FMO DATABASE

FMODB ID: 537GZ

Calculation Name: 1ES6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES6

Chain ID: A

ChEMBL ID:

UniProt ID: Q77DJ6

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3475039.667627
FMO2-HF: Nuclear repulsion	3373410.412228
FMO2-HF: Total energy	-101629.255399
FMO2-MP2: Total energy	-101927.403266

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:44:GLY)

Summations of interaction energy for fragment #1(A:44: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.
-3.738	-7.993	15.409	-4.356	-6.796	-0.001

Interaction energy analysis for fragmet #1(A:44:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.044

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	46	THR	0	-0.026	-0.004	3.798	-0.188	1.546	-0.023	-0.954	-0.757	-0.003
4	A	47	PRO	0	-0.074	-0.029	7.264	0.300	0.300	0.000	0.000	0.000	0.000
5	A	48	SER	0	0.027	0.024	9.349	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	49	ASN	0	0.003	-0.008	12.378	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	50	PRO	0	0.005	-0.012	15.737	0.040	0.040	0.000	0.000	0.000	0.000
8	A	51	LEU	0	-0.013	-0.002	17.394	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	52	ARG	1	0.930	0.955	19.981	0.009	0.009	0.000	0.000	0.000	0.000
10	A	53	PRO	0	-0.037	-0.011	22.035	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	54	ILE	0	0.018	0.019	23.927	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	55	ALA	0	0.011	-0.008	26.786	0.013	0.013	0.000	0.000	0.000	0.000
13	A	56	ASP	-1	-0.802	-0.884	28.352	0.097	0.097	0.000	0.000	0.000	0.000
14	A	57	ASP	-1	-0.887	-0.947	29.918	0.059	0.059	0.000	0.000	0.000	0.000
15	A	58	THR	0	-0.131	-0.085	32.179	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	59	ILE	0	-0.064	-0.020	29.300	0.002	0.002	0.000	0.000	0.000	0.000
17	A	60	ASP	-1	-0.801	-0.875	33.916	0.057	0.057	0.000	0.000	0.000	0.000
18	A	61	HIS	0	-0.077	-0.058	35.917	0.000	0.000	0.000	0.000	0.000	0.000
19	A	62	ALA	0	0.016	0.005	37.044	0.002	0.002	0.000	0.000	0.000	0.000
20	A	63	SER	0	-0.027	-0.039	37.837	0.000	0.000	0.000	0.000	0.000	0.000
21	A	64	HIS	0	-0.073	-0.066	32.503	0.003	0.003	0.000	0.000	0.000	0.000
22	A	65	THR	0	-0.017	-0.004	36.389	0.002	0.002	0.000	0.000	0.000	0.000
23	A	66	PRO	0	-0.001	0.015	38.363	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	67	GLY	0	0.036	0.008	39.150	0.004	0.004	0.000	0.000	0.000	0.000
25	A	68	SER	0	-0.030	-0.013	38.843	0.003	0.003	0.000	0.000	0.000	0.000
26	A	69	VAL	0	-0.023	0.005	35.835	0.005	0.005	0.000	0.000	0.000	0.000
27	A	70	SER	0	0.028	0.022	32.769	0.001	0.001	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.006	-0.007	30.850	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	72	ALA	0	0.000	0.011	27.322	0.008	0.008	0.000	0.000	0.000	0.000
30	A	73	PHE	0	0.026	-0.007	24.583	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	74	ILE	0	0.001	-0.013	21.626	0.025	0.025	0.000	0.000	0.000	0.000
32	A	75	LEU	0	0.006	0.018	19.086	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	76	GLU	-1	-0.890	-0.961	19.598	0.199	0.199	0.000	0.000	0.000	0.000
34	A	77	ALA	0	0.006	0.000	16.386	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	78	MET	0	0.002	0.022	17.982	0.031	0.031	0.000	0.000	0.000	0.000
36	A	79	VAL	0	-0.011	-0.016	14.265	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	80	ASN	0	-0.020	0.012	16.723	0.032	0.032	0.000	0.000	0.000	0.000
38	A	81	VAL	0	0.009	-0.002	12.411	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	82	ILE	0	0.023	0.007	13.304	0.002	0.002	0.000	0.000	0.000	0.000
