FMO DATABASE

FMODB ID: 1JG7Z

Calculation Name: 3GLD-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GLD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A1S2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	295
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3516234.907887
FMO2-HF: Nuclear repulsion	3404147.655283
FMO2-HF: Total energy	-112087.252604
FMO2-MP2: Total energy	-112419.115854

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:14:GLY )

Summations of interaction energy for fragment #1(A:14: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.
-0.626	0.111	8.996	-5.8	-3.932	-0.027

Interaction energy analysis for fragmet #1(A:14:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.017

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	16	GLY	0	0.034	0.004	3.802	1.011	2.168	-0.004	-0.551	-0.602	0.003
4	A	17	SER	0	-0.013	-0.017	5.255	-0.555	-0.555	0.000	0.000	0.000	0.000
5	A	18	ALA	0	-0.027	0.008	4.141	0.652	0.802	0.000	-0.049	-0.101	0.000
6	A	19	THR	0	-0.009	-0.006	2.578	-3.364	-2.177	1.697	-1.797	-1.086	-0.016
7	A	20	THR	0	0.032	0.005	2.104	1.686	-0.076	7.297	-3.381	-2.154	-0.014
8	A	21	VAL	0	-0.032	-0.012	4.056	-0.322	-0.317	0.006	-0.022	0.011	0.000
9	A	22	HIS	0	0.028	-0.001	6.963	-0.601	-0.601	0.000	0.000	0.000	0.000
10	A	23	GLY	0	-0.038	0.000	10.149	-0.249	-0.249	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.927	-0.967	13.174	0.630	0.630	0.000	0.000	0.000	0.000
12	A	25	THR	0	-0.034	-0.023	15.865	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	26	VAL	0	0.040	0.031	19.010	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	27	VAL	0	-0.010	-0.005	22.169	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	28	ASN	0	0.026	-0.005	24.792	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.037	0.028	28.102	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	30	ALA	0	0.004	0.000	29.497	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	31	LYS	1	0.874	0.945	31.966	-0.175	-0.175	0.000	0.000	0.000	0.000
19	A	32	LEU	0	-0.007	0.015	32.105	0.006	0.006	0.000	0.000	0.000	0.000
20	A	33	THR	0	0.022	0.013	32.030	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.044	-0.016	34.018	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	35	THR	0	0.011	-0.005	34.235	0.002	0.002	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.802	0.922	36.799	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	37	ASN	0	0.074	0.070	36.863	0.002	0.002	0.000	0.000	0.000	0.000
25	A	38	LEU	0	-0.028	-0.018	40.884	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.872	-0.936	43.264	0.040	0.040	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.024	-0.014	45.174	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	VAL	0	0.031	0.030	47.935	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	42	ASN	0	0.017	0.025	50.746	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.029	0.003	46.898	0.002	0.002	0.000	0.000	0.000	0.000
31	A	44	ASN	0	-0.005	-0.004	47.978	0.003	0.003	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.010	0.001	50.167	0.000	0.000	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.005	-0.002	50.153	0.002	0.002	0.000	0.000	0.000	0.000
34	A	47	ILE	0	0.001	0.006	46.703	0.000	0.000	0.000	0.000	0.000	0.000
35	A	48	PRO	0	-0.009	0.010	49.999	0.000	0.000	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.042	-0.024	50.318	0.005	0.005	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.020	-0.016	49.521	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.789	-0.853	47.930	0.069	0.069	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.020	-0.024	45.623	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	53	THR	0	0.052	0.021	45.817	0.005	0.005	0.000	0.000	0.000	0.000
41	A	54	PHE	0	-0.022	-0.009	42.675	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	55	LYS	1	0.984	1.003	45.034	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.037	-0.010	40.114	0.000	0.000	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.942	-0.975	44.063	0.065	0.065	0.000	0.000	0.000	0.000
45	A	58	PRO	0	-0.004	-0.005	44.571	0.002	0.002	0.000	0.000	0.000	0.000
46	A	59	ASP	-1	-0.849	-0.903	44.054	0.065	0.065	0.000	0.000	0.000	0.000
47	A	60	THR	0	0.001	-0.013	45.855	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.134	-0.096	47.069	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	62	VAL	0	-0.008	0.007	43.441	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	63	ASN	0	-0.054	-0.035	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.870	-0.926	45.180	0.080	0.080	0.000	0.000	0.000	0.000
52	A	65	ASP	-1	-0.814	-0.897	42.783	0.074	0.074	0.000	0.000	0.000	0.000
53	A	66	GLY	0	-0.068	-0.033	42.589	0.003	0.003	0.000	0.000	0.000	0.000
