	A	220	PHE	0	-0.031	0.000	35.794	0.002	0.002	0.000	0.000	0.000	0.000
180	A	221	ASP	-1	-0.831	-0.939	36.122	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	222	LYS	1	0.882	0.936	38.428	0.026	0.026	0.000	0.000	0.000	0.000
182	A	223	SER	0	0.072	0.058	41.038	0.001	0.001	0.000	0.000	0.000	0.000
183	A	224	ASN	0	-0.203	-0.125	42.706	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	225	ASP	-1	-0.876	-0.946	45.456	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	226	GLY	0	0.001	0.017	45.087	0.002	0.002	0.000	0.000	0.000	0.000
186	A	227	GLU	-1	-0.954	-0.967	40.175	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	228	THR	0	-0.007	-0.016	36.690	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	229	PRO	0	-0.045	-0.009	36.336	0.002	0.002	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.916	-0.951	29.064	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	231	GLY	0	-0.002	-0.001	29.642	0.004	0.004	0.000	0.000	0.000	0.000
191	A	232	ILE	0	-0.048	-0.020	30.306	0.002	0.002	0.000	0.000	0.000	0.000
192	A	233	GLY	0	0.035	0.038	32.034	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	234	PHE	0	-0.014	-0.017	33.039	0.003	0.003	0.000	0.000	0.000	0.000
194	A	235	ALA	0	0.035	0.006	32.252	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	236	ILE	0	0.014	0.033	34.277	0.005	0.005	0.000	0.000	0.000	0.000
196	A	237	PRO	0	0.016	0.013	33.989	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	238	PHE	0	0.009	-0.005	31.271	0.002	0.002	0.000	0.000	0.000	0.000
198	A	239	GLN	0	-0.016	0.004	34.363	0.001	0.001	0.000	0.000	0.000	0.000
199	A	240	LEU	0	-0.013	0.001	36.855	0.002	0.002	0.000	0.000	0.000	0.000
200	A	241	ALA	0	0.036	0.011	36.580	0.001	0.001	0.000	0.000	0.000	0.000
201	A	242	THR	0	0.019	0.001	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	243	LYS	1	0.953	0.979	39.048	0.041	0.041	0.000	0.000	0.000	0.000
203	A	244	ILE	0	-0.014	-0.003	42.058	0.002	0.002	0.000	0.000	0.000	0.000
204	A	245	MET	0	0.014	0.006	39.580	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	246	ASP	-1	-0.892	-0.957	42.045	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	247	LYS	1	0.764	0.854	44.455	0.038	0.038	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.040	0.006	44.637	0.002	0.002	0.000	0.000	0.000	0.000
208	A	249	ILE	0	-0.054	-0.015	42.785	0.000	0.000	0.000	0.000	0.000	0.000
209	A	250	ARG	1	0.825	0.927	47.313	0.044	0.044	0.000	0.000	0.000	0.000
210	A	251	ASP	-1	-0.885	-0.957	50.063	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	252	GLY	0	0.027	0.031	50.611	0.001	0.001	0.000	0.000	0.000	0.000
212	A	253	ARG	1	0.769	0.828	50.851	0.033	0.033	0.000	0.000	0.000	0.000
213	A	254	VAL	0	-0.038	-0.015	48.076	0.000	0.000	0.000	0.000	0.000	0.000
214	A	255	ILE	0	-0.034	-0.007	50.453	0.002	0.002	0.000	0.000	0.000	0.000
215	A	256	ARG	1	0.814	0.886	47.043	0.034	0.034	0.000	0.000	0.000	0.000
216	A	257	GLY	0	0.016	0.038	53.766	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	TYR	0	0.001	-0.002	56.287	0.000	0.000	0.000	0.000	0.000	0.000
218	A	259	ILE	0	-0.004	-0.010	58.649	0.000	0.000	0.000	0.000	0.000	0.000
219	A	260	GLY	0	0.011	-0.008	61.055	0.000	0.000	0.000	0.000	0.000	0.000
220	A	261	ILE	0	0.001	0.009	59.794	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	GLY	0	0.009	-0.001	59.051	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	263	GLY	0	-0.058	-0.017	55.811	0.001	0.001	0.000	0.000	0.000	0.000
223	A	282	ILE	0	-0.031	-0.036	53.783	0.000	0.000	0.000	0.000	0.000	0.000
224	A	283	VAL	0	-0.036	-0.022	57.098	0.000	0.000	0.000	0.000	0.000	0.000
225	A	284	VAL	0	0.026	0.029	59.165	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	285	ASN	0	-0.059	-0.053	61.023	0.001	0.001	0.000	0.000	0.000	0.000
227	A	286	GLU	-1	-0.777	-0.853	60.287	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	287	VAL	0	-0.048	-0.016	61.363	0.001	0.001	0.000	0.000	0.000	0.000
229	A	288	SER	0	-0.121	-0.070	62.958	0.000	0.000	0.000	0.000	0.000	0.000
230	A	289	PRO	0	-0.027	-0.041	64.865	0.000	0.000	0.000	0.000	0.000	0.000
231	A	290	ASP	-1	-0.809	-0.892	64.558	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	291	GLY	0	-0.029	-0.003	64.817	0.000	0.000	0.000	0.000	0.000	0.000
233	A	292	PRO	0	0.003	-0.018	65.748	0.000	0.000	0.000	0.000	0.000	0.000
234	A	293	ALA	0	-0.021	-0.002	64.697	0.001	0.001	0.000	0.000	0.000	0.000
235	A	294	ALA	0	0.006	0.011	65.612	0.000	0.000	0.000	0.000	0.000	0.000
236	A	295	ASN	0	-0.057	-0.035	67.144	0.001	0.001	0.000	0.000	0.000	0.000
237	A	296	ALA	0	-0.039	-0.008	68.041	0.000	0.000	0.000	0.000	0.000	0.000
238	A	297	GLY	0	0.023	-0.003	68.882	0.000	0.000	0.000	0.000	0.000	0.000
239	A	298	ILE	0	-0.045	-0.022	65.297	0.000	0.000	0.000	0.000	0.000	0.000
240	A	299	GLN	0	-0.036	-0.010	68.709	0.000	0.000	0.000	0.000	0.000	0.000
241	A	300	VAL	0	0.017	0.013	68.991	0.000	0.000	0.000	0.000	0.000	0.000
242	A	301	ASN	0	0.012	0.011	65.953	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	302	ASP	-1	-0.857	-0.945	65.314	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	303	LEU	0	0.000	0.013	61.093	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	304	ILE	0	0.043	0.031	59.594	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	305	ILE	0	-0.086	-0.062	58.866	0.000	0.000	0.000	0.000	0.000	0.000
247	A	306	SER	0	0.012	-0.009	58.363	0.000	0.000	0.000	0.000	0.000	0.000
248	A	307	VAL	0	-0.002	-0.003	57.939	0.000	0.000	0.000	0.000	0.000	0.000
249	A	308	ASP	-1	-0.876	-0.940	57.212	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	309	ASN	0	-0.085	-0.035	57.767	0.000	0.000	0.000	0.000	0.000	0.000
251	A	310	LYS	1	0.931	0.941	52.736	0.016	0.016	0.000	0.000	0.000	0.000
252	A	311	PRO	0	-0.021	-0.001	53.251	0.000	0.000	0.000	0.000	0.000	0.000
253	A	312	ALA	0	0.105	0.104	54.650	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	313	ILE	0	-0.005	-0.029	53.419	0.001	0.001	0.000	0.000	0.000	0.000
255	A	314	SER	0	-0.013	-0.018	53.609	0.000	0.000	0.000	0.000	0.000	0.000
256	A	315	ALA	0	-0.059	-0.022	50.346	0.001	0.001	0.000	0.000	0.000	0.000
257	A	316	LEU	0	-0.030	0.000	46.662	0.000	0.000	0.000	0.000	0.000	0.000
258	A	317	GLU	-1	-0.939	-0.976	45.675	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	318	THR	0	0.052	-0.003	49.480	0.001	0.001	0.000	0.000	0.000	0.000
260	A	319	MET	0	0.035	0.053	50.206	0.000	0.000	0.000	0.000	0.000	0.000
261	A	320	ASP	-1	-0.917	-0.969	47.838	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	321	GLN	0	-0.099	-0.057	48.195	0.000	0.000	0.000	0.000	0.000	0.000
263	A	322	VAL	0	0.008	0.004	51.917	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	323	ALA	0	-0.014	-0.025	51.422	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	324	GLU	-1	-0.799	-0.887	48.911	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	325	ILE	0	-0.024	0.006	51.906	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	326	ARG	1	0.961	0.974	55.388	0.029	0.029	0.000	0.000	0.000	0.000
268	A	327	PRO	0	0.022	0.000	56.969	0.001	0.001	0.000	0.000	0.000	0.000
269	A	328	GLY	0	-0.034	-0.011	60.101	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	329	SER	0	-0.059	-0.026	59.719	0.001	0.001	0.000	0.000	0.000	0.000
271	A	330	VAL	0	-0.014	-0.013	62.582	0.000	0.000	0.000	0.000	0.000	0.000
272	A	331	ILE	0	0.007	0.008	58.576	0.000	0.000	0.000	0.000	0.000	0.000
273	A	332	PRO	0	0.000	0.007	61.859	0.001	0.001	0.000	0.000	0.000	0.000
274	A	333	VAL	0	0.021	0.012	62.170	0.000	0.000	0.000	0.000	0.000	0.000
275	A	334	VAL	0	-0.001	-0.015	63.241	0.001	0.001	0.000	0.000	0.000	0.000
276	A	335	VAL	0	0.007	0.007	64.097	0.000	0.000	0.000	0.000	0.000	0.000
277	A	344	LEU	0	-0.039	-0.024	67.437	0.000	0.000	0.000	0.000	0.000	0.000
278	A	345	GLN	0	-0.022	-0.023	66.880	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	346	VAL	0	0.041	0.025	64.292	0.000	0.000	0.000	0.000	0.000	0.000
280	A	347	THR	0	0.002	0.014	64.674	0.000	0.000	0.000	0.000	0.000	0.000
281	A	348	ILE	0	-0.004	0.029	58.264	0.000	0.000	0.000	0.000	0.000	0.000
282	A	349	GLN	0	0.044	0.024	61.384	0.000	0.000	0.000	0.000	0.000	0.000
283	A	350	GLU	-1	-0.776	-0.863	56.893	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	351	TYR	0	-0.036	-0.044	53.969	0.000	0.000	0.000	0.000	0.000	0.000
285	A	352	PRO	0	0.006	0.014	57.359	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:MET)