40	A	83	SER	0	0.017	-0.002	11.275	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	84	GLY	0	0.034	0.023	13.024	0.020	0.020	0.000	0.000	0.000	0.000
42	A	85	PRO	0	0.003	-0.003	14.722	0.035	0.035	0.000	0.000	0.000	0.000
43	A	86	LYS	1	0.957	0.990	16.786	0.069	0.069	0.000	0.000	0.000	0.000
44	A	87	VAL	0	0.021	0.004	16.653	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	88	LEU	0	-0.085	-0.045	13.051	0.012	0.012	0.000	0.000	0.000	0.000
46	A	89	MET	0	0.001	0.004	16.798	0.046	0.046	0.000	0.000	0.000	0.000
47	A	90	LYS	1	0.885	0.931	18.442	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	91	GLN	0	-0.011	-0.008	20.622	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.028	0.010	17.564	0.011	0.011	0.000	0.000	0.000	0.000
50	A	93	PRO	0	0.035	0.017	18.456	0.005	0.005	0.000	0.000	0.000	0.000
51	A	94	ILE	0	-0.041	-0.025	13.143	0.041	0.041	0.000	0.000	0.000	0.000
52	A	95	TRP	0	-0.007	0.002	17.196	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	96	LEU	0	-0.023	-0.017	14.089	0.062	0.062	0.000	0.000	0.000	0.000
54	A	97	PRO	0	0.024	0.023	17.754	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.023	0.016	18.838	0.027	0.027	0.000	0.000	0.000	0.000
56	A	99	GLY	0	0.011	0.002	20.709	0.013	0.013	0.000	0.000	0.000	0.000
57	A	100	VAL	0	-0.005	-0.010	23.559	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	101	ALA	0	-0.020	-0.010	27.175	0.003	0.003	0.000	0.000	0.000	0.000
59	A	102	ASP	-1	-0.751	-0.837	29.162	0.104	0.104	0.000	0.000	0.000	0.000
60	A	103	GLN	0	-0.010	-0.020	32.202	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.769	0.879	34.422	-0.106	-0.106	0.000	0.000	0.000	0.000
62	A	105	THR	0	-0.020	0.004	31.168	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	106	TYR	0	-0.040	-0.048	29.009	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	107	SER	0	0.063	0.047	32.538	0.004	0.004	0.000	0.000	0.000	0.000
65	A	108	PHE	0	0.061	0.010	30.919	0.004	0.004	0.000	0.000	0.000	0.000
66	A	109	ASP	-1	-0.810	-0.898	31.789	0.063	0.063	0.000	0.000	0.000	0.000
67	A	110	SER	0	-0.033	-0.025	31.660	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	111	THR	0	-0.019	0.000	26.701	0.003	0.003	0.000	0.000	0.000	0.000
69	A	112	THR	0	0.014	-0.001	27.273	0.007	0.007	0.000	0.000	0.000	0.000
70	A	113	ALA	0	-0.008	0.000	28.084	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.010	-0.001	25.677	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	115	ILE	0	-0.004	0.001	22.694	0.001	0.001	0.000	0.000	0.000	0.000
73	A	116	MET	0	0.038	0.021	23.595	0.001	0.001	0.000	0.000	0.000	0.000
74	A	117	LEU	0	-0.052	-0.006	26.000	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	118	ALA	0	-0.006	-0.007	21.474	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	119	SER	0	-0.034	-0.013	19.556	0.005	0.005	0.000	0.000	0.000	0.000
77	A	120	TYR	0	-0.004	-0.016	16.233	0.015	0.015	0.000	0.000	0.000	0.000
78	A	121	THR	0	-0.014	0.006	12.101	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	122	ILE	0	0.027	0.011	10.666	0.085	0.085	0.000	0.000	0.000	0.000
80	A	123	THR	0	0.014	-0.003	4.677	-0.231	-0.218	-0.001	-0.002	-0.009	0.000
81	A	124	HIS	1	0.851	0.947	5.673	-1.365	-1.365	0.000	0.000	0.000	0.000
82	A	125	PHE	0	-0.022	-0.017	1.948	-1.572	-3.750	12.462	-6.869	-3.415	0.000
83	A	126	GLY	0	0.039	0.018	2.708	3.386	-1.255	2.009	3.956	-1.324	0.001
84	A	127	LYS	1	0.930	0.972	3.959	-4.843	-4.465	0.027	-0.017	-0.388	0.001
85	A	128	ALA	0	0.026	0.012	4.766	-0.520	-0.520	-0.001	-0.006	0.008	0.000
86	A	129	THR	0	-0.007	-0.008	7.983	-0.209	-0.209	0.000	0.000	0.000	0.000
87	A	130	ASN	0	-0.017	-0.006	8.447	0.198	0.198	0.000	0.000	0.000	0.000
