FMO DATABASE

FMODB ID: N1L6Q

Calculation Name: 3GLD-A-Xray372

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: 2023-03-14

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3524139.565181
FMO2-HF: Nuclear repulsion	3412069.039836
FMO2-HF: Total energy	-112070.525345
FMO2-MP2: Total energy	-112402.429067

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.
-6.335	-2.792	6.531	-4.918	-5.156	-0.021

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 : 0.051 / q_NPA : 0.031

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	0.015	0.001	3.879	1.437	2.577	-0.006	-0.557	-0.578	0.002
4	A	17	SER	0	-0.018	-0.009	4.983	-0.204	-0.152	-0.001	-0.007	-0.043	0.000
5	A	18	ALA	0	-0.015	0.004	4.531	0.871	1.023	-0.001	-0.041	-0.110	0.000
6	A	19	THR	0	-0.017	-0.014	2.332	-5.147	-3.932	3.562	-2.798	-1.979	-0.018
7	A	20	THR	0	0.022	0.001	2.539	-2.906	-1.902	2.967	-1.515	-2.456	-0.005
8	A	21	VAL	0	-0.016	0.000	3.828	-0.296	-0.316	0.010	0.000	0.010	0.000
9	A	22	HIS	0	-0.002	-0.012	5.970	-0.871	-0.871	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.008	0.012	9.942	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.951	-0.972	12.853	0.612	0.612	0.000	0.000	0.000	0.000
12	A	25	THR	0	-0.027	-0.025	15.559	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	26	VAL	0	0.033	0.018	18.851	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	27	VAL	0	0.006	0.009	21.770	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	28	ASN	0	0.021	-0.001	24.339	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.018	0.012	27.510	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	30	ALA	0	0.006	0.007	29.113	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	31	LYS	1	0.802	0.895	31.606	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	32	LEU	0	-0.013	0.003	31.858	0.005	0.005	0.000	0.000	0.000	0.000
20	A	33	THR	0	0.006	-0.016	31.213	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.064	-0.019	33.540	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	35	THR	0	0.000	-0.007	34.218	0.004	0.004	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.799	0.904	36.531	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	37	ASN	0	0.055	0.027	36.437	0.003	0.003	0.000	0.000	0.000	0.000
25	A	38	LEU	0	-0.011	-0.012	40.608	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.796	-0.869	42.929	0.047	0.047	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.007	0.005	45.116	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	41	VAL	0	0.005	0.014	47.674	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	42	ASN	0	0.037	0.028	50.402	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.005	-0.010	46.842	0.002	0.002	0.000	0.000	0.000	0.000
31	A	44	ASN	0	-0.015	-0.006	47.902	0.002	0.002	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.007	0.010	50.330	0.000	0.000	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.008	0.006	50.193	0.002	0.002	0.000	0.000	0.000	0.000
34	A	47	ILE	0	0.025	0.026	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	48	PRO	0	-0.020	0.007	49.588	0.000	0.000	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.066	-0.055	49.981	0.005	0.005	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.008	-0.022	49.134	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.743	-0.824	47.632	0.076	0.076	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.006	-0.009	45.314	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	53	THR	0	0.044	0.015	45.273	0.005	0.005	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.003	0.000	42.382	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	55	LYS	1	0.853	0.924	44.622	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.014	-0.003	39.518	0.001	0.001	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.832	-0.899	43.603	0.064	0.064	0.000	0.000	0.000	0.000
45	A	58	PRO	0	0.037	0.010	44.614	0.001	0.001	0.000	0.000	0.000	0.000
46	A	59	ASP	-1	-0.801	-0.893	43.502	0.061	0.061	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.017	-0.023	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.047	-0.045	47.002	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	62	VAL	0	-0.024	0.005	43.439	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	63	ASN	0	0.014	0.003	46.217	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.799	-0.880	45.172	0.069	0.069	0.000	0.000	0.000	0.000
52	A	65	ASP	-1	-0.792	-0.894	42.658	0.062	0.062	0.000	0.000	0.000	0.000
53	A	66	GLY	0	-0.024	-0.012	42.346	0.003	0.003	0.000	0.000	0.000	0.000
