FMO DATABASE

FMODB ID: NNNZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3019610.373733
FMO2-HF: Nuclear repulsion	2926515.100624
FMO2-HF: Total energy	-93095.27311
FMO2-MP2: Total energy	-93371.085875

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.
-1.295	2.667	0.893	-2.42	-2.436	0.003

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 : 0.039 / q_NPA : 0.024

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	0.071	0.033	3.820	-0.635	1.350	-0.017	-1.163	-0.806	0.005
4	F	4	TYR	0	-0.010	-0.018	2.179	-0.632	1.242	0.911	-1.241	-1.544	-0.002
5	F	5	ASP	-1	-0.859	-0.893	7.781	-1.188	-1.188	0.000	0.000	0.000	0.000
6	F	6	LEU	0	0.000	0.013	9.862	0.241	0.241	0.000	0.000	0.000	0.000
7	F	7	SER	0	-0.030	-0.019	12.221	0.199	0.199	0.000	0.000	0.000	0.000
8	F	8	ASN	0	-0.050	-0.063	13.601	-0.096	-0.096	0.000	0.000	0.000	0.000
9	F	9	SER	0	-0.014	0.000	15.539	-0.043	-0.043	0.000	0.000	0.000	0.000
10	F	10	VAL	0	-0.022	0.001	9.061	0.048	0.048	0.000	0.000	0.000	0.000
11	F	11	PHE	0	-0.001	0.010	11.040	-0.036	-0.036	0.000	0.000	0.000	0.000
12	F	12	SER	0	-0.029	-0.045	7.560	-0.107	-0.107	0.000	0.000	0.000	0.000
13	F	13	PRO	0	-0.003	-0.015	4.118	0.208	0.311	-0.001	-0.016	-0.086	0.000
14	F	14	ASP	-1	-0.829	-0.871	7.237	-0.883	-0.883	0.000	0.000	0.000	0.000
15	F	15	GLY	0	-0.012	-0.001	10.341	0.130	0.130	0.000	0.000	0.000	0.000
16	F	16	ARG	1	0.753	0.838	11.570	0.970	0.970	0.000	0.000	0.000	0.000
17	F	17	ASN	0	0.065	0.028	12.136	-0.139	-0.139	0.000	0.000	0.000	0.000
18	F	18	PHE	0	0.058	0.009	10.227	0.037	0.037	0.000	0.000	0.000	0.000
19	F	19	GLN	0	0.009	0.000	13.986	0.155	0.155	0.000	0.000	0.000	0.000
20	F	20	VAL	0	-0.014	0.001	16.497	0.078	0.078	0.000	0.000	0.000	0.000
21	F	21	GLU	-1	-0.835	-0.880	15.478	-0.666	-0.666	0.000	0.000	0.000	0.000
22	F	22	TYR	0	-0.077	-0.075	12.845	0.072	0.072	0.000	0.000	0.000	0.000
23	F	23	ALA	0	-0.004	0.004	19.252	0.048	0.048	0.000	0.000	0.000	0.000
24	F	24	VAL	0	0.011	-0.001	21.761	0.041	0.041	0.000	0.000	0.000	0.000
25	F	25	LYS	1	0.883	0.938	20.287	0.423	0.423	0.000	0.000	0.000	0.000
26	F	26	ALA	0	-0.007	-0.003	23.519	0.028	0.028	0.000	0.000	0.000	0.000
27	F	27	VAL	0	-0.040	-0.014	25.948	0.027	0.027	0.000	0.000	0.000	0.000
28	F	28	GLU	-1	-0.840	-0.895	24.025	-0.295	-0.295	0.000	0.000	0.000	0.000
29	F	29	ASN	0	-0.008	0.001	27.440	0.023	0.023	0.000	0.000	0.000	0.000
30	F	30	GLY	0	0.004	0.019	29.236	0.016	0.016	0.000	0.000	0.000	0.000
31	F	31	THR	0	-0.066	-0.047	32.133	0.003	0.003	0.000	0.000	0.000	0.000
