FMO DATABASE

FMODB ID: 2L8MR

Calculation Name: 3LRX-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZS3

Base Structure: X-ray

Registration Date: 2025-07-08

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1186886.14582
FMO2-HF: Nuclear repulsion	1134913.896163
FMO2-HF: Total energy	-51972.249657
FMO2-MP2: Total energy	-52123.450204

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:88:GLY)

Summations of interaction energy for fragment #1(A:88: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.
-1.454	-0.119	-0.008	-0.672	-0.655	0.001

Interaction energy analysis for fragmet #1(A:88:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.010

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	90	LEU	0	0.019	-0.013	3.859	-0.656	0.504	-0.008	-0.627	-0.526	0.001
4	A	90	LEU	0	-0.050	0.104	3.954	0.126	0.301	0.000	-0.045	-0.129	0.000
5	A	91	GLY	0	0.039	-0.078	6.356	0.507	0.507	0.000	0.000	0.000	0.000
6	A	92	THR	0	0.080	-0.030	9.995	-0.230	-0.230	0.000	0.000	0.000	0.000
7	A	92	THR	0	-0.109	0.072	13.571	0.056	0.056	0.000	0.000	0.000	0.000
8	A	93	PRO	0	-0.075	-0.083	10.884	0.122	0.122	0.000	0.000	0.000	0.000
9	A	94	VAL	0	0.024	-0.043	12.865	0.082	0.082	0.000	0.000	0.000	0.000
10	A	94	VAL	0	-0.046	0.129	15.882	0.003	0.003	0.000	0.000	0.000	0.000
11	A	95	PRO	0	0.020	-0.091	16.510	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	96	MET	0	0.130	0.019	19.159	0.008	0.008	0.000	0.000	0.000	0.000
13	A	96	MET	0	-0.149	0.106	17.889	0.016	0.016	0.000	0.000	0.000	0.000
14	A	97	GLU	0	0.064	-0.132	20.942	0.021	0.021	0.000	0.000	0.000	0.000
15	A	97	GLU	-1	-0.981	-0.846	22.909	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	98	LYS	0	0.098	-0.081	24.541	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	98	LYS	1	0.828	1.046	27.785	0.205	0.205	0.000	0.000	0.000	0.000
18	A	99	PHE	0	0.055	-0.102	26.996	0.018	0.018	0.000	0.000	0.000	0.000
19	A	99	PHE	0	-0.083	0.082	22.871	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	100	GLY	0	0.027	-0.081	28.308	0.015	0.015	0.000	0.000	0.000	0.000
21	A	101	LYS	0	0.121	-0.009	29.807	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	101	LYS	1	0.786	1.062	31.613	0.174	0.174	0.000	0.000	0.000	0.000
23	A	102	ILE	0	0.058	-0.108	26.628	0.005	0.005	0.000	0.000	0.000	0.000
24	A	102	ILE	0	-0.108	0.083	24.632	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	103	LEU	0	0.143	-0.080	27.829	0.003	0.003	0.000	0.000	0.000	0.000
26	A	103	LEU	0	-0.122	0.102	28.117	0.001	0.001	0.000	0.000	0.000	0.000
27	A	104	ALA	0	0.086	-0.087	23.608	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	104	ALA	0	-0.100	0.087	22.672	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	105	ILE	0	0.090	-0.117	23.983	0.016	0.016	0.000	0.000	0.000	0.000
30	A	105	ILE	0	-0.079	0.094	24.454	0.003	0.003	0.000	0.000	0.000	0.000
31	A	106	GLY	0	0.012	-0.101	21.542	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	107	ALA	0	0.104	0.020	21.908	0.032	0.032	0.000	0.000	0.000	0.000
33	A	107	ALA	0	-0.068	0.093	22.725	0.001	0.001	0.000	0.000	0.000	0.000
34	A	108	TYR	0	0.059	-0.053	21.263	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	108	TYR	0	-0.174	0.022	21.479	0.006	0.006	0.000	0.000	0.000	0.000
36	A	109	THR	0	0.127	-0.071	18.359	0.004	0.004	0.000	0.000	0.000	0.000
