FMO DATABASE

FMODB ID: Q12RY

Calculation Name: 4A8J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8J

Chain ID: A

ChEMBL ID:

UniProt ID: Q02884

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	OptH
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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3998467.883499
FMO2-HF: Nuclear repulsion	3889264.996325
FMO2-HF: Total energy	-109202.887175
FMO2-MP2: Total energy	-109523.22098

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:67:GLY)

Summations of interaction energy for fragment #1(A:67: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.
-2.151	1.167	0.501	-1.749	-2.067	-0.001

Interaction energy analysis for fragmet #1(A:67:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.001

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	69	ASP	-1	-0.820	-0.913	3.797	0.199	1.453	-0.015	-0.625	-0.613	0.002
4	A	70	SER	0	0.001	-0.010	6.959	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	71	SER	0	-0.115	-0.049	8.114	0.031	0.031	0.000	0.000	0.000	0.000
6	A	72	HIS	0	-0.005	0.037	8.183	0.112	0.112	0.000	0.000	0.000	0.000
7	A	73	VAL	0	0.011	-0.012	10.352	0.047	0.047	0.000	0.000	0.000	0.000
8	A	74	GLY	0	-0.018	-0.027	12.241	0.047	0.047	0.000	0.000	0.000	0.000
9	A	75	VAL	0	-0.029	-0.001	8.168	0.017	0.017	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.898	0.964	11.473	0.138	0.138	0.000	0.000	0.000	0.000
11	A	77	PRO	0	0.021	0.004	13.259	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	78	SER	0	-0.010	-0.004	14.440	0.004	0.004	0.000	0.000	0.000	0.000
13	A	79	PRO	0	-0.035	-0.032	16.822	0.013	0.013	0.000	0.000	0.000	0.000
14	A	80	ALA	0	-0.006	0.019	19.784	0.008	0.008	0.000	0.000	0.000	0.000
15	A	81	THR	0	-0.026	-0.056	16.368	0.005	0.005	0.000	0.000	0.000	0.000
16	A	82	SER	0	-0.009	0.000	15.683	0.013	0.013	0.000	0.000	0.000	0.000
17	A	83	GLN	0	0.007	0.042	12.200	0.012	0.012	0.000	0.000	0.000	0.000
18	A	84	PRO	0	0.049	0.018	7.940	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	85	THR	0	-0.017	0.007	10.572	0.004	0.004	0.000	0.000	0.000	0.000
20	A	86	THR	0	-0.020	-0.022	11.650	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	87	SER	0	-0.007	-0.017	13.692	0.031	0.031	0.000	0.000	0.000	0.000
22	A	88	THR	0	-0.018	-0.037	16.634	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	89	GLY	0	0.006	-0.003	19.073	0.001	0.001	0.000	0.000	0.000	0.000
24	A	90	SER	0	-0.027	-0.005	21.044	0.012	0.012	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.030	0.007	23.098	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	92	ASP	-1	-0.765	-0.886	24.516	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	93	LEU	0	0.010	0.004	22.496	0.004	0.004	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.744	-0.842	20.127	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	95	SER	0	-0.065	-0.044	21.985	0.004	0.004	0.000	0.000	0.000	0.000
30	A	96	ILE	0	0.034	0.026	24.731	0.004	0.004	0.000	0.000	0.000	0.000
31	A	97	LEU	0	-0.051	-0.034	19.564	0.004	0.004	0.000	0.000	0.000	0.000
32	A	98	GLY	0	-0.003	-0.001	22.163	0.003	0.003	0.000	0.000	0.000	0.000
33	A	99	HIS	0	-0.010	-0.006	17.672	0.005	0.005	0.000	0.000	0.000	0.000
34	A	100	MET	0	-0.029	-0.013	18.464	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	101	GLY	0	0.018	0.024	17.468	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	102	LEU	0	-0.006	-0.005	15.004	0.017	0.017	0.000	0.000	0.000	0.000
37	A	103	PRO	0	-0.012	-0.009	13.605	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	104	LEU	0	0.002	-0.017	7.064	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	105	GLY	0	0.048	0.028	10.177	0.047	0.047	0.000	0.000	0.000	0.000