54	A	67	ASN	0	-0.069	-0.021	36.039	0.003	0.003	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.793	0.893	38.608	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	69	PHE	0	0.034	0.011	39.593	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	70	LYS	1	0.806	0.888	42.376	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	71	GLY	0	-0.001	-0.001	41.880	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	VAL	0	0.009	0.007	42.072	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	73	ALA	0	0.010	0.005	42.788	0.004	0.004	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.007	0.011	39.790	0.001	0.001	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.015	-0.025	43.529	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	76	THR	0	-0.020	-0.006	43.273	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	77	PRO	0	-0.013	0.002	43.650	0.003	0.003	0.000	0.000	0.000	0.000
65	A	78	MET	0	-0.039	-0.024	44.937	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	79	THR	0	-0.001	-0.003	39.942	0.002	0.002	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.791	0.885	42.673	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	81	VAL	0	0.003	0.011	40.139	0.005	0.005	0.000	0.000	0.000	0.000
69	A	82	THR	0	-0.032	-0.044	42.986	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	83	TYR	0	-0.048	-0.037	42.142	0.004	0.004	0.000	0.000	0.000	0.000
71	A	84	THR	0	0.024	-0.006	46.302	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	85	ASN	0	-0.005	-0.021	47.956	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	86	SER	0	0.042	0.022	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.798	-0.882	43.153	0.075	0.075	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.811	0.894	44.411	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	89	GLY	0	0.036	0.016	44.328	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	GLY	0	-0.019	0.007	40.342	0.001	0.001	0.000	0.000	0.000	0.000
78	A	91	SER	0	0.010	-0.008	36.584	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	92	ASN	0	-0.014	-0.016	39.017	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	93	THR	0	-0.010	0.004	34.920	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.758	0.882	38.132	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	95	THR	0	-0.002	-0.013	33.329	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.010	0.020	36.656	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.858	-0.920	32.268	0.175	0.175	0.000	0.000	0.000	0.000
85	A	98	PHE	0	-0.002	0.012	36.653	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	99	ASP	-1	-0.755	-0.857	36.251	0.161	0.161	0.000	0.000	0.000	0.000
87	A	100	PHE	0	0.037	-0.008	35.566	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	101	SER	0	-0.075	-0.056	34.396	0.001	0.001	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.875	-0.917	36.141	0.118	0.118	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.070	-0.026	38.966	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.015	0.002	38.851	0.007	0.007	0.000	0.000	0.000	0.000
92	A	105	PHE	0	0.010	-0.014	37.065	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.907	-0.965	38.975	0.101	0.101	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.893	0.960	38.552	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.034	0.017	33.809	0.001	0.001	0.000	0.000	0.000	0.000
96	A	109	GLY	0	0.005	0.008	35.145	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.043	-0.019	34.562	0.007	0.007	0.000	0.000	0.000	0.000
98	A	111	TYR	0	0.011	-0.014	36.880	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	112	TYR	0	-0.025	-0.006	38.456	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	TYR	0	-0.022	-0.032	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	LYS	1	0.871	0.938	41.441	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.030	0.018	39.457	0.002	0.002	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.005	-0.003	42.608	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.030	0.018	44.734	0.004	0.004	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.888	-0.961	46.245	0.056	0.056	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.770	0.859	48.993	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	120	ILE	0	0.016	0.023	52.472	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.889	-0.946	54.125	0.049	0.049	0.000	0.000	0.000	0.000
109	A	122	LYS	1	0.867	0.926	54.239	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	123	VAL	0	0.018	0.011	51.929	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	PRO	0	0.006	-0.007	54.973	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	GLY	0	0.050	0.027	55.266	0.001	0.001	0.000	0.000	0.000	0.000
113	A	126	VAL	0	-0.047	-0.007	49.925	0.001	0.001	0.000	0.000	0.000	0.000