32	F	32	THR	0	-0.060	-0.003	34.762	-0.005	-0.005	0.000	0.000	0.000	0.000
33	F	33	SER	0	0.002	-0.010	35.771	0.009	0.009	0.000	0.000	0.000	0.000
34	F	34	ILE	0	0.027	-0.002	36.801	-0.007	-0.007	0.000	0.000	0.000	0.000
35	F	35	GLY	0	-0.027	-0.017	39.134	0.003	0.003	0.000	0.000	0.000	0.000
36	F	36	ILE	0	0.018	0.005	40.864	-0.002	-0.002	0.000	0.000	0.000	0.000
37	F	37	LYS	1	0.901	0.961	43.050	0.086	0.086	0.000	0.000	0.000	0.000
38	F	38	CYS	0	-0.038	0.007	44.830	0.001	0.001	0.000	0.000	0.000	0.000
39	F	39	ASN	0	0.001	-0.018	48.572	-0.001	-0.001	0.000	0.000	0.000	0.000
40	F	40	ASP	-1	-0.765	-0.842	50.920	-0.059	-0.059	0.000	0.000	0.000	0.000
41	F	41	GLY	0	0.000	-0.033	49.121	0.001	0.001	0.000	0.000	0.000	0.000
42	F	42	VAL	0	-0.054	-0.010	43.673	-0.002	-0.002	0.000	0.000	0.000	0.000
43	F	43	VAL	0	0.028	0.008	45.434	0.003	0.003	0.000	0.000	0.000	0.000
44	F	44	PHE	0	-0.032	-0.005	40.870	-0.005	-0.005	0.000	0.000	0.000	0.000
45	F	45	ALA	0	0.030	0.010	42.269	0.005	0.005	0.000	0.000	0.000	0.000
46	F	46	VAL	0	-0.022	-0.021	39.175	-0.008	-0.008	0.000	0.000	0.000	0.000
47	F	47	GLU	-1	-0.684	-0.797	38.319	-0.129	-0.129	0.000	0.000	0.000	0.000
48	F	48	LYS	1	0.738	0.846	40.367	0.087	0.087	0.000	0.000	0.000	0.000
49	F	49	LEU	0	0.022	0.012	37.548	0.006	0.006	0.000	0.000	0.000	0.000
50	F	50	ILE	0	-0.015	-0.001	41.676	-0.001	-0.001	0.000	0.000	0.000	0.000
51	F	51	THR	0	-0.019	-0.013	40.916	0.000	0.000	0.000	0.000	0.000	0.000
52	F	52	SER	0	0.026	0.000	43.184	0.003	0.003	0.000	0.000	0.000	0.000
53	F	53	LYS	1	0.941	0.964	46.719	0.077	0.077	0.000	0.000	0.000	0.000
54	F	54	LEU	0	0.004	0.007	48.116	0.002	0.002	0.000	0.000	0.000	0.000
55	F	55	LEU	0	-0.059	-0.008	43.619	0.000	0.000	0.000	0.000	0.000	0.000
56	F	56	VAL	0	-0.005	-0.007	48.235	0.002	0.002	0.000	0.000	0.000	0.000
57	F	57	PRO	0	0.080	0.035	49.776	-0.003	-0.003	0.000	0.000	0.000	0.000
58	F	58	GLN	0	-0.058	-0.035	50.174	0.003	0.003	0.000	0.000	0.000	0.000
59	F	59	LYS	1	0.901	0.966	49.628	0.069	0.069	0.000	0.000	0.000	0.000
60	F	60	ASN	0	-0.008	-0.020	44.256	-0.003	-0.003	0.000	0.000	0.000	0.000
61	F	61	VAL	0	-0.007	0.010	44.804	-0.003	-0.003	0.000	0.000	0.000	0.000
62	F	62	LYS	1	0.880	0.945	37.868	0.129	0.129	0.000	0.000	0.000	0.000
63	F	63	ILE	0	-0.039	-0.007	40.980	-0.004	-0.004	0.000	0.000	0.000	0.000
64	F	64	GLN	0	-0.006	-0.002	39.508	-0.001	-0.001	0.000	0.000	0.000	0.000
65	F	65	VAL	0	0.022	0.029	43.054	-0.001	-0.001	0.000	0.000	0.000	0.000
