FMO DATABASE

FMODB ID: 9GKJ2

Calculation Name: 2HI1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HI1

Chain ID: A

ChEMBL ID:

UniProt ID: P58718

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4622906.40994
FMO2-HF: Nuclear repulsion	4500774.741315
FMO2-HF: Total energy	-122131.668625
FMO2-MP2: Total energy	-122489.246136

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
3.606	4.939	-0.007	-0.622	-0.704	0.003

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.964 / q_NPA : -0.994

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	4	LYS	1	0.893	0.953	3.766	-44.890	-43.557	-0.007	-0.622	-0.704	0.003
4	A	5	THR	0	0.030	0.010	6.630	-1.509	-1.509	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.037	-0.003	9.664	-0.548	-0.548	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.002	0.004	13.142	-0.524	-0.524	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.008	-0.010	15.813	-0.335	-0.335	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.006	0.003	19.303	-0.362	-0.362	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.007	0.012	22.262	-0.249	-0.249	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.017	0.009	25.561	-0.202	-0.202	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.834	-0.951	27.947	8.683	8.683	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.013	0.000	30.927	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.035	0.016	32.112	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.004	-0.003	33.919	-0.225	-0.225	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.007	-0.004	31.577	0.068	0.068	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.001	0.012	28.554	0.235	0.235	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.020	0.005	27.818	0.363	0.363	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.790	-0.899	28.074	9.407	9.407	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.030	-0.019	27.277	0.182	0.182	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.017	0.011	22.602	0.381	0.381	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.012	-0.002	24.157	0.404	0.404	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.857	0.924	25.277	-9.372	-9.372	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.012	0.034	23.367	0.140	0.140	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.017	-0.029	19.381	0.461	0.461	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.089	-0.037	21.381	0.265	0.265	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.841	-0.918	22.654	12.879	12.879	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.861	-0.933	20.864	14.423	14.423	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.057	-0.031	16.875	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.077	-0.047	16.456	1.098	1.098	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.036	0.021	17.610	0.596	0.596	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.009	0.000	16.484	0.449	0.449	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.016	0.008	13.166	1.360	1.360	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.005	-0.012	8.823	-1.118	-1.118	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.002	0.000	11.429	0.188	0.188	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.006	0.001	13.675	-0.373	-0.373	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.004	0.005	16.282	-0.175	-0.175	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.003	0.011	17.549	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.021	-0.026	21.240	-0.262	-0.262	0.000	0.000	0.000	0.000
39	A	40	CYM	-1	-0.794	-0.741	24.977	9.762	9.762	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.047	0.008	25.351	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.001	-0.010	27.592	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.028	-0.135	30.597	-0.343	-0.343	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.023	-0.014	25.377	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.958	0.981	28.629	-10.234	-10.234	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.826	0.932	31.692	-8.272	-8.272	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.007	-0.019	31.535	-0.212	-0.212	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.009	0.000	28.589	-0.188	-0.188	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.010	0.003	33.096	-0.150	-0.150	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.900	0.953	36.400	-7.937	-7.937	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.003	0.013	36.011	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.065	-0.015	34.066	0.051	0.051	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.041	-0.024	29.208	0.111	0.111	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.039	0.028	28.473	-0.235	-0.235	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.004	-0.017	29.605	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.028	-0.017	23.987	0.302	0.302	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.780	-0.841	23.934	12.019	12.019	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.035	-0.009	23.516	0.536	0.536	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.829	0.873	19.830	-13.903	-13.903	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.001	0.001	21.364	0.423	0.423	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.036	-0.017	15.715	0.256	0.256	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.915	-0.960	19.323	11.747	11.747	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.793	0.868	14.947	-14.941	-14.941	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.074	0.036	10.587	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.010	0.003	10.685	0.465	0.465	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.812	-0.885	11.598	15.300	15.300	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.008	0.018	13.023	-0.799	-0.799	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.808	0.900	13.134	-17.731	-17.731	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.016	-0.003	9.802	-0.900	-0.900	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.057	0.022	14.186	0.387	0.387	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.027	0.002	16.859	-0.333	-0.333	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.009	0.005	19.431	-0.422	-0.422	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.030	-0.014	19.407	-0.575	-0.575	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.017	0.004	19.320	0.692	0.692	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.028	0.007	17.029	-0.547	-0.547	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.022	-0.019	19.238	0.145	0.145	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.010	0.000	16.931	-0.079	-0.079	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.863	-0.955	20.710	10.461	10.461	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.826	-0.892	