54	A	67	ASN	0	-0.078	-0.037	37.046	0.009	0.009	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.940	0.974	38.774	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	69	PHE	0	0.050	0.020	39.729	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	70	LYS	1	0.933	0.958	42.325	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	71	GLY	0	-0.005	0.005	41.984	0.004	0.004	0.000	0.000	0.000	0.000
59	A	72	VAL	0	0.017	0.012	42.109	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	73	ALA	0	0.003	0.002	43.117	0.003	0.003	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.002	0.005	40.046	0.002	0.002	0.000	0.000	0.000	0.000
62	A	75	ASN	0	0.054	0.021	44.040	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	76	THR	0	-0.030	-0.007	43.834	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	77	PRO	0	0.009	0.012	43.933	0.003	0.003	0.000	0.000	0.000	0.000
65	A	78	MET	0	-0.024	-0.012	45.218	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	79	THR	0	0.024	0.021	40.560	0.002	0.002	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.879	0.927	43.320	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	81	VAL	0	-0.022	0.004	40.581	0.005	0.005	0.000	0.000	0.000	0.000
69	A	82	THR	0	-0.011	-0.037	43.304	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	83	TYR	0	-0.085	-0.056	42.156	0.003	0.003	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.001	-0.014	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	85	ASN	0	0.025	-0.019	48.147	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	86	SER	0	-0.043	-0.016	47.021	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.801	-0.886	43.673	0.066	0.066	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.932	0.963	44.354	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	89	GLY	0	-0.017	-0.001	44.636	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	GLY	0	-0.004	0.010	40.750	0.000	0.000	0.000	0.000	0.000	0.000
78	A	91	SER	0	-0.011	-0.019	36.857	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	92	ASN	0	0.024	0.011	39.078	0.000	0.000	0.000	0.000	0.000	0.000
80	A	93	THR	0	-0.014	-0.036	35.254	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.827	0.912	38.001	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	95	THR	0	-0.007	-0.008	33.704	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.018	0.019	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.913	-0.964	32.632	0.167	0.167	0.000	0.000	0.000	0.000
85	A	98	PHE	0	-0.033	-0.017	37.060	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	99	ASP	-1	-0.808	-0.893	36.621	0.156	0.156	0.000	0.000	0.000	0.000
87	A	100	PHE	0	0.022	-0.018	35.716	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	101	SER	0	-0.083	-0.061	35.076	0.001	0.001	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.933	-0.968	36.393	0.126	0.126	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.059	-0.021	39.024	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.025	-0.006	39.083	0.007	0.007	0.000	0.000	0.000	0.000
92	A	105	PHE	0	-0.004	-0.013	36.675	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.903	-0.961	39.128	0.112	0.112	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.914	0.966	38.733	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.009	0.012	34.156	0.000	0.000	0.000	0.000	0.000	0.000
96	A	109	GLY	0	0.023	0.019	35.321	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.045	-0.019	34.544	0.007	0.007	0.000	0.000	0.000	0.000
98	A	111	TYR	0	0.007	-0.013	36.908	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	112	TYR	0	-0.038	-0.020	38.535	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	TYR	0	0.000	-0.029	39.173	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	114	LYS	1	0.946	0.978	41.757	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.018	0.012	39.727	0.001	0.001	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.029	-0.024	42.946	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.029	0.021	45.285	0.003	0.003	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.920	-0.973	46.639	0.057	0.057	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.880	0.931	49.949	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	120	ILE	0	0.001	0.010	52.794	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.882	-0.937	54.921	0.047	0.047	0.000	0.000	0.000	0.000
109	A	122	LYS	1	0.855	0.921	54.940	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	123	VAL	0	0.041	0.027	52.131	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	PRO	0	0.012	-0.005	55.224	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	GLY	0	0.063	0.029	55.764	0.001	0.001	0.000	0.000	0.000	0.000
113	A	126	VAL	0	-0.049	-0.001	50.384	0.000	0.000	0.000	0.000	0.000	0.000
