FMO DATABASE

FMODB ID: KGR93

Calculation Name: 3EFC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EFC

Chain ID: A

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-09-20

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3876303.255896
FMO2-HF: Nuclear repulsion	3749790.349844
FMO2-HF: Total energy	-126512.906051
FMO2-MP2: Total energy	-126888.372813

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:23:GLY)

Summations of interaction energy for fragment #1(A:23: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.
-5.405	-0.64	2.075	-2.896	-3.943	-0.012

Interaction energy analysis for fragmet #1(A:23:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.003

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	25	VAL	0	0.006	0.021	3.860	-0.925	0.012	0.007	-0.425	-0.518	0.000
4	A	26	VAL	0	0.019	0.009	6.012	0.580	0.580	0.000	0.000	0.000	0.000
5	A	27	LYS	1	0.865	0.914	9.470	0.262	0.262	0.000	0.000	0.000	0.000
6	A	28	ASP	-1	-0.810	-0.913	10.104	-0.602	-0.602	0.000	0.000	0.000	0.000
7	A	29	ILE	0	-0.074	-0.021	11.921	0.084	0.084	0.000	0.000	0.000	0.000
8	A	30	HIS	0	0.038	-0.010	14.342	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	31	PHE	0	-0.078	-0.065	17.013	0.028	0.028	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.838	-0.933	18.854	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	33	GLY	0	-0.029	-0.021	21.210	0.010	0.010	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.139	-0.056	20.013	0.012	0.012	0.000	0.000	0.000	0.000
13	A	35	GLN	0	0.012	0.011	23.642	0.015	0.015	0.000	0.000	0.000	0.000
14	A	36	ARG	1	0.802	0.859	27.419	0.107	0.107	0.000	0.000	0.000	0.000
15	A	37	VAL	0	-0.020	0.004	23.109	0.004	0.004	0.000	0.000	0.000	0.000
16	A	38	ALA	0	-0.016	0.004	25.152	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	39	VAL	0	0.093	0.029	19.938	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	40	GLY	0	0.005	-0.003	20.408	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	41	ALA	0	-0.007	-0.004	21.804	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	42	ALA	0	0.032	0.004	19.375	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	43	LEU	0	0.017	0.011	14.537	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	44	LEU	0	-0.023	-0.014	16.728	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.085	-0.035	18.672	0.008	0.008	0.000	0.000	0.000	0.000
24	A	46	MET	0	-0.025	0.018	12.154	0.014	0.014	0.000	0.000	0.000	0.000
25	A	47	PRO	0	-0.056	-0.019	12.795	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.031	-0.005	8.290	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	49	ARG	1	0.949	0.989	10.576	0.285	0.285	0.000	0.000	0.000	0.000
28	A	50	THR	0	0.007	-0.012	9.761	-0.148	-0.148	0.000	0.000	0.000	0.000
29	A	51	GLY	0	0.020	0.011	8.598	0.162	0.162	0.000	0.000	0.000	0.000
30	A	52	ASP	-1	-0.888	-0.939	7.392	-0.266	-0.266	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.048	-0.054	2.384	0.339	0.670	1.512	-0.723	-1.120	0.003
32	A	54	VAL	0	-0.028	-0.005	3.461	-1.183	-0.394	0.040	-0.260	-0.569	-0.002
33	A	55	ASN	0	-0.006	-0.008	2.965	-3.329	-1.272	0.290	-1.165	-1.182	-0.011
34	A	56	ASP	-1	-0.888	-0.951	5.192	-0.388	-0.334	-0.001	-0.002	-0.051	0.000
35	A	57	GLU	-1	-0.922	-0.942	7.301	-0.245	-0.245	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.804	-0.898	7.066	-1.031	-1.031	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.025	0.020	5.639	0.113	0.113	0.000	0.000	0.000	0.000
38	A	60	SER	0	-0.048	-0.042	9.151	0.153	0.153	0.000	0.000	0.000	0.000
39	A	61	ASN	0	0.029	0.005	11.838	0.133	0.133	0.000	0.000	0.000	0.000
40	A	62	THR	0	0.000	0.007	10.725	0.062	0.062	0.000	0.000	0.000	0.000
41	A	63	ILE	0	-0.020	-0.003	12.698	0.062	0.062	0.000	0.000	0.000	0.000
42	A	64	ARG	1	0.866	0.935	14.736	0.377	0.377	0.000	0.000	0.000	0.000
43	A	65	ALA	0	0.030	0.001	16.041	0.032	0.032	0.000	0.000	0.000	0.000
44	A	66	LEU	0	-0.002	-0.011	14.910	0.034	0.034	0.000	0.000	0.000	0.000
45	A	67	PHE	0	-0.026	-0.028	18.372	0.025	0.025	0.000	0.000	0.000	0.000
46	A	68	ALA	0	-0.045	-0.005	20.610	0.024	0.024	0.000	0.000	0.000	0.000
47	A	69	THR	0	-0.042	-0.044	21.150	0.014	0.014	0.000	0.000	0.000	0.000
48	A	70	GLY	0	0.043	0.053	23.760	0.015	0.015	0.000	0.000	0.000	0.000
49	A	71	ASN	0	-0.025	-0.004	23.532	0.017	0.017	0.000	0.000	0.000	0.000
50	A	72	PHE	0	0.029	-0.051	20.388	0.006	0.006	0.000	0.000	0.000	0.000
51	A	73	GLU	-1	-0.839	-0.880	24.564	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.800	-0.877	21.269	-0.200	-0.200	0.000	0.000	0.000	0.000
53	A	75	VAL	0	0.032	0.033	16.272	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.768	0.860	15.490	0.234	0.234	0.000	0.000	0.000	0.000
55	A	77	VAL	0	0.028	0.002	9.589	0.001	0.001	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.014	0.016	10.633	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	79	ARG	1	0.858	0.909	3.321	0.938	1.427	0.228	-0.300	-0.417	-0.002
58	A	80	ASP	-1	-0.850	-0.930	7.367	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	81	GLY	0	-0.051	-0.003	7.057	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	82	ASP	-1	-0.853	-0.921	4.377	-0.949	-0.841	-0.001	-0.021	-0.086	0.000
61	A	83	THR	0	-0.033	-0.008	6.361	0.102	0.102	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.010	-0.005	5.689	0.007	0.007	0.000	0.000	0.000	0.000
63	A	85	LEU	0	0.033	0.008	9.168	0.125	0.125	0.000	0.000	0.000	0.000
64	A	86	VAL	0	0.021	0.013	12.458	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	87	GLN	0	-0.021	-0.005	14.530	0.042	0.042	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.017	-0.006	17.724	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	89	LYS	1	0.861	0.957	20.467	0.142	0.142	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.695	-0.837	24.023	-0.145	-0.145	0.000	0.000	0.000	0.000
69	A	91	ARG	1	0.836	0.928	26.022	0.141	0.141	0.000	0.000	0.000	0.000
70	A	92	PRO	0	-0.032	-0.009	28.621	0.002	0.002	0.000	0.000	0.000	0.000
71	A	93	THR	0	-0.047	-0.023	31.932	0.000	0.000	0.000	0.000	0.000	0.000
72	A	94	ILE	0	-0.014	-0.003	34.745	0.004	0.004	0.000	0.000	0.000	0.000
73	A	95	ALA	0	-0.056	-0.012	38.159	0.001	0.001	0.000	0.000	0.000	0.000
74	A	96	SER	0	-0.025	-0.056	40.715	0.002	0.002	0.000	0.000	0.000	0.000
75	A	97	ILE	0	0.014	0.017	42.414	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	98	THR	0	-0.069	-0.031	45.056	0.003	0.003	0.000	0.000	0.000	0.000
77	A	99	PHE	0	-0.003	-0.012	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	100	SER	0	0.042	0.027	50.379	0.002	0.002	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.047	0.019	52.284	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	102	ASN	0	0.024	0.013	53.303	0.001	0.001	0.000	0.000	0.000	0.000
81	A	103	LYS	1	0.805	0.879	55.231	0.034	0.034	0.000	0.000	0.000	0.000
82	A	104	SER	0	-0.039	-0.035	58.126	0.001	0.001	0.000	0.000	0.000	0.000
83	A	105	VAL	0	0.002	0.008	54.678	0.001	0.001	0.000	0.000	0.000	0.000
84	A	106	LYS	1	0.892	0.933	56.077	0.034	0.034	0.000	0.000	0.000	0.000
85	A	107	ASP	-1	-0.734	-0.864	52.750	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	108	ASP	-1	-0.809	-0.907	52.028	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	109	MET	0	-0.030	-0.010	52.285	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	110	LEU	0	0.008	0.017	49.878	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.856	0.931	47.913	0.043	0.043	0.000	0.000	0.000	0.000
90	A	112	GLN	0	-0.003	-0.005	47.444	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	113	ASN	0	0.007	0.017	47.718	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	114	LEU	0	0.004	0.007	42.907	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	115	GLU	-1	-0.832	-0.917	43.203	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	116	ALA	0	-0.052	-0.015	43.212	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	117	SER	0	-0.060	-0.037	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	118	GLY	0	0.016	0.016	39.207	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	119	VAL	0	-0.100	-0.045	38.830	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.883	0.943	39.831	0.065	0.065	0.000	0.000	0.000	0.000
99	A	121	VAL	0	-0.079	-0.063	40.662	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	122	GLY	0	0.025	0.016	39.318	0.000	0.000	0.000	0.000	0.000	0.000
101	A	123	GLU	-1	-0.864	-0.942	35.325	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	124	SER	0	-0.067	-0.027	31.138	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	125	LEU	0	0.038	-0.006	32.107	0.005	0.005	0.000	0.000	0.000	0.000
104	A	126	ASP	-1	-0.789	-0.874	30.109	-0.118	-0.118	0.000	0.000	0.000	0.000
105	A	127	ARG	1	0.875	0.906	31.198	0.103	0.103	0.000	0.000	0.000	0.000
106	A	128	THR	0	-0.003	-0.001	29.876	0.003	0.003	0.000	0.000	0.000	0.000
107	A	129	THR	0	-0.024	0.002	32.270	0.006	0.006	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.025	-0.012	35.364	0.005	0.005	0.000	0.000	0.000	0.000
109	A	131	ALA	0	-0.005	-0.002	37.604	0.004	0.004	0.000	0.000	0.000	0.000
110	A	132	ASP	-1	-0.853	-0.936	37.066	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	133	ILE	0	0.025	-0.002	38.012	0.004	0.004	0.000	0.000	0.000	0.000
112	A	134	GLU	-1	-0.795	-0.884	41.380	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	135	LYS	1	0.868	0.953	42.359	0.059	0.059	0.000	0.000	0.000	0.000
114	A	136	GLY	0	0.095	0.062	44.341	0.001	0.001	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.073	-0.055	45.211	0.003	0.003	0.000	0.000	0.000	0.000
116	A	138	GLU	-1	-0.887	-0.959	46.650	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.840	-0.913	47.214	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	140	PHE	0	-0.086	-0.035	49.426	0.002	0.002	0.000	0.000	0.000	0.000
119	A	141	TYR	0	-0.039	-0.065	51.131	0.002	0.002	0.000	0.000	0.000	0.000
120	A	142	TYR	0	0.100	0.043	52.796	0.002	0.002	0.000	0.000	0.000	0.000
121	A	143	SER	0	-0.096	-0.045	52.242	0.001	0.001	0.000	0.000	0.000	0.000
122	A	144	VAL	0	-0.078	-0.024	54.846	0.001	0.001	0.000	0.000	0.000	0.000
123	A	145	GLY	0	0.024	-0.001	57.667	0.001	0.001	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.765	0.924	56.430	0.034	0.034	0.000	0.000	0.000	0.000
125	A	147	TYR	0	0.031	-0.016	56.306	0.000	0.000	0.000	0.000	0.000	0.000
126	A	148	SER	0	-0.027	0.017	54.757	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	149	ALA	0	0.035	-0.009	53.452	0.001	0.001	0.000	0.000	0.000	0.000
128	A	150	SER	0	-0.010	-0.002	49.117	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	151	VAL	0	-0.091	-0.044	46.661	0.001	0.001	0.000	0.000	0.000	0.000
130	A	152	LYS	1	0.914	0.968	45.139	0.049	0.049	0.000	0.000	0.000	0.000
131	A	153	ALA	0	0.034	0.012	41.389	0.001	0.001	0.000	0.000	0.000	0.000
132	A	154	VAL	0	-0.079	-0.052	41.538	0.000	0.000	0.000	0.000	0.000	0.000
133	A	155	VAL	0	0.038	0.040	36.732	0.001	0.001	0.000	0.000	0.000	0.000
134	A	156	THR	0	0.021	-0.013	38.912	0.005	0.005	0.000	0.000	0.000	0.000
135	A	157	PRO	0	-0.003	0.014	35.362	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	158	LEU	0	0.033	0.018	36.959	0.004	0.004	0.000	0.000	0.000	0.000
137	A	159	PRO	0	-0.009	-0.001	36.357	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.970	0.999	34.841	0.068	0.068	0.000	0.000	0.000	0.000
139	A	161	ASN	0	0.044	0.012	29.386	0.001	0.001	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.962	0.984	33.028	0.063	0.063	0.000	0.000	0.000	0.000
141	A	163	VAL	0	-0.032	-0.012	34.881	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	164	ASP	-1	-0.800	-0.867	37.674	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.005	0.000	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.856	0.914	42.444	0.057	0.057	0.000	0.000	0.000	0.000
145	A	167	LEU	0	0.015	0.024	43.090	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	168	VAL	0	-0.038	-0.038	46.657	0.002	0.002	0.000	0.000	0.000	0.000
147	A	169	PHE	0	0.035	0.014	49.067	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.038	-0.010	52.055	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.808	-0.881	54.239	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	172	GLY	0	0.079	0.033	56.156	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	VAL	0	-0.044	-0.016	58.084	0.001	0.001	0.000	0.000	0.000	0.000
152	A	174	SER	0	0.005	0.014	61.069	0.000	0.000	0.000	0.000	0.000	0.000
153	A	175	ALA	0	0.004	0.009	61.907	0.001	0.001	0.000	0.000	0.000	0.000
154	A	176	GLU	-1	-0.774	-0.901	63.796	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	177	ILE	0	-0.099	-0.049	67.233	0.000	0.000	0.000	0.000	0.000	0.000
156	A	178	GLN	0	0.104	0.062	67.632	0.000	0.000	0.000	0.000	0.000	0.000
157	A	179	GLN	0	-0.055	-0.021	70.507	0.001	0.001	0.000	0.000	0.000	0.000
158	A	180	ILE	0	0.000	0.025	71.474	0.000	0.000	0.000	0.000	0.000	0.000
159	A	181	ASN	0	-0.045	-0.018	72.005	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	ILE	0	0.032	-0.007	74.233	0.000	0.000	0.000	0.000	0.000	0.000
161	A	183	VAL	0	-0.023	0.001	72.985	0.000	0.000	0.000	0.000	0.000	0.000
162	A	184	GLY	0	0.058	0.021	75.286	0.000	0.000	0.000	0.000	0.000	0.000
163	A	185	ASN	0	-0.047	-0.020	77.603	0.000	0.000	0.000	0.000	0.000	0.000
164	A	186	HIS	1	0.822	0.895	80.154	0.015	0.015	0.000	0.000	0.000	0.000
165	A	187	ALA	0	-0.003	0.008	84.182	0.000	0.000	0.000	0.000	0.000	0.000
166	A	188	PHE	0	-0.004	0.002	85.098	0.000	0.000	0.000	0.000	0.000	0.000
167	A	189	THR	0	-0.002	-0.019	84.391	0.000	0.000	0.000	0.000	0.000	0.000
168	A	190	THR	0	-0.035	-0.030	79.692	0.000	0.000	0.000	0.000	0.000	0.000
169	A	191	ASP	-1	-0.924	-0.956	80.780	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.780	-0.868	83.283	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	193	LEU	0	-0.051	-0.020	81.310	0.000	0.000	0.000	0.000	0.000	0.000
172	A	194	ILE	0	0.007	0.000	78.111	0.000	0.000	0.000	0.000	0.000	0.000
173	A	195	SER	0	-0.034	-0.008	81.212	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	HIS	0	0.004	0.008	83.972	0.000	0.000	0.000	0.000	0.000	0.000
175	A	197	PHE	0	-0.019	0.000	76.954	0.000	0.000	0.000	0.000	0.000	0.000
176	A	198	GLN	0	-0.135	-0.061	79.445	0.000	0.000	0.000	0.000	0.000	0.000
177	A	199	LEU	0	0.023	-0.002	72.368	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	200	ARG	1	0.877	0.933	75.289	0.018	0.018	0.000	0.000	0.000	0.000
179	A	201	ASP	-1	-0.889	-0.925	71.796	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	202	GLU	-1	-0.935	-0.981	71.628	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	203	VAL	0	-0.045	-0.030	70.011	0.000	0.000	0.000	0.000	0.000	0.000
182	A	204	PRO	0	-0.023	-0.010	73.312	0.000	0.000	0.000	0.000	0.000	0.000
183	A	205	TRP	0	0.038	0.020	74.786	0.000	0.000	0.000	0.000	0.000	0.000
184	A	206	TRP	0	-0.023	-0.029	68.483	0.000	0.000	0.000	0.000	0.000	0.000
185	A	207	ASN	0	0.028	0.041	73.043	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	208	VAL	0	0.002	-0.016	68.816	0.000	0.000	0.000	0.000	0.000	0.000
187	A	209	VAL	0	-0.002	0.033	66.707	0.000	0.000	0.000	0.000	0.000	0.000
188	A	210	GLY	0	0.022	0.016	65.290	0.000	0.000	0.000	0.000	0.000	0.000
189	A	211	ASP	-1	-0.789	-0.893	61.573	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	212	ARG	1	0.874	0.910	63.558	0.026	0.026	0.000	0.000	0.000	0.000
191	A	213	LYS	1	0.850	0.913	63.153	0.028	0.028	0.000	0.000	0.000	0.000
192	A	214	TYR	0	0.045	0.027	68.029	0.001	0.001	0.000	0.000	0.000	0.000
193	A	215	GLN	0	0.068	0.014	68.919	0.000	0.000	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.861	0.956	63.140	0.028	0.028	0.000	0.000	0.000	0.000
195	A	217	GLN	0	0.017	-0.001	69.528	0.001	0.001	0.000	0.000	0.000	0.000
196	A	218	LYS	1	0.897	0.945	72.671	0.019	0.019	0.000	0.000	0.000	0.000
197	A	219	LEU	0	0.028	0.019	70.115	0.000	0.000	0.000	0.000	0.000	0.000
198	A	220	ALA	0	-0.029	-0.014	72.064	0.000	0.000	0.000	0.000	0.000	0.000
199	A	221	GLY	0	0.036	0.010	73.724	0.000	0.000	0.000	0.000	0.000	0.000
200	A	222	ASP	-1	-0.750	-0.870	75.977	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	223	LEU	0	-0.031	-0.028	71.698	0.000	0.000	0.000	0.000	0.000	0.000
202	A	224	GLU	-1	-0.848	-0.888	76.274	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	225	THR	0	-0.030	-0.011	78.657	0.001	0.001	0.000	0.000	0.000	0.000
204	A	226	LEU	0	-0.009	-0.005	77.242	0.000	0.000	0.000	0.000	0.000	0.000
205	A	227	ARG	1	0.853	0.886	75.480	0.018	0.018	0.000	0.000	0.000	0.000
206	A	228	SER	0	-0.033	-0.039	80.955	0.000	0.000	0.000	0.000	0.000	0.000
207	A	229	TYR	0	-0.047	-0.029	83.809	0.001	0.001	0.000	0.000	0.000	0.000
208	A	230	TYR	0	0.035	-0.026	81.956	0.000	0.000	0.000	0.000	0.000	0.000
209	A	231	LEU	0	0.007	0.012	82.314	0.000	0.000	0.000	0.000	0.000	0.000
210	A	232	ASP	-1	-0.886	-0.908	86.066	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	233	ARG	1	0.841	0.931	88.332	0.014	0.014	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.028	0.022	89.315	0.000	0.000	0.000	0.000	0.000	0.000
213	A	235	TYR	0	-0.051	-0.026	85.051	0.000	0.000	0.000	0.000	0.000	0.000
214	A	236	ALA	0	0.004	0.006	84.828	0.000	0.000	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.838	0.889	81.174	0.014	0.014	0.000	0.000	0.000	0.000
216	A	238	PHE	0	0.000	0.016	78.887	0.000	0.000	0.000	0.000	0.000	0.000
217	A	239	ASN	0	0.003	0.018	75.161	0.000	0.000	0.000	0.000	0.000	0.000
218	A	240	ILE	0	-0.034	-0.029	72.788	0.000	0.000	0.000	0.000	0.000	0.000
219	A	241	ASP	-1	-0.848	-0.908	71.409	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	242	SER	0	-0.032	-0.020	67.520	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	243	THR	0	-0.054	-0.028	67.983	0.000	0.000	0.000	0.000	0.000	0.000
222	A	244	GLN	0	0.041	0.022	64.851	0.000	0.000	0.000	0.000	0.000	0.000
223	A	245	VAL	0	-0.003	0.015	63.730	0.000	0.000	0.000	0.000	0.000	0.000
224	A	246	SER	0	0.004	0.010	62.096	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	247	LEU	0	-0.035	-0.038	58.216	0.000	0.000	0.000	0.000	0.000	0.000
226	A	248	THR	0	-0.011	0.012	61.236	0.000	0.000	0.000	0.000	0.000	0.000
227	A	249	PRO	0	0.037	0.011	59.064	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	250	ASP	-1	-0.874	-0.944	58.013	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.871	0.916	54.666	0.034	0.034	0.000	0.000	0.000	0.000
230	A	252	LYS	1	0.927	0.986	59.504	0.024	0.024	0.000	0.000	0.000	0.000
231	A	253	GLY	0	0.001	0.000	63.059	0.000	0.000	0.000	0.000	0.000	0.000
232	A	254	ILE	0	-0.034	-0.025	63.291	0.000	0.000	0.000	0.000	0.000	0.000
233	A	255	TYR	0	-0.007	-0.012	65.430	0.001	0.001	0.000	0.000	0.000	0.000
234	A	256	VAL	0	0.012	0.010	67.300	0.000	0.000	0.000	0.000	0.000	0.000
235	A	257	THR	0	0.012	0.006	68.890	0.001	0.001	0.000	0.000	0.000	0.000
236	A	258	VAL	0	-0.023	-0.004	70.048	0.000	0.000	0.000	0.000	0.000	0.000
237	A	259	ASN	0	-0.013	-0.014	69.591	0.000	0.000	0.000	0.000	0.000	0.000
238	A	260	ILE	0	0.005	0.010	72.877	0.000	0.000	0.000	0.000	0.000	0.000
239	A	261	THR	0	-0.008	-0.031	75.142	0.000	0.000	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.793	-0.863	77.842	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	263	GLY	0	0.014	0.010	81.501	0.000	0.000	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.807	-0.877	83.628	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	265	GLN	0	-0.079	-0.056	87.115	0.000	0.000	0.000	0.000	0.000	0.000
244	A	266	TYR	0	-0.026	-0.046	85.940	0.000	0.000	0.000	0.000	0.000	0.000
245	A	267	LYS	1	0.890	0.956	91.347	0.010	0.010	0.000	0.000	0.000	0.000
246	A	268	LEU	0	-0.026	-0.003	92.853	0.000	0.000	0.000	0.000	0.000	0.000
247	A	269	SER	0	-0.023	-0.007	94.867	0.000	0.000	0.000	0.000	0.000	0.000
248	A	270	GLY	0	0.014	-0.022	96.689	0.000	0.000	0.000	0.000	0.000	0.000
249	A	271	VAL	0	-0.032	-0.023	93.628	0.000	0.000	0.000	0.000	0.000	0.000
250	A	272	GLU	-1	-0.829	-0.903	93.521	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	273	VAL	0	-0.001	0.003	93.373	0.000	0.000	0.000	0.000	0.000	0.000
252	A	274	SER	0	0.009	0.014	91.151	0.000	0.000	0.000	0.000	0.000	0.000
253	A	275	GLY	0	0.039	0.012	91.121	0.000	0.000	0.000	0.000	0.000	0.000
254	A	276	ASN	0	-0.024	-0.010	90.979	0.001	0.001	0.000	0.000	0.000	0.000
255	A	277	LEU	0	0.031	0.008	93.261	0.000	0.000	0.000	0.000	0.000	0.000
256	A	278	ALA	0	0.018	0.000	95.494	0.000	0.000	0.000	0.000	0.000	0.000
257	A	279	GLY	0	-0.025	-0.004	97.137	0.000	0.000	0.000	0.000	0.000	0.000
258	A	280	HIS	1	0.838	0.892	99.353	0.011	0.011	0.000	0.000	0.000	0.000
259	A	281	SER	0	0.040	0.017	99.274	0.000	0.000	0.000	0.000	0.000	0.000
260	A	282	ALA	0	0.007	0.009	100.310	0.000	0.000	0.000	0.000	0.000	0.000
261	A	283	GLU	-1	-0.765	-0.859	101.928	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	284	ILE	0	0.017	0.003	95.970	0.000	0.000	0.000	0.000	0.000	0.000
263	A	285	GLU	-1	-0.803	-0.869	98.717	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	286	GLN	0	-0.005	-0.016	99.983	0.000	0.000	0.000	0.000	0.000	0.000
265	A	287	LEU	0	-0.123	-0.047	97.040	0.000	0.000	0.000	0.000	0.000	0.000
266	A	288	THR	0	-0.020	-0.029	95.937	0.000	0.000	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.791	0.891	98.877	0.010	0.010	0.000	0.000	0.000	0.000
268	A	290	ILE	0	-0.060	-0.013	97.549	0.000	0.000	0.000	0.000	0.000	0.000
269	A	291	GLU	-1	-0.862	-0.906	100.728	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	292	PRO	0	0.013	-0.016	100.526	0.000	0.000	0.000	0.000	0.000	0.000
271	A	293	GLY	0	-0.058	-0.008	99.955	0.000	0.000	0.000	0.000	0.000	0.000
272	A	294	GLU	-1	-0.752	-0.852	97.128	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	295	LEU	0	0.012	-0.004	93.155	0.000	0.000	0.000	0.000	0.000	0.000
274	A	296	TYR	0	-0.008	-0.010	86.647	0.000	0.000	0.000	0.000	0.000	0.000
275	A	297	ASN	0	0.047	0.012	90.414	0.000	0.000	0.000	0.000	0.000	0.000
276	A	298	GLY	0	0.046	0.026	87.063	0.000	0.000	0.000	0.000	0.000	0.000
277	A	299	THR	0	0.028	-0.008	87.948	0.000	0.000	0.000	0.000	0.000	0.000
278	A	300	LYS	1	0.793	0.875	89.365	0.011	0.011	0.000	0.000	0.000	0.000
279	A	301	VAL	0	-0.008	-0.002	88.939	0.000	0.000	0.000	0.000	0.000	0.000
280	A	302	THR	0	0.032	0.027	86.431	0.000	0.000	0.000	0.000	0.000	0.000
281	A	303	LYS	1	0.821	0.898	88.980	0.012	0.012	0.000	0.000	0.000	0.000
282	A	304	MET	0	-0.034	-0.016	92.272	0.000	0.000	0.000	0.000	0.000	0.000
283	A	305	GLU	-1	-0.813	-0.898	86.892	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	306	ASP	-1	-0.837	-0.913	88.894	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	307	ASP	-1	-0.814	-0.888	91.540	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	308	ILE	0	0.022	0.011	93.053	0.000	0.000	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.827	0.904	86.543	0.014	0.014	0.000	0.000	0.000	0.000
288	A	310	LYS	1	0.859	0.933	92.251	0.013	0.013	0.000	0.000	0.000	0.000
289	A	311	LEU	0	-0.015	0.022	94.896	0.000	0.000	0.000	0.000	0.000	0.000
290	A	312	LEU	0	-0.002	-0.022	92.884	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	GLY	0	0.045	0.022	93.711	0.000	0.000	0.000	0.000	0.000	0.000
292	A	314	ARG	1	0.948	0.961	94.410	0.011	0.011	0.000	0.000	0.000	0.000
293	A	315	TYR	0	-0.158	-0.073	97.980	0.000	0.000	0.000	0.000	0.000	0.000
294	A	316	GLY	0	0.002	-0.005	95.819	0.000	0.000	0.000	0.000	0.000	0.000
295	A	317	TYR	0	-0.016	-0.037	92.389	0.000	0.000	0.000	0.000	0.000	0.000
296	A	318	ALA	0	0.007	0.012	89.523	0.000	0.000	0.000	0.000	0.000	0.000
297	A	319	TYR	0	-0.004	-0.008	84.710	0.000	0.000	0.000	0.000	0.000	0.000
298	A	320	PRO	0	-0.034	0.016	87.208	0.000	0.000	0.000	0.000	0.000	0.000
299	A	321	ARG	1	0.903	0.927	82.573	0.014	0.014	0.000	0.000	0.000	0.000
300	A	322	VAL	0	-0.026	-0.035	86.060	0.000	0.000	0.000	0.000	0.000	0.000
301	A	323	GLN	0	-0.008	0.011	81.406	0.000	0.000	0.000	0.000	0.000	0.000
302	A	324	SER	0	-0.015	-0.025	85.478	0.000	0.000	0.000	0.000	0.000	0.000
303	A	325	MET	0	-0.006	0.006	83.496	0.000	0.000	0.000	0.000	0.000	0.000
304	A	326	PRO	0	-0.015	-0.006	84.069	0.000	0.000	0.000	0.000	0.000	0.000
305	A	327	GLU	-1	-0.839	-0.901	85.475	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	328	ILE	0	-0.039	-0.034	83.468	0.000	0.000	0.000	0.000	0.000	0.000
307	A	329	ASN	0	-0.035	-0.017	86.948	0.000	0.000	0.000	0.000	0.000	0.000
308	A	330	ASP	-1	-0.716	-0.835	85.232	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	331	ALA	0	-0.024	0.011	88.480	0.000	0.000	0.000	0.000	0.000	0.000
310	A	332	ASP	-1	-0.872	-0.941	91.131	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	333	LYS	1	0.787	0.877	86.838	0.013	0.013	0.000	0.000	0.000	0.000
312	A	334	THR	0	-0.031	-0.022	91.595	0.000	0.000	0.000	0.000	0.000	0.000
313	A	335	VAL	0	-0.013	-0.005	88.282	0.000	0.000	0.000	0.000	0.000	0.000
314	A	336	LYS	1	0.867	0.941	90.930	0.011	0.011	0.000	0.000	0.000	0.000
315	A	337	LEU	0	0.018	-0.003	89.001	0.000	0.000	0.000	0.000	0.000	0.000
316	A	338	ARG	1	0.859	0.901	88.217	0.012	0.012	0.000	0.000	0.000	0.000
317	A	339	VAL	0	-0.012	-0.004	88.460	0.000	0.000	0.000	0.000	0.000	0.000
318	A	340	ASN	0	-0.053	-0.023	87.344	0.000	0.000	0.000	0.000	0.000	0.000
319	A	341	VAL	0	0.004	-0.011	88.601	0.000	0.000	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.839	-0.910	86.901	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	343	ALA	0	-0.007	0.002	88.986	0.000	0.000	0.000	0.000	0.000	0.000
322	A	344	GLY	0	0.031	0.022	88.783	0.000	0.000	0.000	0.000	0.000	0.000
323	A	345	ASN	0	-0.042	-0.029	86.704	0.000	0.000	0.000	0.000	0.000	0.000
324	A	346	ARG	1	0.898	0.963	90.389	0.011	0.011	0.000	0.000	0.000	0.000
325	A	347	PHE	0	-0.018	-0.010	87.349	0.000	0.000	0.000	0.000	0.000	0.000
326	A	348	TYR	0	-0.003	-0.006	92.894	0.000	0.000	0.000	0.000	0.000	0.000
327	A	349	VAL	0	0.025	0.030	93.971	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:23:GLY)