88	A	131	PRO	0	0.013	0.026	6.559	0.352	0.352	0.000	0.000	0.000	0.000
89	A	132	LEU	0	-0.016	-0.008	5.770	-0.859	-0.859	0.000	0.000	0.000	0.000
90	A	133	VAL	0	-0.001	-0.002	6.364	0.570	0.570	0.000	0.000	0.000	0.000
91	A	134	ARG	1	0.881	0.932	7.495	-0.677	-0.677	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.043	0.032	9.021	-0.132	-0.132	0.000	0.000	0.000	0.000
93	A	136	ASN	0	0.003	-0.005	10.062	0.083	0.083	0.000	0.000	0.000	0.000
94	A	137	ARG	1	0.900	0.954	13.117	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	138	LEU	0	-0.051	-0.029	14.789	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	139	GLY	0	0.007	0.005	17.975	0.005	0.005	0.000	0.000	0.000	0.000
97	A	140	PRO	0	-0.009	-0.017	20.058	0.012	0.012	0.000	0.000	0.000	0.000
98	A	141	GLY	0	0.039	0.039	21.465	0.008	0.008	0.000	0.000	0.000	0.000
99	A	142	ILE	0	-0.056	-0.043	21.977	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	143	PRO	0	0.033	0.010	24.870	0.015	0.015	0.000	0.000	0.000	0.000
101	A	144	ASP	-1	-0.850	-0.921	26.041	0.102	0.102	0.000	0.000	0.000	0.000
102	A	145	HIS	0	-0.004	0.006	24.336	0.012	0.012	0.000	0.000	0.000	0.000
103	A	146	PRO	0	0.051	0.023	24.644	0.016	0.016	0.000	0.000	0.000	0.000
104	A	147	LEU	0	-0.012	0.012	22.185	0.021	0.021	0.000	0.000	0.000	0.000
105	A	148	ARG	1	0.883	0.859	16.967	-0.358	-0.358	0.000	0.000	0.000	0.000
106	A	149	LEU	0	-0.022	0.012	15.505	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	150	LEU	0	-0.001	-0.008	18.179	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	151	ARG	1	0.778	0.916	21.163	-0.211	-0.211	0.000	0.000	0.000	0.000
109	A	152	ILE	0	-0.034	-0.029	15.859	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	153	GLY	0	0.048	0.035	16.763	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.113	-0.073	11.684	0.087	0.087	0.000	0.000	0.000	0.000
112	A	155	GLN	0	0.036	0.020	12.782	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	156	ALA	0	-0.006	-0.003	9.451	0.058	0.058	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.051	0.030	10.843	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.046	0.026	10.535	0.286	0.286	0.000	0.000	0.000	0.000
116	A	159	GLN	0	0.054	0.008	9.368	0.177	0.177	0.000	0.000	0.000	0.000
117	A	160	GLU	-1	-0.849	-0.915	11.439	0.490	0.490	0.000	0.000	0.000	0.000
118	A	161	PHE	0	0.027	0.008	14.476	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.036	-0.019	12.895	-0.077	-0.077	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.024	-0.008	11.612	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	164	PRO	0	0.005	0.007	15.553	0.010	0.010	0.000	0.000	0.000	0.000
122	A	165	PRO	0	0.009	0.018	17.049	0.044	0.044	0.000	0.000	0.000	0.000
123	A	166	VAL	0	-0.018	-0.014	17.310	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	167	GLN	0	-0.023	-0.020	16.196	0.076	0.076	0.000	0.000	0.000	0.000
125	A	168	LEU	0	0.019	0.011	12.489	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	169	PRO	0	-0.004	0.007	10.724	0.040	0.040	0.000	0.000	0.000	0.000
127	A	170	GLN	0	0.033	0.014	6.097	0.066	0.066	0.000	0.000	0.000	0.000
128	A	171	TYR	0	-0.023	-0.011	2.112	0.842	1.281	0.936	-0.464	-0.911	0.000
129	A	172	PHE	0	-0.035	-0.021	6.697	0.046	0.046	0.000	0.000	0.000	0.000
130	A	173	THR	0	0.037	0.020	7.607	0.042	0.042	0.000	0.000	0.000	0.000
131	A	174	PHE	0	-0.014	-0.017	8.877	0.168	0.168	0.000	0.000	0.000	0.000
132	A	175	ASP	-1	-0.824	-0.888	12.194	-0.143	-0.143	0.000	0.000	0.000	0.000
133	A	176	LEU	0	-0.037	-0.017	15.288	0.052	0.052	0.000	0.000	0.000	0.000
134	A	177	THR	0	0.018	0.006	16.910	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	178	ALA	0	0.005	-0.002	20.191	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	179	LEU	0	-0.002	-0.002	18.248	0.021	0.021	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.864	0.953	21.430	-0.136	-0.136	0.000	0.000	0.000	0.000
138	A	181	LEU	0	0.002	0.009	23.146	0.022	0.022	0.000	0.000	0.000	0.000
139	A	182	ILE	0	-0.009	-0.006	24.680	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	183	THR	0	0.015	-0.004	26.308	0.015	0.015	0.000	0.000	0.000	0.000
141	A	184	GLN	0	0.007	0.016	29.000	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	185	PRO	0	0.052	0.038	31.503	0.006	0.006	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.026	-0.010	30.266	0.005	0.005	0.000	0.000	0.000	0.000
144	A	187	PRO	0	0.020	0.005	34.596	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	188	ALA	0	0.045	0.032	37.594	0.002	0.002	0.000	0.000	0.000	0.000
146	A	189	ALA	0	-0.031	0.000	40.050	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	190	THR	0	-0.018	-0.026	33.584	0.007	0.007	0.000	0.000	0.000	0.000
148	A	191	TRP	0	0.000	-0.006	35.438	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	192	THR	0	-0.018	-0.054	31.826	0.007	0.007	0.000	0.000	0.000	0.000
150	A	193	ASP	-1	-0.733	-0.844	32.216	0.120	0.120	0.000	0.000	0.000	0.000
151	A	194	ASP	-1	-0.825	-0.880	34.755	0.085	0.085	0.000	0.000	0.000	0.000
152	A	195	THR	0	-0.044	-0.036	35.659	0.000	0.000	0.000	0.000	0.000	0.000
153	A	196	PRO	0	0.002	0.022	34.678	0.001	0.001	0.000	0.000	0.000	0.000
154	A	197	THR	0	0.030	-0.003	29.622	0.004	0.004	0.000	0.000	0.000	0.000
155	A	198	GLY	0	-0.015	-0.011	31.286	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.056	-0.050	27.457	0.008	0.008	0.000	0.000	0.000	0.000
157	A	200	ASN	0	-0.105	-0.056	28.801	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	201	GLY	0	0.057	0.010	30.180	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	ALA	0	-0.049	-0.012	30.056	0.007	0.007	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.004	0.006	30.711	0.008	0.008	0.000	0.000	0.000	0.000
161	A	204	ARG	1	0.803	0.862	30.066	-0.145	-0.145	0.000	0.000	0.000	0.000
162	A	205	PRO	0	0.020	0.026	30.722	0.011	0.011	0.000	0.000	0.000	0.000
163	A	206	GLY	0	0.011	0.002	29.363	0.001	0.001	0.000	0.000	0.000	0.000
164	A	207	ILE	0	-0.008	-0.001	29.736	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	208	SER	0	-0.017	-0.001	26.288	0.021	0.021	0.000	0.000	0.000	0.000
166	A	209	PHE	0	0.039	0.013	25.144	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	210	HIS	0	0.101	0.037	22.459	0.016	0.016	0.000	0.000	0.000	0.000
168	A	211	PRO	0	0.006	0.010	22.924	0.016	0.016	0.000	0.000	0.000	0.000
169	A	212	LYS	1	0.779	0.873	17.826	-0.503	-0.503	0.000	0.000	0.000	0.000
170	A	213	LEU	0	-0.053	-0.012	19.004	0.061	0.061	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.832	0.914	16.557	-0.537	-0.537	0.000	0.000	0.000	0.000
172	A	215	PRO	0	0.012	0.002	21.807	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	216	ILE	0	0.008	0.006	25.020	0.008	0.008	0.000	0.000	0.000	0.000
174	A	217	LEU	0	-0.018	-0.015	26.657	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	218	LEU	0	0.014	0.012	29.404	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	219	PRO	0	0.000	0.010	33.075	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.042	-0.042	34.617	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	221	LYS	1	0.869	0.946	36.361	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	222	SER	0	-0.024	-0.046	39.090	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	223	GLY	0	0.071	0.034	41.749	0.001	0.001	0.000	0.000	0.000	0.000
181	A	224	LYS	1	0.845	0.908	45.260	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	225	LYS	1	0.866	0.940	44.178	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	226	GLY	0	0.105	0.044	40.221	0.002	0.002	0.000	0.000	0.000	0.000
184	A	227	ASN	0	-0.035	-0.004	38.051	0.000	0.000	0.000	0.000	0.000	0.000
185	A	228	SER	0	0.091	0.038	35.225	0.002	0.002	0.000	0.000	0.000	0.000
186	A	229	ALA	0	-0.015	0.013	37.031	0.003	0.003	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.781	-0.878	40.502	0.069	0.069	0.000	0.000	0.000	0.000
188	A	231	LEU	0	0.007	0.018	34.588	0.000	0.000	0.000	0.000	0.000	0.000
189	A	232	THR	0	-0.010	-0.017	35.793	0.004	0.004	0.000	0.000	0.000	0.000
190	A	233	SER	0	-0.013	0.002	38.701	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	234	PRO	0	0.056	0.016	41.999	0.003	0.003	0.000	0.000	0.000	0.000
192	A	235	GLU	-1	-0.869	-0.934	44.006	0.073	0.073	0.000	0.000	0.000	0.000
193	A	236	LYS	1	0.791	0.908	40.174	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	237	ILE	0	-0.004	-0.003	38.277	0.004	0.004	0.000	0.000	0.000	0.000
195	A	238	GLN	0	0.000	0.002	40.425	0.004	0.004	0.000	0.000	0.000	0.000
196	A	239	ALA	0	-0.002	0.000	42.761	0.001	0.001	0.000	0.000	0.000	0.000
197	A	240	ILE	0	0.004	0.006	36.416	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	MET	0	0.007	-0.006	37.881	0.006	0.006	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.044	-0.010	40.354	0.001	0.001	0.000	0.000	0.000	0.000
200	A	243	SER	0	0.003	-0.020	41.254	0.001	0.001	0.000	0.000	0.000	0.000
201	A	244	LEU	0	-0.028	0.004	35.016	0.002	0.002	0.000	0.000	0.000	0.000
202	A	245	GLN	0	-0.051	-0.027	38.677	0.004	0.004	0.000	0.000	0.000	0.000
203	A	246	ASP	-1	-0.920	-0.970	41.013	0.091	0.091	0.000	0.000	0.000	0.000
204	A	247	PHE	0	-0.070	-0.037	34.947	0.001	0.001	0.000	0.000	0.000	0.000
205	A	248	LYS	1	0.836	0.916	37.532	-0.105	-0.105	0.000	0.000	0.000	0.000
206	A	249	ILE	0	-0.024	0.000	30.687	0.001	0.001	0.000	0.000	0.000	0.000
207	A	250	VAL	0	-0.020	-0.010	34.265	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	251	PRO	0	0.003	-0.025	32.850	0.009	0.009	0.000	0.000	0.000	0.000
209	A	252	ILE	0	-0.026	0.003	31.968	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	253	ASP	-1	-0.761	-0.879	31.148	0.127	0.127	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.010	-0.008	30.300	0.012	0.012	0.000	0.000	0.000	0.000
212	A	255	THR	0	-0.079	-0.035	29.479	0.009	0.009	0.000	0.000	0.000	0.000
213	A	256	LYS	1	0.838	0.908	27.057	-0.123	-0.123	0.000	0.000	0.000	0.000
214	A	257	ASN	0	-0.068	-0.036	23.637	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	258	ILE	0	-0.008	0.003	26.013	0.017	0.017	0.000	0.000	0.000	0.000
216	A	259	MET	0	0.038	0.022	28.337	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	260	GLY	0	0.039	-0.002	30.214	0.002	0.002	0.000	0.000	0.000	0.000
218	A	261	ILE	0	0.000	0.006	29.594	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	262	GLU	-1	-0.809	-0.904	33.638	0.104	0.104	0.000	0.000	0.000	0.000
220	A	263	VAL	0	-0.003	-0.007	36.243	0.002	0.002	0.000	0.000	0.000	0.000
221	A	264	PRO	0	0.058	0.036	39.009	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	265	GLU	-1	-0.869	-0.952	42.425	0.075	0.075	0.000	0.000	0.000	0.000
223	A	266	THR	0	-0.025	-0.020	44.462	0.000	0.000	0.000	0.000	0.000	0.000
224	A	267	LEU	0	0.014	0.023	38.350	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	268	VAL	0	0.040	0.022	39.663	0.000	0.000	0.000	0.000	0.000	0.000