66	F	66	VAL	0	0.015	-0.002	40.541	-0.001	-0.001	0.000	0.000	0.000	0.000
67	F	67	ASP	-1	-0.825	-0.904	44.008	-0.067	-0.067	0.000	0.000	0.000	0.000
68	F	68	ARG	1	0.941	0.965	46.930	0.059	0.059	0.000	0.000	0.000	0.000
69	F	69	HIS	0	0.007	0.001	46.184	0.002	0.002	0.000	0.000	0.000	0.000
70	F	70	ILE	0	0.009	0.019	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
71	F	71	GLY	0	0.009	0.016	43.625	0.001	0.001	0.000	0.000	0.000	0.000
72	F	72	CYS	0	-0.049	-0.034	38.353	-0.004	-0.004	0.000	0.000	0.000	0.000
73	F	73	VAL	0	0.028	0.012	38.305	0.004	0.004	0.000	0.000	0.000	0.000
74	F	74	TYR	0	0.025	0.002	33.649	-0.006	-0.006	0.000	0.000	0.000	0.000
75	F	75	SER	0	-0.014	0.011	32.412	0.008	0.008	0.000	0.000	0.000	0.000
76	F	76	GLY	0	0.070	0.032	30.170	-0.012	-0.012	0.000	0.000	0.000	0.000
77	F	77	LEU	0	-0.041	-0.018	26.796	0.014	0.014	0.000	0.000	0.000	0.000
78	F	78	ILE	0	0.048	0.009	31.098	0.004	0.004	0.000	0.000	0.000	0.000
79	F	79	PRO	0	-0.011	-0.012	32.940	0.006	0.006	0.000	0.000	0.000	0.000
80	F	80	ASP	-1	-0.711	-0.810	28.035	-0.221	-0.221	0.000	0.000	0.000	0.000
81	F	81	GLY	0	0.066	0.034	31.626	0.002	0.002	0.000	0.000	0.000	0.000
82	F	82	ARG	1	0.931	0.966	34.070	0.121	0.121	0.000	0.000	0.000	0.000
83	F	83	HIS	0	-0.017	0.014	32.202	0.005	0.005	0.000	0.000	0.000	0.000
84	F	84	LEU	0	0.030	0.020	31.404	0.007	0.007	0.000	0.000	0.000	0.000
85	F	85	VAL	0	0.026	0.013	34.089	0.008	0.008	0.000	0.000	0.000	0.000
86	F	86	ASN	0	-0.057	-0.044	37.713	0.011	0.011	0.000	0.000	0.000	0.000
87	F	87	ARG	1	0.890	0.954	34.028	0.115	0.115	0.000	0.000	0.000	0.000
88	F	88	GLY	0	0.059	0.014	36.943	0.006	0.006	0.000	0.000	0.000	0.000
89	F	89	ARG	1	0.801	0.886	38.417	0.102	0.102	0.000	0.000	0.000	0.000
90	F	90	GLU	-1	-0.888	-0.930	38.025	-0.095	-0.095	0.000	0.000	0.000	0.000
91	F	91	GLU	-1	-0.837	-0.896	36.570	-0.098	-0.098	0.000	0.000	0.000	0.000
92	F	92	ALA	0	-0.008	-0.014	40.189	0.005	0.005	0.000	0.000	0.000	0.000
93	F	93	ALA	0	-0.017	-0.007	43.122	0.005	0.005	0.000	0.000	0.000	0.000
94	F	94	SER	0	-0.018	-0.004	42.057	0.006	0.006	0.000	0.000	0.000	0.000
95	F	95	PHE	0	0.027	0.004	42.277	0.004	0.004	0.000	0.000	0.000	0.000
96	F	96	LYS	1	0.876	0.934	44.805	0.068	0.068	0.000	0.000	0.000	0.000
97	F	97	LYS	1	0.912	0.957	47.685	0.057	0.057	0.000	0.000	0.000	0.000
98	F	98	LEU	0	-0.036	-0.001	45.269	0.003	0.003	0.000	0.000	0.000	0.000
99	F	99	TYR	0	0.043	0.013	43.795	0.001	0.001	0.000	0.000	0.000	0.000
100	F	100	LYS	1	0.958	1.009	49.484	0.049	0.049	0.000	0.000	0.000	0.000
