FMO DATABASE

FMODB ID: 82QKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3519350.921751
FMO2-HF: Nuclear repulsion	3407280.901782
FMO2-HF: Total energy	-112070.019969
FMO2-MP2: Total energy	-112401.875315

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.
-2.76	0.086	5.348	-4.53	-3.663	-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 : 0.036 / q_NPA : 0.021

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	0.031	0.001	3.802	0.882	2.094	-0.006	-0.583	-0.623	0.003
4	A	17	SER	0	-0.014	-0.017	5.156	-0.561	-0.581	-0.001	-0.006	0.028	0.000
5	A	18	ALA	0	-0.024	0.009	4.118	0.682	0.840	-0.001	-0.051	-0.105	0.000
6	A	19	THR	0	0.002	-0.003	2.567	-3.009	-1.898	1.858	-1.882	-1.087	-0.017
7	A	20	THR	0	0.028	0.001	2.396	-0.619	-0.231	3.493	-1.988	-1.893	-0.013
8	A	21	VAL	0	-0.036	-0.014	4.098	-0.211	-0.214	0.005	-0.020	0.017	0.000
9	A	22	HIS	0	0.024	-0.003	6.722	-0.726	-0.726	0.000	0.000	0.000	0.000
10	A	23	GLY	0	-0.034	0.001	10.074	-0.237	-0.237	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.921	-0.963	13.090	0.597	0.597	0.000	0.000	0.000	0.000
12	A	25	THR	0	-0.039	-0.027	15.783	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	26	VAL	0	0.038	0.032	19.025	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	27	VAL	0	-0.007	-0.002	22.086	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	28	ASN	0	0.023	-0.005	24.709	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.042	0.028	28.036	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.010	-0.010	29.422	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	31	LYS	1	0.817	0.911	31.875	-0.176	-0.176	0.000	0.000	0.000	0.000
19	A	32	LEU	0	-0.009	0.014	32.024	0.005	0.005	0.000	0.000	0.000	0.000
20	A	33	THR	0	-0.005	-0.005	31.814	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.045	-0.012	34.061	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	35	THR	0	0.000	-0.013	34.475	0.003	0.003	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.792	0.904	36.838	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	37	ASN	0	0.058	0.029	36.781	0.003	0.003	0.000	0.000	0.000	0.000
25	A	38	LEU	0	-0.029	-0.008	40.918	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.793	-0.877	43.128	0.046	0.046	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.029	-0.017	45.206	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	VAL	0	0.022	0.027	47.964	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	42	ASN	0	0.024	0.020	50.775	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.026	0.003	46.981	0.002	0.002	0.000	0.000	0.000	0.000
31	A	44	ASN	0	-0.027	-0.011	48.000	0.003	0.003	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.009	0.011	50.207	0.000	0.000	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.013	-0.002	50.177	0.002	0.002	0.000	0.000	0.000	0.000
34	A	47	ILE	0	0.009	0.007	46.799	0.000	0.000	0.000	0.000	0.000	0.000
35	A	48	PRO	0	-0.007	0.014	50.026	0.000	0.000	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.079	-0.051	50.348	0.005	0.005	0.000	0.000	0.000	0.000
37	A	50	THR	0	0.001	-0.004	49.630	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.769	-0.839	47.964	0.074	0.074	0.000	0.000	0.000	0.000
39	A	52	PHE	0	-0.012	-0.020	45.669	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	53	THR	0	0.054	0.020	45.855	0.005	0.005	0.000	0.000	0.000	0.000
41	A	54	PHE	0	-0.016	-0.005	42.959	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	55	LYS	1	0.888	0.942	45.077	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	56	ILE	0	-0.038	-0.009	39.885	0.000	0.000	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.849	-0.911	43.985	0.064	0.064	0.000	0.000	0.000	0.000
45	A	58	PRO	0	0.012	0.003	44.502	0.001	0.001	0.000	0.000	0.000	0.000
46	A	59	ASP	-1	-0.825	-0.907	43.879	0.061	0.061	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.001	-0.016	45.789	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.081	-0.063	47.171	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	62	VAL	0	-0.017	0.008	43.612	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	63	ASN	0	-0.017	-0.013	45.965	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.790	-0.877	45.131	0.072	0.072	0.000	0.000	0.000	0.000
52	A	65	ASP	-1	-0.764	-0.869	42.537	0.064	0.064	0.000	0.000	0.000	0.000
53	A	66	GLY	0	-0.047	-0.021	42.547	0.002	0.002	0.000	0.000	0.000	0.000
54	A	67	ASN	0	-0.070	-0.029	36.445	0.005	0.005	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.804	0.899	38.726	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	69	PHE	0	0.034	0.010	39.658	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	70	LYS	1	0.859	0.910	42.266	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	71	GLY	0	-0.003	0.006	41.917	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	VAL	0	0.013	0.009	42.040	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	73	ALA	0	0.006	-0.003	43.046	0.004	0.004	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.008	0.009	39.945	0.002	0.002	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.002	-0.011	43.919	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	76	THR	0	-0.023	-0.005	43.771	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	77	PRO	0	0.000	0.006	43.851	0.004	0.004	0.000	0.000	0.000	0.000
65	A	78	MET	0	-0.041	-0.018	45.154	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	79	THR	0	0.011	0.010	40.539	0.002	0.002	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.818	0.896	43.395	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	81	VAL	0	0.002	0.013	40.631	0.005	0.005	0.000	0.000	0.000	0.000
69	A	82	THR	0	-0.030	-0.045	43.340	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	83	TYR	0	-0.051	-0.039	42.310	0.004	0.004	0.000	0.000	0.000	0.000
71	A	84	THR	0	0.011	-0.012	46.588	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	85	ASN	0	0.015	-0.021	48.173	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	86	SER	0	0.023	0.009	46.282	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.817	-0.873	43.428	0.074	0.074	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.841	0.915	44.377	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	89	GLY	0	0.011	0.011	44.655	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	GLY	0	-0.003	0.010	40.771	0.001	0.001	0.000	0.000	0.000	0.000
78	A	91	SER	0	0.000	-0.014	36.877	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	92	ASN	0	0.001	-0.004	39.103	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.004	0.005	35.300	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.787	0.878	38.031	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	95	THR	0	0.000	-0.005	33.691	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.008	0.014	37.022	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.873	-0.939	32.727	0.172	0.172	0.000	0.000	0.000	0.000
85	A	98	PHE	0	-0.014	-0.006	37.097	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	99	ASP	-1	-0.760	-0.866	36.557	0.160	0.160	0.000	0.000	0.000	0.000
87	A	100	PHE	0	0.025	-0.015	35.659	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	101	SER	0	-0.082	-0.056	34.843	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.892	-0.939	36.315	0.120	0.120	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.059	-0.021	38.940	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	104	THR	0	-0.021	-0.002	39.013	0.007	0.007	0.000	0.000	0.000	0.000
92	A	105	PHE	0	-0.008	-0.017	36.871	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.899	-0.953	39.069	0.103	0.103	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.903	0.957	38.692	-0.086	-0.086	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.028	0.018	34.028	0.001	0.001	0.000	0.000	0.000	0.000
96	A	109	GLY	0	0.019	0.012	35.276	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.048	-0.019	34.506	0.007	0.007	0.000	0.000	0.000	0.000
98	A	111	TYR	0	0.009	-0.011	36.853	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	112	TYR	0	-0.030	-0.012	38.432	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	TYR	0	0.000	-0.021	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	114	LYS	1	0.888	0.952	41.689	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.011	0.009	39.669	0.001	0.001	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.015	-0.016	42.870	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	117	ALA	0	0.018	0.019	45.286	0.003	0.003	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.883	-0.963	46.682	0.057	0.057	0.000	0.000	0.000	0.000
106	A	119	LYS	1	0.767	0.870	49.798	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	120	ILE	0	0.005	0.009	52.836	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	ASP	-1	-0.885	-0.934	54.976	0.049	0.049	0.000	0.000	0.000	0.000
109	A	122	LYS	1	0.866	0.926	54.979	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	123	VAL	0	0.038	0.022	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	124	PRO	0	0.006	-0.010	55.259	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	GLY	0	0.061	0.029	55.798	0.001	0.001	0.000	0.000	0.000	0.000
113	A	126	VAL	0	-0.058	-0.006	50.341	0.001	0.001	0.000	0.000	0.000	0.000
114	A	127	SER	0	-0.005	0.013	51.478	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.002	-0.023	49.600	0.001	0.001	0.000	0.000	0.000	0.000
116	A	129	ASP	-1	-0.717	-0.838	43.712	0.056	0.056	0.000	0.000	0.000	0.000