114	A	127	SER	0	-0.040	-0.006	51.358	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.015	-0.033	49.571	0.001	0.001	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.761	-0.851	43.751	0.054	0.054	0.000	0.000	0.000	0.000
117	A	130	THR	0	-0.047	-0.028	47.300	0.002	0.002	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.068	-0.065	41.899	0.000	0.000	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.013	-0.006	44.807	0.003	0.003	0.000	0.000	0.000	0.000
120	A	133	TYR	0	-0.053	-0.052	37.825	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.020	-0.002	39.942	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.009	-0.020	36.282	0.003	0.003	0.000	0.000	0.000	0.000
123	A	136	GLN	0	-0.009	-0.002	34.745	0.003	0.003	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.043	0.013	33.989	0.008	0.008	0.000	0.000	0.000	0.000
125	A	138	HIS	0	-0.020	-0.013	30.748	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	VAL	0	0.006	0.018	31.590	0.015	0.015	0.000	0.000	0.000	0.000
127	A	140	LEU	0	0.026	0.004	27.248	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	141	TRP	0	0.003	0.019	30.510	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	142	ASN	0	-0.018	-0.013	26.243	0.018	0.018	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.863	-0.952	25.830	0.216	0.216	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.939	-0.955	24.417	0.359	0.359	0.000	0.000	0.000	0.000
132	A	145	GLN	0	-0.055	-0.037	27.492	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	146	GLN	0	-0.086	-0.039	30.340	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	147	LYS	1	0.989	0.989	32.454	-0.188	-0.188	0.000	0.000	0.000	0.000
135	A	148	PRO	0	-0.006	0.010	32.669	0.013	0.013	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.015	0.001	29.685	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.015	0.015	31.535	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.031	-0.034	26.536	0.015	0.015	0.000	0.000	0.000	0.000
139	A	152	TYR	0	0.003	-0.004	26.854	0.016	0.016	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.006	0.017	28.939	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.034	-0.017	30.083	0.001	0.001	0.000	0.000	0.000	0.000
142	A	155	GLY	0	0.044	0.025	32.451	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	156	TYR	0	-0.015	-0.023	34.645	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.996	1.011	37.067	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.940	-0.993	38.930	0.046	0.046	0.000	0.000	0.000	0.000
146	A	159	GLY	0	-0.009	0.011	37.979	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	SER	0	0.000	0.007	34.505	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	161	LYS	1	0.844	0.931	31.159	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.017	-0.009	31.950	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	PRO	0	0.026	0.013	30.479	0.004	0.004	0.000	0.000	0.000	0.000
151	A	164	ILE	0	0.015	0.028	33.018	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	165	GLN	0	-0.006	-0.003	33.567	0.009	0.009	0.000	0.000	0.000	0.000
153	A	166	PHE	0	0.008	0.028	37.855	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.896	0.945	40.960	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	168	ASN	0	-0.015	0.018	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	169	SER	0	-0.001	0.001	46.149	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.015	-0.011	48.710	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.817	-0.917	50.729	0.026	0.026	0.000	0.000	0.000	0.000
159	A	172	SER	0	-0.176	-0.102	53.812	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	THR	0	0.069	0.037	56.157	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.080	-0.072	59.174	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.008	0.008	61.616	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.020	-0.007	65.018	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	177	VAL	0	0.001	0.006	67.156	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.955	0.968	70.400	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	179	LYS	1	0.877	0.967	72.932	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	180	LYS	1	0.945	0.974	76.266	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	181	VAL	0	-0.007	-0.003	79.054	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.060	-0.035	82.431	0.000	0.000	0.000	0.000	0.000	0.000
170	A	183	GLY	0	0.033	0.001	85.495	0.000	0.000	0.000	0.000	0.000	0.000
171	A	184	THR	0	0.009	-0.002	88.766	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.046	0.031	91.267	0.000	0.000	0.000	0.000	0.000	0.000
173	A	186	GLY	0	-0.047	-0.013	86.889	0.000	0.000	0.000	0.000	0.000	0.000
174	A	187	ASP	-1	-0.788	-0.903	84.798	0.005	0.005	0.000	0.000	0.000	0.000