101	F	101	THR	0	-0.049	-0.048	48.595	0.000	0.000	0.000	0.000	0.000	0.000
102	F	102	PRO	0	-0.022	-0.029	48.693	-0.002	-0.002	0.000	0.000	0.000	0.000
103	F	103	ILE	0	-0.008	0.014	40.851	0.001	0.001	0.000	0.000	0.000	0.000
104	F	104	PRO	0	0.023	0.017	43.755	-0.001	-0.001	0.000	0.000	0.000	0.000
105	F	105	ILE	0	-0.016	0.008	40.627	-0.004	-0.004	0.000	0.000	0.000	0.000
106	F	106	PRO	0	0.034	0.021	39.181	-0.006	-0.006	0.000	0.000	0.000	0.000
107	F	107	ALA	0	-0.003	0.002	38.157	-0.005	-0.005	0.000	0.000	0.000	0.000
108	F	108	PHE	0	-0.030	-0.027	38.275	-0.004	-0.004	0.000	0.000	0.000	0.000
109	F	109	ALA	0	0.016	-0.003	35.686	-0.006	-0.006	0.000	0.000	0.000	0.000
110	F	110	ASP	-1	-0.782	-0.853	32.995	-0.132	-0.132	0.000	0.000	0.000	0.000
111	F	111	ARG	1	0.837	0.915	33.214	0.085	0.085	0.000	0.000	0.000	0.000
112	F	112	LEU	0	-0.026	-0.006	33.276	-0.005	-0.005	0.000	0.000	0.000	0.000
113	F	113	GLY	0	0.049	0.022	30.078	-0.012	-0.012	0.000	0.000	0.000	0.000
114	F	114	GLN	0	-0.022	-0.029	28.697	-0.021	-0.021	0.000	0.000	0.000	0.000
115	F	115	TYR	0	-0.048	-0.030	28.621	-0.009	-0.009	0.000	0.000	0.000	0.000
116	F	116	VAL	0	-0.023	-0.015	26.049	-0.009	-0.009	0.000	0.000	0.000	0.000
117	F	117	GLN	0	0.093	0.042	22.149	-0.004	-0.004	0.000	0.000	0.000	0.000
118	F	118	ALA	0	0.044	0.038	23.603	-0.020	-0.020	0.000	0.000	0.000	0.000
119	F	119	HIS	1	0.768	0.881	23.967	0.199	0.199	0.000	0.000	0.000	0.000
120	F	120	THR	0	-0.047	-0.027	19.656	-0.030	-0.030	0.000	0.000	0.000	0.000
121	F	121	LEU	0	-0.011	0.015	18.941	-0.032	-0.032	0.000	0.000	0.000	0.000
122	F	122	TYR	0	0.001	-0.008	19.508	0.008	0.008	0.000	0.000	0.000	0.000
123	F	123	ASN	0	-0.004	-0.007	16.081	0.013	0.013	0.000	0.000	0.000	0.000
124	F	124	SER	0	0.010	0.017	18.383	-0.010	-0.010	0.000	0.000	0.000	0.000
125	F	125	VAL	0	-0.034	-0.010	21.492	0.023	0.023	0.000	0.000	0.000	0.000
126	F	126	ARG	1	0.840	0.898	20.929	0.230	0.230	0.000	0.000	0.000	0.000
127	F	127	PRO	0	0.043	0.018	19.854	0.037	0.037	0.000	0.000	0.000	0.000
128	F	128	PHE	0	-0.015	-0.006	22.896	0.011	0.011	0.000	0.000	0.000	0.000
129	F	129	GLY	0	0.034	0.003	25.447	-0.017	-0.017	0.000	0.000	0.000	0.000
130	F	130	VAL	0	-0.078	-0.051	26.691	0.014	0.014	0.000	0.000	0.000	0.000
131	F	131	SER	0	0.038	0.003	28.467	-0.014	-0.014	0.000	0.000	0.000	0.000
132	F	132	THR	0	-0.068	-0.049	30.275	0.012	0.012	0.000	0.000	0.000	0.000
133	F	133	ILE	0	0.005	0.012	33.618	0.000	0.000	0.000	0.000	0.000	0.000
134	F	134	PHE	0	0.001	-0.011	34.376	0.006	0.006	0.000	0.000	0.000	0.000