114	A	127	SER	0	-0.005	0.011	50.655	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	128	TYR	0	0.001	-0.008	49.121	0.002	0.002	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.708	-0.834	43.347	0.056	0.056	0.000	0.000	0.000	0.000
117	A	130	THR	0	-0.017	-0.013	47.013	0.002	0.002	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.074	-0.032	41.392	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.046	-0.025	43.916	0.001	0.001	0.000	0.000	0.000	0.000
120	A	133	TYR	0	-0.028	-0.041	37.666	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	134	THR	0	0.006	0.015	39.565	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.023	-0.025	36.052	0.003	0.003	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.010	0.011	34.665	0.001	0.001	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.052	0.026	34.077	0.008	0.008	0.000	0.000	0.000	0.000
125	A	138	HIS	0	-0.002	0.005	30.905	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	139	VAL	0	0.015	0.018	31.658	0.014	0.014	0.000	0.000	0.000	0.000
127	A	140	LEU	0	0.002	0.002	27.305	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	141	TRP	0	-0.039	-0.025	30.106	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	142	ASN	0	-0.008	-0.007	26.816	0.016	0.016	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.793	-0.901	26.210	0.177	0.177	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.947	-0.951	24.646	0.337	0.337	0.000	0.000	0.000	0.000
132	A	145	GLN	0	-0.039	-0.038	27.483	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	146	GLN	0	-0.084	-0.047	30.196	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	147	LYS	1	0.952	0.987	32.498	-0.186	-0.186	0.000	0.000	0.000	0.000
135	A	148	PRO	0	0.005	0.002	32.755	0.010	0.010	0.000	0.000	0.000	0.000
136	A	149	VAL	0	-0.008	-0.007	29.811	0.001	0.001	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.014	0.018	31.599	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.011	-0.018	26.465	0.015	0.015	0.000	0.000	0.000	0.000
139	A	152	TYR	0	-0.024	-0.023	26.770	0.018	0.018	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.008	0.010	28.822	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.036	-0.017	29.782	0.004	0.004	0.000	0.000	0.000	0.000
142	A	155	GLY	0	0.052	0.032	32.254	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	156	TYR	0	-0.040	-0.040	34.036	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.954	0.986	36.577	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.898	-0.962	38.516	0.049	0.049	0.000	0.000	0.000	0.000
146	A	159	GLY	0	-0.010	0.003	38.388	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	SER	0	-0.009	0.004	34.489	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	LYS	1	0.848	0.920	30.921	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.009	-0.006	31.556	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	PRO	0	0.022	0.013	29.745	0.003	0.003	0.000	0.000	0.000	0.000
151	A	164	ILE	0	0.019	0.026	32.422	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	165	GLN	0	-0.041	-0.020	33.734	0.002	0.002	0.000	0.000	0.000	0.000
153	A	166	PHE	0	0.006	0.026	37.504	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.812	0.872	40.223	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	168	ASN	0	0.014	0.019	42.759	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	169	SER	0	-0.047	-0.020	45.543	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.032	-0.022	48.135	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.822	-0.914	50.549	0.030	0.030	0.000	0.000	0.000	0.000
159	A	172	SER	0	-0.133	-0.085	53.610	0.002	0.002	0.000	0.000	0.000	0.000
160	A	173	THR	0	0.031	0.032	56.036	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.060	-0.055	59.092	0.000	0.000	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.005	-0.005	61.344	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.008	0.003	64.812	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	VAL	0	-0.007	-0.008	66.806	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.884	0.945	70.107	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	179	LYS	1	0.789	0.888	72.559	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	180	LYS	1	0.949	0.978	75.916	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	181	VAL	0	0.009	0.013	79.003	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.052	-0.037	82.561	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	GLY	0	0.037	0.007	85.568	0.000	0.000	0.000	0.000	0.000	0.000
171	A	184	THR	0	0.035	-0.009	88.643	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.038	0.027	91.015	0.000	0.000	0.000	0.000	0.000	0.000
173	A	186	GLY	0	-0.028	-0.008	86.924	0.000	0.000	0.000	0.000	0.000	0.000
174	A	187	ASP	-1	-0.779	-0.880	84.332	0.008	0.008	0.000	0.000	0.000	0.000