40	A	106	ASN	0	-0.112	-0.048	11.016	0.039	0.039	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.019	-0.023	14.533	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	108	VAL	0	-0.019	-0.008	17.243	0.010	0.010	0.000	0.000	0.000	0.000
43	A	109	LEU	0	-0.038	-0.010	20.486	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	110	VAL	0	-0.005	-0.010	23.787	0.005	0.005	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.744	-0.856	26.391	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.728	-0.824	29.801	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	113	GLN	0	-0.002	-0.007	32.903	0.002	0.002	0.000	0.000	0.000	0.000
48	A	114	SER	0	-0.025	-0.027	36.540	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	115	THR	0	-0.027	-0.029	37.873	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.043	-0.018	36.236	0.000	0.000	0.000	0.000	0.000	0.000
51	A	117	GLU	-1	-0.907	-0.962	32.678	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	118	PHE	0	-0.011	-0.016	32.506	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	119	HIS	0	0.010	-0.003	28.144	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	120	SER	0	-0.041	-0.032	27.426	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	121	ILE	0	-0.041	-0.019	27.410	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.029	0.015	24.694	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	123	GLY	0	0.053	0.028	22.879	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	124	LYS	1	0.891	0.945	22.398	0.068	0.068	0.000	0.000	0.000	0.000
59	A	125	LEU	0	-0.004	0.004	22.909	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	126	PHE	0	0.026	0.024	15.492	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.003	-0.008	18.083	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	128	ALA	0	0.007	-0.006	18.841	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	129	GLN	0	0.037	-0.005	17.073	0.011	0.011	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.012	-0.001	15.222	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	131	ILE	0	-0.014	-0.003	15.814	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	132	VAL	0	-0.013	-0.015	18.203	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	133	HIS	0	-0.061	-0.026	14.042	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	134	ASN	0	-0.008	-0.003	14.053	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.724	0.839	15.367	0.159	0.159	0.000	0.000	0.000	0.000
70	A	136	ILE	0	-0.064	0.001	16.718	0.036	0.036	0.000	0.000	0.000	0.000
71	A	145	ARG	1	0.906	0.946	15.947	0.130	0.130	0.000	0.000	0.000	0.000
72	A	146	ASN	0	0.040	0.001	9.487	0.044	0.044	0.000	0.000	0.000	0.000
73	A	147	GLY	0	0.095	0.041	11.652	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.917	-0.927	9.506	-0.472	-0.472	0.000	0.000	0.000	0.000
75	A	149	THR	0	-0.065	-0.043	9.666	-0.185	-0.185	0.000	0.000	0.000	0.000
76	A	150	HIS	0	-0.069	0.006	11.408	0.079	0.079	0.000	0.000	0.000	0.000
77	A	151	VAL	0	-0.003	-0.005	12.940	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	152	ILE	0	0.005	0.005	13.479	0.017	0.017	0.000	0.000	0.000	0.000
79	A	153	VAL	0	0.003	0.005	16.987	0.007	0.007	0.000	0.000	0.000	0.000
80	A	154	LEU	0	-0.028	-0.003	20.549	0.007	0.007	0.000	0.000	0.000	0.000
81	A	155	SER	0	0.051	0.001	22.441	0.008	0.008	0.000	0.000	0.000	0.000
82	A	156	LEU	0	0.015	-0.011	25.973	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	157	ASN	0	0.001	-0.002	28.528	0.005	0.005	0.000	0.000	0.000	0.000
84	A	158	GLN	0	0.039	0.005	27.049	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	159	MET	0	-0.003	0.001	28.058	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	160	PHE	0	0.040	0.029	22.142	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	161	ALA	0	0.020	-0.002	24.418	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	162	LYS	1	0.900	0.943	25.626	0.087	0.087	0.000	0.000	0.000	0.000