23.769	10.897	10.897	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.035	0.021	25.992	-0.112	-0.112	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.047	-0.002	29.640	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.017	-0.013	32.509	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.030	0.003	35.452	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.035	0.017	33.689	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.963	-0.990	36.055	7.483	7.483	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.031	-0.012	39.359	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.082	-0.016	34.656	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.832	-0.904	38.840	6.894	6.894	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.007	-0.001	38.555	0.145	0.145	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.004	-0.010	38.399	-0.186	-0.186	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.842	0.923	39.890	-7.140	-7.140	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.008	0.008	39.507	0.250	0.250	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.007	-0.005	38.414	-0.179	-0.179	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.074	0.031	37.676	0.215	0.215	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.050	0.019	36.127	0.280	0.280	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.021	0.015	33.862	0.248	0.248	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.049	0.016	32.718	0.298	0.298	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.833	-0.906	32.390	9.262	9.262	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.026	0.018	27.817	0.221	0.221	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.004	0.002	28.274	0.408	0.408	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.019	-0.022	27.396	0.386	0.386	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.770	0.858	26.925	-9.367	-9.367	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.044	-0.003	23.814	0.440	0.440	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.009	0.003	22.344	0.618	0.618	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.873	0.919	22.163	-10.574	-10.574	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.904	0.941	20.105	-12.095	-12.095	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.014	-0.010	18.149	0.628	0.628	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.042	-0.019	17.154	0.679	0.679	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.855	-0.902	17.818	12.538	12.538	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.040	-0.033	14.443	0.410	0.410	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.008	0.009	13.250	1.051	1.051	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.045	-0.003	13.352	0.824	0.824	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.820	0.899	13.090	-15.817	-15.817	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.005	0.013	9.878	0.729	0.729	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.863	-0.930	8.520	20.865	20.865	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.073	-0.044	9.680	0.862	0.862	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.034	0.012	7.055	0.339	0.339	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.029	-0.002	10.326	-0.675	-0.675	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.003	0.003	13.740	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.053	0.045	17.005	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.061	-0.028	19.767	-0.293	-0.293	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.031	0.026	23.005	-0.199	-0.199	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.010	0.011	25.971	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.013	-0.005	28.360	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.041	0.027	31.235	-0.178	-0.178	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.950	0.973	34.858	-7.836	-7.836	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.908	-0.957	35.991	7.184	7.184	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.030	0.013	36.119	-0.127	-0.127	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.025	-0.018	31.564	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.032	-0.044	35.319	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.007	0.013	38.422	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.057	-0.023	35.666	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.002	0.017	37.309	0.030	0.030	0.000	0.000	0.000	0.000
133	A	134	HIS	1	0.750	0.866	32.994	-8.695	-8.695	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.052	0.011	35.103	0.067	0.067	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.057	0.029	30.897	0.069	0.069	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.009	0.006	33.538	-0.104	-0.104	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.038	0.015	33.003	-0.169	-0.169	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.013	-0.009	25.553	0.055	0.055	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.064	0.030	26.457	0.371	0.371	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.810	-0.886	27.283	9.998	9.998	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.034	-0.008	27.184	0.016	0.016	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.004	-0.007	21.924	0.195	0.195	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.004	0.010	24.130	0.368	0.368	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.045	-0.037	26.140	-0.121	-0.121	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.051	-0.027	23.968	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.044	-0.008	20.548	0.404	0.404	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.024	-0.006	22.936	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.012	0.013	23.188	0.228	0.228	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.856	0.907	25.552	-10.083	-10.083	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.851	-0.915	26.913	10.024	10.024	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.010	-0.016	25.462	0.462	0.462	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.014	-0.002	25.912	-0.553	-0.553	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.016	0.020	25.947	0.405	0.405	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.011	-0.009	22.941	-0.266	-0.266	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.029	-0.010	25.391	0.139	0.139	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.020	-0.009	18.154	-0.253	-0.253	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.027	0.015	23.914	0.033	0.033	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.916	-0.964	22.790	13.851	13.851	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.899	0.945	24.072	-10.742	-10.742	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.007	0.012	27.504	-0.283	-0.283	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.856	