175	A	188	ARG	1	0.801	0.876	81.433	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	189	SER	0	-0.077	-0.054	80.087	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.869	0.933	79.932	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.790	-0.864	75.124	0.013	0.013	0.000	0.000	0.000	0.000
179	A	192	PHE	0	-0.087	-0.043	77.914	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	ASN	0	0.014	-0.018	76.217	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	PHE	0	-0.018	-0.023	73.050	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.013	0.018	71.905	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	LEU	0	0.007	0.013	65.287	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	THR	0	-0.039	-0.029	67.279	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	LEU	0	0.057	0.028	61.535	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.848	0.920	64.957	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.001	0.002	61.103	0.001	0.001	0.000	0.000	0.000	0.000
188	A	201	ASN	0	-0.005	-0.006	58.887	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.022	-0.013	57.269	0.002	0.002	0.000	0.000	0.000	0.000
190	A	203	TYR	0	0.071	0.043	54.416	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	TYR	0	-0.002	-0.013	53.002	0.002	0.002	0.000	0.000	0.000	0.000
192	A	205	LYS	1	0.888	0.949	55.115	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.104	0.042	58.052	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	207	SER	0	-0.066	-0.037	58.313	0.001	0.001	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.803	-0.870	52.463	0.043	0.043	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.835	0.911	55.119	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	210	VAL	0	0.013	0.015	55.639	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	MET	0	0.017	0.004	53.770	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	ILE	0	-0.017	-0.017	58.008	0.000	0.000	0.000	0.000	0.000	0.000
200	A	213	GLU	-1	-0.789	-0.856	59.485	0.017	0.017	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.822	0.899	62.473	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.016	-0.009	65.257	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	216	THR	0	0.013	-0.008	67.168	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.836	0.907	69.938	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.010	0.002	71.295	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.000	0.000	68.056	0.000	0.000	0.000	0.000	0.000	0.000
207	A	220	GLN	0	-0.025	-0.003	66.099	0.000	0.000	0.000	0.000	0.000	0.000
208	A	221	ALA	0	0.023	0.013	60.939	0.000	0.000	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.013	-0.012	61.224	0.000	0.000	0.000	0.000	0.000	0.000
210	A	223	VAL	0	0.011	0.008	61.266	0.001	0.001	0.000	0.000	0.000	0.000
211	A	224	GLN	0	-0.043	-0.029	57.192	0.002	0.002	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.051	-0.018	60.159	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.872	-0.947	55.395	0.033	0.033	0.000	0.000	0.000	0.000
214	A	227	ALA	0	-0.025	-0.010	60.061	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	228	SER	0	-0.029	-0.022	60.165	0.002	0.002	0.000	0.000	0.000	0.000
216	A	229	ILE	0	-0.010	0.010	58.175	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.835	-0.927	61.758	0.035	0.035	0.000	0.000	0.000	0.000
218	A	231	GLN	0	-0.032	-0.001	63.733	0.001	0.001	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.038	-0.007	66.143	0.000	0.000	0.000	0.000	0.000	0.000
220	A	233	TYR	0	-0.008	-0.012	64.298	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	HIS	0	0.031	0.004	67.687	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	235	PHE	0	-0.017	-0.013	69.066	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	THR	0	-0.012	-0.030	71.088	0.000	0.000	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.024	0.011	70.675	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.830	0.906	74.492	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.829	-0.933	76.113	0.010	0.010	0.000	0.000	0.000	0.000
227	A	240	GLY	0	-0.049	-0.025	75.130	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.791	-0.855	71.928	0.012	0.012	0.000	0.000	0.000	0.000
229	A	242	SER	0	-0.026	-0.032	68.767	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	ILE	0	0.017	0.016	66.252	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.883	0.926	60.869	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	245	VAL	0	0.009	0.009	60.455	0.000	0.000	0.000	0.000	0.000	0.000
233	A	246	THR	0	0.036	0.003	57.051	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	ASN	0	0.007	-0.005	53.616	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.022	0.024	56.378	0.002	0.002	0.000	0.000	0.000	0.000