89	A	163	GLU	-1	-0.934	-0.974	28.372	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.046	-0.005	22.184	0.001	0.001	0.000	0.000	0.000	0.000
91	A	165	PRO	0	0.016	0.016	25.360	0.004	0.004	0.000	0.000	0.000	0.000
92	A	166	GLY	0	0.034	0.022	25.827	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	167	ILE	0	-0.012	-0.009	23.533	0.002	0.002	0.000	0.000	0.000	0.000
94	A	168	TYR	0	-0.021	-0.008	27.299	0.009	0.009	0.000	0.000	0.000	0.000
95	A	234	TYR	0	0.038	0.003	16.091	0.003	0.003	0.000	0.000	0.000	0.000
96	A	235	LYS	1	0.928	0.965	19.072	0.085	0.085	0.000	0.000	0.000	0.000
97	A	236	ASP	-1	-0.794	-0.919	18.710	-0.133	-0.133	0.000	0.000	0.000	0.000
98	A	237	TYR	0	0.017	0.015	14.538	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	238	ASN	0	-0.033	-0.030	17.724	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	239	HIS	0	-0.046	0.004	19.447	0.009	0.009	0.000	0.000	0.000	0.000
101	A	240	GLN	0	0.041	0.018	23.250	0.006	0.006	0.000	0.000	0.000	0.000
102	A	241	PHE	0	0.006	-0.002	21.397	0.002	0.002	0.000	0.000	0.000	0.000
103	A	242	ASP	-1	-0.804	-0.891	27.116	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	243	ILE	0	0.028	0.006	29.398	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	244	THR	0	-0.124	-0.080	31.126	0.002	0.002	0.000	0.000	0.000	0.000
106	A	245	THR	0	-0.022	-0.004	30.702	0.000	0.000	0.000	0.000	0.000	0.000
107	A	246	ARG	1	0.902	0.942	29.359	0.072	0.072	0.000	0.000	0.000	0.000
108	A	247	LEU	0	-0.010	0.007	22.749	0.002	0.002	0.000	0.000	0.000	0.000
109	A	248	MET	0	-0.035	0.010	26.941	0.007	0.007	0.000	0.000	0.000	0.000
110	A	249	PRO	0	0.018	0.005	25.649	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	250	ALA	0	0.046	0.005	25.790	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	251	PRO	0	-0.005	-0.004	21.585	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	252	ILE	0	0.007	0.007	20.738	0.013	0.013	0.000	0.000	0.000	0.000
114	A	253	ALA	0	0.020	-0.003	21.063	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	254	SER	0	-0.015	-0.002	17.447	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	255	GLU	-1	-0.778	-0.870	16.544	-0.211	-0.211	0.000	0.000	0.000	0.000
117	A	256	LEU	0	-0.024	-0.006	16.859	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	257	THR	0	-0.001	-0.018	17.225	0.022	0.022	0.000	0.000	0.000	0.000
119	A	258	PHE	0	-0.053	-0.023	19.555	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	259	ILE	0	0.004	0.000	18.554	0.002	0.002	0.000	0.000	0.000	0.000
121	A	260	ALA	0	0.026	0.009	22.815	0.002	0.002	0.000	0.000	0.000	0.000
122	A	261	PRO	0	0.026	0.005	26.122	0.000	0.000	0.000	0.000	0.000	0.000
123	A	262	THR	0	0.012	-0.001	26.969	0.003	0.003	0.000	0.000	0.000	0.000
124	A	263	GLN	0	-0.073	-0.022	24.568	0.007	0.007	0.000	0.000	0.000	0.000
125	A	264	PRO	0	0.066	0.021	28.032	0.000	0.000	0.000	0.000	0.000	0.000
126	A	265	VAL	0	0.099	0.052	24.308	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	266	SER	0	-0.001	-0.003	23.757	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	267	THR	0	-0.004	-0.001	22.848	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	268	ILE	0	0.026	0.024	21.149	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	269	LEU	0	0.001	0.000	18.995	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	270	SER	0	-0.030	-0.001	17.924	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	271	GLN	0	0.027	0.001	17.920	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	272	ILE	0	0.030	0.022	14.591	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	273	GLU	-1	-0.797	-0.892	12.920	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	274	GLN	0	-0.045	-0.034	13.023	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	275	THR	0	-0.017	-0.007	13.658	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	276	ILE	0	0.030	0.016	8.511	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	277	LYS	1	0.897	0.950	9.068	0.041	0.041	0.000	0.000	0.000	0.000
