FMO DATABASE

FMODB ID: K2GG3

Calculation Name: 1T72-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T72

Chain ID: A

ChEMBL ID:

UniProt ID: O67053

Base Structure: X-ray

Registration Date: 2023-09-27

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2546755.938011
FMO2-HF: Nuclear repulsion	2459604.618343
FMO2-HF: Total energy	-87151.319668
FMO2-MP2: Total energy	-87401.249882

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:GLY)

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

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.
-0.191	1.018	-0.016	-0.678	-0.515	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.012

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	GLY	0	0.053	0.014	3.864	0.404	1.613	-0.016	-0.678	-0.515	0.001
4	A	4	GLY	0	-0.026	-0.008	7.167	-0.091	-0.091	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.045	0.026	10.534	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.091	0.052	10.881	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.039	-0.027	9.358	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.785	0.902	13.621	0.078	0.078	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.069	0.034	15.055	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.028	0.015	16.130	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.878	0.943	16.817	0.225	0.225	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.729	-0.859	20.166	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.021	0.021	20.381	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.809	-0.894	21.489	-0.148	-0.148	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.934	-0.968	23.385	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.004	-0.030	25.160	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.842	0.910	23.846	0.147	0.147	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.949	-0.976	28.085	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.076	-0.035	29.413	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.077	0.041	30.534	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.001	0.009	31.097	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.830	0.908	33.764	0.053	0.053	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.010	0.011	35.700	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.058	0.031	36.874	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.922	0.962	38.529	0.050	0.050	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	-0.004	39.606	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.072	0.041	41.094	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.064	-0.027	40.593	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.930	-0.958	44.570	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.018	0.012	46.102	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.033	0.009	45.758	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.938	-0.953	48.812	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.812	0.878	49.030	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.047	0.034	51.881	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.017	0.004	53.316	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.793	-0.878	54.959	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.023	-0.010	56.315	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.044	0.018	57.802	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.066	-0.039	58.378	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.681	0.819	60.151	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.071	-0.039	62.699	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.024	0.004	60.040	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.084	0.019	59.670	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.963	-0.965	58.057	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.026	-0.028	54.158	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.038	0.020	54.839	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.838	-0.910	54.650	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.917	-0.943	51.439	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.002	0.009	49.733	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.013	0.004	49.805	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.722	0.838	50.527	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.002	0.006	47.233	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.799	-0.912	45.410	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.895	-0.941	44.325	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.134	-0.083	40.771	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.062	-0.028	40.225	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.853	-0.921	39.588	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.021	-0.026	39.124	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.081	-0.033	34.386	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.734	-0.860	34.829	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.010	0.013	34.213	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.884	-0.922	31.332	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.024	0.008	30.075	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.800	-0.874	29.405	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.883	0.939	29.195	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.772	0.859	26.238	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	CYS	0	0.027	0.018	25.030	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.010	0.002	24.493	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.884	0.942	23.878	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.014	0.010	20.692	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.025	0.004	19.521	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.052	-0.030	19.827	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.078	-0.035	18.860	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.096	-0.070	15.223	0.020	0.020	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.070	-0.017	13.501	0.022	0.022	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.001	0.019	15.482	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.907	-0.959	11.980	-0.140	-0.140	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.019	-0.021	16.480	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.051	0.034	18.487	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.895	-0.952	16.700	-0.200	-0.200	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.022	-0.012	19.740	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.815	0.892	21.590	0.114	0.114	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.038	0.026	23.110	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.022	-0.019	20.768	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.024	-0.025	25.003	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.023	0.019	27.408	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.027	-0.027	26.024	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.105	-0.086	29.038	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.762	0.880	30.839	0.039	0.039	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.003	-0.002	31.931	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.056	-0.014	33.106	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.047	0.000	35.138	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.838	-0.885	37.733	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.001	-0.028	36.014	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.799	-0.863	39.470	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.700	0.805	41.242	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.069	-0.028	41.775	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.013	0.015	43.943	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.759	-0.853	45.330	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.829	-0.916	47.586	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.021	-0.023	48.327	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.924	-0.959	49.530	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.005	-0.012	51.273	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.059	-0.031	51.868	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.000	0.009	53.678	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.866	-0.948	55.493	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.803	0.895	57.513	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.002	-0.001	58.336	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.016	0.004	58.439	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.025	-0.014	61.637	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.081	-0.038	61.520	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.008	0.016	64.015	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-1.003	-0.988	65.862	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.860	-0.912	68.908	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.010	0.001	69.382	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.080	0.043	66.818	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.078	-0.017	67.294	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.832	0.906	63.643	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.003	-0.011	66.407	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.005	-0.012	61.220	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.017	0.026	60.876	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.006	-0.014	59.792	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.030	0.023	57.121	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.017	-0.008	56.139	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.043	-0.028	55.098	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.004	0.012	53.438	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.062	0.027	51.854	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.884	-0.924	50.454	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.041	-0.021	49.142	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.053	0.018	47.491	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.780	0.883	46.086	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.894	-0.954	43.960	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.087	-0.015	43.062	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.038	0.034	40.724	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.067	-0.028	39.700	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.817	-0.904	38.375	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.010	-0.009	37.536	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.053	0.031	34.210	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.033	-0.015	33.597	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.081	-0.051	32.839	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.054	0.012	28.656	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.062	-0.027	29.031	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.076	-0.041	27.621	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.033	-0.011	24.710	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.864	-0.903	29.799	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.040	-0.019	32.522	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.036	-0.017	34.738	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.086	-0.030	36.104	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.067	0.034	35.836	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.847	0.914	36.915	0.059	0.059	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.898	0.949	40.062	0.061	0.061	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.027	-0.008	40.152	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.048	0.022	40.443	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.941	-0.973	44.183	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.792	0.873	44.175	0.047	0.047	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.808	-0.919	46.126	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.890	-0.933	48.183	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.090	-0.048	50.736	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.024	-0.016	49.749	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.812	-0.892	52.390	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.954	-0.987	54.133	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.087	-0.029	55.281	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.013	-0.032	55.720	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.048	-0.041	56.311	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.115	-0.060	59.665	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.024	0.022	59.564	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.681	-0.777	60.854	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.903	0.953	63.500	0.017	0.017	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.798	-0.872	64.361	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.018	-0.011	63.449	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.029	-0.014	67.398	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.049	-0.033	69.429	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.046	0.013	68.913	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.044	-0.017	69.872	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.064	-0.030	72.729	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.985	-0.977	74.788	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.812	-0.895	76.128	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.029	0.011	75.238	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.818	0.886	74.714	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.008	0.001	71.629	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.015	0.007	70.082	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.879	0.933	67.994	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.885	0.922	66.845	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.023	0.006	65.638	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.025	-0.008	63.852	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.076	0.037	62.166	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.019	0.010	60.842	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.070	-0.060	60.426	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.053	-0.041	57.286	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.026	0.023	56.612	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	-0.006	55.500	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.832	0.902	54.910	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.001	-0.001	52.284	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.003	-0.038	50.818	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.861	-0.914	50.218	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.893	0.935	48.639	0.017	0.017	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.025	-0.012	45.795	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.037	-0.017	45.263	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.875	-0.930	45.080	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.010	-0.030	41.618	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.000	-0.008	40.947	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.886	-0.942	40.515	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.039	0.020	39.815	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.045	-0.013	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.001	-0.004	35.627	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.890	-0.952	36.193	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.041	-0.022	32.858	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.013	-0.008	31.829	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.014	-0.005	31.715	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.038	-0.009	28.428	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.012	-0.014	26.641	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.060	-0.014	27.268	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.872	-0.951	28.499	-0.064	-0.064	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.032	-0.002	27.248	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.941	-0.934	22.356	-0.147	-0.147	0.000	0.000	0.000	0.000

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