117	A	130	THR	0	-0.013	-0.017	47.341	0.001	0.001	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.069	-0.030	41.860	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.014	-0.003	44.735	0.002	0.002	0.000	0.000	0.000	0.000
120	A	133	TYR	0	-0.029	-0.041	38.024	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	134	THR	0	0.011	0.016	39.628	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.023	-0.026	36.255	0.003	0.003	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.007	0.005	34.729	0.001	0.001	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.042	0.013	34.076	0.008	0.008	0.000	0.000	0.000	0.000
125	A	138	HIS	0	-0.005	-0.002	30.671	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	139	VAL	0	0.019	0.024	31.528	0.014	0.014	0.000	0.000	0.000	0.000
127	A	140	LEU	0	0.009	0.000	27.423	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	141	TRP	0	-0.039	0.000	30.347	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	142	ASN	0	-0.017	-0.013	26.554	0.016	0.016	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.813	-0.930	25.892	0.187	0.187	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.937	-0.954	24.508	0.340	0.340	0.000	0.000	0.000	0.000
132	A	145	GLN	0	-0.043	-0.035	27.445	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	146	GLN	0	-0.086	-0.041	30.313	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	147	LYS	1	0.982	0.990	32.403	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	148	PRO	0	-0.008	0.003	32.615	0.011	0.011	0.000	0.000	0.000	0.000
136	A	149	VAL	0	-0.001	-0.002	29.749	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	150	ALA	0	-0.018	0.007	31.474	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.022	-0.027	26.432	0.015	0.015	0.000	0.000	0.000	0.000
139	A	152	TYR	0	-0.012	-0.012	26.794	0.016	0.016	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.008	0.011	28.870	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.039	-0.017	29.918	0.002	0.002	0.000	0.000	0.000	0.000
142	A	155	GLY	0	0.041	0.026	32.383	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	156	TYR	0	-0.011	-0.025	34.578	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.957	0.990	37.002	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.934	-0.991	38.867	0.047	0.047	0.000	0.000	0.000	0.000
146	A	159	GLY	0	-0.010	0.007	37.924	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	SER	0	0.004	0.014	34.526	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	161	LYS	1	0.829	0.917	31.105	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.011	-0.007	31.885	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	PRO	0	0.018	0.010	30.460	0.003	0.003	0.000	0.000	0.000	0.000
151	A	164	ILE	0	0.023	0.027	33.062	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	165	GLN	0	-0.024	-0.004	34.310	0.004	0.004	0.000	0.000	0.000	0.000
153	A	166	PHE	0	0.013	0.024	37.896	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	167	LYS	1	0.823	0.889	40.810	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	168	ASN	0	-0.003	0.017	43.161	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	169	SER	0	-0.016	-0.003	46.184	0.000	0.000	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.020	-0.017	48.745	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.809	-0.920	50.762	0.030	0.030	0.000	0.000	0.000	0.000
159	A	172	SER	0	-0.169	-0.092	53.843	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	THR	0	0.050	0.024	56.186	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.080	-0.063	59.200	0.000	0.000	0.000	0.000	0.000	0.000
162	A	175	LEU	0	0.000	0.011	61.641	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.016	-0.002	65.042	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	VAL	0	-0.015	-0.004	67.179	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.915	0.945	70.421	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	179	LYS	1	0.775	0.907	72.953	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	180	LYS	1	0.951	0.974	76.286	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	181	VAL	0	0.001	0.004	79.074	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.052	-0.037	82.450	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	GLY	0	0.046	0.010	85.514	0.000	0.000	0.000	0.000	0.000	0.000
171	A	184	THR	0	0.008	-0.008	88.784	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.040	0.028	91.284	0.000	0.000	0.000	0.000	0.000	0.000
173	A	186	GLY	0	-0.039	-0.009	86.907	0.000	0.000	0.000	0.000	0.000	0.000
174	A	187	ASP	-1	-0.782	-0.877	84.710	0.008	0.008	0.000	0.000	0.000	0.000
175	A	188	ARG	1	0.828	0.882	81.682	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	189	SER	0	-0.071	-0.048	80.414	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.838	0.930	80.532	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.818	-0.891	75.626	0.012	0.012	0.000	0.000	0.000	0.000
179	A	192	PHE	0	-0.076	-0.034	77.957	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	ASN	0	0.024	-0.015	76.247	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	PHE	0	-0.009	-0.013	73.094	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.019	0.017	72.019	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	LEU	0	-0.017	-0.003	65.461	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	THR	0	0.015	0.002	67.749	0.001	0.001	0.000	0.000	0.000	0.000
185	A	198	LEU	0	0.044	0.020	62.012	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.869	0.932	65.101	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	200	ALA	0	-0.002	0.003	61.350	0.001	0.001	0.000	0.000	0.000	0.000
188	A	201	ASN	0	0.021	0.008	59.415	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.039	-0.028	57.702	0.002	0.002	0.000	0.000	0.000	0.000
190	A	203	TYR	0	0.048	0.020	55.028	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	TYR	0	0.031	0.012	53.371	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	LYS	1	0.944	0.991	55.739	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.087	0.030	58.003	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	207	SER	0	-0.067	-0.038	58.400	0.001	0.001	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.837	-0.908	52.801	0.043	0.043	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.859	0.936	55.361	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	210	VAL	0	-0.008	-0.011	55.924	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	MET	0	0.009	0.000	53.813	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	ILE	0	-0.016	-0.009	58.116	0.000	0.000	0.000	0.000	0.000	0.000
200	A	213	GLU	-1	-0.816	-0.887	58.968	0.017	0.017	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.820	0.892	62.384	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.022	-0.015	65.617	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	216	THR	0	0.021	0.002	67.312	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.843	0.905	69.788	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	218	GLY	0	-0.019	-0.012	71.492	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.002	-0.007	68.400	0.000	0.000	0.000	0.000	0.000	0.000
207	A	220	GLN	0	-0.027	-0.002	66.123	0.000	0.000	0.000	0.000	0.000	0.000
208	A	221	ALA	0	0.034	0.024	61.213	0.000	0.000	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.002	-0.010	61.454	0.000	0.000	0.000	0.000	0.000	0.000
210	A	223	VAL	0	-0.010	0.002	61.663	0.000	0.000	0.000	0.000	0.000	0.000
211	A	224	GLN	0	-0.029	-0.020	57.352	0.002	0.002	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.042	-0.007	60.406	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.883	-0.948	55.344	0.032	0.032	0.000	0.000	0.000	0.000
214	A	227	ALA	0	-0.029	-0.004	60.103	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	228	SER	0	-0.015	-0.013	60.246	0.002	0.002	0.000	0.000	0.000	0.000
216	A	229	ILE	0	-0.003	0.012	58.415	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	230	ASP	-1	-0.828	-0.934	61.948	0.034	0.034	0.000	0.000	0.000	0.000
218	A	231	GLN	0	-0.062	-0.015	63.753	0.001	0.001	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.059	-0.011	66.255	0.000	0.000	0.000	0.000	0.000	0.000
220	A	233	TYR	0	-0.005	-0.022	64.558	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	HIS	0	0.015	-0.001	67.983	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	235	PHE	0	-0.001	-0.009	69.109	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	THR	0	0.000	-0.017	71.120	0.000	0.000	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.036	0.009	70.630	0.000	0.000	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.866	0.935	74.430	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.806	-0.930	75.997	0.010	0.010	0.000	0.000	0.000	0.000
227	A	240	GLY	0	-0.072	-0.029	75.320	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.792	-0.866	71.858	0.012	0.012	0.000	0.000	0.000	0.000
229	A	242	SER	0	-0.015	-0.030	68.838	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	ILE	0	0.009	0.020	66.280	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	LYS	1	0.909	0.939	60.858	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	245	VAL	0	0.011	0.012	60.479	0.000	0.000	0.000	0.000	0.000	0.000
233	A	246	THR	0	0.027	-0.001	57.293	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	ASN	0	0.005	-0.008	53.632	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.026	0.024	56.767	0.002	0.002	0.000	0.000	0.000	0.000