139	A	278	ARG	1	0.962	0.982	9.451	0.155	0.155	0.000	0.000	0.000	0.000
140	A	279	ASN	0	-0.064	-0.027	9.873	0.035	0.035	0.000	0.000	0.000	0.000
141	A	280	ASP	-1	-0.861	-0.950	5.547	-0.677	-0.677	0.000	0.000	0.000	0.000
142	A	281	LYS	1	0.936	0.979	3.921	-1.249	-0.951	0.001	-0.087	-0.211	0.000
143	A	282	LYS	1	0.910	0.980	5.038	0.510	0.513	-0.001	-0.006	0.005	0.000
144	A	283	LEU	0	0.041	0.016	6.408	-0.117	-0.117	0.000	0.000	0.000	0.000
145	A	284	ILE	0	-0.066	-0.041	7.883	0.139	0.139	0.000	0.000	0.000	0.000
146	A	285	ARG	1	0.846	0.929	10.130	0.325	0.325	0.000	0.000	0.000	0.000
147	A	286	ILE	0	0.016	0.007	13.187	0.015	0.015	0.000	0.000	0.000	0.000
148	A	287	VAL	0	-0.009	-0.014	15.757	0.012	0.012	0.000	0.000	0.000	0.000
149	A	288	ILE	0	-0.008	-0.016	19.347	0.003	0.003	0.000	0.000	0.000	0.000
150	A	289	PRO	0	-0.012	0.005	22.412	0.006	0.006	0.000	0.000	0.000	0.000
151	A	290	SER	0	-0.002	-0.004	25.498	0.002	0.002	0.000	0.000	0.000	0.000
152	A	291	LEU	0	0.009	0.004	24.767	0.002	0.002	0.000	0.000	0.000	0.000
153	A	292	LEU	0	-0.030	-0.029	27.546	0.004	0.004	0.000	0.000	0.000	0.000
154	A	293	HIS	0	0.098	0.062	30.728	0.004	0.004	0.000	0.000	0.000	0.000
155	A	294	PRO	0	0.048	0.011	32.926	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	295	ALA	0	-0.034	-0.004	35.663	0.002	0.002	0.000	0.000	0.000	0.000
157	A	296	MET	0	-0.071	-0.013	29.492	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	297	TYR	0	-0.017	-0.014	25.742	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	298	PRO	0	0.043	0.024	31.924	0.003	0.003	0.000	0.000	0.000	0.000
160	A	299	PRO	0	0.082	0.012	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	300	LYS	1	0.969	0.997	33.469	0.040	0.040	0.000	0.000	0.000	0.000
162	A	301	MET	0	-0.037	-0.008	28.304	0.000	0.000	0.000	0.000	0.000	0.000
163	A	302	PHE	0	-0.018	-0.021	31.357	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	303	GLU	-1	-0.901	-0.938	33.790	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	304	SER	0	0.030	-0.001	31.888	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	305	SER	0	0.009	-0.002	30.123	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	306	GLU	-1	-0.974	-0.975	29.012	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	307	ILE	0	0.056	0.024	26.586	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	308	ILE	0	-0.009	-0.011	26.162	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	309	GLY	0	0.045	0.033	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	310	LEU	0	-0.022	-0.010	22.031	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	311	MET	0	-0.013	-0.015	21.552	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	312	HIS	0	0.019	0.019	20.755	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	313	GLY	0	0.021	0.009	19.603	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	314	VAL	0	-0.008	-0.031	16.617	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	315	ARG	1	0.919	0.978	15.839	0.048	0.048	0.000	0.000	0.000	0.000
177	A	316	SER	0	-0.045	-0.026	15.438	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	317	LEU	0	-0.007	-0.010	12.839	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	318	VAL	0	-0.027	-0.006	11.239	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	319	LYS	1	0.823	0.890	10.871	0.079	0.079	0.000	0.000	0.000	0.000
181	A	320	LYS	1	0.862	0.951	10.447	0.141	0.141	0.000	0.000	0.000	0.000
182	A	321	TYR	0	-0.083	-0.058	6.591	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	322	TYR	0	0.059	0.021	7.074	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	323	GLU	-1	-0.952	-0.979	3.380	-0.919	0.289	0.107	-0.673	-0.642	-0.004
185	A	324	ARG	1	0.813	0.909	2.770	0.229	0.784	0.409	-0.358	-0.606	0.001
186	A	325	VAL	0	-0.008	0.015	5.402	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	326	VAL	0	-0.012	0.018	9.028	0.056	0.056	0.000	0.000	0.000	0.000
188	A	327	LEU	0	-0.021	-0.013	12.471	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	328	PHE	0	0.039	0.031	15.927	0.014	0.014	0.000	0.000	0.000	0.000
190	A	329	ALA	0	-0.003	-0.006	19.258	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	330	SER	0	-0.008	0.001	22.487	0.002	0.002	0.000	0.000	0.000	0.000
192	A	331	ILE	0	0.000	-0.003	26.109	0.000	0.000	0.000	0.000	0.000	0.000
193	A	332	SER	0	0.059	0.036	29.376	0.000	0.000	0.000	0.000	0.000	0.000
194	A	333	ILE	0	-0.027	-0.035	31.900	0.001	0.001	0.000	0.000	0.000	0.000
195	A	334	ASP	-1	-0.803	-0.883	34.281	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	335	ILE	0	-0.056	-0.021	35.820	0.002	0.002	0.000	0.000	0.000	0.000
197	A	336	ILE	0	-0.042	-0.004	32.656	0.000	0.000	0.000	0.000	0.000	0.000
198	A	337	THR	0	-0.013	-0.004	35.822	0.002	0.002	0.000	0.000	0.000	0.000
199	A	338	PRO	0	0.111	0.024	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	339	PRO	0	0.023	0.010	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	340	LEU	0	0.021	0.023	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	341	LEU	0	0.042	0.020	30.652	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	342	VAL	0	-0.037	-0.024	30.523	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	343	LEU	0	-0.011	-0.009	29.330	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	344	LEU	0	0.014	0.004	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	345	ARG	1	0.835	0.879	25.569	0.040	0.040	0.000	0.000	0.000	0.000
207	A	346	ASN	0	-0.057	-0.016	25.335	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	347	MET	0	-0.048	-0.009	22.238	0.000	0.000	0.000	0.000	0.000	0.000
209	A	348	PHE	0	0.027	0.007	20.676	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	349	ASP	-1	-0.756	-0.866	17.211	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	350	SER	0	-0.033	-0.017	20.291	0.004	0.004	0.000	0.000	0.000	0.000
212	A	351	VAL	0	-0.011	-0.013	22.495	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	352	ILE	0	0.001	0.011	25.012	0.004	0.004	0.000	0.000	0.000	0.000
214	A	353	ASN	0	-0.027	-0.011	27.599	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	354	LEU	0	0.004	0.002	29.899	0.001	0.001	0.000	0.000	0.000	0.000
216	A	355	GLU	-1	-0.849	-0.922	32.937	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	356	PRO	0	-0.016	0.002	36.348	0.001	0.001	0.000	0.000	0.000	0.000
218	A	357	PHE	0	0.010	0.008	38.686	0.002	0.002	0.000	0.000	0.000	0.000
219	A	358	ASN	0	0.038	0.022	42.076	0.000	0.000	0.000	0.000	0.000	0.000
220	A	359	GLN	0	0.029	0.005	44.949	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	360	GLU	-1	-0.887	-0.946	48.059	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	361	MET	0	-0.011	0.004	44.642	0.001	0.001	0.000	0.000	0.000	0.000
223	A	362	THR	0	0.023	0.006	44.800	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	363	GLU	-1	-0.908	-0.957	46.587	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	364	PHE	0	-0.078	-0.045	48.445	0.001	0.001	0.000	0.000	0.000	0.000
226	A	365	LEU	0	0.006	0.002	43.735	0.001	0.001	0.000	0.000	0.000	0.000
227	A	366	GLU	-1	-0.941	-0.972	47.626	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	367	ARG	1	0.894	0.955	49.347	0.022	0.022	0.000	0.000	0.000	0.000
229	A	368	VAL	0	-0.044	-0.014	49.548	0.001	0.001	0.000	0.000	0.000	0.000