37	A	109	THR	0	-0.031	0.066	17.409	0.001	0.001	0.000	0.000	0.000	0.000
38	A	110	GLY	0	0.012	-0.073	17.234	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	111	ILE	0	0.127	-0.024	18.020	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	111	ILE	0	-0.091	0.138	20.872	0.000	0.000	0.000	0.000	0.000	0.000
41	A	112	VAL	0	0.038	-0.102	16.814	0.003	0.003	0.000	0.000	0.000	0.000
42	A	112	VAL	0	-0.090	0.090	15.184	0.003	0.003	0.000	0.000	0.000	0.000
43	A	113	GLU	0	0.105	-0.118	14.477	0.002	0.002	0.000	0.000	0.000	0.000
44	A	113	GLU	-1	-0.880	-0.772	12.963	-1.115	-1.115	0.000	0.000	0.000	0.000
45	A	114	VAL	0	0.030	-0.113	15.266	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	114	VAL	0	-0.066	0.116	19.368	0.002	0.002	0.000	0.000	0.000	0.000
47	A	115	TYR	0	0.070	-0.072	18.323	0.012	0.012	0.000	0.000	0.000	0.000
48	A	115	TYR	0	-0.035	0.104	18.239	0.010	0.010	0.000	0.000	0.000	0.000
49	A	116	PRO	0	-0.016	-0.120	14.481	0.041	0.041	0.000	0.000	0.000	0.000
50	A	117	ILE	0	0.124	0.034	17.064	0.029	0.029	0.000	0.000	0.000	0.000
51	A	117	ILE	0	-0.075	0.101	14.662	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	118	ALA	0	0.113	-0.083	17.905	0.023	0.023	0.000	0.000	0.000	0.000
53	A	118	ALA	0	-0.052	0.090	21.970	0.006	0.006	0.000	0.000	0.000	0.000
54	A	119	LYS	0	0.138	-0.074	20.740	0.033	0.033	0.000	0.000	0.000	0.000
55	A	119	LYS	1	0.765	1.024	19.771	0.306	0.306	0.000	0.000	0.000	0.000
56	A	120	ALA	0	0.087	-0.087	19.284	0.049	0.049	0.000	0.000	0.000	0.000
57	A	120	ALA	0	-0.106	0.080	18.570	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	121	TRP	0	0.065	-0.104	20.674	0.026	0.026	0.000	0.000	0.000	0.000
59	A	121	TRP	0	-0.094	0.066	21.260	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	122	GLN	0	0.171	-0.085	22.948	0.017	0.017	0.000	0.000	0.000	0.000
61	A	122	GLN	0	-0.005	0.131	25.305	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	123	GLU	0	0.062	-0.087	24.065	0.027	0.027	0.000	0.000	0.000	0.000
63	A	123	GLU	-1	-1.073	-0.885	23.179	-0.230	-0.230	0.000	0.000	0.000	0.000
64	A	124	ILE	0	-0.063	-0.125	24.280	0.024	0.024	0.000	0.000	0.000	0.000
65	A	124	ILE	0	-0.121	0.087	21.930	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	125	GLY	0	-0.009	-0.154	25.392	0.016	0.016	0.000	0.000	0.000	0.000
67	A	126	ASN	0	0.052	0.032	27.006	0.018	0.018	0.000	0.000	0.000	0.000
68	A	126	ASN	0	-0.113	0.024	25.116	0.006	0.006	0.000	0.000	0.000	0.000
69	A	127	ASP	0	0.095	-0.079	28.237	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	127	ASP	-1	-0.962	-0.841	31.840	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	128	VAL	0	0.064	-0.082	26.392	0.009	0.009	0.000	0.000	0.000	0.000
72	A	128	VAL	0	-0.129	0.065	24.526	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	129	THR	0	0.058	-0.072	27.934	0.006	0.006	0.000	0.000	0.000	0.000
74	A	129	THR	0	-0.050	0.072	29.960	0.010	0.010	0.000	0.000	0.000	0.000
75	A	130	THR	0	0.097	-0.057	25.583	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	130	THR	0	-0.051	0.059	23.741	0.005	0.005	0.000	0.000	0.000	0.000
77	A	131	LEU	0	0.121	-0.073	26.162	0.020	0.020	0.000	0.000	0.000	0.000
78	A	131	LEU	0	-0.127	0.097	27.644	0.001	0.001	0.000	0.000	0.000	0.000
79	A	132	HIS	0	0.116	-0.104	25.347	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	132	HIS	0	-0.108	0.092	23.578	0.010	0.010	0.000	0.000	0.000	0.000
81	A	133	VAL	0	0.064	-0.101	25.972	0.019	0.019	0.000	0.000	0.000	0.000
82	A	133	VAL	0	-0.093	0.114	27.611	0.001	0.001	0.000	0.000	0.000	0.000
83	A	134	THR	0	0.087	-0.046	25.979	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	134	THR	0	-0.044	0.046	25.015	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	135	PHE	0	0.126	-0.064	27.038	0.009	0.009	0.000	0.000	0.000	0.000
86	A	135	PHE	0	-0.101	0.077	26.956	0.000	0.000	0.000	0.000	0.000	0.000
87	A	136	GLU	0	0.078	-0.115	28.826	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	136	GLU	-1	-0.973	-0.845	32.986	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	137	PRO	0	-0.029	-0.118	29.455	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	138	MET	0	0.037	0.014	25.739	0.009	0.009	0.000	0.000	0.000	0.000
91	A	138	MET	0	-0.158	0.042	23.983	0.001	0.001	0.000	0.000	0.000	0.000
92	A	139	VAL	0	0.149	-0.072	24.976	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	139	VAL	0	-0.077	0.109	27.774	0.001	0.001	0.000	0.000	0.000	0.000
94	A	140	ILE	0	0.025	-0.120	23.225	0.020	0.020	0.000	0.000	0.000	0.000
95	A	140	ILE	0	-0.095	0.092	21.389	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	141	LEU	0	0.048	-0.089	22.480	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	141	LEU	0	-0.095	0.067	19.304	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	142	LYS	0	0.210	-0.050	23.892	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	142	LYS	1	0.701	0.942	28.261	0.144	0.144	0.000	0.000	0.000	0.000
100	A	143	GLU	0	0.130	-0.072	27.322	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	143	GLU	-1	-0.978	-0.825	28.364	-0.134	-0.134	0.000	0.000	0.000	0.000
102	A	144	GLU	0	0.028	-0.114	23.670	0.009	0.009	0.000	0.000	0.000	0.000
103	A	144	GLU	-1	-0.988	-0.869	22.405	-0.198	-0.198	0.000	0.000	0.000	0.000
104	A	145	LEU	0	0.122	-0.078	24.120	0.005	0.005	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.133	0.074	22.834	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	146	GLU	0	0.088	-0.140	24.988	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	146	GLU	-1	-0.902	-0.792	29.293	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	147	LYS	0	0.085	-0.053	27.730	0.010	0.010	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.813	1.029	27.641	0.152	0.152	0.000	0.000	0.000	0.000
110	A	148	ALA	0	0.032	-0.093	24.518	0.013	0.013	0.000	0.000	0.000	0.000
111	A	148	ALA	0	-0.114	0.064	23.878	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	149	VAL	0	0.019	-0.096	25.963	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	149	VAL	0	-0.129	0.077	24.986	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	150	THR	0	0.019	-0.055	27.612	0.011	0.011	0.000	0.000	0.000	0.000
115	A	150	THR	0	-0.048	0.067	30.024	0.004	0.004	0.000	0.000	0.000	0.000
116	A	151	ARG	0	0.192	-0.072	30.420	0.012	0.012	0.000	0.000	0.000	0.000
117	A	151	ARG	1	0.656	0.935	32.352	0.171	0.171	0.000	0.000	0.000	0.000
118	A	152	HIS	0	0.087	-0.115	28.868	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	152	HIS	0	-0.085	0.095	26.406	0.002	0.002	0.000	0.000	0.000	0.000
120	A	153	ILE	0	0.070	-0.089	29.672	0.014	0.014	0.000	0.000	0.000	0.000
121	A	153	ILE	0	-0.081	0.098	31.090	0.001	0.001	0.000	0.000	0.000	0.000
122	A	154	VAL	0	0.077	-0.127	29.461	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	154	VAL	0	-0.044	0.119	28.627	0.001	0.001	0.000	0.000	0.000	0.000
124	A	155	GLU	0	0.009	-0.118	30.088	0.013	0.013	0.000	0.000	0.000	0.000
125	A	155	GLU	-1	-0.888	-0.787	30.996	-0.143	-0.143	0.000	0.000	0.000	0.000
126	A	156	PRO	0	0.011	-0.100	30.844	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	157	VAL	0	0.120	-0.007	31.134	0.011	0.011	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.124	0.105	31.175	0.000	0.000	0.000	0.000	0.000	0.000
129	A	158	PRO	0	0.048	-0.075	32.394	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	LEU	0	0.149	-0.007	31.742	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	159	LEU	0	-0.145	0.098	29.953	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	160	ASN	0	0.118	-0.075	32.941	0.006	0.006	0.000	0.000	0.000	0.000
133	A	160	ASN	0	-0.109	0.076	36.331	0.004	0.004	0.000	0.000	0.000	0.000
134	A	161	PRO	0	-0.032	-0.118	33.274	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	162	ASN	0	0.043	0.039	34.441	0.004	0.004	0.000	0.000	0.000	0.000
136	A	162	ASN	0	-0.132	0.034	38.726	0.004	0.004	0.000	0.000	0.000	0.000
137	A	163	GLN	0	0.081	-0.085	35.761	0.005	0.005	0.000	0.000	0.000	0.000
138	A	163	GLN	0	-0.048	0.096	35.984	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	164	ASP	0	0.125	-0.054	33.752	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	164	ASP	-1	-0.913	-0.824	33.024	-0.086	-0.086	0.000	0.000	0.000	0.000
141	A	165	PHE	0	0.143	-0.099	29.404	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	165	PHE	0	-0.066	0.097	25.234	0.001	0.001	0.000	0.000	0.000	0.000
143	A	166	LEU	0	0.069	-0.124	30.623	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	166	LEU	0	-0.085	0.108	30.557	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ALA	0	0.069	-0.082	31.609	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	167	ALA	0	-0.087	0.078	35.209	0.002	0.002	0.000	0.000	0.000	0.000
147	A	168	ASN	0	0.116	-0.074	31.889	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	168	ASN	0	-0.141	0.056	31.263	0.000	0.000	0.000	0.000	0.000	0.000
149	A	169	MET	0	0.093	-0.099	28.948	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	169	MET	0	-0.079	0.099	24.892	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	LYS	0	0.104	-0.066	29.807	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	170	LYS	1	0.864	1.075	33.428	0.133	0.133	0.000	0.000	0.000	0.000
153	A	171	ASN	0	0.026	-0.093	32.728	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	171	ASN	0	-0.069	0.065	33.195	0.003	0.003	0.000	0.000	0.000	0.000
155	A	172	VAL	0	0.151	-0.084	29.031	0.004	0.004	0.000	0.000	0.000	0.000
156	A	172	VAL	0	-0.088	0.121	27.052	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	SER	0	0.052	-0.064	29.728	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	173	SER	0	-0.120	-0.006	29.014	0.005	0.005	0.000	0.000	0.000	0.000
159	A	174	GLN	0	0.049	-0.078	30.617	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	174	GLN	0	-0.191	0.026	35.004	0.001	0.001	0.000	0.000	0.000	0.000
161	A	175	ARG	0	0.133	-0.081	33.243	0.001	0.001	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.796	1.040	32.236	0.132	0.132	0.000	0.000	0.000	0.000
