FMO DATABASE

FMODB ID: R8ML8

Calculation Name: 1IDJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IDJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q01172

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5475914.872498
FMO2-HF: Nuclear repulsion	5341664.366358
FMO2-HF: Total energy	-134250.50614
FMO2-MP2: Total energy	-134641.033786

3D Structure Molmil

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:1:VAL)

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

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.
-15.025	-7.069	3.015	-4.327	-6.644	-0.039

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.049

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	3	VAL	0	0.017	0.023	3.688	-0.640	1.159	-0.021	-0.843	-0.935	0.002
4	A	4	SER	0	-0.055	-0.018	6.203	0.683	0.683	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.003	0.000	7.643	-0.227	-0.227	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.013	-0.016	11.213	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	0.021	13.871	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.716	-0.830	16.860	0.201	0.201	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.016	0.002	20.120	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.046	0.007	23.285	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.006	0.017	19.691	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.968	-0.991	19.490	0.140	0.140	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.000	-0.015	18.801	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.057	-0.011	15.298	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.037	-0.033	13.886	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.008	0.011	12.377	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.015	-0.017	11.291	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.025	-0.018	12.121	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.972	-0.997	9.318	0.126	0.126	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.039	-0.004	9.782	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.055	-0.049	8.527	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.006	0.012	4.432	-0.012	0.144	-0.001	-0.020	-0.135	0.000
23	A	23	VAL	0	-0.022	0.003	6.839	0.106	0.106	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.056	-0.050	2.711	-1.375	0.227	0.371	-0.675	-1.298	-0.005
25	A	25	PRO	0	-0.032	-0.002	8.597	0.203	0.203	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.864	-0.938	11.596	-0.776	-0.776	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.074	-0.055	14.100	0.071	0.071	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.042	0.009	15.753	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.880	-0.937	17.783	-0.367	-0.367	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.820	-0.868	14.831	-0.676	-0.676	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.003	0.012	12.059	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.012	-0.005	14.893	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.062	-0.042	17.791	0.036	0.036	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.003	-0.028	13.016	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.007	-0.007	13.001	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.025	0.015	15.800	0.041	0.041	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.820	-0.880	16.656	-0.413	-0.413	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.906	-0.942	18.701	-0.235	-0.235	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.998	-0.986	16.743	-0.262	-0.262	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.009	0.007	14.451	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.766	0.861	11.707	0.491	0.491	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.026	5.367	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.016	-0.011	7.577	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.007	0.010	2.676	-0.491	0.099	0.322	-0.186	-0.726	-0.001
45	A	45	LEU	0	-0.015	0.000	5.623	0.234	0.234	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.002	-0.012	5.313	0.075	0.075	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.756	0.871	7.307	0.978	0.978	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.021	0.011	11.026	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.039	-0.019	10.489	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.769	-0.851	15.577	-0.248	-0.248	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.059	0.023	16.986	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.090	-0.056	21.688	0.027	0.027	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.904	-0.960	24.683	-0.204	-0.204	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.066	-0.038	23.782	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.832	-0.903	24.935	-0.237	-0.237	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.052	-0.018	28.400	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.021	-0.025	30.688	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.036	-0.029	33.403	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.045	-0.044	36.322	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.031	-0.016	39.394	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.064	-0.037	41.491	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.069	0.036	41.232	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	CYS	0	-0.050	-0.029	41.798	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.002	-0.011	41.691	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.045	0.023	41.852	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.019	0.011	38.034	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.013	0.006	43.049	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.016	-0.028	43.563	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.033	-0.011	43.569	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.028	-0.029	40.205	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.055	0.032	37.798	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.162	-0.044	37.601	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.021	-0.006	32.796	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.037	-0.025	36.883	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.024	0.015	36.838	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.007	-0.006	34.152	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.843	-0.924	38.157	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.083	-0.047	34.232	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.881	-0.940	37.573	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.927	-0.958	40.751	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.012	0.001	40.161	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.961	-0.974	44.341	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.087	-0.058	43.985	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.032	-0.009	41.767	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.931	-0.960	42.766	