0.966	21.421	-13.776	-13.776	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.037	0.021	26.572	-0.358	-0.358	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.007	0.007	25.340	0.353	0.353	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.038	-0.022	28.382	-0.549	-0.549	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.023	0.018	31.045	0.176	0.176	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.040	-0.027	33.456	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.043	0.003	31.830	0.190	0.190	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.038	-0.017	33.143	-0.277	-0.277	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.019	0.015	37.483	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.004	0.000	40.348	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.089	0.041	42.783	0.071	0.071	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.963	0.986	44.431	-6.251	-6.251	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.966	0.987	42.317	-7.165	-7.165	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.033	0.005	38.946	0.038	0.038	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.005	0.001	41.941	0.077	0.077	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.899	-0.945	44.633	6.520	6.520	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.137	-0.085	41.011	0.037	0.037	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.014	0.023	38.596	0.222	0.222	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.016	-0.007	38.583	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.077	0.025	38.052	0.122	0.122	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.045	0.029	35.855	0.213	0.213	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.803	0.920	30.067	-9.473	-9.473	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.029	0.007	32.969	0.316	0.316	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.893	-0.944	32.379	9.404	9.404	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.045	-0.033	28.993	0.421	0.421	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.031	-0.020	28.310	0.456	0.456	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.024	0.016	27.910	0.423	0.423	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.049	0.027	26.740	0.400	0.400	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.045	-0.016	23.478	0.657	0.657	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.006	-0.002	23.030	0.673	0.673	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.794	-0.887	23.162	13.723	13.723	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.013	-0.016	19.168	0.731	0.731	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.028	-0.020	18.682	1.096	1.096	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.014	-0.004	18.210	0.900	0.900	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.856	0.925	17.878	-13.147	-13.147	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.828	0.917	10.879	-21.734	-21.734	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.070	-0.035	13.414	1.705	1.705	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.014	0.012	15.008	0.126	0.126	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.027	-0.013	15.526	-0.385	-0.385	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.007	-0.008	18.481	-0.274	-0.274	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.858	0.901	19.647	-11.668	-11.668	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.027	0.011	21.874	-0.412	-0.412	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.847	0.927	24.289	-12.312	-12.312	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.002	0.001	25.451	0.094	0.094	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.032	0.027	29.209	-0.338	-0.338	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.002	-0.009	32.313	0.184	0.184	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.006	0.012	34.584	-0.245	-0.245	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.039	0.012	37.154	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.059	-0.040	40.271	0.156	0.156	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.086	-0.069	42.279	-0.110	-0.110	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.025	0.007	44.701	0.147	0.147	0.000	0.000	0.000	0.000
212	A	213	HIS	0	0.020	-0.003	45.494	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.037	-0.011	42.781	0.037	0.037	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.022	0.003	44.631	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.918	-0.955	48.374	6.002	6.002	0.000	0.000	0.000	0.000
216	A	217	ASN	0	-0.060	-0.046	51.869	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.007	0.012	50.292	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.032	-0.007	50.298	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.015	-0.008	43.130	0.043	0.043	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.066	0.034	46.921	-0.156	-0.156	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.835	-0.906	47.240	6.652	6.652	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.824	-0.916	43.267	6.979	6.979	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.725	-0.849	42.549	7.420	7.420	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.032	-0.007	42.933	0.136	0.136	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.869	0.927	44.990	-6.704	-6.704	0.000	0.000	0.000	0.000
226	A	227	ILE	0	-0.076	-0.039	39.985	0.071	0.071	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.001	-0.006	38.241	0.205	0.205	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.026	-0.001	38.464	0.216	0.216	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.027	-0.002	39.516	0.166	0.166	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.034	0.024	35.258	0.131	0.131	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.016	-0.011	34.876	0.291	0.291	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.041	-0.033	35.141	0.158	0.158	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.817	-0.893	33.912	9.393	9.393	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.041	0.014	31.106	0.226	0.226	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.811	0.901	31.259	-9.311	-9.311	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.068	-0.016	32.771	0.161	0.161	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.790	0.887	29.362	-9.627	-9.627	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.026	-0.006	28.664	0.418	0.418	0.000	0.000	0.000	0.000
239	A	240	MET	0	-0.054	-0.011	25.928	0.301	0.301	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.807	-0.884	27.907	10.123	10.123	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.011	0.005	29.542	0.184	0.184	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.052	-0.046	31.146	-0.427	-0.427	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.056	0.032	34.913	0.134	0.134	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.039	-0.018	37.766	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.032	-0.018	36.735	-0.147	-0.147	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.049	0.026	39.612	0.020	0.020	0.000	0.000	0.000	0.000