236	A	249	PRO	0	0.033	0.022	56.164	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	VAL	0	0.032	0.030	57.335	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.024	-0.013	58.987	0.002	0.002	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.079	-0.030	60.015	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.755	-0.847	62.836	0.028	0.028	0.000	0.000	0.000	0.000
241	A	254	TYR	0	-0.033	-0.044	66.040	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	VAL	0	-0.014	0.004	68.212	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.007	0.004	70.074	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	THR	0	-0.002	-0.002	72.605	0.000	0.000	0.000	0.000	0.000	0.000
245	A	258	GLU	-1	-0.741	-0.853	75.540	0.014	0.014	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.790	-0.900	77.912	0.016	0.016	0.000	0.000	0.000	0.000
247	A	260	ASP	-1	-0.857	-0.917	80.490	0.014	0.014	0.000	0.000	0.000	0.000
248	A	261	TYR	0	0.039	0.022	80.522	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	LYS	1	0.909	0.936	85.991	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	263	SER	0	-0.009	0.005	89.314	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.824	-0.903	86.018	0.011	0.011	0.000	0.000	0.000	0.000
252	A	265	LYS	1	0.857	0.919	90.040	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	266	TYR	0	0.032	0.018	86.079	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.044	-0.024	87.826	0.000	0.000	0.000	0.000	0.000	0.000
255	A	268	THR	0	0.010	-0.013	81.502	0.000	0.000	0.000	0.000	0.000	0.000
256	A	269	ASN	0	-0.046	-0.026	82.788	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.025	0.015	76.600	0.000	0.000	0.000	0.000	0.000	0.000
258	A	271	GLU	-1	-0.909	-0.917	75.650	0.014	0.014	0.000	0.000	0.000	0.000
259	A	272	VAL	0	0.008	-0.019	72.498	0.000	0.000	0.000	0.000	0.000	0.000
260	A	273	SER	0	0.025	0.004	72.591	0.000	0.000	0.000	0.000	0.000	0.000
261	A	274	PRO	0	0.057	0.030	68.583	0.000	0.000	0.000	0.000	0.000	0.000
262	A	275	GLN	0	-0.045	-0.035	63.798	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	ASP	-1	-0.877	-0.926	65.275	0.018	0.018	0.000	0.000	0.000	0.000
264	A	277	GLY	0	-0.024	-0.019	68.733	0.001	0.001	0.000	0.000	0.000	0.000
265	A	278	ALA	0	-0.041	-0.022	71.193	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	279	VAL	0	-0.008	0.008	74.499	0.000	0.000	0.000	0.000	0.000	0.000
267	A	280	LYS	1	0.805	0.880	74.623	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	281	ASN	0	-0.045	-0.025	77.852	0.000	0.000	0.000	0.000	0.000	0.000
269	A	282	ILE	0	0.030	0.018	77.886	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	ALA	0	0.003	0.018	81.759	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	GLY	0	-0.013	-0.013	83.760	0.000	0.000	0.000	0.000	0.000	0.000
272	A	285	ASN	0	-0.056	-0.056	80.913	0.000	0.000	0.000	0.000	0.000	0.000
273	A	286	SER	0	0.018	-0.009	77.301	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	THR	0	-0.011	0.008	73.058	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	GLU	-1	-0.830	-0.896	75.684	0.020	0.020	0.000	0.000	0.000	0.000
276	A	289	GLN	0	-0.039	-0.033	69.919	0.000	0.000	0.000	0.000	0.000	0.000
277	A	290	GLU	-1	-0.846	-0.896	69.491	0.021	0.021	0.000	0.000	0.000	0.000
278	A	291	THR	0	0.012	-0.019	65.082	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.068	-0.037	61.646	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	293	THR	0	0.024	-0.003	62.766	0.001	0.001	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.798	-0.906	59.195	0.027	0.027	0.000	0.000	0.000	0.000
282	A	295	LYS	1	0.798	0.906	60.680	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	296	ASP	-1	-0.790	-0.848	61.704	0.022	0.022	0.000	0.000	0.000	0.000
284	A	297	MET	0	-0.026	-0.005	63.927	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	THR	0	-0.050	-0.034	67.131	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	299	ILE	0	0.010	0.006	69.732	0.000	0.000	0.000	0.000	0.000	0.000
287	A	300	THR	0	-0.066	-0.047	72.575	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	PHE	0	0.024	0.026	73.952	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	THR	0	-0.031	-0.026	77.993	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	ASN	0	-0.004	0.019	81.146	0.000	0.000	0.000	0.000	0.000	0.000
291	A	304	LYS	1	0.919	0.962	83.612	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	305	LYS	1	0.929	0.975	87.007	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	306	VAL	0	-0.049	-0.033	89.931	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.036	0.034	93.315	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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