236	A	249	PRO	0	0.021	0.013	55.543	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	VAL	0	0.023	0.027	57.186	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.027	-0.013	58.707	0.002	0.002	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.064	-0.026	59.486	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.754	-0.844	62.363	0.028	0.028	0.000	0.000	0.000	0.000
241	A	254	TYR	0	-0.034	-0.045	65.502	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.011	0.005	67.842	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.002	-0.003	69.775	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	THR	0	0.011	0.006	72.370	0.000	0.000	0.000	0.000	0.000	0.000
245	A	258	GLU	-1	-0.775	-0.862	75.240	0.014	0.014	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.747	-0.864	77.916	0.016	0.016	0.000	0.000	0.000	0.000
247	A	260	ASP	-1	-0.854	-0.909	80.665	0.014	0.014	0.000	0.000	0.000	0.000
248	A	261	TYR	0	0.015	-0.002	80.671	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	LYS	1	0.900	0.930	86.190	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	263	SER	0	0.003	0.006	88.296	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.809	-0.895	85.784	0.011	0.011	0.000	0.000	0.000	0.000
252	A	265	LYS	1	0.832	0.910	89.838	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	266	TYR	0	0.007	0.011	85.959	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.048	-0.019	87.795	0.000	0.000	0.000	0.000	0.000	0.000
255	A	268	THR	0	0.010	-0.018	81.492	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	ASN	0	-0.027	-0.011	82.469	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.005	0.011	76.168	0.000	0.000	0.000	0.000	0.000	0.000
258	A	271	GLU	-1	-0.826	-0.869	74.720	0.014	0.014	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.027	-0.008	72.316	0.000	0.000	0.000	0.000	0.000	0.000
260	A	273	SER	0	0.020	0.003	72.083	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	PRO	0	0.056	0.026	67.941	0.000	0.000	0.000	0.000	0.000	0.000
262	A	275	GLN	0	-0.071	-0.051	63.434	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	ASP	-1	-0.851	-0.908	64.606	0.018	0.018	0.000	0.000	0.000	0.000
264	A	277	GLY	0	-0.021	-0.017	68.100	0.001	0.001	0.000	0.000	0.000	0.000
265	A	278	ALA	0	-0.037	-0.026	70.632	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	279	VAL	0	-0.028	0.003	74.224	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	LYS	1	0.788	0.862	74.284	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	281	ASN	0	-0.047	-0.038	77.374	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	282	ILE	0	0.028	0.026	77.334	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	ALA	0	-0.001	0.005	81.333	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	GLY	0	-0.006	-0.010	83.211	0.000	0.000	0.000	0.000	0.000	0.000
272	A	285	ASN	0	-0.057	-0.048	80.478	0.000	0.000	0.000	0.000	0.000	0.000
273	A	286	SER	0	0.012	-0.022	76.999	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	THR	0	-0.037	-0.010	72.503	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	288	GLU	-1	-0.823	-0.881	75.077	0.020	0.020	0.000	0.000	0.000	0.000
276	A	289	GLN	0	-0.031	-0.019	69.622	0.000	0.000	0.000	0.000	0.000	0.000
277	A	290	GLU	-1	-0.802	-0.873	69.404	0.021	0.021	0.000	0.000	0.000	0.000
278	A	291	THR	0	0.017	-0.022	64.579	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.078	-0.048	61.152	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	293	THR	0	0.029	0.011	62.632	0.001	0.001	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.816	-0.913	58.849	0.027	0.027	0.000	0.000	0.000	0.000
282	A	295	LYS	1	0.823	0.911	60.257	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.800	-0.852	61.387	0.022	0.022	0.000	0.000	0.000	0.000
284	A	297	MET	0	-0.024	0.004	63.692	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	THR	0	-0.027	-0.019	66.775	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	299	ILE	0	-0.002	0.000	69.356	0.000	0.000	0.000	0.000	0.000	0.000
287	A	300	THR	0	-0.104	-0.082	72.284	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	PHE	0	0.040	0.039	73.591	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	THR	0	-0.042	-0.026	77.644	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	ASN	0	-0.009	0.010	80.754	0.000	0.000	0.000	0.000	0.000	0.000
291	A	304	LYS	1	0.933	0.969	83.573	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	305	LYS	1	0.906	0.956	87.051	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	306	VAL	0	-0.054	-0.020	89.944	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.046	0.039	93.268	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)