163	A	176	LEU	0	0.144	-0.066	29.518	0.004	0.004	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.091	0.092	26.499	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	177	LYS	0	0.071	-0.113	30.874	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.791	1.027	32.031	0.158	0.158	0.000	0.000	0.000	0.000
167	A	178	GLU	0	0.007	-0.102	33.174	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.908	-0.838	35.774	-0.124	-0.124	0.000	0.000	0.000	0.000
169	A	179	LYS	0	0.145	-0.060	33.476	0.006	0.006	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.684	0.972	32.568	0.142	0.142	0.000	0.000	0.000	0.000
171	A	180	VAL	0	0.082	-0.074	31.594	0.003	0.003	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.066	0.082	29.538	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	181	ARG	0	0.136	-0.063	32.714	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	181	ARG	1	0.682	0.948	36.280	0.137	0.137	0.000	0.000	0.000	0.000
175	A	182	GLU	0	0.111	-0.108	36.072	0.003	0.003	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.952	-0.814	36.869	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	183	LEU	0	0.039	-0.103	34.336	0.010	0.010	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.120	0.065	32.005	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	LEU	0	0.031	-0.108	35.198	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.101	0.075	31.886	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	185	GLU	0	0.093	-0.084	35.937	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.954	-0.845	39.172	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.021	-0.023	39.111	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.103	0.030	39.162	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	GLU	0	0.043	-0.076	38.012	0.007	0.007	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.915	-0.806	35.642	-0.159	-0.159	0.000	0.000	0.000	0.000
187	A	188	ASP	0	0.027	-0.132	37.178	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.919	-0.833	37.600	-0.150	-0.150	0.000	0.000	0.000	0.000
189	A	189	TRP	0	0.017	-0.144	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	TRP	0	-0.078	0.082	30.908	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	190	ASP	0	0.109	-0.095	31.579	0.007	0.007	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.903	-0.786	30.823	-0.194	-0.194	0.000	0.000	0.000	0.000
193	A	191	LEU	0	0.068	-0.105	27.373	0.000	0.000	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.126	0.073	23.977	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	192	VAL	0	0.073	-0.088	26.664	0.004	0.004	0.000	0.000	0.000	0.000
196	A	192	VAL	0	-0.078	0.121	26.393	0.002	0.002	0.000	0.000	0.000	0.000
197	A	193	PHE	0	0.073	-0.101	22.243	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	193	PHE	0	-0.083	0.075	16.922	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	194	MET	0	0.121	-0.055	21.643	0.018	0.018	0.000	0.000	0.000	0.000
200	A	194	MET	0	-0.126	0.067	22.204	0.019	0.019	0.000	0.000	0.000	0.000
201	A	195	VAL	0	0.086	-0.104	17.900	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	195	VAL	0	-0.086	0.141	15.874	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	196	GLY	0	0.030	-0.103	19.040	0.036	0.036	0.000	0.000	0.000	0.000
204	A	197	PRO	0	0.001	-0.004	19.537	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	198	VAL	0	0.128	0.020	20.524	0.009	0.009	0.000	0.000	0.000	0.000
206	A	198	VAL	0	-0.040	0.118	20.110	0.003	0.003	0.000	0.000	0.000	0.000
207	A	199	GLY	0	-0.041	-0.135	21.745	0.014	0.014	0.000	0.000	0.000	0.000
208	A	200	ASP	0	0.060	-0.019	24.545	0.016	0.016	0.000	0.000	0.000	0.000
209	A	200	ASP	-1	-0.813	-0.767	24.547	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	201	GLN	0	0.191	-0.097	22.916	0.020	0.020	0.000	0.000	0.000	0.000
211	A	201	GLN	0	-0.134	0.079	18.810	0.003	0.003	0.000	0.000	0.000	0.000
212	A	202	LYS	0	0.072	-0.083	24.347	0.000	0.000	0.000	0.000	0.000	0.000
213	A	202	LYS	1	0.823	1.037	24.795	0.227	0.227	0.000	0.000	0.000	0.000
214	A	203	GLN	0	0.052	-0.068	26.935	0.008	0.008	0.000	0.000	0.000	0.000
215	A	203	GLN	0	-0.149	0.037	28.974	0.016	0.016	0.000	0.000	0.000	0.000
216	A	204	VAL	0	0.075	-0.105	27.981	0.017	0.017	0.000	0.000	0.000	0.000
217	A	204	VAL	0	-0.013	0.127	27.017	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	205	PHE	0	0.176	-0.034	27.473	0.011	0.011	0.000	0.000	0.000	0.000
219	A	205	PHE	0	-0.122	0.061	26.370	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	206	GLU	0	0.063	-0.101	28.484	0.002	0.002	0.000	0.000	0.000	0.000
221	A	206	GLU	-1	-0.940	-0.827	30.701	-0.183	-0.183	0.000	0.000	0.000	0.000
222	A	207	VAL	0	0.076	-0.086	31.669	0.011	0.011	0.000	0.000	0.000	0.000
223	A	207	VAL	0	-0.120	0.062	32.378	0.001	0.001	0.000	0.000	0.000	0.000
224	A	208	VAL	0	0.172	-0.050	30.310	0.014	0.014	0.000	0.000	0.000	0.000
225	A	208	VAL	0	-0.126	0.085	28.806	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	209	LYS	0	0.108	-0.095	31.599	0.004	0.004	0.000	0.000	0.000	0.000
227	A	209	LYS	1	0.671	0.961	31.306	0.181	0.181	0.000	0.000	0.000	0.000
228	A	210	GLU	0	0.044	-0.122	32.803	0.004	0.004	0.000	0.000	0.000	0.000
229	A	210	GLU	-1	-0.928	-0.801	36.492	-0.131	-0.131	0.000	0.000	0.000	0.000
230	A	211	TYR	0	-0.049	-0.139	35.052	0.011	0.011	0.000	0.000	0.000	0.000
231	A	211	TYR	0	-0.127	0.060	35.083	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	212	GLY	0	0.017	-0.111	35.113	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	213	VAL	0	0.068	0.003	32.449	0.002	0.002	0.000	0.000	0.000	0.000
234	A	213	VAL	0	-0.071	0.134	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	214	PRO	0	-0.028	-0.120	27.800	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	215	MET	0	0.155	0.007	26.033	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	215	MET	0	-0.112	0.111	24.298	0.010	0.010	0.000	0.000	0.000	0.000
238	A	216	LYS	0	0.043	-0.114	21.820	0.003	0.003	0.000	0.000	0.000	0.000
239	A	216	LYS	1	0.790	1.049	16.191	0.711	0.711	0.000	0.000	0.000	0.000
240	A	217	VAL	0	0.076	-0.100	19.781	0.010	0.010	0.000	0.000	0.000	0.000
241	A	217	VAL	0	-0.123	0.090	18.799	0.011	0.011	0.000	0.000	0.000	0.000
242	A	218	ASP	0	0.069	-0.118	15.588	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	218	ASP	-1	-0.784	-0.784	14.502	-0.657	-0.657	0.000	0.000	0.000	0.000
244	A	219	LEU	0	-0.090	-0.126	10.740	0.000	0.000	0.000	0.000	0.000	0.000
245	A	219	LEU	0	0.010	0.010	13.818	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:GLY)