FMO DATABASE

FMODB ID: 3J36L

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3468888.986827
FMO2-HF: Nuclear repulsion	3364091.984343
FMO2-HF: Total energy	-104797.002484
FMO2-MP2: Total energy	-105106.430285

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.
0.381	2.446	-0.017	-0.891	-1.156	0.003

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 : 0.033 / q_NPA : 0.001

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	-0.010	0.007	3.806	-0.429	1.636	-0.017	-0.891	-1.156	0.003
4	A	45	ALA	0	0.053	0.035	5.845	0.102	0.102	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.005	-0.017	8.248	0.068	0.068	0.000	0.000	0.000	0.000
6	A	47	TYR	0	0.103	0.056	11.256	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	48	ASN	0	0.027	0.008	13.767	0.030	0.030	0.000	0.000	0.000	0.000
8	A	49	LEU	0	-0.008	0.007	14.589	0.035	0.035	0.000	0.000	0.000	0.000
9	A	50	ALA	0	0.033	0.014	16.277	0.034	0.034	0.000	0.000	0.000	0.000
10	A	51	VAL	0	0.020	0.013	18.391	0.024	0.024	0.000	0.000	0.000	0.000
11	A	52	ARG	1	0.879	0.917	14.572	0.448	0.448	0.000	0.000	0.000	0.000
12	A	53	ARG	1	0.851	0.919	19.018	0.268	0.268	0.000	0.000	0.000	0.000
13	A	54	ALA	0	0.047	0.025	22.355	0.016	0.016	0.000	0.000	0.000	0.000
14	A	55	ALA	0	0.001	0.015	23.362	0.014	0.014	0.000	0.000	0.000	0.000
15	A	56	PRO	0	-0.013	-0.011	24.204	0.014	0.014	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.002	0.009	27.342	0.011	0.011	0.000	0.000	0.000	0.000
17	A	58	VAL	0	-0.043	-0.001	27.882	0.009	0.009	0.000	0.000	0.000	0.000
18	A	59	VAL	0	-0.033	-0.020	30.478	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	60	ASN	0	0.050	0.025	31.654	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	61	VAL	0	-0.010	-0.018	34.724	0.002	0.002	0.000	0.000	0.000	0.000
21	A	62	TYR	0	-0.056	-0.034	35.993	0.000	0.000	0.000	0.000	0.000	0.000
22	A	63	ASN	0	0.008	0.013	41.108	0.002	0.002	0.000	0.000	0.000	0.000
23	A	64	ARG	1	0.900	0.921	44.146	0.049	0.049	0.000	0.000	0.000	0.000
24	A	65	GLY	0	0.029	0.018	47.073	0.000	0.000	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.003	-0.030	50.736	0.000	0.000	0.000	0.000	0.000	0.000
26	A	67	ASN	0	-0.040	-0.016	53.927	0.002	0.002	0.000	0.000	0.000	0.000
27	A	68	THR	0	-0.003	0.003	49.526	0.001	0.001	0.000	0.000	0.000	0.000
28	A	69	ASN	0	-0.026	-0.016	51.304	0.002	0.002	0.000	0.000	0.000	0.000
29	A	70	SER	0	0.018	-0.017	54.315	0.000	0.000	0.000	0.000	0.000	0.000
30	A	71	HIS	0	-0.050	-0.007	55.789	0.001	0.001	0.000	0.000	0.000	0.000
31	A	72	ASN	0	-0.026	-0.006	55.480	0.001	0.001	0.000	0.000	0.000	0.000
32	A	73	GLN	0	-0.041	-0.007	51.537	0.001	0.001	0.000	0.000	0.000	0.000
33	A	74	LEU	0	0.002	-0.001	48.502	0.000	0.000	0.000	0.000	0.000	0.000
34	A	75	GLU	-1	-0.882	-0.945	47.104	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	76	ILE	0	-0.047	-0.025	41.681	0.000	0.000	0.000	0.000	0.000	0.000
36	A	77	ARG	1	0.889	0.972	44.952	0.040	0.040	0.000	0.000	0.000	0.000
37	A	78	THR	0	0.013	-0.013	41.772	0.001	0.001	0.000	0.000	0.000	0.000
38	A	79	LEU	0	-0.046	-0.014	36.655	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	80	GLY	0	-0.009	0.000	36.397	0.002	0.002	0.000	0.000	0.000	0.000
40	A	81	SER	0	-0.033	-0.009	32.677	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	82	GLY	0	0.045	0.030	34.107	0.006	0.006	0.000	0.000	0.000	0.000
42	A	83	VAL	0	-0.023	-0.002	31.416	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	84	ILE	0	-0.009	-0.003	33.239	0.007	0.007	0.000	0.000	0.000	0.000
44	A	85	MET	0	0.003	0.001	33.418	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	86	ASP	-1	-0.745	-0.878	35.113	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	87	GLN	0	0.051	-0.006	35.524	0.000	0.000	0.000	0.000	0.000	0.000
47	A	88	ARG	1	0.831	0.931	37.902	0.065	0.065	0.000	0.000	0.000	0.000
48	A	89	GLY	0	0.027	0.011	39.484	0.003	0.003	0.000	0.000	0.000	0.000
49	A	90	TYR	0	-0.049	-0.008	40.318	0.002	0.002	0.000	0.000	0.000	0.000
50	A	91	ILE	0	0.006	-0.006	37.006	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	92	ILE	0	0.011	0.029	36.728	0.005	0.005	0.000	0.000	0.000	0.000
52	A	93	THR	0	0.011	-0.017	37.098	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	94	ASN	0	0.027	0.008	38.137	0.000	0.000	0.000	0.000	0.000	0.000
54	A	95	LYS	1	0.865	0.929	40.418	0.039	0.039	0.000	0.000	0.000	0.000
55	A	96	HIS	0	-0.110	-0.082	39.398	0.000	0.000	0.000	0.000	0.000	0.000
56	A	97	VAL	0	-0.014	0.006	38.845	0.001	0.001	0.000	0.000	0.000	0.000
57	A	98	ILE	0	-0.026	-0.030	42.263	0.000	0.000	0.000	0.000	0.000	0.000
58	A	99	ASN	0	0.042	0.028	44.900	0.002	0.002	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.931	-0.971	48.155	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	101	ALA	0	-0.044	-0.004	47.391	0.000	0.000	0.000	0.000	0.000	0.000
61	A	102	ASP	-1	-0.805	-0.883	49.445	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	103	GLN	0	0.005	-0.005	46.561	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	104	ILE	0	-0.006	0.015	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	105	ILE	0	-0.022	0.000	40.123	0.000	0.000	0.000	0.000	0.000	0.000
65	A	106	VAL	0	0.007	0.000	37.071	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	107	ALA	0	-0.008	-0.001	35.392	0.001	0.001	0.000	0.000	0.000	0.000
67	A	108	LEU	0	-0.003	-0.013	32.488	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	109	GLN	0	0.000	-0.001	27.123	0.001	0.001	0.000	0.000	0.000	0.000
69	A	110	ASP	-1	-0.879	-0.915	29.182	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	111	GLY	0	0.018	0.008	30.533	0.003	0.003	0.000	0.000	0.000	0.000
71	A	112	ARG	1	0.768	0.869	33.344	0.103	0.103	0.000	0.000	0.000	0.000
72	A	113	VAL	0	0.015	-0.002	36.215	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	114	PHE	0	-0.033	-0.022	37.431	0.002	0.002	0.000	0.000	0.000	0.000
74	A	115	GLU	-1	-0.859	-0.923	41.659	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	116	ALA	0	-0.062	-0.043	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	117	LEU	0	0.000	0.008	44.563	0.002	0.002	0.000	0.000	0.000	0.000
77	A	118	LEU	0	0.014	0.012	45.976	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	119	VAL	0	-0.039	-0.032	45.608	0.002	0.002	0.000	0.000	0.000	0.000
79	A	120	GLY	0	0.077	0.024	47.178	0.002	0.002	0.000	0.000	0.000	0.000
80	A	121	SER	0	-0.071	-0.035	46.148	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	122	ASP	-1	-0.716	-0.820	45.652	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	123	SER	0	0.000	-0.015	46.073	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	124	LEU	0	-0.019	-0.003	46.799	0.000	0.000	0.000	0.000	0.000	0.000
84	A	125	THR	0	-0.029	-0.067	42.264	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	126	ASP	-1	-0.748	-0.859	41.777	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	127	LEU	0	-0.004	0.022	38.654	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	128	ALA	0	0.015	-0.010	41.630	0.004	0.004	0.000	0.000	0.000	0.000
88	A	129	VAL	0	-0.006	0.004	41.537	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	130	LEU	0	-0.006	0.002	40.389	0.003	0.003	0.000	0.000	0.000	0.000
90	A	131	LYS	1	0.886	0.937	42.455	0.057	0.057	0.000	0.000	0.000	0.000
91	A	132	ILE	0	0.019	0.036	38.459	0.003	0.003	0.000	0.000	0.000	0.000
92	A	133	ASN	0	-0.019	-0.024	42.993	0.000	0.000	0.000	0.000	0.000	0.000
93	A	134	ALA	0	0.005	0.001	39.546	0.000	0.000	0.000	0.000	0.000	0.000
94	A	135	THR	0	-0.008	0.002	41.207	0.001	0.001	0.000	0.000	0.000	0.000
95	A	136	GLY	0	0.013	-0.010	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	137	GLY	0	0.000	0.022	36.168	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	138	LEU	0	-0.006	-0.004	34.847	0.000	0.000	0.000	0.000	0.000	0.000
98	A	139	PRO	0	-0.007	0.018	29.909	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	140	THR	0	-0.014	-0.020	30.600	0.006	0.006	0.000	0.000	0.000	0.000
100	A	141	ILE	0	0.015	0.005	28.356	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	142	PRO	0	-0.012	0.002	24.970	0.007	0.007	0.000	0.000	0.000	0.000
102	A	143	ILE	0	0.052	0.023	27.872	0.001	0.001	0.000	0.000	0.000	0.000
103	A	144	ASN	0	-0.039	-0.019	26.121	0.009	0.009	0.000	0.000	0.000	0.000
104	A	145	ALA	0	0.028	-0.003	29.442	0.002	0.002	0.000	0.000	0.000	0.000
105	A	146	ARG	1	0.936	0.957	30.916	0.077	0.077	0.000	0.000	0.000	0.000
106	A	147	ARG	1	0.810	0.899	23.537	0.131	0.131	0.000	0.000	0.000	0.000
107	A	148	VAL	0	-0.017	-0.007	29.225	0.003	0.003	0.000	0.000	0.000	0.000
108	A	149	PRO	0	-0.023	-0.027	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	150	HIS	0	-0.002	0.004	26.364	0.011	0.011	0.000	0.000	0.000	0.000
110	A	151	ILE	0	-0.002	-0.001	27.009	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	152	GLY	0	0.003	0.001	24.900	0.003	0.003	0.000	0.000	0.000	0.000
112	A	153	ASP	-1	-0.895	-0.934	22.729	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	154	VAL	0	0.001	-0.003	17.705	0.001	0.001	0.000	0.000	0.000	0.000
114	A	155	VAL	0	-0.070	-0.045	20.898	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	156	LEU	0	-0.038	-0.032	18.523	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	157	ALA	0	0.020	0.014	22.729	0.007	0.007	0.000	0.000	0.000	0.000
117	A	158	ILE	0	-0.053	-0.026	23.596	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	159	GLY	0	0.017	-0.017	26.664	0.010	0.010	0.000	0.000	0.000	0.000
119	A	160	ASN	0	0.030	0.034	28.887	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	161	PRO	0	0.019	0.026	28.726	0.008	0.008	0.000	0.000	0.000	0.000
121	A	162	TYR	0	-0.008	-0.035	31.948	0.000	0.000	0.000	0.000	0.000	0.000
122	A	163	ASN	0	-0.016	-0.010	33.912	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	164	LEU	0	-0.017	0.001	29.000	0.001	0.001	0.000	0.000	0.000	0.000
124	A	165	GLY	0	0.027	0.022	29.068	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	166	GLN	0	-0.041	-0.035	25.406	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	167	THR	0	-0.042	-0.015	24.559	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	168	ILE	0	-0.018	-0.023	20.429	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	169	THR	0	-0.031	-0.019	22.062	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	170	GLN	0	-0.051	-0.041	17.416	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.110	0.058	21.260	0.012	0.012	0.000	0.000	0.000	0.000
131	A	172	ILE	0	-0.006	0.004	21.682	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	173	ILE	0	-0.047	0.006	23.989	0.006	0.006	0.000	0.000	0.000	0.000
133	A	174	SER	0	0.022	-0.018	27.321	0.005	0.005	0.000	0.000	0.000	0.000
134	A	175	ALA	0	-0.032	-0.018	29.499	0.006	0.006	0.000	0.000	0.000	0.000
135	A	176	THR	0	-0.002	-0.002	32.284	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	177	GLY	0	0.003	-0.003	34.724	0.003	0.003	0.000	0.000	0.000	0.000
137	A	178	ARG	1	0.929	0.976	36.248	0.037	0.037	0.000	0.000	0.000	0.000
138	A	179	ILE	0	0.068	0.030	38.921	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	180	GLY	0	-0.018	-0.006	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	181	LEU	0	-0.012	-0.010	40.027	0.002	0.002	0.000	0.000	0.000	0.000
141	A	182	ASN	0	0.010	0.003	43.079	0.000	0.000	0.000	0.000	0.000	0.000
142	A	183	PRO	0	-0.011	0.003	46.056	0.001	0.001	0.000	0.000	0.000	0.000
143	A	184	THR	0	0.001	0.011	47.972	0.000	0.000	0.000	0.000	0.000	0.000
144	A	185	GLY	0	0.040	0.003	46.072	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	186	ARG	1	0.965	0.979	44.707	0.025	0.025	0.000	0.000	0.000	0.000
146	A	187	GLN	0	-0.002	-0.002	42.725	0.001	0.001	0.000	0.000	0.000	0.000
147	A	188	ASN	0	-0.035	-0.006	38.760	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	189	PHE	0	0.046	0.020	36.656	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	190	LEU	0	-0.053	-0.036	30.162	0.002	0.002	0.000	0.000	0.000	0.000
150	A	191	GLN	0	0.019	0.004	32.208	0.002	0.002	0.000	0.000	0.000	0.000
151	A	192	THR	0	-0.066	-0.052	26.725	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	193	ASP	-1	-0.790	-0.882	25.340	-0.064	-0.064	0.000	0.000	0.000	0.000
153	A	194	ALA	0	-0.032	-0.005	24.768	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	195	SER	0	-0.026	-0.028	25.540	0.005	0.005	0.000	0.000	0.000	0.000
155	A	196	ILE	0	0.007	0.026	27.383	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	197	ASN	0	0.019	0.011	29.751	0.011	0.011	0.000	0.000	0.000	0.000
157	A	198	HIS	0	0.091	0.049	32.908	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	199	GLY	0	0.059	0.036	34.574	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	200	ASN	0	-0.013	-0.025	28.661	0.000	0.000	0.000	0.000	0.000	0.000
160	A	201	SER	0	0.026	0.021	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	202	GLY	0	-0.012	0.009	35.697	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	203	GLY	0	0.027	0.010	31.618	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	204	ALA	0	0.007	-0.004	28.159	0.004	0.004	0.000	0.000	0.000	0.000
164	A	205	LEU	0	0.019	0.037	25.943	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	206	VAL	0	-0.003	-0.005	22.624	0.005	0.005	0.000	0.000	0.000	0.000
166	A	207	ASN	0	0.096	0.050	22.336	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	208	SER	0	0.030	-0.003	16.952	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	209	LEU	0	-0.050	-0.030	17.962	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	210	GLY	0	0.010	-0.009	20.172	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	211	GLU	-1	-0.785	-0.847	22.428	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	212	LEU	0	0.003	0.005	25.430	0.000	0.000	0.000	0.000	0.000	0.000
172	A	213	MET	0	-0.027	-0.015	26.354	0.008	0.008	0.000	0.000	0.000	0.000
173	A	214	GLY	0	0.033	0.000	29.217	0.009	0.009	0.000	0.000	0.000	0.000
174	A	215	ILE	0	-0.030	0.007	31.130	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	216	ASN	0	0.023	-0.002	28.818	0.009	0.009	0.000	0.000	0.000	0.000
176	A	217	THR	0	-0.021	-0.027	33.073	0.001	0.001	0.000	0.000	0.000	0.000
177	A	218	LEU	0	0.040	0.005	35.710	0.002	0.002	0.000	0.000	0.000	0.000
178	A	219	SER	0	0.035	0.039	33.734	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	220	PHE	0	-0.042	0.002	35.551	0.002	0.002	0.000	0.000	0.000	0.000
180	A	221	ASP	-1	-0.866	-0.977	36.291	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	222	LYS	1	0.869	0.928	38.174	0.030	0.030	0.000	0.000	0.000	0.000
182	A	223	SER	0	0.059	0.054	40.758	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	ASN	0	-0.132	-0.099	42.470	0.000	0.000	0.000	0.000	0.000	0.000
184	A	225	ASP	-1	-0.933	-0.972	45.238	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	226	GLY	0	0.025	0.033	44.853	0.001	0.001	0.000	0.000	0.000	0.000
186	A	227	GLU	-1	-0.976	-0.976	39.960	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	228	THR	0	-0.002	-0.017	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	229	PRO	0	-0.053	-0.013	36.106	0.001	0.001	0.000	0.000	0.000	0.000
189	A	230	GLU	-1	-0.915	-0.950	28.745	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	231	GLY	0	-0.001	0.001	29.415	0.001	0.001	0.000	0.000	0.000	0.000
191	A	232	ILE	0	-0.034	-0.010	30.074	0.000	0.000	0.000	0.000	0.000	0.000
192	A	233	GLY	0	0.029	0.032	31.787	0.001	0.001	0.000	0.000	0.000	0.000
193	A	234	PHE	0	-0.016	-0.014	32.807	0.000	0.000	0.000	0.000	0.000	0.000
194	A	235	ALA	0	0.046	0.014	32.028	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	236	ILE	0	-0.009	0.025	34.038	0.003	0.003	0.000	0.000	0.000	0.000
196	A	237	PRO	0	0.025	0.018	33.778	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	238	PHE	0	0.005	-0.009	31.078	0.003	0.003	0.000	0.000	0.000	0.000
198	A	239	GLN	0	0.008	0.011	34.185	0.004	0.004	0.000	0.000	0.000	0.000
199	A	240	LEU	0	-0.025	-0.001	36.686	0.003	0.003	0.000	0.000	0.000	0.000
200	A	241	ALA	0	0.034	0.009	36.427	0.002	0.002	0.000	0.000	0.000	0.000
201	A	242	THR	0	0.021	0.000	36.345	0.001	0.001	0.000	0.000	0.000	0.000
202	A	243	LYS	1	0.945	0.979	38.878	0.051	0.051	0.000	0.000	0.000	0.000
203	A	244	ILE	0	-0.016	-0.003	41.880	0.003	0.003	0.000	0.000	0.000	0.000
204	A	245	MET	0	0.038	0.017	38.836	0.001	0.001	0.000	0.000	0.000	0.000
205	A	246	ASP	-1	-0.908	-0.962	42.034	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	247	LYS	1	0.817	0.902	44.291	0.044	0.044	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.022	0.007	44.291	0.002	0.002	0.000	0.000	0.000	0.000
208	A	249	ILE	0	-0.046	-0.014	42.649	0.001	0.001	0.000	0.000	0.000	0.000
209	A	250	ARG	1	0.849	0.931	47.084	0.045	0.045	0.000	0.000	0.000	0.000
210	A	251	ASP	-1	-0.897	-0.954	49.900	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	252	GLY	0	-0.002	0.015	50.443	0.001	0.001	0.000	0.000	0.000	0.000
212	A	253	ARG	1	0.802	0.858	50.580	0.033	0.033	0.000	0.000	0.000	0.000
213	A	254	VAL	0	-0.038	-0.008	48.069	0.000	0.000	0.000	0.000	0.000	0.000
214	A	255	ILE	0	-0.019	-0.008	50.263	0.001	0.001	0.000	0.000	0.000	0.000
215	A	256	ARG	1	0.839	0.925	47.037	0.037	0.037	0.000	0.000	0.000	0.000
216	A	257	GLY	0	0.005	0.034	53.585	0.001	0.001	0.000	0.000	0.000	0.000
217	A	258	TYR	0	0.001	0.001	56.082	0.000	0.000	0.000	0.000	0.000	0.000
218	A	259	ILE	0	0.000	-0.011	58.438	0.000	0.000	0.000	0.000	0.000	0.000
219	A	260	GLY	0	0.016	-0.006	60.846	0.000	0.000	0.000	0.000	0.000	0.000
220	A	261	ILE	0	0.012	0.012	60.051	0.001	0.001	0.000	0.000	0.000	0.000
221	A	262	GLY	0	0.044	0.006	58.844	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	263	GLY	0	-0.050	-0.007	55.597	0.000	0.000	0.000	0.000	0.000	0.000
223	A	282	ILE	0	-0.050	-0.040	53.753	0.000	0.000	0.000	0.000	0.000	0.000
224	A	283	VAL	0	-0.029	-0.023	56.940	0.000	0.000	0.000	0.000	0.000	0.000
225	A	284	VAL	0	0.012	0.021	58.988	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	285	ASN	0	-0.067	-0.059	60.456	0.001	0.001	0.000	0.000	0.000	0.000
227	A	286	GLU	-1	-0.811	-0.882	60.932	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	287	VAL	0	-0.081	-0.027	61.235	0.001	0.001	0.000	0.000	0.000	0.000
229	A	288	SER	0	-0.064	-0.038	63.112	0.000	0.000	0.000	0.000	0.000	0.000
230	A	289	PRO	0	-0.040	-0.043	64.650	0.000	0.000	0.000	0.000	0.000	0.000
231	A	290	ASP	-1	-0.828	-0.889	64.694	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	291	GLY	0	-0.029	-0.010	64.603	0.000	0.000	0.000	0.000	0.000	0.000
233	A	292	PRO	0	-0.006	-0.022	65.532	0.000	0.000	0.000	0.000	0.000	0.000
234	A	293	ALA	0	0.005	0.014	64.462	0.000	0.000	0.000	0.000	0.000	0.000
235	A	294	ALA	0	0.000	0.006	65.419	0.000	0.000	0.000	0.000	0.000	0.000
236	A	295	ASN	0	-0.043	-0.034	66.945	0.000	0.000	0.000	0.000	0.000	0.000
237	A	296	ALA	0	-0.055	-0.006	67.909	0.000	0.000	0.000	0.000	0.000	0.000
238	A	297	GLY	0	0.017	-0.011	68.708	0.001	0.001	0.000	0.000	0.000	0.000
239	A	298	ILE	0	-0.057	-0.020	65.341	0.000	0.000	0.000	0.000	0.000	0.000
240	A	299	GLN	0	-0.042	-0.012	68.522	0.001	0.001	0.000	0.000	0.000	0.000
241	A	300	VAL	0	0.016	0.020	68.880	0.000	0.000	0.000	0.000	0.000	0.000
242	A	301	ASN	0	0.020	0.010	65.775	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	302	ASP	-1	-0.867	-0.947	65.170	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	303	LEU	0	0.011	0.011	60.856	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	304	ILE	0	0.030	0.019	59.449	0.000	0.000	0.000	0.000	0.000	0.000
246	A	305	ILE	0	-0.016	-0.028	59.523	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	306	SER	0	-0.071	-0.043	58.203	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	307	VAL	0	-0.012	-0.009	57.788	0.001	0.001	0.000	0.000	0.000	0.000
249	A	308	ASP	-1	-0.882	-0.959	56.898	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	309	ASN	0	-0.073	-0.021	57.617	0.000	0.000	0.000	0.000	0.000	0.000
251	A	310	LYS	1	0.965	0.955	52.516	0.025	0.025	0.000	0.000	0.000	0.000
252	A	311	PRO	0	-0.035	-0.009	53.115	0.001	0.001	0.000	0.000	0.000	0.000
253	A	312	ALA	0	0.132	0.099	54.495	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	313	ILE	0	-0.008	0.013	53.253	0.000	0.000	0.000	0.000	0.000	0.000
255	A	314	SER	0	-0.002	-0.022	53.718	0.001	0.001	0.000	0.000	0.000	0.000
256	A	315	ALA	0	-0.061	-0.028	50.328	0.001	0.001	0.000	0.000	0.000	0.000
257	A	316	LEU	0	-0.039	-0.002	46.663	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	317	GLU	-1	-0.940	-0.973	45.436	-0.031	-0.031	0.000	0.000	0.000	0.000
259	A	318	THR	0	0.057	-0.010	49.336	0.002	0.002	0.000	0.000	0.000	0.000
260	A	319	MET	0	0.057	0.051	49.900	0.000	0.000	0.000	0.000	0.000	0.000
261	A	320	ASP	-1	-0.935	-0.976	46.856	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	321	GLN	0	-0.122	-0.063	48.471	0.000	0.000	0.000	0.000	0.000	0.000
263	A	322	VAL	0	0.032	0.019	51.748	0.000	0.000	0.000	0.000	0.000	0.000
264	A	323	ALA	0	-0.018	-0.036	51.346	0.000	0.000	0.000	0.000	0.000	0.000
265	A	324	GLU	-1	-0.855	-0.925	48.442	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	325	ILE	0	-0.004	0.017	51.736	0.000	0.000	0.000	0.000	0.000	0.000
267	A	326	ARG	1	0.953	0.970	55.222	0.031	0.031	0.000	0.000	0.000	0.000
268	A	327	PRO	0	0.018	-0.005	56.767	0.001	0.001	0.000	0.000	0.000	0.000
269	A	328	GLY	0	-0.033	-0.014	59.930	0.000	0.000	0.000	0.000	0.000	0.000
270	A	329	SER	0	-0.068	-0.027	60.114	0.001	0.001	0.000	0.000	0.000	0.000
271	A	330	VAL	0	-0.008	-0.013	62.421	0.000	0.000	0.000	0.000	0.000	0.000
272	A	331	ILE	0	0.001	0.004	58.742	0.000	0.000	0.000	0.000	0.000	0.000
273	A	332	PRO	0	-0.036	0.004	61.747	0.001	0.001	0.000	0.000	0.000	0.000
274	A	333	VAL	0	0.037	0.015	61.962	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	334	VAL	0	0.018	-0.005	63.079	0.001	0.001	0.000	0.000	0.000	0.000
276	A	335	VAL	0	0.018	0.013	63.935	0.000	0.000	0.000	0.000	0.000	0.000
277	A	344	LEU	0	-0.040	-0.022	66.931	0.000	0.000	0.000	0.000	0.000	0.000
278	A	345	GLN	0	-0.033	-0.028	66.708	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	346	VAL	0	0.052	0.027	64.043	0.001	0.001	0.000	0.000	0.000	0.000
280	A	347	THR	0	-0.006	0.011	64.477	0.000	0.000	0.000	0.000	0.000	0.000
281	A	348	ILE	0	-0.004	0.032	58.130	0.000	0.000	0.000	0.000	0.000	0.000
282	A	349	GLN	0	0.055	0.024	61.207	0.000	0.000	0.000	0.000	0.000	0.000
283	A	350	GLU	-1	-0.816	-0.889	56.561	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	351	TYR	0	-0.051	-0.051	53.091	0.001	0.001	0.000	0.000	0.000	0.000
285	A	352	PRO	0	0.007	0.013	57.126	-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)