247	A	248	PRO	0	-0.002	-0.006	39.454	0.168	0.168	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.922	-0.964	39.582	7.507	7.507	0.000	0.000	0.000	0.000
249	A	250	THR	0	0.011	0.003	40.347	0.035	0.035	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.025	0.002	34.791	0.207	0.207	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.029	-0.009	33.175	0.310	0.310	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.005	0.018	34.123	0.268	0.268	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.089	0.037	35.376	0.319	0.319	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.037	-0.012	30.382	0.208	0.208	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.010	0.019	30.587	0.454	0.454	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.986	-1.013	31.361	8.976	8.976	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.003	0.008	29.657	0.011	0.011	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.037	-0.025	30.272	0.063	0.063	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.088	-0.056	29.576	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.785	-0.875	24.133	13.024	13.024	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.057	-0.025	23.690	0.374	0.374	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.001	0.009	27.406	-0.273	-0.273	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.005	-0.008	29.812	0.222	0.222	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.024	0.019	31.658	-0.335	-0.335	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.015	-0.007	34.040	0.091	0.091	0.000	0.000	0.000	0.000
266	A	267	TYR	0	0.017	0.001	36.810	0.001	0.001	0.000	0.000	0.000	0.000
267	A	268	HIS	0	0.043	0.005	34.109	0.194	0.194	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.873	-0.950	35.907	8.179	8.179	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.015	0.003	37.164	0.251	0.251	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.046	0.023	33.593	0.069	0.069	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.007	-0.022	31.942	0.094	0.094	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.039	-0.011	34.774	0.019	0.019	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.009	-0.001	34.717	0.004	0.004	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.025	-0.022	28.802	0.110	0.110	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.860	0.938	32.894	-9.244	-9.244	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.015	0.019	34.901	-0.078	-0.078	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.024	-0.004	32.827	-0.103	-0.103	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.021	0.016	32.949	0.036	0.036	0.000	0.000	0.000	0.000
279	A	280	PHE	0	-0.029	-0.046	27.363	0.127	0.127	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.071	-0.025	28.175	0.416	0.416	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.854	-0.937	25.412	12.204	12.204	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.021	-0.012	27.744	0.151	0.151	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.055	-0.025	22.794	-0.069	-0.069	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.058	-0.029	25.340	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.014	0.003	19.611	0.386	0.386	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.033	0.000	22.332	-0.695	-0.695	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.015	0.011	21.359	0.650	0.650	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.058	0.002	21.111	-0.639	-0.639	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.016	0.008	19.972	-0.404	-0.404	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.013	-0.001	17.061	0.486	0.486	0.000	0.000	0.000	0.000
291	A	292	PHE	0	-0.025	-0.005	14.479	1.005	1.005	0.000	0.000	0.000	0.000
292	A	293	ILE	0	0.025	0.012	14.567	-1.025	-1.025	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.897	0.919	16.612	-12.098	-12.098	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.035	-0.030	18.791	-0.414	-0.414	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.023	-0.011	21.310	-0.274	-0.274	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.057	0.016	24.563	0.110	0.110	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.845	-0.901	27.393	9.714	9.714	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.000	0.021	29.087	-0.474	-0.474	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.046	0.011	31.753	0.171	0.171	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.083	-0.051	32.593	0.082	0.082	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.033	0.020	34.224	0.003	0.003	0.000	0.000	0.000	0.000
302	A	303	PHE	0	0.024	-0.007	35.623	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.865	-0.919	39.086	7.649	7.649	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.042	-0.032	37.025	-0.124	-0.124	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.000	0.034	36.458	0.131	0.131	0.000	0.000	0.000	0.000
306	A	307	TRP	0	-0.030	-0.025	34.751	-0.356	-0.356	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.020	-0.026	37.506	-0.196	-0.196	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.026	0.013	36.053	-0.114	-0.114	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.866	0.923	36.793	-7.583	-7.583	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.019	0.010	33.641	0.033	0.033	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.902	0.936	32.536	-9.173	-9.173	0.000	0.000	0.000	0.000
312	A	313	SER	0	0.034	0.013	27.475	-0.074	-0.074	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.810	-0.898	26.966	10.510	10.510	0.000	0.000	0.000	0.000
314	A	315	SER	0	0.064	0.029	26.270	0.460	0.460	0.000	0.000	0.000	0.000
315	A	316	MET	0	-0.015	0.001	22.649	0.240	0.240	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.069	0.036	22.483	0.698	0.698	0.000	0.000	0.000	0.000
317	A	318	VAL	0	0.026	0.027	21.293	0.904	0.904	0.000	0.000	0.000	0.000
318	A	319	SER	0	-0.061	-0.041	20.950	0.727	0.727	0.000	0.000	0.000	0.000
319	A	320	ILE	0	0.006	0.001	17.428	0.705	0.705	0.000	0.000	0.000	0.000
320	A	321	LYS	1	0.908	0.946	16.790	-13.515	-13.515	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.020	0.010	16.271	1.204	1.204	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.020	-0.001	15.614	0.861	0.861	0.000	0.000	0.000	0.000
323	A	324	MET	0	-0.022	-0.009	12.239	1.634	1.634	0.000	0.000	0.000	0.000
324	A	325	GLN	0	-0.034	-0.013	11.415	1.749	1.749	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.019	0.016	12.291	1.294	1.294	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.037	0.007	9.285	2.872	2.872	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)