FMO DATABASE

FMODB ID: JQQ49

Calculation Name: 4LTC-F-Xray372

Preferred Name:

Target Type:

Ligand Name: n-hexanoyl-l-valyl-n~1~-[(4s,5s,6r)-5-hydroxy-2,6-dimethyloctan-4-yl]-n~5~,n~5~-dimethyl-l-glutamamide

ligand 3-letter code: EC6

PDB ID: 4LTC

Chain ID: F

ChEMBL ID:

UniProt ID: P21243

Base Structure: X-ray

Registration Date: 2023-09-21

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3029128.742403
FMO2-HF: Nuclear repulsion	2936033.219981
FMO2-HF: Total energy	-93095.522423
FMO2-MP2: Total energy	-93371.400396

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(F:1:GLY)

Summations of interaction energy for fragment #1(F:1: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.
-0.606	0.821	5.004	-3.156	-3.275	0.007

Interaction energy analysis for fragmet #1(F:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.025

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	F	3	GLY	0	0.077	0.032	3.881	-0.432	1.167	-0.012	-0.948	-0.640	0.004
4	F	4	TYR	0	-0.026	-0.017	1.926	-0.042	-0.388	5.014	-2.166	-2.502	0.003
5	F	5	ASP	-1	-0.821	-0.883	7.253	-1.312	-1.312	0.000	0.000	0.000	0.000
6	F	6	LEU	0	-0.010	0.007	9.647	0.264	0.264	0.000	0.000	0.000	0.000
7	F	7	SER	0	-0.042	-0.040	12.004	0.211	0.211	0.000	0.000	0.000	0.000
8	F	8	ASN	0	-0.030	-0.035	12.978	-0.091	-0.091	0.000	0.000	0.000	0.000
9	F	9	SER	0	-0.015	0.015	14.862	-0.029	-0.029	0.000	0.000	0.000	0.000
10	F	10	VAL	0	-0.033	-0.017	8.573	0.057	0.057	0.000	0.000	0.000	0.000
11	F	11	PHE	0	-0.015	0.004	10.693	-0.031	-0.031	0.000	0.000	0.000	0.000
12	F	12	SER	0	-0.011	-0.040	7.068	-0.059	-0.059	0.000	0.000	0.000	0.000
13	F	13	PRO	0	-0.017	-0.019	3.647	0.157	0.331	0.002	-0.042	-0.133	0.000
14	F	14	ASP	-1	-0.814	-0.858	6.698	-0.782	-0.782	0.000	0.000	0.000	0.000
15	F	15	GLY	0	-0.002	0.006	9.896	0.086	0.086	0.000	0.000	0.000	0.000
16	F	16	ARG	1	0.744	0.821	11.054	0.906	0.906	0.000	0.000	0.000	0.000
17	F	17	ASN	0	0.071	0.038	11.595	-0.176	-0.176	0.000	0.000	0.000	0.000
18	F	18	PHE	0	0.059	0.010	9.903	0.006	0.006	0.000	0.000	0.000	0.000
19	F	19	GLN	0	-0.011	-0.004	13.532	0.149	0.149	0.000	0.000	0.000	0.000
20	F	20	VAL	0	-0.016	-0.005	16.115	0.072	0.072	0.000	0.000	0.000	0.000
21	F	21	GLU	-1	-0.823	-0.866	15.072	-0.635	-0.635	0.000	0.000	0.000	0.000
22	F	22	TYR	0	-0.070	-0.072	12.450	0.078	0.078	0.000	0.000	0.000	0.000