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.014	-0.005	46.406	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.998	-0.996	49.727	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.004	0.014	46.092	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.077	-0.042	47.517	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.024	0.020	46.374	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.074	-0.044	42.094	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.013	-0.010	43.086	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.019	-0.005	37.941	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.911	-0.945	35.973	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	96	TYR	0	0.018	0.023	32.352	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.030	0.010	28.447	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.036	0.025	29.781	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.026	0.028	24.595	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.014	0.001	25.335	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.018	-0.005	26.407	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.000	0.009	26.048	0.008	0.008	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.005	0.006	22.636	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.007	-0.016	17.315	0.011	0.011	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.000	-0.001	20.185	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.034	-0.004	15.939	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.024	0.004	18.419	0.027	0.027	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.069	0.019	17.793	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.059	0.003	16.086	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.819	0.905	12.787	0.331	0.331	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.039	0.017	8.236	0.134	0.134	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.010	0.026	7.995	-0.298	-0.298	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.000	-0.009	3.141	-0.201	0.141	0.030	-0.064	-0.308	0.000
113	A	114	GLY	0	0.036	0.029	6.120	-0.341	-0.341	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.843	-0.915	2.513	-11.402	-7.966	2.315	-2.535	-3.215	-0.035
115	A	116	GLY	0	-0.022	-0.016	4.809	0.232	0.263	-0.001	-0.004	-0.027	0.000
116	A	117	SER	0	0.049	0.012	7.534	0.075	0.075	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.087	-0.033	8.148	0.118	0.118	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.020	0.021	8.755	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.025	-0.017	9.553	0.128	0.128	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.018	0.017	13.084	-0.066	-0.066	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.848	0.912	15.905	0.286	0.286	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.021	0.005	19.451	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.756	0.860	20.786	0.265	0.265	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.089	0.048	20.127	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.080	-0.039	14.834	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.887	0.925	19.330	0.236	0.236	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.011	0.012	17.373	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.003	-0.003	21.193	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.041	-0.021	24.377	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.050	0.035	26.080	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.073	-0.018	20.602	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.933	-0.985	20.975	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.027	-0.002	16.482	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.023	-0.005	14.694	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.018	-0.004	10.367	0.052	0.052	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.004	0.000	11.180	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.009	-0.029	8.061	0.068	0.068	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.038	-0.037	6.635	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.011	0.009	9.023	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.005	-0.008	11.424	0.090	0.090	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.010	0.005	14.926	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.010	-0.026	17.739	0.028	0.028	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.835	-0.879	20.811	-0.216	-0.216	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.004	0.037	21.578	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.051	-0.041	25.264	0.016	0.016	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.010	-0.001	27.197	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.917	0.983	29.649	0.093	0.093	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.027	-0.031	32.264	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.068	0.050	32.318	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.019	-0.009	32.696	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.004	0.004	31.287	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.027	0.010	27.311	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.805	-0.881	25.951	-0.113	-0.113	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.032	-0.023	20.993	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.031	-0.016	17.339	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.015	-0.005	21.069	0.027	0.027	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.062	-0.025	20.430	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.778	-0.897	23.895	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.922	-0.945	27.101	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	161	CYS	0	-0.123	-0.055	22.464	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.664	-0.815	22.884	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.083	-0.037	19.671	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.062	0.038	17.769	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	165	TRP	0	-0.045	-0.035	11.822	0.023	0.023	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.020	0.008	14.668	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.688	-0.798	12.045	0.158	0.158	0.000	0.000	0.000	0.000