230	A	369	TYR	0	-0.027	-0.023	45.679	0.001	0.001	0.000	0.000	0.000	0.000
231	A	370	LYS	1	0.992	1.015	49.511	0.020	0.020	0.000	0.000	0.000	0.000
232	A	371	SER	0	-0.030	-0.026	51.853	0.000	0.000	0.000	0.000	0.000	0.000
233	A	372	GLN	0	-0.027	-0.021	47.278	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	373	PRO	0	0.140	0.066	46.155	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	374	GLY	0	-0.034	-0.010	42.726	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	375	LYS	1	0.854	0.909	41.535	0.026	0.026	0.000	0.000	0.000	0.000
237	A	376	ILE	0	0.000	0.026	42.541	0.000	0.000	0.000	0.000	0.000	0.000
238	A	377	GLN	0	0.012	0.006	38.005	0.000	0.000	0.000	0.000	0.000	0.000
239	A	378	HIS	0	0.032	-0.005	37.316	0.000	0.000	0.000	0.000	0.000	0.000
240	A	379	GLY	0	0.064	0.036	37.700	0.000	0.000	0.000	0.000	0.000	0.000
241	A	380	LEU	0	-0.021	0.011	36.570	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	381	VAL	0	-0.038	-0.023	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	382	HIS	0	-0.044	-0.025	32.590	0.002	0.002	0.000	0.000	0.000	0.000
244	A	383	ILE	0	0.030	0.011	27.377	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	384	LEU	0	-0.050	-0.037	28.671	0.005	0.005	0.000	0.000	0.000	0.000
246	A	385	LYS	1	0.861	0.939	23.663	0.054	0.054	0.000	0.000	0.000	0.000
247	A	386	LEU	0	0.017	0.006	23.361	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	387	PRO	0	0.064	0.038	18.020	0.005	0.005	0.000	0.000	0.000	0.000
249	A	388	VAL	0	-0.008	0.024	17.212	0.005	0.005	0.000	0.000	0.000	0.000
250	A	389	PHE	0	-0.033	-0.040	19.870	0.007	0.007	0.000	0.000	0.000	0.000
251	A	390	THR	0	0.029	0.013	23.492	0.003	0.003	0.000	0.000	0.000	0.000
252	A	391	ASP	-1	-0.895	-0.944	20.534	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	392	ARG	1	0.826	0.928	21.219	0.019	0.019	0.000	0.000	0.000	0.000
254	A	393	GLY	0	0.002	0.002	24.324	0.004	0.004	0.000	0.000	0.000	0.000
255	A	394	GLU	-1	-0.876	-0.925	26.447	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	395	MET	0	-0.013	0.007	28.753	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	396	ARG	1	0.886	0.920	26.069	0.033	0.033	0.000	0.000	0.000	0.000
258	A	397	VAL	0	-0.036	-0.017	29.815	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	398	LEU	0	0.003	0.004	32.037	0.002	0.002	0.000	0.000	0.000	0.000
260	A	399	LYS	1	0.924	0.954	33.422	0.029	0.029	0.000	0.000	0.000	0.000
261	A	400	SER	0	0.035	0.003	36.063	0.001	0.001	0.000	0.000	0.000	0.000
262	A	401	GLU	-1	-0.908	-0.944	35.013	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	402	TRP	0	-0.017	-0.002	31.532	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	403	ALA	0	0.014	0.012	34.823	0.000	0.000	0.000	0.000	0.000	0.000
265	A	404	PHE	0	-0.019	0.000	32.711	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	405	LYS	1	0.897	0.953	34.188	0.044	0.044	0.000	0.000	0.000	0.000
267	A	406	ASN	0	0.001	-0.002	33.919	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	407	GLY	0	0.050	0.020	34.662	0.003	0.003	0.000	0.000	0.000	0.000
269	A	408	ARG	1	0.898	0.934	35.955	0.041	0.041	0.000	0.000	0.000	0.000
270	A	409	LYS	1	0.879	0.936	33.438	0.051	0.051	0.000	0.000	0.000	0.000
271	A	410	LYS	1	0.928	0.973	31.157	0.054	0.054	0.000	0.000	0.000	0.000
272	A	411	PHE	0	0.012	0.022	28.931	0.003	0.003	0.000	0.000	0.000	0.000
273	A	412	GLU	-1	-0.925	-0.957	29.897	-0.052	-0.052	0.000	0.000	0.000	0.000
274	A	413	ILE	0	-0.042	-0.033	28.058	0.001	0.001	0.000	0.000	0.000	0.000
275	A	414	GLU	-1	-0.912	-0.957	31.832	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	415	GLN	0	-0.014	-0.008	34.473	0.000	0.000	0.000	0.000	0.000	0.000
277	A	416	TRP	0	-0.048	-0.013	36.589	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:GLY)