226	A	269	LEU	0	-0.020	-0.010	41.644	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	270	LYS	1	0.916	0.963	43.324	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.011	0.001	37.173	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.071	-0.042	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	273	GLY	0	-0.002	0.010	41.420	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	281	GLY	0	0.003	-0.014	43.652	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	282	GLN	0	-0.043	-0.027	40.175	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	283	PRO	0	0.001	0.013	39.742	0.004	0.004	0.000	0.000	0.000	0.000
234	A	284	ILE	0	0.016	0.017	34.469	0.004	0.004	0.000	0.000	0.000	0.000
235	A	285	ILE	0	0.010	0.016	30.399	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	286	PRO	0	0.011	0.014	29.737	0.007	0.007	0.000	0.000	0.000	0.000
237	A	287	VAL	0	0.012	0.000	25.453	0.010	0.010	0.000	0.000	0.000	0.000
238	A	288	LEU	0	-0.036	-0.007	23.411	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	289	LEU	0	0.020	0.001	22.225	0.030	0.030	0.000	0.000	0.000	0.000
240	A	290	PRO	0	-0.004	-0.010	17.796	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.957	0.979	19.568	-0.278	-0.278	0.000	0.000	0.000	0.000
242	A	292	TYR	0	-0.048	-0.032	18.207	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	293	ILE	0	0.037	0.027	20.062	0.038	0.038	0.000	0.000	0.000	0.000
244	A	294	GLY	0	-0.023	-0.010	21.818	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	295	LEU	0	-0.054	-0.027	25.041	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.780	-0.924	26.474	0.255	0.255	0.000	0.000	0.000	0.000
247	A	297	PRO	0	-0.062	-0.013	29.072	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	298	VAL	0	0.034	-0.015	29.470	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	299	ALA	0	-0.015	0.042	31.691	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	300	PRO	0	0.021	-0.011	34.940	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	301	GLY	0	-0.101	-0.036	32.269	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	302	ASP	-1	-0.898	-0.952	31.987	0.149	0.149	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.028	0.000	31.717	0.015	0.015	0.000	0.000	0.000	0.000
254	A	304	THR	0	-0.002	-0.007	30.300	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	305	MET	0	-0.012	0.003	31.398	0.006	0.006	0.000	0.000	0.000	0.000
256	A	306	VAL	0	-0.033	-0.016	27.317	0.001	0.001	0.000	0.000	0.000	0.000
257	A	307	ILE	0	0.007	0.002	30.558	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	308	THR	0	-0.038	-0.029	26.485	0.008	0.008	0.000	0.000	0.000	0.000
259	A	309	GLN	0	-0.023	-0.034	26.798	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	310	ASP	-1	-0.741	-0.817	25.475	0.146	0.146	0.000	0.000	0.000	0.000
261	A	311	CYS	0	-0.044	-0.016	23.872	0.026	0.026	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.852	-0.913	23.060	0.172	0.172	0.000	0.000	0.000	0.000
263	A	313	THR	0	-0.032	-0.034	24.174	0.019	0.019	0.000	0.000	0.000	0.000
264	A	314	CYM	-1	-0.819	-0.824	21.281	0.317	0.317	0.000	0.000	0.000	0.000
265	A	315	HIS	0	-0.008	-0.006	23.884	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	316	SER	0	0.015	-0.010	19.569	0.006	0.006	0.000	0.000	0.000	0.000
267	A	317	PRO	0	0.099	0.059	19.742	0.046	0.046	0.000	0.000	0.000	0.000
268	A	318	ALA	0	0.029	0.018	17.363	0.027	0.027	0.000	0.000	0.000	0.000
269	A	319	SER	0	-0.036	-0.036	15.456	0.098	0.098	0.000	0.000	0.000	0.000
270	A	320	LEU	0	-0.083	-0.037	10.400	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	321	PRO	0	0.007	0.014	13.058	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLY)