FMO DATABASE

FMODB ID: 2LJKR

Calculation Name: 4J0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q06506

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6581961.80616
FMO2-HF: Nuclear repulsion	6435686.805044
FMO2-HF: Total energy	-146275.001115
FMO2-MP2: Total energy	-146705.839388

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:130:GLY)

Summations of interaction energy for fragment #1(A:130: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.
-2.234	2.606	2.252	-3.207	-3.886	-0.021

Interaction energy analysis for fragmet #1(A:130:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.028

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	132	VAL	0	-0.016	-0.002	3.875	0.088	1.415	-0.016	-0.728	-0.583	0.001
4	A	133	PHE	0	0.018	0.011	5.509	0.270	0.270	0.000	0.000	0.000	0.000
5	A	134	ARG	1	0.781	0.861	8.594	-0.225	-0.225	0.000	0.000	0.000	0.000
6	A	135	TYR	0	0.007	-0.009	9.925	-0.176	-0.176	0.000	0.000	0.000	0.000
7	A	136	PHE	0	0.002	-0.014	13.168	0.010	0.010	0.000	0.000	0.000	0.000
8	A	137	GLY	0	0.036	0.021	16.464	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	138	ASP	-1	-0.818	-0.915	18.331	0.064	0.064	0.000	0.000	0.000	0.000
10	A	139	LYS	1	0.910	0.963	18.027	-0.163	-0.163	0.000	0.000	0.000	0.000
11	A	140	LEU	0	-0.047	-0.001	18.714	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	141	LEU	0	0.069	0.043	22.642	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	142	ILE	0	-0.033	-0.038	22.859	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	143	SER	0	-0.006	-0.002	26.651	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	144	GLU	-1	-0.927	-0.959	29.611	0.030	0.030	0.000	0.000	0.000	0.000
16	A	145	ALA	0	-0.011	0.014	27.370	0.001	0.001	0.000	0.000	0.000	0.000
17	A	146	LYS	1	0.930	0.963	28.898	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	147	GLN	0	0.065	0.037	29.664	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	148	SER	0	-0.081	-0.050	30.617	0.004	0.004	0.000	0.000	0.000	0.000
20	A	149	PHE	0	0.053	0.018	31.516	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	150	THR	0	-0.018	0.000	32.587	0.005	0.005	0.000	0.000	0.000	0.000
22	A	151	ARG	1	1.007	1.006	34.238	0.017	0.017	0.000	0.000	0.000	0.000
23	A	152	VAL	0	-0.005	0.004	33.760	0.001	0.001	0.000	0.000	0.000	0.000
24	A	153	GLY	0	-0.029	-0.012	37.077	0.001	0.001	0.000	0.000	0.000	0.000
25	A	154	GLU	-1	-0.763	-0.837	34.350	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	155	ASN	0	-0.022	-0.028	37.768	0.001	0.001	0.000	0.000	0.000	0.000
27	A	156	ASN	0	0.037	-0.006	34.447	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	157	LEU	0	0.056	0.025	29.897	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	158	THR	0	-0.020	-0.012	29.327	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	159	CYS	0	-0.037	-0.007	23.395	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	160	ILE	0	-0.019	-0.010	23.221	0.011	0.011	0.000	0.000	0.000	0.000
32	A	161	SER	0	0.008	0.027	19.719	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	162	CYS	0	-0.043	-0.030	19.606	0.017	0.017	0.000	0.000	0.000	0.000
34	A	163	PHE	0	-0.002	0.011	18.927	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	164	GLN	0	0.031	-0.013	14.264	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	165	PRO	0	0.012	0.031	15.391	0.000	0.000	0.000	0.000	0.000	0.000
37	A	184	ARG	1	0.910	0.941	23.277	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	185	LEU	0	-0.007	-0.001	20.158	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	186	PHE	0	0.000	-0.022	22.755	0.001	0.001	0.000	0.000	0.000	0.000
40	A	187	ALA	0	0.015	0.005	22.924	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	188	TYR	0	0.056	0.021	23.678	0.008	0.008	0.000	0.000	0.000	0.000
42	A	189	THR	0	0.025	0.002	25.624	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	190	VAL	0	0.020	0.014	27.597	0.004	0.004	0.000	0.000	0.000	0.000
44	A	191	SER	0	-0.040	-0.042	30.149	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	192	LYS	1	0.862	0.918	33.040	0.063	0.063	0.000	0.000	0.000	0.000
46	A	193	ASP	-1	-0.816	-0.881	35.668	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	194	LEU	0	-0.002	0.023	35.675	0.003	0.003	0.000	0.000	0.000	0.000
48	A	195	GLN	0	-0.080	-0.028	35.269	0.003	0.003	0.000	0.000	0.000	0.000
49	A	196	LEU	0	0.059	0.036	28.659	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	197	THR	0	-0.072	-0.064	31.012	0.006	0.006	0.000	0.000	0.000	0.000
51	A	198	LYS	1	0.863	0.949	27.299	0.021	0.021	0.000	0.000	0.000	0.000
52	A	199	TYR	0	-0.009	-0.021	28.466	0.006	0.006	0.000	0.000	0.000	0.000
53	A	200	ASP	-1	-0.798	-0.882	27.659	0.001	0.001	0.000	0.000	0.000	0.000
54	A	201	ILE	0	0.001	-0.011	22.426	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	202	THR	0	0.035	0.026	25.207	0.003	0.003	0.000	0.000	0.000	0.000
56	A	203	ASP	-1	-0.803	-0.894	26.216	0.017	0.017	0.000	0.000	0.000	0.000
57	A	204	PHE	0	0.022	-0.002	21.530	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	205	SER	0	-0.004	0.019	27.853	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	206	LYS	1	0.906	0.965	31.248	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	207	ARG	1	0.910	0.957	31.014	0.010	0.010	0.000	0.000	0.000	0.000
61	A	208	PRO	0	0.018	0.010	28.633	0.002	0.002	0.000	0.000	0.000	0.000
62	A	209	LYS	1	0.855	0.918	30.719	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	210	LYS	1	0.960	0.982	32.189	0.024	0.024	0.000	0.000	0.000	0.000
64	A	211	LEU	0	-0.050	-0.016	30.058	0.003	0.003	0.000	0.000	0.000	0.000
65	A	212	LYS	1	0.875	0.945	33.327	0.029	0.029	0.000	0.000	0.000	0.000
66	A	213	TYR	0	-0.003	-0.010	33.466	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	214	ALA	0	0.030	0.020	34.393	0.003	0.003	0.000	0.000	0.000	0.000
68	A	215	LYS	1	0.788	0.871	35.682	0.036	0.036	0.000	0.000	0.000	0.000
69	A	216	GLY	0	0.025	0.031	37.504	0.001	0.001	0.000	0.000	0.000	0.000
70	A	217	GLY	0	0.011	-0.019	38.629	0.002	0.002	0.000	0.000	0.000	0.000
71	A	218	ALA	0	0.039	-0.001	41.584	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	219	LYS	1	0.936	0.967	43.713	0.029	0.029	0.000	0.000	0.000	0.000
73	A	220	TYR	0	0.027	0.036	39.396	0.001	0.001	0.000	0.000	0.000	0.000
74	A	221	ILE	0	0.001	0.028	40.498	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	222	PRO	0	-0.014	0.012	39.852	0.002	0.002	0.000	0.000	0.000	0.000
76	A	230	ASN	0	0.006	-0.021	34.615	0.002	0.002	0.000	0.000	0.000	0.000
77	A	231	THR	0	0.011	-0.004	35.997	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	232	THR	0	-0.007	-0.010	37.066	0.001	0.001	0.000	0.000	0.000	0.000
79	A	233	GLU	-1	-0.863	-0.948	34.771	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	234	GLY	0	0.028	-0.004	35.907	0.003	0.003	0.000	0.000	0.000	0.000
81	A	235	HIS	0	-0.014	0.000	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	236	TYR	0	-0.043	-0.051	36.042	0.004	0.004	0.000	0.000	0.000	0.000
83	A	237	ASP	-1	-0.842	-0.918	36.144	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	238	GLU	-1	-0.818	-0.904	34.292	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	239	ILE	0	-0.010	0.006	29.600	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	240	LEU	0	-0.021	0.012	28.484	0.001	0.001	0.000	0.000	0.000	0.000
87	A	241	THR	0	-0.031	-0.024	23.056	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	242	VAL	0	0.014	-0.005	24.133	0.008	0.008	0.000	0.000	0.000	0.000
89	A	243	ALA	0	0.000	-0.001	19.571	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	244	ALA	0	-0.002	-0.006	20.137	0.009	0.009	0.000	0.000	0.000	0.000
91	A	245	SER	0	-0.005	-0.009	18.855	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	246	PRO	0	-0.047	-0.030	14.492	0.015	0.015	0.000	0.000	0.000	0.000
93	A	247	ASP	-1	-0.839	-0.924	16.632	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	248	GLY	0	-0.009	-0.002	19.311	0.012	0.012	0.000	0.000	0.000	0.000
95	A	249	LYS	1	0.860	0.949	21.694	0.031	0.031	0.000	0.000	0.000	0.000
96	A	250	TYR	0	0.036	0.011	23.260	0.003	0.003	0.000	0.000	0.000	0.000
97	A	251	VAL	0	-0.018	0.001	23.137	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	252	VAL	0	-0.002	0.006	22.349	0.005	0.005	0.000	0.000	0.000	0.000
99	A	253	THR	0	0.004	-0.021	24.871	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	254	GLY	0	0.057	0.019	27.217	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	255	GLY	0	0.028	0.010	28.302	0.000	0.000	0.000	0.000	0.000	0.000
102	A	256	ARG	1	0.844	0.911	30.553	0.075	0.075	0.000	0.000	0.000	0.000
103	A	257	ASP	-1	-0.790	-0.883	33.362	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	258	ARG	1	0.911	0.974	31.991	0.072	0.072	0.000	0.000	0.000	0.000
105	A	259	LYS	1	0.800	0.924	31.381	0.061	0.061	0.000	0.000	0.000	0.000
106	A	260	LEU	0	0.014	0.021	24.291	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	261	ILE	0	-0.019	-0.013	28.471	0.006	0.006	0.000	0.000	0.000	0.000
108	A	262	VAL	0	-0.011	0.007	25.394	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	263	TRP	0	0.012	-0.018	27.816	0.010	0.010	0.000	0.000	0.000	0.000
110	A	264	SER	0	0.021	-0.017	27.693	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	265	THR	0	-0.081	-0.072	24.641	0.002	0.002	0.000	0.000	0.000	0.000
112	A	266	GLU	-1	-0.828	-0.860	28.071	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	267	SER	0	0.053	0.027	30.817	0.001	0.001	0.000	0.000	0.000	0.000
114	A	268	LEU	0	-0.059	-0.020	29.936	0.001	0.001	0.000	0.000	0.000	0.000
115	A	269	SER	0	-0.016	-0.016	32.393	0.001	0.001	0.000	0.000	0.000	0.000
116	A	270	PRO	0	-0.003	0.001	32.387	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	271	VAL	0	-0.007	0.004	29.213	0.003	0.003	0.000	0.000	0.000	0.000
118	A	272	LYS	1	0.930	0.964	29.292	0.064	0.064	0.000	0.000	0.000	0.000
119	A	273	VAL	0	-0.007	0.026	30.165	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	274	ILE	0	-0.022	-0.019	26.770	0.002	0.002	0.000	0.000	0.000	0.000
121	A	275	PRO	0	0.002	0.007	29.951	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	276	THR	0	-0.012	-0.025	28.224	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	277	LYS	1	0.871	0.923	29.343	0.090	0.090	0.000	0.000	0.000	0.000
124	A	278	ASP	-1	-0.766	-0.868	32.141	-0.089	-0.089	0.000	0.000	0.000	0.000
125	A	279	ARG	1	0.973	0.981	33.962	0.066	0.066	0.000	0.000	0.000	0.000
126	A	280	ARG	1	0.917	0.944	33.852	0.077	0.077	0.000	0.000	0.000	0.000
127	A	281	GLY	0	0.015	0.026	30.545	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	282	GLU	-1	-0.882	-0.930	30.738	-0.086	-0.086	0.000	0.000	0.000	0.000
129	A	283	VAL	0	0.003	-0.004	25.154	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	284	LEU	0	0.006	-0.005	25.552	0.007	0.007	0.000	0.000	0.000	0.000
131	A	285	SER	0	-0.035	-0.031	20.752	0.004	0.004	0.000	0.000	0.000	0.000
132	A	286	LEU	0	-0.029	-0.009	20.163	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	287	ALA	0	-0.014	-0.007	14.569	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	288	PHE	0	0.022	0.023	15.533	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	289	ARG	1	0.792	0.890	8.989	0.367	0.367	0.000	0.000	0.000	0.000
136	A	290	LYS	1	0.804	0.880	9.104	0.373	0.373	0.000	0.000	0.000	0.000
137	A	291	ASN	0	-0.008	-0.021	10.788	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	292	SER	0	0.037	0.029	12.723	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	293	ASP	-1	-0.739	-0.863	14.730	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	294	GLN	0	0.005	-0.001	13.956	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	295	LEU	0	-0.026	-0.006	15.903	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	296	TYR	0	0.022	0.000	12.364	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	297	ALA	0	0.037	0.008	18.095	0.004	0.004	0.000	0.000	0.000	0.000
144	A	298	SER	0	0.003	0.008	20.666	0.001	0.001	0.000	0.000	0.000	0.000
145	A	299	CYS	0	-0.016	0.004	22.373	0.016	0.016	0.000	0.000	0.000	0.000
146	A	300	ALA	0	0.067	0.037	26.167	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	301	ASP	-1	-0.762	-0.846	28.852	-0.115	-0.115	0.000	0.000	0.000	0.000
148	A	302	PHE	0	0.003	-0.009	27.201	0.001	0.001	0.000	0.000	0.000	0.000
149	A	303	LYS	1	0.803	0.909	25.285	0.103	0.103	0.000	0.000	0.000	0.000
150	A	304	ILE	0	-0.031	-0.011	18.904	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	305	ARG	1	0.758	0.853	22.328	0.121	0.121	0.000	0.000	0.000	0.000
152	A	306	THR	0	0.028	0.006	18.383	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	307	TYR	0	0.020	-0.004	20.007	0.016	0.016	0.000	0.000	0.000	0.000
154	A	308	SER	0	-0.006	-0.003	19.710	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	309	ILE	0	0.000	-0.014	20.889	0.012	0.012	0.000	0.000	0.000	0.000
156	A	310	ASN	0	-0.055	-0.028	20.587	0.011	0.011	0.000	0.000	0.000	0.000
157	A	311	GLN	0	0.055	0.041	23.509	0.006	0.006	0.000	0.000	0.000	0.000
158	A	312	PHE	0	-0.051	-0.027	25.507	0.003	0.003	0.000	0.000	0.000	0.000
159	A	313	SER	0	0.005	0.006	25.116	0.000	0.000	0.000	0.000	0.000	0.000
160	A	314	GLN	0	-0.041	-0.038	24.472	0.003	0.003	0.000	0.000	0.000	0.000
161	A	315	LEU	0	-0.036	-0.008	19.449	0.006	0.006	0.000	0.000	0.000	0.000
162	A	316	GLU	-1	-0.839	-0.929	19.430	-0.209	-0.209	0.000	0.000	0.000	0.000
163	A	317	ILE	0	-0.076	-0.045	23.790	0.003	0.003	0.000	0.000	0.000	0.000
164	A	318	LEU	0	0.020	0.035	18.077	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	319	TYR	0	0.063	0.002	22.514	0.012	0.012	0.000	0.000	0.000	0.000
166	A	320	GLY	0	-0.020	-0.040	23.764	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	321	HIS	0	-0.054	-0.006	21.407	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	322	HIS	0	-0.026	-0.023	25.407	0.014	0.014	0.000	0.000	0.000	0.000
169	A	323	ASP	-1	-0.822	-0.907	27.967	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	324	ILE	0	-0.056	-0.025	27.573	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	325	VAL	0	-0.014	-0.004	21.640	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	326	GLU	-1	-0.869	-0.940	23.955	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	327	ASP	-1	-0.812	-0.906	20.156	-0.198	-0.198	0.000	0.000	0.000	0.000
174	A	328	ILE	0	-0.001	-0.008	16.142	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	329	SER	0	-0.036	-0.004	13.118	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	330	ALA	0	0.071	0.029	10.455	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	331	LEU	0	-0.010	0.009	6.184	0.075	0.075	0.000	0.000	0.000	0.000
178	A	332	ALA	0	0.081	0.055	5.055	0.125	0.125	0.000	0.000	0.000	0.000
179	A	333	MET	0	-0.040	-0.010	3.743	-0.272	-0.127	0.002	-0.044	-0.103	0.000
180	A	334	GLU	-1	-0.817	-0.866	6.534	-0.255	-0.255	0.000	0.000	0.000	0.000
181	A	335	ARG	1	0.887	0.924	6.526	1.336	1.336	0.000	0.000	0.000	0.000
182	A	336	CYS	0	-0.031	0.000	10.430	0.002	0.002	0.000	0.000	0.000	0.000
183	A	337	VAL	0	0.000	-0.004	11.640	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	338	THR	0	-0.001	-0.013	14.131	0.021	0.021	0.000	0.000	0.000	0.000
185	A	339	VAL	0	-0.002	-0.008	17.932	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	340	GLY	0	0.017	0.023	20.989	0.008	0.008	0.000	0.000	0.000	0.000
187	A	341	ALA	0	0.074	0.033	24.469	0.013	0.013	0.000	0.000	0.000	0.000
188	A	342	ARG	1	0.968	0.983	26.715	0.089	0.089	0.000	0.000	0.000	0.000
189	A	343	ASP	-1	-0.751	-0.838	25.408	-0.163	-0.163	0.000	0.000	0.000	0.000
190	A	344	ARG	1	0.772	0.899	25.723	0.110	0.110	0.000	0.000	0.000	0.000
191	A	345	THR	0	-0.091	-0.073	22.639	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	346	ALA	0	0.036	0.015	17.890	0.000	0.000	0.000	0.000	0.000	0.000
193	A	347	MET	0	-0.063	-0.024	17.681	0.008	0.008	0.000	0.000	0.000	0.000
194	A	348	LEU	0	-0.003	0.007	10.155	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	349	TRP	0	-0.003	-0.026	14.200	0.028	0.028	0.000	0.000	0.000	0.000
196	A	350	LYS	1	0.803	0.887	11.382	0.408	0.408	0.000	0.000	0.000	0.000
197	A	351	ILE	0	0.042	0.022	13.059	0.036	0.036	0.000	0.000	0.000	0.000
198	A	352	PRO	0	0.019	0.008	12.058	0.026	0.026	0.000	0.000	0.000	0.000
199	A	353	ASP	-1	-0.864	-0.926	12.703	-0.467	-0.467	0.000	0.000	0.000	0.000
200	A	354	GLU	-1	-0.888	-0.921	15.786	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	355	THR	0	-0.037	-0.022	16.622	0.001	0.001	0.000	0.000	0.000	0.000
202	A	356	ARG	1	0.923	0.954	16.093	0.177	0.177	0.000	0.000	0.000	0.000
203	A	357	LEU	0	-0.045	-0.005	14.042	0.022	0.022	0.000	0.000	0.000	0.000
204	A	358	THR	0	0.032	0.004	17.022	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	359	PHE	0	-0.068	-0.022	14.501	0.000	0.000	0.000	0.000	0.000	0.000
206	A	360	ARG	1	0.964	0.983	20.148	0.165	0.165	0.000	0.000	0.000	0.000
207	A	361	GLY	0	0.052	0.036	23.514	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	362	GLY	0	-0.013	-0.027	25.179	0.005	0.005	0.000	0.000	0.000	0.000
209	A	363	ASP	-1	-0.872	-0.922	27.615	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	364	GLU	-1	-0.793	-0.875	30.401	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	365	PRO	0	0.027	-0.005	34.150	0.001	0.001	0.000	0.000	0.000	0.000
212	A	366	GLN	0	0.037	0.019	35.172	0.004	0.004	0.000	0.000	0.000	0.000
213	A	367	LYS	1	0.883	0.929	33.994	0.076	0.076	0.000	0.000	0.000	0.000
214	A	368	LEU	0	-0.053	-0.033	29.555	0.000	0.000	0.000	0.000	0.000	0.000
215	A	369	LEU	0	0.042	0.027	33.397	0.001	0.001	0.000	0.000	0.000	0.000
216	A	370	ARG	1	0.986	0.989	36.593	0.054	0.054	0.000	0.000	0.000	0.000
217	A	371	ARG	1	0.895	0.948	28.933	0.081	0.081	0.000	0.000	0.000	0.000
218	A	372	TRP	0	-0.001	-0.002	32.969	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	373	MET	0	0.002	-0.011	34.908	0.003	0.003	0.000	0.000	0.000	0.000
220	A	374	LYS	1	0.898	0.963	32.818	0.056	0.056	0.000	0.000	0.000	0.000
221	A	375	GLU	-1	-0.967	-0.961	34.550	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	396	PHE	0	0.011	-0.006	33.553	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	397	PHE	0	0.041	0.026	33.034	0.002	0.002	0.000	0.000	0.000	0.000
224	A	398	CYS	0	-0.007	-0.018	32.500	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	399	GLU	-1	-0.777	-0.838	26.210	-0.136	-0.136	0.000	0.000	0.000	0.000
226	A	400	GLY	0	0.023	0.020	30.635	0.000	0.000	0.000	0.000	0.000	0.000
227	A	401	SER	0	-0.049	-0.053	28.082	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	402	ILE	0	-0.036	-0.018	21.994	0.001	0.001	0.000	0.000	0.000	0.000
229	A	403	ASP	-1	-0.741	-0.837	23.981	-0.125	-0.125	0.000	0.000	0.000	0.000
230	A	404	VAL	0	-0.043	-0.016	21.154	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	405	VAL	0	-0.003	-0.005	15.335	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	406	SER	0	-0.026	-0.028	14.081	0.024	0.024	0.000	0.000	0.000	0.000
233	A	407	MET	0	-0.036	0.001	6.938	0.019	0.019	0.000	0.000	0.000	0.000
234	A	408	VAL	0	0.007	0.002	9.441	0.040	0.040	0.000	0.000	0.000	0.000
235	A	409	ASP	-1	-0.742	-0.868	4.432	-1.697	-1.528	-0.001	-0.051	-0.117	0.000
236	A	410	ASP	-1	-0.760	-0.862	2.571	-4.653	-2.553	1.515	-1.810	-1.805	-0.017
237	A	411	PHE	0	0.006	-0.002	3.087	0.559	1.008	0.020	-0.124	-0.346	0.000
238	A	412	HIS	1	0.853	0.906	7.440	1.206	1.206	0.000	0.000	0.000	0.000
239	A	413	PHE	0	0.028	0.023	9.660	-0.094	-0.094	0.000	0.000	0.000	0.000
240	A	414	ILE	0	0.017	0.017	12.375	0.051	0.051	0.000	0.000	0.000	0.000
241	A	415	THR	0	0.049	0.019	15.905	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	416	GLY	0	-0.015	-0.008	19.156	0.013	0.013	0.000	0.000	0.000	0.000
243	A	417	SER	0	-0.021	-0.027	22.701	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	418	ASP	-1	-0.749	-0.881	26.111	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	419	ASN	0	-0.004	-0.020	28.623	0.002	0.002	0.000	0.000	0.000	0.000
246	A	420	GLY	0	0.041	0.014	28.574	0.006	0.006	0.000	0.000	0.000	0.000
247	A	421	ASN	0	-0.061	-0.035	25.055	0.012	0.012	0.000	0.000	0.000	0.000
248	A	422	ILE	0	-0.014	-0.007	20.402	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	423	CYS	0	-0.069	-0.020	20.465	0.013	0.013	0.000	0.000	0.000	0.000
250	A	424	LEU	0	0.041	0.019	13.925	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	425	TRP	0	0.003	-0.016	14.890	0.035	0.035	0.000	0.000	0.000	0.000
252	A	426	SER	0	-0.020	-0.031	11.186	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	427	LEU	0	0.015	0.002	9.200	0.080	0.080	0.000	0.000	0.000	0.000
254	A	428	ALA	0	0.008	0.021	12.927	0.051	0.051	0.000	0.000	0.000	0.000
255	A	429	LYS	1	0.947	0.981	15.078	0.228	0.228	0.000	0.000	0.000	0.000
256	A	430	LYS	1	0.879	0.916	17.857	0.251	0.251	0.000	0.000	0.000	0.000
257	A	431	LYS	1	0.824	0.908	20.542	0.139	0.139	0.000	0.000	0.000	0.000
258	A	432	PRO	0	0.019	0.012	19.075	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	433	ILE	0	-0.097	-0.042	15.947	0.018	0.018	0.000	0.000	0.000	0.000
260	A	434	PHE	0	0.055	0.030	19.197	0.020	0.020	0.000	0.000	0.000	0.000
261	A	435	THR	0	-0.052	-0.046	20.790	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	436	GLU	-1	-0.819	-0.870	23.211	-0.062	-0.062	0.000	0.000	0.000	0.000
263	A	437	ARG	1	0.897	0.920	25.108	0.087	0.087	0.000	0.000	0.000	0.000
264	A	438	ILE	0	0.030	0.024	28.378	0.006	0.006	0.000	0.000	0.000	0.000
265	A	439	ALA	0	0.034	0.037	25.734	0.006	0.006	0.000	0.000	0.000	0.000
266	A	440	HIS	1	0.778	0.863	25.445	0.080	0.080	0.000	0.000	0.000	0.000
267	A	441	GLY	0	0.016	0.024	29.960	0.005	0.005	0.000	0.000	0.000	0.000
268	A	442	ILE	0	-0.013	-0.022	33.372	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	443	LEU	0	-0.001	0.012	36.357	0.003	0.003	0.000	0.000	0.000	0.000
270	A	469	LEU	0	0.038	0.002	43.402	0.000	0.000	0.000	0.000	0.000	0.000
271	A	470	LEU	0	-0.020	0.001	39.251	0.000	0.000	0.000	0.000	0.000	0.000
272	A	471	GLN	0	0.050	0.012	37.884	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	472	PRO	0	-0.027	0.010	32.466	0.003	0.003	0.000	0.000	0.000	0.000
274	A	473	PHE	0	-0.015	-0.003	31.673	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	474	TRP	0	0.001	0.002	29.567	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	475	ILE	0	-0.047	0.000	23.320	0.005	0.005	0.000	0.000	0.000	0.000
277	A	476	THR	0	-0.003	-0.011	25.436	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	477	SER	0	-0.031	-0.026	23.138	0.000	0.000	0.000	0.000	0.000	0.000
279	A	478	LEU	0	0.001	0.002	18.101	0.012	0.012	0.000	0.000	0.000	0.000
280	A	479	TYR	0	-0.007	0.003	15.075	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	480	ALA	0	0.034	0.014	12.303	0.029	0.029	0.000	0.000	0.000	0.000
282	A	481	ILE	0	-0.024	0.005	11.610	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	482	PRO	0	0.022	0.013	7.994	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	483	TYR	0	-0.017	-0.039	2.875	-0.192	0.458	0.732	-0.450	-0.932	-0.005
285	A	484	SER	0	0.012	0.006	6.763	0.320	0.320	0.000	0.000	0.000	0.000
286	A	485	ASN	0	0.011	-0.004	10.352	-0.076	-0.076	0.000	0.000	0.000	0.000
287	A	486	VAL	0	0.008	0.021	13.144	0.007	0.007	0.000	0.000	0.000	0.000
288	A	487	PHE	0	-0.012	-0.001	14.309	-0.043	-0.043	0.000	0.000	0.000	0.000
289	A	488	ILE	0	0.013	0.004	16.610	0.028	0.028	0.000	0.000	0.000	0.000
290	A	489	SER	0	0.055	0.030	19.896	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	490	GLY	0	-0.013	-0.020	22.601	0.015	0.015	0.000	0.000	0.000	0.000
292	A	491	SER	0	-0.002	-0.019	25.824	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	492	TRP	0	0.066	0.023	29.117	0.001	0.001	0.000	0.000	0.000	0.000
294	A	493	SER	0	0.036	0.033	31.344	0.002	0.002	0.000	0.000	0.000	0.000
295	A	494	GLY	0	-0.038	-0.026	32.960	0.004	0.004	0.000	0.000	0.000	0.000
296	A	495	SER	0	-0.041	-0.049	30.030	0.004	0.004	0.000	0.000	0.000	0.000
297	A	496	LEU	0	-0.020	-0.001	24.174	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	497	LYS	1	0.836	0.925	25.013	0.058	0.058	0.000	0.000	0.000	0.000
299	A	498	VAL	0	0.010	-0.002	19.996	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	499	TRP	0	0.016	-0.004	19.384	0.012	0.012	0.000	0.000	0.000	0.000
301	A	500	LYS	1	0.897	0.948	17.862	-0.064	-0.064	0.000	0.000	0.000	0.000
302	A	501	ILE	0	-0.029	-0.028	12.722	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	502	SER	0	0.014	-0.007	16.216	0.030	0.030	0.000	0.000	0.000	0.000
304	A	503	ASP	-1	-0.815	-0.913	14.731	0.036	0.036	0.000	0.000	0.000	0.000
305	A	504	ASN	0	-0.012	-0.010	14.126	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	505	LEU	0	-0.074	-0.044	10.606	-0.052	-0.052	0.000	0.000	0.000	0.000
307	A	506	ARG	1	0.932	0.963	14.121	0.012	0.012	0.000	0.000	0.000	0.000
308	A	507	SER	0	-0.005	-0.006	17.495	0.006	0.006	0.000	0.000	0.000	0.000
309	A	508	PHE	0	-0.047	-0.023	17.731	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	509	GLU	-1	-0.892	-0.929	19.721	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	510	LEU	0	-0.047	-0.024	21.926	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	511	LEU	0	0.003	0.010	19.719	0.008	0.008	0.000	0.000	0.000	0.000
313	A	512	GLY	0	0.048	0.019	24.093	0.009	0.009	0.000	0.000	0.000	0.000
314	A	513	GLU	-1	-0.800	-0.878	25.832	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	514	LEU	0	-0.003	0.003	24.746	0.006	0.006	0.000	0.000	0.000	0.000
316	A	515	SER	0	0.055	0.010	28.754	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	516	GLY	0	0.014	0.008	31.873	0.000	0.000	0.000	0.000	0.000	0.000
318	A	517	ALA	0	-0.048	-0.013	29.280	0.000	0.000	0.000	0.000	0.000	0.000
319	A	518	LYS	1	0.851	0.959	31.369	0.028	0.028	0.000	0.000	0.000	0.000
320	A	519	GLY	0	0.050	0.026	33.650	0.000	0.000	0.000	0.000	0.000	0.000
321	A	520	VAL	0	0.036	0.012	31.151	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	521	VAL	0	-0.031	-0.012	25.926	0.001	0.001	0.000	0.000	0.000	0.000
323	A	522	THR	0	-0.031	-0.011	27.508	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	523	LYS	1	0.928	0.959	19.065	0.177	0.177	0.000	0.000	0.000	0.000
325	A	524	ILE	0	-0.006	-0.002	20.152	0.014	0.014	0.000	0.000	0.000	0.000
326	A	525	GLN	0	-0.008	-0.008	17.722	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	526	VAL	0	0.000	-0.007	16.802	0.011	0.011	0.000	0.000	0.000	0.000
328	A	527	VAL	0	0.005	0.017	16.762	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	528	GLU	-1	-0.791	-0.858	13.949	0.095	0.095	0.000	0.000	0.000	0.000
330	A	529	SER	0	-0.031	-0.019	18.513	0.000	0.000	0.000	0.000	0.000	0.000
331	A	530	GLY	0	0.088	0.041	20.662	0.006	0.006	0.000	0.000	0.000	0.000
332	A	531	LYS	1	0.827	0.898	21.774	-0.076	-0.076	0.000	0.000	0.000	0.000
333	A	532	HIS	0	0.109	0.056	25.312	0.010	0.010	0.000	0.000	0.000	0.000
334	A	533	GLY	0	0.040	0.033	26.904	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	534	LYS	1	0.832	0.921	22.241	-0.106	-0.106	0.000	0.000	0.000	0.000
336	A	535	GLU	-1	-0.854	-0.933	18.562	0.128	0.128	0.000	0.000	0.000	0.000
337	A	536	LYS	1	0.777	0.872	21.305	-0.059	-0.059	0.000	0.000	0.000	0.000
338	A	537	PHE	0	0.032	0.016	15.693	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	538	ARG	1	0.775	0.866	20.685	0.002	0.002	0.000	0.000	0.000	0.000
340	A	539	ILE	0	0.022	0.017	21.203	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	540	LEU	0	-0.022	-0.025	22.239	0.008	0.008	0.000	0.000	0.000	0.000
342	A	541	ALA	0	0.028	0.010	23.062	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	542	SER	0	-0.001	0.004	25.527	0.008	0.008	0.000	0.000	0.000	0.000
344	A	543	ILE	0	-0.066	-0.030	28.112	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	544	ALA	0	-0.037	-0.005	31.190	0.004	0.004	0.000	0.000	0.000	0.000
346	A	545	LYS	1	0.918	0.961	33.888	0.037	0.037	0.000	0.000	0.000	0.000
347	A	546	GLU	-1	-0.812	-0.890	35.248	-0.054	-0.054	0.000	0.000	0.000	0.000
348	A	547	HIS	0	0.023	0.014	29.109	0.003	0.003	0.000	0.000	0.000	0.000
349	A	548	ARG	1	0.796	0.886	24.539	0.129	0.129	0.000	0.000	0.000	0.000
350	A	549	LEU	0	0.019	0.014	27.971	0.003	0.003	0.000	0.000	0.000	0.000
351	A	550	GLY	0	0.014	0.013	31.840	0.003	0.003	0.000	0.000	0.000	0.000
352	A	551	ARG	1	0.764	0.870	29.748	0.100	0.100	0.000	0.000	0.000	0.000
353	A	552	TRP	0	0.052	0.011	34.904	0.000	0.000	0.000	0.000	0.000	0.000
354	A	553	ILE	0	-0.021	-0.011	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	554	ALA	0	0.029	0.029	37.649	0.003	0.003	0.000	0.000	0.000	0.000
356	A	555	ASN	0	-0.038	-0.033	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	556	VAL	0	0.034	0.032	35.914	0.000	0.000	0.000	0.000	0.000	0.000
358	A	557	SER	0	0.029	0.017	38.107	0.003	0.003	0.000	0.000	0.000	0.000
359	A	558	GLY	0	0.014	-0.010	37.539	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	559	ALA	0	0.002	0.003	37.761	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	560	ARG	1	0.780	0.890	33.155	0.037	0.037	0.000	0.000	0.000	0.000
362	A	561	ASN	0	0.035	0.001	35.458	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	562	GLY	0	-0.027	-0.028	33.659	0.004	0.004	0.000	0.000	0.000	0.000
364	A	563	ILE	0	0.005	0.016	27.802	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	564	TYR	0	-0.039	-0.027	27.172	0.006	0.006	0.000	0.000	0.000	0.000
366	A	565	SER	0	0.045	0.009	26.939	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	566	ALA	0	-0.029	-0.001	26.000	0.004	0.004	0.000	0.000	0.000	0.000
368	A	567	VAL	0	-0.017	0.002	24.872	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	568	ILE	0	-0.006	-0.007	22.772	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	569	ASP	-1	-0.728	-0.836	23.060	0.055	0.055	0.000	0.000	0.000	0.000
371	A	570	GLN	0	0.010	0.015	20.366	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:130:GLY)