175	A	188	ARG	1	0.851	0.894	81.662	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	189	SER	0	-0.064	-0.036	80.386	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.867	0.949	80.520	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.829	-0.917	75.821	0.009	0.009	0.000	0.000	0.000	0.000
179	A	192	PHE	0	-0.073	-0.037	77.928	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	ASN	0	0.036	0.000	76.223	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	PHE	0	0.001	-0.009	73.098	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.036	0.022	72.006	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	LEU	0	-0.017	-0.004	65.310	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	THR	0	0.010	-0.002	67.733	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	LEU	0	0.044	0.013	62.009	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.870	0.947	65.078	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.016	0.012	61.352	0.001	0.001	0.000	0.000	0.000	0.000
188	A	201	ASN	0	0.023	0.008	59.416	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.045	-0.035	57.644	0.003	0.003	0.000	0.000	0.000	0.000
190	A	203	TYR	0	0.041	0.024	54.865	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	TYR	0	0.044	0.018	53.513	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	LYS	1	0.966	0.993	55.762	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.082	0.025	57.978	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	207	SER	0	-0.064	-0.038	58.248	0.001	0.001	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.935	-0.954	53.306	0.039	0.039	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.907	0.954	55.419	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	210	VAL	0	-0.017	-0.007	55.904	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	MET	0	-0.012	-0.013	53.649	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	ILE	0	-0.011	-0.007	58.098	0.000	0.000	0.000	0.000	0.000	0.000
200	A	213	GLU	-1	-0.869	-0.916	58.421	0.012	0.012	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.877	0.926	62.367	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.022	-0.013	65.489	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	216	THR	0	0.031	0.007	67.297	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.926	0.955	69.774	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	218	GLY	0	-0.019	-0.010	71.465	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	GLY	0	-0.001	-0.009	68.389	0.000	0.000	0.000	0.000	0.000	0.000
207	A	220	GLN	0	-0.030	-0.005	66.115	0.000	0.000	0.000	0.000	0.000	0.000
208	A	221	ALA	0	0.036	0.026	61.212	0.000	0.000	0.000	0.000	0.000	0.000
209	A	222	PRO	0	0.001	-0.007	61.430	0.000	0.000	0.000	0.000	0.000	0.000
210	A	223	VAL	0	-0.005	0.006	61.651	0.000	0.000	0.000	0.000	0.000	0.000
211	A	224	GLN	0	-0.038	-0.030	57.291	0.002	0.002	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.053	-0.010	60.393	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.917	-0.964	55.336	0.025	0.025	0.000	0.000	0.000	0.000
214	A	227	ALA	0	-0.023	-0.001	60.088	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	228	SER	0	-0.002	-0.005	60.228	0.002	0.002	0.000	0.000	0.000	0.000
216	A	229	ILE	0	-0.004	0.009	58.214	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.839	-0.945	61.926	0.030	0.030	0.000	0.000	0.000	0.000
218	A	231	GLN	0	-0.087	-0.027	64.201	0.001	0.001	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.068	-0.013	66.236	0.000	0.000	0.000	0.000	0.000	0.000
220	A	233	TYR	0	0.001	-0.022	64.789	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	HIS	0	0.020	0.004	67.966	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	235	PHE	0	-0.012	-0.011	69.079	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	THR	0	0.011	0.014	71.104	0.000	0.000	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.044	-0.001	70.668	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.918	0.961	74.414	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.865	-0.954	75.980	0.007	0.007	0.000	0.000	0.000	0.000
227	A	240	GLY	0	-0.107	-0.053	75.306	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.869	-0.911	71.848	0.008	0.008	0.000	0.000	0.000	0.000
229	A	242	SER	0	-0.047	-0.044	68.580	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	ILE	0	0.029	0.026	66.269	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.975	0.980	61.439	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	245	VAL	0	0.009	0.013	60.578	0.000	0.000	0.000	0.000	0.000	0.000
233	A	246	THR	0	0.004	-0.012	57.377	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	ASN	0	0.027	0.008	53.691	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.023	0.020	56.744	0.002	0.002	0.000	0.000	0.000	0.000
236	A	249	PRO	0	0.033	0.021	56.175	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	VAL	0	0.028	0.030	57.429	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.020	-0.013	58.956	0.002	0.002	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.066	-0.024	60.082	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.796	-0.877	62.807	0.026	0.026	0.000	0.000	0.000	0.000
241	A	254	TYR	0	-0.030	-0.045	65.896	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.010	0.006	68.186	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.002	-0.006	70.072	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	THR	0	0.016	0.001	72.582	0.000	0.000	0.000	0.000	0.000	0.000
245	A	258	GLU	-1	-0.810	-0.904	75.519	0.011	0.011	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.855	-0.935	77.892	0.013	0.013	0.000	0.000	0.000	0.000
247	A	260	ASP	-1	-0.921	-0.969	80.471	0.011	0.011	0.000	0.000	0.000	0.000
248	A	261	TYR	0	0.069	0.041	80.609	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	LYS	1	0.973	0.982	85.972	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	263	SER	0	-0.012	0.004	89.295	0.000	0.000	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.854	-0.927	86.525	0.009	0.009	0.000	0.000	0.000	0.000
252	A	265	LYS	1	0.861	0.916	90.023	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	266	TYR	0	0.043	0.028	85.904	0.000	0.000	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.061	-0.030	87.521	0.000	0.000	0.000	0.000	0.000	0.000
255	A	268	THR	0	-0.008	-0.049	81.366	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	ASN	0	-0.043	-0.025	82.764	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.029	0.023	76.736	0.000	0.000	0.000	0.000	0.000	0.000
258	A	271	GLU	-1	-0.950	-0.971	75.967	0.012	0.012	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.003	-0.017	72.516	0.000	0.000	0.000	0.000	0.000	0.000
260	A	273	SER	0	0.014	0.003	72.634	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	PRO	0	0.051	0.021	68.631	0.000	0.000	0.000	0.000	0.000	0.000
262	A	275	GLN	0	0.021	0.010	63.718	0.000	0.000	0.000	0.000	0.000	0.000
263	A	276	ASP	-1	-0.924	-0.959	65.433	0.016	0.016	0.000	0.000	0.000	0.000
264	A	277	GLY	0	-0.027	-0.023	68.700	0.001	0.001	0.000	0.000	0.000	0.000
265	A	278	ALA	0	-0.041	-0.022	71.160	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	279	VAL	0	0.006	0.014	74.468	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	LYS	1	0.866	0.928	74.134	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	281	ASN	0	-0.027	-0.019	77.823	0.000	0.000	0.000	0.000	0.000	0.000
269	A	282	ILE	0	0.028	0.021	78.017	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	ALA	0	-0.004	0.017	81.731	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	GLY	0	-0.041	-0.032	83.733	0.000	0.000	0.000	0.000	0.000	0.000
272	A	285	ASN	0	-0.006	-0.022	80.870	0.000	0.000	0.000	0.000	0.000	0.000
273	A	286	SER	0	0.047	0.002	77.187	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	THR	0	-0.014	0.017	73.161	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	GLU	-1	-0.899	-0.937	75.767	0.018	0.018	0.000	0.000	0.000	0.000
276	A	289	GLN	0	-0.028	-0.018	70.207	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	290	GLU	-1	-0.838	-0.901	69.361	0.020	0.020	0.000	0.000	0.000	0.000
278	A	291	THR	0	0.004	-0.024	65.179	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.075	-0.048	61.604	0.000	0.000	0.000	0.000	0.000	0.000
280	A	293	THR	0	0.018	0.000	62.736	0.001	0.001	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.860	-0.954	59.078	0.025	0.025	0.000	0.000	0.000	0.000
282	A	295	LYS	1	0.851	0.950	60.649	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.812	-0.850	61.431	0.018	0.018	0.000	0.000	0.000	0.000
284	A	297	MET	0	-0.026	-0.009	63.899	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	THR	0	-0.051	-0.035	67.103	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	299	ILE	0	0.015	0.009	69.707	0.000	0.000	0.000	0.000	0.000	0.000
287	A	300	THR	0	-0.050	-0.023	72.550	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	301	PHE	0	0.025	0.029	74.091	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	THR	0	-0.030	-0.023	77.970	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	ASN	0	-0.047	0.017	81.124	0.001	0.001	0.000	0.000	0.000	0.000
291	A	304	LYS	1	0.902	0.962	83.592	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	305	LYS	1	0.938	0.987	86.987	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	306	VAL	0	-0.060	-0.040	89.912	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.006	0.010	93.296	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1	NME	0	0.029	0.021	96.813	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLY )