FMO DATABASE

FMODB ID: G54Y1

Calculation Name: 1R5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q99ZQ5

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:

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4778431.296697
FMO2-HF: Nuclear repulsion	4653194.551946
FMO2-HF: Total energy	-125236.744752
FMO2-MP2: Total energy	-125601.567103

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-7.082	-6.631	12.378	-4.614	-8.214	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.029

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	ILE	0	0.072	0.028	3.877	-0.769	1.208	-0.015	-1.072	-0.890	0.004
4	A	4	ARG	1	0.896	0.940	7.032	0.615	0.615	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.009	-0.001	2.952	0.019	0.772	0.162	-0.340	-0.574	-0.001
6	A	6	LEU	0	0.015	0.020	4.965	0.161	0.321	-0.001	-0.012	-0.147	0.000
7	A	7	PHE	0	0.027	-0.007	6.213	0.099	0.099	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.027	0.007	8.092	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.062	0.032	8.039	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.012	-0.016	9.471	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.850	0.905	11.252	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.943	-0.953	12.599	0.136	0.136	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.853	0.904	12.434	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	-0.006	15.321	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.004	0.015	17.340	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.008	0.000	19.151	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.796	0.895	17.929	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.056	-0.028	22.904	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.024	0.034	21.763	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.866	0.921	24.707	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.005	-0.001	22.570	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.011	-0.006	26.044	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.040	0.007	23.534	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.020	-0.016	29.010	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.738	-0.845	29.050	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.061	0.016	31.824	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.016	-0.008	33.415	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.780	-0.869	29.461	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.762	-0.856	29.558	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.766	0.851	26.007	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	-0.003	26.089	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.004	0.008	27.122	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.808	0.870	25.170	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.040	-0.019	22.756	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.009	0.002	23.587	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.019	0.009	25.829	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.791	0.888	16.300	0.048	0.048	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.027	-0.023	19.607	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.818	0.911	22.312	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.034	-0.019	25.081	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.804	-0.863	16.865	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.011	0.006	20.456	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.059	-0.038	17.157	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.001	-0.005	20.516	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.794	-0.889	23.409	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.040	-0.018	26.100	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.021	-0.004	28.013	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.024	0.007	30.254	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.028	-0.005	32.226	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.033	0.001	35.016	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.017	0.004	37.969	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.036	0.009	40.023	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.947	-0.970	40.094	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.859	-0.914	40.247	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.017	-0.016	34.280	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.870	0.956	35.785	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.028	0.003	37.575	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.018	33.576	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.019	-0.007	31.274	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.032	0.011	33.926	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.846	0.944	36.613	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.073	-0.049	30.286	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.034	-0.003	31.859	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.041	-0.016	26.999	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.036	0.012	32.331	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.797	-0.906	34.327	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.090	-0.060	35.789	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.855	-0.921	34.261	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.027	-0.025	29.914	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.006	0.002	32.097	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.017	-0.005	33.990	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.027	-0.015	35.850	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.015	-0.011	37.841	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.012	-0.013	38.414	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.053	-0.036	41.133	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.882	-0.918	43.960	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.065	-0.051	39.927	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.052	0.013	43.447	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.788	-0.857	42.063	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.051	-0.034	42.148	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.821	-0.886	44.938	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.864	0.919	40.954	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.002	0.001	38.307	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.841	0.908	42.346	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.924	-0.971	44.922	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.001	-0.008	40.996	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.005	-0.013	40.004	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.006	-0.002	42.075	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.802	-0.883	43.291	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.034	0.007	37.924	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.830	0.900	40.243	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.784	0.869	43.321	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.028	0.021	46.687	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.888	0.946	44.027	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.018	-0.005	45.579	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.049	0.011	47.229	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.065	0.033	48.423	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.842	-0.929	49.306	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.900	-0.922	47.035	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.010	-0.001	44.682	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.826	-0.900	44.654	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.849	0.902	46.118	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.050	-0.018	41.288	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.008	-0.004	39.399	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.876	0.927	40.538	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.805	-0.883	37.187	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.030	0.015	34.854	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.001	-0.006	32.379	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.007	-0.040	33.798	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.005	0.011	35.949	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.049	0.009	32.495	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.020	-0.007	30.653	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.044	-0.009	32.549	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.007	-0.001	33.203	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.032	-0.007	28.359	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.840	0.922	31.308	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.049	-0.020	33.735	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.013	0.002	32.358	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.012	-0.007	32.595	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.004	0.005	29.386	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.814	-0.893	25.766	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.057	0.021	24.565	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.084	-0.015	25.418	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.010	0.004	22.166	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.006	-0.011	25.201	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.070	0.042	26.349	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.088	-0.045	27.350	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.080	-0.040	28.430	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.044	-0.015	31.550	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.034	-0.044	31.067	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.016	-0.035	27.168	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.027	-0.010	29.566	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.845	-0.898	32.659	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.005	-0.007	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.002	-0.008	28.161	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.863	0.930	30.307	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.012	-0.008	33.130	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.015	0.006	29.154	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.017	0.027	29.617	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.039	0.001	32.750	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.011	0.006	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.025	-0.003	29.106	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.885	0.952	31.784	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.039	0.005	28.600	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.859	0.933	22.334	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.006	-0.022	27.903	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.008	0.027	27.624	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.032	-0.003	24.026	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.056	-0.044	27.817	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.862	0.910	28.692	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.026	0.017	25.546	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.017	0.013	22.178	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.012	-0.003	21.033	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.021	0.012	14.863	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.028	0.002	15.354	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.001	0.015	8.198	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.048	-0.014	10.667	-0.115	-0.115	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.031	-0.035	5.142	0.321	0.348	-0.001	-0.006	-0.020	0.000
159	A	159	ARG	1	0.870	0.911	6.355	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.776	-0.890	4.287	-2.174	-1.940	-0.001	-0.041	-0.192	0.000
161	A	161	ASN	0	-0.064	-0.032	5.038	-0.301	-0.227	-0.001	-0.003	-0.070	0.000
162	A	162	THR	0	-0.039	-0.021	7.204	0.158	0.158	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.057	-0.025	3.446	-0.541	-0.076	0.016	-0.083	-0.398	0.000
164	A	164	GLU	-1	-0.757	-0.829	4.379	1.146	1.720	0.031	-0.128	-0.477	-0.001
165	A	165	ARG	1	0.825	0.895	1.880	-4.679	-9.287	12.186	-2.798	-4.781	-0.001
166	A	166	TYR	0	-0.035	-0.038	5.553	-0.228	-0.113	-0.001	-0.004	-0.110	0.000
167	A	167	VAL	0	-0.004	0.003	8.869	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.007	-0.007	12.068	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.047	0.016	15.599	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.727	-0.853	18.473	0.043	0.043	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.048	0.010	19.752	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.051	-0.040	21.871	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.061	-0.018	24.408	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.060	-0.056	26.225	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.003	-0.009	28.010	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.830	-0.916	29.713	0.021	0.021	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.042	0.006	26.312	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.016	-0.013	29.544	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.018	0.006	29.393	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.020	-0.024	28.443	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.761	-0.842	27.780	0.023	0.023	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.006	-0.002	24.203	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.041	0.031	23.686	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.770	-0.858	23.199	0.026	0.026	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.046	-0.029	21.397	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.016	0.030	19.398	0.014	0.014	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.027	0.017	18.322	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.041	-0.040	18.640	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.014	-0.022	14.996	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.013	0.013	14.177	0.032	0.032	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.861	-0.907	14.099	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.010	-0.044	14.316	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.020	-0.012	10.539	0.049	0.049	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.838	0.906	9.543	0.064	0.064	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.049	-0.005	10.277	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.058	-0.042	8.474	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.913	-0.955	3.820	-0.229	0.206	0.004	-0.113	-0.325	-0.001
198	A	198	ILE	0	-0.010	0.002	4.596	-0.127	0.118	-0.001	-0.014	-0.230	0.000
199	A	199	ASP	-1	-0.803	-0.886	6.307	-0.298	-0.298	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.014	-0.001	8.363	0.039	0.039	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.854	0.923	9.542	0.184	0.184	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.007	-0.010	12.799	0.048	0.048	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.051	0.030	15.772	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.066	-0.022	18.220	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.002	18.629	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.024	0.002	22.557	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.023	-0.011	25.502	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.056	-0.038	28.089	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.013	-0.019	24.739	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.850	0.924	24.474	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.030	0.012	28.503	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.121	-0.062	30.371	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.005	-0.011	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.937	0.964	33.185	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.037	0.012	35.020	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.063	0.032	34.723	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.042	0.017	31.626	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.042	-0.006	30.023	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.840	-0.908	30.258	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.770	0.869	28.832	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.005	-0.007	25.151	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.751	0.864	26.749	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.795	-0.893	28.415	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.022	-0.008	26.079	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.002	0.000	23.279	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.861	-0.925	25.158	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.044	-0.021	27.651	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.022	-0.014	22.284	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.019	-0.024	23.364	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.020	-0.006	24.359	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.080	-0.049	24.942	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.051	-0.037	19.815	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.036	0.018	21.477	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.938	-0.948	19.141	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.070	-0.027	16.095	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.032	0.022	14.342	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.024	-0.021	16.050	0.015	0.015	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.733	-0.823	18.885	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.001	-0.032	20.446	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.827	-0.873	22.898	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.039	0.024	19.813	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.023	0.027	23.096	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.023	-0.004	15.144	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.806	-0.887	18.709	0.019	0.019	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.029	0.025	19.615	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.012	-0.001	17.109	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.052	-0.017	11.750	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.015	-0.002	15.239	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.076	0.027	15.959	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.905	-0.949	18.717	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.057	-0.029	21.210	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.024	0.019	19.581	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.009	-0.008	21.679	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.060	-0.020	23.758	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.756	0.834	24.701	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.017	-0.019	22.804	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.009	0.005	23.091	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.961	-0.977	23.676	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.039	-0.032	20.395	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.015	-0.011	18.208	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.061	-0.032	14.702	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.012	0.001	15.846	0.011	0.011	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.041	-0.022	16.591	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.055	-0.025	11.903	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.010	0.014	11.650	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.035	-0.020	8.280	0.093	0.093	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.012	-0.010	10.599	0.097	0.097	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.009	-0.010	11.885	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.052	0.005	16.296	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.007	-0.001	17.313	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.019	0.028	21.781	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.731	-0.845	25.450	0.022	0.022	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.012	0.036	25.033	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.099	-0.054	25.722	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.032	-0.056	24.445	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.076	0.033	21.311	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.032	-0.030	21.198	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.015	-0.008	22.838	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.056	0.034	20.795	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.047	0.007	16.981	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.807	0.898	17.566	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.003	0.009	19.891	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.046	0.022	14.788	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	284	GLN	0	0.010	0.009	15.380	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.831	0.906	16.431	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.009	19.201	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.002	0.010	15.725	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.041	-0.014	14.162	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.008	0.016	9.232	-0.072	-0.072	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.851	-0.928	9.491	-0.388	-0.388	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.026	-0.041	11.644	0.082	0.082	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.056	-0.020	11.304	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.016	-0.002	14.296	0.023	0.023	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.034	-0.026	17.660	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.023	0.038	14.360	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.033	-0.013	18.624	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.003	0.009	18.057	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.063	0.028	21.398	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.008	0.006	24.031	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.071	-0.053	25.676	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.869	0.933	26.006	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	302	PRO	0	0.010	0.016	21.768	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.000	-0.004	23.821	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.022	-0.029	20.092	0.008	0.008	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.787	-0.865	23.042	0.015	0.015	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.021	0.002	21.993	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.011	0.003	22.151	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	ARG	1	1.017	0.999	24.221	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.018	0.010	26.136	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.046	-0.026	22.507	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.009	-0.028	20.598	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.051	0.011	22.396	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.802	-0.889	15.995	-0.090	-0.090	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.813	-0.871	17.878	-0.061	-0.061	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.020	0.012	18.909	0.014	0.014	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.038	-0.046	15.024	0.006	0.006	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.827	0.903	13.860	0.110	0.110	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.042	0.011	15.862	0.022	0.022	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.002	0.025	18.022	0.011	0.011	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.018	0.013	13.881	0.006	0.006	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.007	0.004	13.294	0.013	0.013	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.039	-0.026	15.852	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.005	0.000	18.817	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.010	-0.001	14.672	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	GLN	0	0.009	-0.008	16.743	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.040	-0.016	18.655	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.020	-0.002	18.388	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.812	-0.876	15.724	0.075	0.075	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.097	-0.042	20.244	-0.005	-0.005	0.000	0.000	0.000	0.000

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