23	F	23	ALA	0	-0.018	-0.005	18.733	0.048	0.048	0.000	0.000	0.000	0.000
24	F	24	VAL	0	0.009	-0.007	21.185	0.041	0.041	0.000	0.000	0.000	0.000
25	F	25	LYS	1	0.894	0.942	19.779	0.433	0.433	0.000	0.000	0.000	0.000
26	F	26	ALA	0	-0.013	-0.001	22.958	0.025	0.025	0.000	0.000	0.000	0.000
27	F	27	VAL	0	-0.045	-0.016	25.574	0.027	0.027	0.000	0.000	0.000	0.000
28	F	28	GLU	-1	-0.833	-0.891	23.614	-0.287	-0.287	0.000	0.000	0.000	0.000
29	F	29	ASN	0	0.009	0.003	27.191	0.025	0.025	0.000	0.000	0.000	0.000
30	F	30	GLY	0	0.008	0.021	28.914	0.015	0.015	0.000	0.000	0.000	0.000
31	F	31	THR	0	-0.067	-0.054	31.559	0.005	0.005	0.000	0.000	0.000	0.000
32	F	32	THR	0	-0.041	-0.004	34.133	-0.005	-0.005	0.000	0.000	0.000	0.000
33	F	33	SER	0	0.004	-0.020	35.462	0.008	0.008	0.000	0.000	0.000	0.000
34	F	34	ILE	0	0.006	-0.003	36.359	-0.006	-0.006	0.000	0.000	0.000	0.000
35	F	35	GLY	0	-0.017	-0.013	38.694	0.003	0.003	0.000	0.000	0.000	0.000
36	F	36	ILE	0	0.006	0.008	40.306	-0.003	-0.003	0.000	0.000	0.000	0.000
37	F	37	LYS	1	0.892	0.953	42.747	0.074	0.074	0.000	0.000	0.000	0.000
38	F	38	CYS	0	-0.033	0.011	44.483	0.000	0.000	0.000	0.000	0.000	0.000
39	F	39	ASN	0	-0.022	-0.024	48.231	0.000	0.000	0.000	0.000	0.000	0.000
40	F	40	ASP	-1	-0.755	-0.821	50.736	-0.053	-0.053	0.000	0.000	0.000	0.000
41	F	41	GLY	0	-0.008	-0.043	48.810	0.001	0.001	0.000	0.000	0.000	0.000
42	F	42	VAL	0	-0.045	-0.012	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
43	F	43	VAL	0	0.024	0.005	44.965	0.003	0.003	0.000	0.000	0.000	0.000
44	F	44	PHE	0	-0.032	0.000	40.317	-0.004	-0.004	0.000	0.000	0.000	0.000
45	F	45	ALA	0	0.015	0.007	41.738	0.005	0.005	0.000	0.000	0.000	0.000
46	F	46	VAL	0	-0.015	-0.016	38.752	-0.007	-0.007	0.000	0.000	0.000	0.000
47	F	47	GLU	-1	-0.674	-0.785	37.772	-0.131	-0.131	0.000	0.000	0.000	0.000
48	F	48	LYS	1	0.722	0.841	40.174	0.086	0.086	0.000	0.000	0.000	0.000
49	F	49	LEU	0	0.030	0.023	37.291	0.005	0.005	0.000	0.000	0.000	0.000
50	F	50	ILE	0	-0.021	-0.002	41.598	-0.001	-0.001	0.000	0.000	0.000	0.000
51	F	51	THR	0	-0.017	-0.018	40.411	0.001	0.001	0.000	0.000	0.000	0.000
52	F	52	SER	0	0.045	0.014	42.723	0.002	0.002	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.911	0.943	46.296	0.079	0.079	0.000	0.000	0.000	0.000
54	F	54	LEU	0	0.012	0.014	47.851	0.003	0.003	0.000	0.000	0.000	0.000
55	F	55	LEU	0	-0.065	-0.020	43.025	0.000	0.000	0.000	0.000	0.000	0.000
56	F	56	VAL	0	-0.009	-0.007	47.674	0.002	0.002	0.000	0.000	0.000	0.000
57	F	57	PRO	0	0.071	0.031	49.415	-0.002	-0.002	0.000	0.000	0.000	0.000
58	F	58	GLN	0	-0.061	-0.035	49.777	0.003	0.003	0.000	0.000	0.000	0.000
59	F	59	LYS	1	0.908	0.970	48.731	0.070	0.070	0.000	0.000	0.000	0.000
60	F	60	ASN	0	-0.024	-0.024	43.783	-0.003	-0.003	0.000	0.000	0.000	0.000
61	F	61	VAL	0	-0.015	0.007	43.633	-0.004	-0.004	0.000	0.000	0.000	0.000
62	F	62	LYS	1	0.814	0.898	37.877	0.126	0.126	0.000	0.000	0.000	0.000
63	F	63	ILE	0	-0.014	0.009	40.060	-0.004	-0.004	0.000	0.000	0.000	0.000
64	F	64	GLN	0	-0.030	-0.023	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
65	F	65	VAL	0	0.032	0.036	42.329	-0.002	-0.002	0.000	0.000	0.000	0.000
66	F	66	VAL	0	0.008	-0.011	40.253	-0.002	-0.002	0.000	0.000	0.000	0.000
67	F	67	ASP	-1	-0.789	-0.899	43.737	-0.060	-0.060	0.000	0.000	0.000	0.000
68	F	68	ARG	1	0.919	0.957	46.464	0.055	0.055	0.000	0.000	0.000	0.000
69	F	69	HIS	0	-0.004	0.002	45.891	0.002	0.002	0.000	0.000	0.000	0.000
70	F	70	ILE	0	0.021	0.020	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
71	F	71	GLY	0	-0.001	0.003	43.203	0.001	0.001	0.000	0.000	0.000	0.000
72	F	72	CYS	0	-0.035	-0.021	37.955	-0.003	-0.003	0.000	0.000	0.000	0.000
73	F	73	VAL	0	0.027	0.013	37.622	0.004	0.004	0.000	0.000	0.000	0.000
74	F	74	TYR	0	0.008	-0.010	33.070	-0.005	-0.005	0.000	0.000	0.000	0.000
75	F	75	SER	0	0.024	0.034	31.613	0.008	0.008	0.000	0.000	0.000	0.000
76	F	76	GLY	0	0.052	0.028	29.488	-0.012	-0.012	0.000	0.000	0.000	0.000
77	F	77	LEU	0	-0.043	-0.024	26.147	0.015	0.015	0.000	0.000	0.000	0.000
78	F	78	ILE	0	0.052	0.014	30.433	0.006	0.006	0.000	0.000	0.000	0.000
79	F	79	PRO	0	-0.021	-0.018	32.011	0.007	0.007	0.000	0.000	0.000	0.000
80	F	80	ASP	-1	-0.708	-0.809	27.412	-0.221	-0.221	0.000	0.000	0.000	0.000
81	F	81	GLY	0	0.059	0.031	31.002	0.005	0.005	0.000	0.000	0.000	0.000
82	F	82	ARG	1	0.926	0.962	33.473	0.121	0.121	0.000	0.000	0.000	0.000
83	F	83	HIS	0	-0.003	0.021	31.512	0.006	0.006	0.000	0.000	0.000	0.000
84	F	84	LEU	0	0.016	0.014	30.794	0.008	0.008	0.000	0.000	0.000	0.000
85	F	85	VAL	0	0.023	0.007	33.511	0.008	0.008	0.000	0.000	0.000	0.000
86	F	86	ASN	0	-0.035	-0.029	37.143	0.010	0.010	0.000	0.000	0.000	0.000
87	F	87	ARG	1	0.860	0.927	33.651	0.103	0.103	0.000	0.000	0.000	0.000
88	F	88	GLY	0	0.051	0.009	36.442	0.006	0.006	0.000	0.000	0.000	0.000
89	F	89	ARG	1	0.792	0.884	38.103	0.099	0.099	0.000	0.000	0.000	0.000
90	F	90	GLU	-1	-0.861	-0.911	37.283	-0.089	-0.089	0.000	0.000	0.000	0.000
91	F	91	GLU	-1	-0.815	-0.878	36.303	-0.084	-0.084	0.000	0.000	0.000	0.000
92	F	92	ALA	0	0.014	0.002	39.766	0.005	0.005	0.000	0.000	0.000	0.000
93	F	93	ALA	0	-0.019	-0.003	42.727	0.005	0.005	0.000	0.000	0.000	0.000
94	F	94	SER	0	-0.017	-0.009	41.494	0.006	0.006	0.000	0.000	0.000	0.000
95	F	95	PHE	0	0.024	0.001	41.601	0.004	0.004	0.000	0.000	0.000	0.000
96	F	96	LYS	1	0.843	0.923	44.193	0.061	0.061	0.000	0.000	0.000	0.000
97	F	97	LYS	1	0.907	0.951	47.011	0.050	0.050	0.000	0.000	0.000	0.000
98	F	98	LEU	0	-0.030	0.005	44.447	0.003	0.003	0.000	0.000	0.000	0.000
99	F	99	TYR	0	0.035	0.010	43.338	0.001	0.001	0.000	0.000	0.000	0.000
100	F	100	LYS	1	0.948	0.999	48.972	0.043	0.043	0.000	0.000	0.000	0.000
101	F	101	THR	0	-0.052	-0.052	48.011	0.001	0.001	0.000	0.000	0.000	0.000
102	F	102	PRO	0	-0.035	-0.035	48.346	-0.002	-0.002	0.000	0.000	0.000	0.000
103	F	103	ILE	0	0.016	0.035	40.513	0.002	0.002	0.000	0.000	0.000	0.000
104	F	104	PRO	0	0.010	0.010	43.394	-0.002	-0.002	0.000	0.000	0.000	0.000
105	F	105	ILE	0	-0.013	0.014	40.354	-0.003	-0.003	0.000	0.000	0.000	0.000
106	F	106	PRO	0	0.024	0.005	38.884	-0.005	-0.005	0.000	0.000	0.000	0.000
107	F	107	ALA	0	-0.012	0.002	37.934	-0.003	-0.003	0.000	0.000	0.000	0.000
108	F	108	PHE	0	-0.040	-0.029	38.015	-0.003	-0.003	0.000	0.000	0.000	0.000
109	F	109	ALA	0	0.001	-0.010	35.421	-0.006	-0.006	0.000	0.000	0.000	0.000
110	F	110	ASP	-1	-0.799	-0.861	32.678	-0.109	-0.109	0.000	0.000	0.000	0.000
111	F	111	ARG	1	0.869	0.927	32.549	0.071	0.071	0.000	0.000	0.000	0.000
112	F	112	LEU	0	-0.016	-0.003	32.713	-0.006	-0.006	0.000	0.000	0.000	0.000
113	F	113	GLY	0	0.055	0.026	29.547	-0.012	-0.012	0.000	0.000	0.000	0.000
114	F	114	GLN	0	-0.021	-0.028	28.124	-0.019	-0.019	0.000	0.000	0.000	0.000
115	F	115	TYR	0	-0.037	-0.027	27.945	-0.009	-0.009	0.000	0.000	0.000	0.000
116	F	116	VAL	0	-0.016	-0.010	25.338	-0.010	-0.010	0.000	0.000	0.000	0.000
117	F	117	GLN	0	0.086	0.040	21.580	-0.003	-0.003	0.000	0.000	0.000	0.000
118	F	118	ALA	0	0.040	0.032	23.067	-0.019	-0.019	0.000	0.000	0.000	0.000
119	F	119	HIS	1	0.768	0.883	23.636	0.187	0.187	0.000	0.000	0.000	0.000
120	F	120	THR	0	-0.066	-0.046	19.292	-0.031	-0.031	0.000	0.000	0.000	0.000
121	F	121	LEU	0	-0.009	0.014	18.375	-0.032	-0.032	0.000	0.000	0.000	0.000
122	F	122	TYR	0	0.019	-0.003	18.921	0.009	0.009	0.000	0.000	0.000	0.000
123	F	123	ASN	0	-0.004	-0.003	15.532	0.019	0.019	0.000	0.000	0.000	0.000
124	F	124	SER	0	0.006	0.015	17.646	-0.011	-0.011	0.000	0.000	0.000	0.000
125	F	125	VAL	0	-0.037	-0.013	20.698	0.020	0.020	0.000	0.000	0.000	0.000
126	F	126	ARG	1	0.822	0.887	20.065	0.232	0.232	0.000	0.000	0.000	0.000
127	F	127	PRO	0	0.059	0.029	19.270	0.037	0.037	0.000	0.000	0.000	0.000
128	F	128	PHE	0	-0.023	-0.004	22.262	0.006	0.006	0.000	0.000	0.000	0.000
129	F	129	GLY	0	0.031	0.007	24.909	-0.016	-0.016	0.000	0.000	0.000	0.000
130	F	130	VAL	0	-0.070	-0.050	25.889	0.012	0.012	0.000	0.000	0.000	0.000
131	F	131	SER	0	0.020	-0.001	27.993	-0.011	-0.011	0.000	0.000	0.000	0.000
132	F	132	THR	0	-0.061	-0.045	29.568	0.010	0.010	0.000	0.000	0.000	0.000
133	F	133	ILE	0	0.001	0.017	32.927	0.001	0.001	0.000	0.000	0.000	0.000
134	F	134	PHE	0	-0.013	-0.017	33.884	0.004	0.004	0.000	0.000	0.000	0.000
135	F	135	GLY	0	0.038	0.002	38.552	0.000	0.000	0.000	0.000	0.000	0.000
136	F	136	GLY	0	0.021	-0.001	41.455	0.000	0.000	0.000	0.000	0.000	0.000
137	F	137	VAL	0	0.011	0.013	45.141	0.000	0.000	0.000	0.000	0.000	0.000
138	F	138	ASP	-1	-0.800	-0.912	45.250	-0.063	-0.063	0.000	0.000	0.000	0.000
139	F	139	LYS	1	0.908	0.942	48.575	0.048	0.048	0.000	0.000	0.000	0.000
140	F	140	ASN	0	-0.018	-0.002	45.803	0.005	0.005	0.000	0.000	0.000	0.000
141	F	141	GLY	0	0.058	0.041	47.798	-0.001	-0.001	0.000	0.000	0.000	0.000
142	F	142	ALA	0	0.039	0.046	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
143	F	143	HIS	0	-0.063	-0.050	41.610	-0.003	-0.003	0.000	0.000	0.000	0.000
144	F	144	LEU	0	0.000	0.010	38.742	-0.001	-0.001	0.000	0.000	0.000	0.000
145	F	145	TYR	0	0.003	-0.003	34.960	0.002	0.002	0.000	0.000	0.000	0.000
146	F	146	MET	0	-0.056	-0.007	30.395	0.003	0.003	0.000	0.000	0.000	0.000
147	F	147	LEU	0	-0.014	0.002	28.427	0.003	0.003	0.000	0.000	0.000	0.000
148	F	148	GLU	-1	-0.805	-0.881	25.544	-0.200	-0.200	0.000	0.000	0.000	0.000
149	F	149	PRO	0	0.000	-0.012	22.786	0.004	0.004	0.000	0.000	0.000	0.000
150	F	150	SER	0	0.026	0.007	21.442	-0.003	-0.003	0.000	0.000	0.000	0.000
151	F	151	GLY	0	0.007	0.003	22.568	0.006	0.006	0.000	0.000	0.000	0.000
152	F	152	SER	0	-0.016	-0.004	24.767	0.021	0.021	0.000	0.000	0.000	0.000
153	F	153	TYR	0	-0.056	-0.058	26.522	-0.003	-0.003	0.000	0.000	0.000	0.000
154	F	154	TRP	0	0.039	0.031	27.531	0.012	0.012	0.000	0.000	0.000	0.000
155	F	155	GLY	0	0.021	0.002	32.699	-0.001	-0.001	0.000	0.000	0.000	0.000
156	F	156	TYR	0	-0.048	-0.025	31.078	-0.001	-0.001	0.000	0.000	0.000	0.000
157	F	157	LYS	1	0.975	0.991	37.807	0.077	0.077	0.000	0.000	0.000	0.000
158	F	158	GLY	0	0.048	0.007	39.090	0.004	0.004	0.000	0.000	0.000	0.000
159	F	159	ALA	0	-0.035	-0.005	35.258	-0.004	-0.004	0.000	0.000	0.000	0.000
160	F	160	ALA	0	0.055	0.011	34.559	0.005	0.005	0.000	0.000	0.000	0.000
161	F	161	THR	0	0.032	-0.002	29.766	-0.012	-0.012	0.000	0.000	0.000	0.000
162	F	162	GLY	0	0.064	0.034	30.732	0.011	0.011	0.000	0.000	0.000	0.000
163	F	163	LYS	1	0.849	0.931	31.115	0.190	0.190	0.000	0.000	0.000	0.000
164	F	164	GLY	0	0.081	0.047	32.055	-0.005	-0.005	0.000	0.000	0.000	0.000
165	F	165	ARG	1	0.754	0.867	26.656	0.232	0.232	0.000	0.000	0.000	0.000
166	F	166	GLN	0	-0.003	-0.003	30.490	-0.003	-0.003	0.000	0.000	0.000	0.000
167	F	167	SER	0	0.015	-0.019	33.714	0.007	0.007	0.000	0.000	0.000	0.000
168	F	168	ALA	0	0.000	0.000	36.461	0.007	0.007	0.000	0.000	0.000	0.000
169	F	169	LYS	1	0.909	0.956	30.507	0.167	0.167	0.000	0.000	0.000	0.000
170	F	170	ALA	0	0.070	0.043	36.627	0.006	0.006	0.000	0.000	0.000	0.000
171	F	171	GLU	-1	-0.831	-0.905	38.504	-0.080	-0.080	0.000	0.000	0.000	0.000
172	F	172	LEU	0	-0.033	-0.027	38.761	0.005	0.005	0.000	0.000	0.000	0.000
173	F	173	GLU	-1	-0.933	-0.973	35.564	-0.111	-0.111	0.000	0.000	0.000	0.000
174	F	174	LYS	1	0.893	0.945	40.316	0.094	0.094	0.000	0.000	0.000	0.000
175	F	175	LEU	0	0.000	-0.003	43.759	0.004	0.004	0.000	0.000	0.000	0.000
176	F	176	VAL	0	-0.097	-0.054	40.656	0.004	0.004	0.000	0.000	0.000	0.000
177	F	177	ASP	-1	-0.908	-0.945	43.232	-0.071	-0.071	0.000	0.000	0.000	0.000
178	F	178	HIS	0	-0.058	-0.034	45.517	0.005	0.005	0.000	0.000	0.000	0.000
179	F	179	HIS	0	-0.041	-0.013	47.807	0.001	0.001	0.000	0.000	0.000	0.000
180	F	180	PRO	0	-0.029	-0.002	47.453	-0.001	-0.001	0.000	0.000	0.000	0.000
181	F	181	GLU	-1	-0.902	-0.955	48.489	-0.052	-0.052	0.000	0.000	0.000	0.000
182	F	182	GLY	0	-0.024	-0.020	49.205	0.000	0.000	0.000	0.000	0.000	0.000
183	F	183	LEU	0	0.037	0.031	47.563	0.002	0.002	0.000	0.000	0.000	0.000
184	F	184	SER	0	0.039	0.019	50.423	-0.001	-0.001	0.000	0.000	0.000	0.000
185	F	185	ALA	0	0.059	0.005	50.728	-0.002	-0.002	0.000	0.000	0.000	0.000
186	F	186	ARG	1	0.814	0.863	51.509	0.050	0.050	0.000	0.000	0.000	0.000
187	F	187	GLU	-1	-0.844	-0.910	51.719	-0.061	-0.061	0.000	0.000	0.000	0.000
188	F	188	ALA	0	0.014	0.004	47.379	-0.003	-0.003	0.000	0.000	0.000	0.000
189	F	189	VAL	0	-0.013	-0.010	47.730	-0.004	-0.004	0.000	0.000	0.000	0.000
190	F	190	LYS	1	0.891	0.958	49.164	0.053	0.053	0.000	0.000	0.000	0.000
191	F	191	GLN	0	0.011	-0.011	46.966	-0.005	-0.005	0.000	0.000	0.000	0.000
192	F	192	ALA	0	-0.011	-0.010	44.576	-0.004	-0.004	0.000	0.000	0.000	0.000
193	F	193	ALA	0	-0.004	-0.004	44.739	-0.005	-0.005	0.000	0.000	0.000	0.000
194	F	194	LYS	1	0.908	0.954	46.297	0.075	0.075	0.000	0.000	0.000	0.000
195	F	195	ILE	0	-0.003	0.003	40.843	-0.003	-0.003	0.000	0.000	0.000	0.000
196	F	196	ILE	0	-0.044	-0.024	40.186	-0.006	-0.006	0.000	0.000	0.000	0.000
197	F	197	TYR	0	0.015	-0.003	42.259	-0.003	-0.003	0.000	0.000	0.000	0.000
198	F	198	LEU	0	-0.005	0.002	42.313	-0.002	-0.002	0.000	0.000	0.000	0.000
199	F	199	ALA	0	-0.019	-0.012	37.875	-0.004	-0.004	0.000	0.000	0.000	0.000
200	F	200	HIS	1	0.806	0.893	38.323	0.106	0.106	0.000	0.000	0.000	0.000
201	F	201	GLU	-1	-0.754	-0.859	40.580	-0.100	-0.100	0.000	0.000	0.000	0.000
202	F	202	ASP	-1	-0.850	-0.913	35.032	-0.145	-0.145	0.000	0.000	0.000	0.000
203	F	203	ASN	0	-0.102	-0.076	35.714	-0.015	-0.015	0.000	0.000	0.000	0.000
204	F	204	LYS	1	0.820	0.892	38.274	0.103	0.103	0.000	0.000	0.000	0.000
205	F	205	GLU	-1	-0.851	-0.896	37.967	-0.128	-0.128	0.000	0.000	0.000	0.000
206	F	206	LYS	1	0.788	0.881	38.258	0.134	0.134	0.000	0.000	0.000	0.000
207	F	207	ASP	-1	-0.776	-0.884	42.579	-0.086	-0.086	0.000	0.000	0.000	0.000
208	F	208	PHE	0	-0.080	-0.049	43.254	-0.007	-0.007	0.000	0.000	0.000	0.000
209	F	209	GLU	-1	-0.750	-0.847	45.021	-0.081	-0.081	0.000	0.000	0.000	0.000
210	F	210	LEU	0	0.015	0.001	44.821	-0.005	-0.005	0.000	0.000	0.000	0.000
211	F	211	GLU	-1	-0.755	-0.867	43.989	-0.093	-0.093	0.000	0.000	0.000	0.000
212	F	212	ILE	0	0.057	0.013	44.875	-0.004	-0.004	0.000	0.000	0.000	0.000
213	F	213	SER	0	-0.065	-0.027	44.919	0.003	0.003	0.000	0.000	0.000	0.000
214	F	214	TRP	0	0.034	0.010	46.772	-0.002	-0.002	0.000	0.000	0.000	0.000
215	F	215	CYS	0	-0.077	-0.019	47.190	0.001	0.001	0.000	0.000	0.000	0.000
216	F	216	SER	0	-0.001	-0.028	48.938	-0.001	-0.001	0.000	0.000	0.000	0.000
217	F	217	LEU	0	0.011	0.005	51.766	0.001	0.001	0.000	0.000	0.000	0.000
218	F	218	SER	0	-0.039	-0.037	54.200	0.002	0.002	0.000	0.000	0.000	0.000
219	F	219	GLU	-1	-0.770	-0.862	54.442	-0.052	-0.052	0.000	0.000	0.000	0.000
220	F	220	THR	0	-0.090	-0.077	51.980	0.000	0.000	0.000	0.000	0.000	0.000
221	F	221	ASN	0	-0.003	0.001	54.884	0.001	0.001	0.000	0.000	0.000	0.000
222	F	222	GLY	0	0.007	0.009	51.814	0.001	0.001	0.000	0.000	0.000	0.000
223	F	223	LEU	0	-0.021	-0.009	50.709	-0.002	-0.002	0.000	0.000	0.000	0.000
224	F	224	HIS	0	-0.012	0.009	45.478	0.001	0.001	0.000	0.000	0.000	0.000
225	F	225	LYS	1	0.899	0.957	49.303	0.059	0.059	0.000	0.000	0.000	0.000
226	F	226	PHE	0	0.016	0.005	45.713	-0.002	-0.002	0.000	0.000	0.000	0.000
227	F	227	VAL	0	0.012	0.011	49.988	0.003	0.003	0.000	0.000	0.000	0.000
228	F	228	LYS	1	0.899	0.935	51.683	0.061	0.061	0.000	0.000	0.000	0.000
229	F	229	GLY	0	0.028	0.017	54.476	0.001	0.001	0.000	0.000	0.000	0.000
230	F	230	ASP	-1	-0.826	-0.915	56.896	-0.052	-0.052	0.000	0.000	0.000	0.000
231	F	231	LEU	0	-0.003	0.007	54.561	-0.001	-0.001	0.000	0.000	0.000	0.000
232	F	232	LEU	0	-0.041	-0.025	50.158	-0.002	-0.002	0.000	0.000	0.000	0.000
233	F	233	GLN	0	-0.028	-0.024	53.478	-0.003	-0.003	0.000	0.000	0.000	0.000
234	F	234	GLU	-1	-0.853	-0.927	55.835	-0.054	-0.054	0.000	0.000	0.000	0.000
235	F	235	ALA	0	-0.040	-0.021	50.994	0.000	0.000	0.000	0.000	0.000	0.000
236	F	236	ILE	0	-0.017	-0.009	50.860	-0.002	-0.002	0.000	0.000	0.000	0.000
237	F	237	ASP	-1	-0.806	-0.900	52.498	-0.060	-0.060	0.000	0.000	0.000	0.000
238	F	238	PHE	0	-0.033	-0.016	51.162	0.001	0.001	0.000	0.000	0.000	0.000
239	F	239	ALA	0	0.001	-0.010	48.850	0.000	0.000	0.000	0.000	0.000	0.000
240	F	240	GLN	0	-0.003	-0.007	50.612	-0.001	-0.001	0.000	0.000	0.000	0.000
241	F	241	LYS	1	0.864	0.946	52.709	0.060	0.060	0.000	0.000	0.000	0.000
242	F	242	GLU	-1	-0.906	-0.961	49.954	-0.064	-0.064	0.000	0.000	0.000	0.000
243	F	243	ILE	0	-0.079	-0.021	45.919	-0.002	-0.002	0.000	0.000	0.000	0.000
244	F	244	ASN	0	-0.070	-0.026	49.711	0.000	0.000	0.000	0.000	0.000	0.000

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