167	A	168	HIS	1	0.809	0.888	11.267	-0.179	-0.179	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.033	0.025	12.742	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.006	-0.005	14.618	0.055	0.055	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.001	-0.002	17.020	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.030	0.005	20.144	0.023	0.023	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.871	0.903	22.102	0.143	0.143	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.040	-0.011	22.443	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.026	0.027	26.560	0.012	0.012	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.843	0.908	28.771	0.115	0.115	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.027	0.023	27.420	0.008	0.008	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.024	0.003	23.217	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.004	-0.019	18.579	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.009	-0.013	24.286	0.014	0.014	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.037	-0.013	23.907	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.010	0.012	27.116	0.007	0.007	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.033	-0.008	29.190	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.040	-0.030	29.793	0.008	0.008	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.023	0.004	30.410	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.711	-0.881	25.279	-0.112	-0.112	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.072	-0.040	25.218	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.791	0.880	23.644	0.026	0.026	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.047	0.023	21.076	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.058	-0.038	19.195	0.016	0.016	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.029	0.016	18.783	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.011	-0.009	15.733	0.018	0.018	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.076	-0.045	15.280	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.014	0.017	16.268	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.101	-0.075	17.794	0.028	0.028	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.005	0.003	19.682	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.802	-0.889	22.626	-0.064	-0.064	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.020	-0.017	24.325	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.029	-0.017	27.072	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.049	-0.041	27.587	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.968	-0.978	30.080	-0.094	-0.094	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.059	-0.041	32.467	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.022	0.014	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.011	0.011	35.138	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	THR	0	0.031	0.000	36.909	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.788	-0.866	36.586	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.008	-0.001	33.964	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.139	-0.090	32.353	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.029	-0.011	28.323	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	TYR	0	-0.022	-0.012	31.453	0.003	0.003	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.041	-0.017	30.405	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.066	0.030	27.528	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.061	-0.047	25.110	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.084	-0.074	27.636	0.008	0.008	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.021	-0.017	26.538	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.751	-0.861	30.034	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.039	0.042	30.713	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.869	-0.939	31.751	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.058	-0.030	31.881	0.007	0.007	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.788	-0.881	28.780	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.038	-0.029	27.635	0.010	0.010	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.050	0.024	24.562	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.032	-0.012	22.979	0.010	0.010	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.004	0.013	22.771	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.802	0.885	21.349	-0.138	-0.138	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.004	0.008	20.552	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.040	-0.029	20.217	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.005	-0.018	21.241	0.014	0.014	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.007	0.006	22.871	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.032	-0.029	25.437	0.011	0.011	0.000	0.000	0.000	0.000
230	A	232	HIS	1	0.846	0.924	27.133	0.034	0.034	0.000	0.000	0.000	0.000
231	A	233	THR	0	-0.014	-0.017	28.246	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.020	-0.015	30.957	0.004	0.004	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.039	0.015	33.339	0.004	0.004	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.809	0.946	32.066	0.058	0.058	0.000	0.000	0.000	0.000
235	A	237	SER	0	-0.020	0.001	29.638	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.013	-0.014	28.656	0.007	0.007	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.844	0.921	30.527	0.047	0.047	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.027	-0.027	31.675	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.056	-0.048	33.579	0.007	0.007	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.867	-0.916	34.644	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.058	-0.042	34.865	0.009	0.009	0.000	0.000	0.000	0.000
242	A	244	THR	0	0.008	0.022	30.117	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.038	-0.013	31.770	0.005	0.005	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.012	-0.012	27.636	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	HIS	0	-0.070	-0.052	27.606	0.005	0.005	0.000	0.000	0.000	0.000
246	A	248	CYS	0	0.000	0.008	26.993	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.033	0.018	25.118	0.005	0.005	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.083	-0.060	25.005	0.020	0.020	0.000	0.000	0.000	0.000
249	A	251	ASN	0	0.011	0.000	24.082	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.060	-0.038	25.129	0.007	0.007	0.000	0.000	0.000	0.000
251	A	253	PHE	0	0.035	0.020	26.355	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	254	TYR	0	-0.031	-0.032	27.878	0.007	0.007	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.801	-0.867	29.998	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	256	ILE	0	-0.011	0.002	30.001	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.058	-0.037	33.646	0.003	0.003	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.025	0.014	36.855	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	HIS	0	-0.041	-0.056	36.635	0.006	0.006	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.017	-0.003	32.822	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.026	-0.019	31.307	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.735	-0.850	34.868	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.021	-0.004	35.742	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	GLY	0	0.092	0.040	37.646	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.916	-0.973	39.385	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	266	GLY	0	-0.004	-0.004	38.810	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	267	GLY	0	-0.016	0.018	35.620	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.018	-0.015	35.230	0.005	0.005	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.005	-0.001	32.721	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.002	0.012	32.050	0.003	0.003	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.019	0.005	31.680	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.725	-0.815	30.219	0.072	0.072	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.013	-0.012	30.136	0.004	0.004	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.020	-0.014	28.533	0.007	0.007	0.000	0.000	0.000	0.000
273	A	275	VAL	0	-0.046	-0.023	29.428	0.003	0.003	0.000	0.000	0.000	0.000
274	A	276	PHE	0	0.041	0.027	30.354	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.020	-0.024	31.809	0.007	0.007	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.021	-0.020	33.289	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.067	0.043	33.042	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.823	-0.891	35.986	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.015	-0.005	38.922	0.004	0.004	0.000	0.000	0.000	0.000
280	A	282	VAL	0	-0.032	-0.015	35.083	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.024	-0.016	36.312	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.912	-0.944	38.855	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	285	THR	0	-0.046	-0.024	39.752	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.074	-0.075	39.938	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.958	-0.978	41.692	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.011	0.037	39.942	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	289	ALA	0	-0.049	-0.030	39.498	0.003	0.003	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.010	0.002	37.626	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.026	-0.013	37.169	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.010	-0.026	36.279	0.002	0.002	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.041	-0.006	35.545	0.003	0.003	0.000	0.000	0.000	0.000
292	A	294	PRO	0	0.030	0.012	38.628	0.003	0.003	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.028	-0.020	41.486	0.001	0.001	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.028	-0.013	39.254	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.023	-0.022	40.844	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.049	-0.006	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.058	0.025	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.879	-0.931	38.682	0.054	0.054	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.018	-0.007	40.729	0.001	0.001	0.000	0.000	0.000	0.000
300	A	302	CYS	0	-0.056	-0.005	33.983	0.003	0.003	0.000	0.000	0.000	0.000
301	A	303	SER	0	0.011	-0.008	36.910	0.004	0.004	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.133	-0.066	37.760	0.003	0.003	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.023	-0.013	36.829	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.008	0.001	32.249	0.001	0.001	0.000	0.000	0.000	0.000
305	A	307	GLY	0	-0.032	-0.001	32.256	0.008	0.008	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.699	0.802	28.783	-0.080	-0.080	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.816	-0.884	34.441	0.067	0.067	0.000	0.000	0.000	0.000
308	A	311	VAL	0	-0.042	-0.026	31.234	0.000	0.000	0.000	0.000	0.000	0.000
309	A	312	ILE	0	0.025	0.015	34.155	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	313	ASN	0	-0.004	-0.026	32.974	0.007	0.007	0.000	0.000	0.000	0.000
311	A	314	GLY	0	-0.013	-0.008	33.736	0.001	0.001	0.000	0.000	0.000	0.000
312	A	315	PHE	0	0.014	-0.001	34.459	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.026	0.012	36.362	0.003	0.003	0.000	0.000	0.000	0.000
314	A	317	CYS	0	-0.118	-0.054	36.989	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	318	SER	0	0.031	0.016	36.503	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.028	0.029	38.877	0.002	0.002	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.072	-0.045	39.565	0.002	0.002	0.000	0.000	0.000	0.000
318	A	321	PHE	0	0.073	0.026	34.296	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	322	SER	0	-0.078	-0.027	39.571	0.004	0.004	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.803	-0.870	40.291	0.005	0.005	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.936	-0.977	40.961	0.022	0.022	0.000	0.000	0.000	0.000
322	A	325	SER	0	0.037	0.012	41.753	0.001	0.001	0.000	0.000	0.000	0.000
323	A	326	THR	0	-0.023	-0.021	41.035	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	327	SER	0	-0.067	-0.029	41.568	0.002	0.002	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.080	0.052	35.505	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.023	-0.010	36.712	0.002	0.002	0.000	0.000	0.000	0.000
327	A	330	SER	0	0.046	0.012	37.099	0.004	0.004	0.000	0.000	0.000	0.000
328	A	331	ASP	-1	-0.920	-0.945	35.390	0.012	0.012	0.000	0.000	0.000	0.000
329	A	332	PHE	0	-0.020	-0.014	30.287	0.000	0.000	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.903	-0.957	33.016	0.042	0.042	0.000	0.000	0.000	0.000
331	A	334	GLY	0	-0.070	-0.040	33.117	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	335	LYS	1	0.826	0.913	29.380	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	336	ASN	0	0.006	0.016	23.631	0.006	0.006	0.000	0.000	0.000	0.000
334	A	337	ILE	0	0.010	0.009	26.584	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.021	0.019	23.822	0.014	0.014	0.000	0.000	0.000	0.000
336	A	339	SER	0	-0.054	-0.046	23.348	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	340	ALA	0	0.039	0.025	25.575	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	341	SER	0	-0.045	-0.022	25.991	0.014	0.014	0.000	0.000	0.000	0.000
339	A	342	ALA	0	0.056	0.030	28.339	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	343	TYR	0	0.099	0.058	29.828	0.008	0.008	0.000	0.000	0.000	0.000
341	A	344	THR	0	-0.051	-0.025	30.230	0.001	0.001	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.081	-0.048	26.742	0.004	0.004	0.000	0.000	0.000	0.000
343	A	346	VAL	0	-0.029	0.005	25.484	0.009	0.009	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.057	0.032	25.048	0.003	0.003	0.000	0.000	0.000	0.000
345	A	348	SER	0	-0.018	-0.011	25.168	0.000	0.000	0.000	0.000	0.000	0.000
346	A	349	ARG	1	0.917	0.952	21.095	-0.146	-0.146	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.023	0.014	20.770	0.013	0.013	0.000	0.000	0.000	0.000
348	A	351	VAL	0	-0.017	-0.014	20.393	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.056	-0.016	19.726	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.107	-0.060	16.346	0.066	0.066	0.000	0.000	0.000	0.000
351	A	354	ALA	0	0.015	0.024	15.891	0.009	0.009	0.000	0.000	0.000	0.000
352	A	355	GLY	0	-0.016	-0.007	15.877	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	356	GLN	0	-0.061	-0.034	10.733	0.104	0.104	0.000	0.000	0.000	0.000
354	A	357	GLY	0	0.002	0.001	10.802	0.010	0.010	0.000	0.000	0.000	0.000
355	A	358	ASN	0	-0.118	-0.045	11.653	0.095	0.095	0.000	0.000	0.000	0.000
356	A	359	LEU	0	-0.035	-0.025	7.352	0.097	0.097	0.000	0.000	0.000	0.000

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