135	F	135	GLY	0	0.024	0.008	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
136	F	136	GLY	0	0.012	-0.005	41.828	0.001	0.001	0.000	0.000	0.000	0.000
137	F	137	VAL	0	0.020	0.009	45.552	-0.001	-0.001	0.000	0.000	0.000	0.000
138	F	138	ASP	-1	-0.795	-0.907	45.418	-0.073	-0.073	0.000	0.000	0.000	0.000
139	F	139	LYS	1	0.928	0.961	48.775	0.057	0.057	0.000	0.000	0.000	0.000
140	F	140	ASN	0	-0.035	-0.017	46.448	0.004	0.004	0.000	0.000	0.000	0.000
141	F	141	GLY	0	0.073	0.051	48.297	-0.002	-0.002	0.000	0.000	0.000	0.000
142	F	142	ALA	0	0.023	0.029	46.905	-0.001	-0.001	0.000	0.000	0.000	0.000
143	F	143	HIS	0	-0.045	-0.043	41.768	-0.004	-0.004	0.000	0.000	0.000	0.000
144	F	144	LEU	0	-0.009	0.008	39.048	0.000	0.000	0.000	0.000	0.000	0.000
145	F	145	TYR	0	0.007	-0.001	35.498	0.000	0.000	0.000	0.000	0.000	0.000
146	F	146	MET	0	-0.046	0.000	31.270	0.003	0.003	0.000	0.000	0.000	0.000
147	F	147	LEU	0	-0.031	-0.003	29.104	0.000	0.000	0.000	0.000	0.000	0.000
148	F	148	GLU	-1	-0.810	-0.893	25.957	-0.219	-0.219	0.000	0.000	0.000	0.000
149	F	149	PRO	0	0.012	-0.003	23.315	0.005	0.005	0.000	0.000	0.000	0.000
150	F	150	SER	0	0.014	0.000	21.928	0.001	0.001	0.000	0.000	0.000	0.000
151	F	151	GLY	0	0.003	0.003	23.109	0.005	0.005	0.000	0.000	0.000	0.000
152	F	152	SER	0	-0.018	-0.005	25.333	0.020	0.020	0.000	0.000	0.000	0.000
153	F	153	TYR	0	-0.069	-0.067	27.122	0.001	0.001	0.000	0.000	0.000	0.000
154	F	154	TRP	0	0.036	0.030	28.032	0.011	0.011	0.000	0.000	0.000	0.000
155	F	155	GLY	0	0.019	0.002	33.393	0.000	0.000	0.000	0.000	0.000	0.000
156	F	156	TYR	0	-0.049	-0.027	31.326	-0.002	-0.002	0.000	0.000	0.000	0.000
157	F	157	LYS	1	0.969	0.986	38.071	0.090	0.090	0.000	0.000	0.000	0.000
158	F	158	GLY	0	0.059	0.010	39.320	0.005	0.005	0.000	0.000	0.000	0.000
159	F	159	ALA	0	-0.045	-0.012	35.629	-0.005	-0.005	0.000	0.000	0.000	0.000
160	F	160	ALA	0	0.045	0.012	34.929	0.006	0.006	0.000	0.000	0.000	0.000
161	F	161	THR	0	0.027	-0.007	30.459	-0.013	-0.013	0.000	0.000	0.000	0.000
162	F	162	GLY	0	0.050	0.031	31.158	0.012	0.012	0.000	0.000	0.000	0.000
163	F	163	LYS	1	0.856	0.925	31.514	0.185	0.185	0.000	0.000	0.000	0.000
164	F	164	GLY	0	0.076	0.048	32.710	-0.003	-0.003	0.000	0.000	0.000	0.000
165	F	165	ARG	1	0.792	0.878	26.913	0.238	0.238	0.000	0.000	0.000	0.000
166	F	166	GLN	0	0.048	0.013	30.920	0.004	0.004	0.000	0.000	0.000	0.000
167	F	167	SER	0	0.044	0.030	34.041	0.006	0.006	0.000	0.000	0.000	0.000
168	F	168	ALA	0	0.018	0.009	37.018	0.007	0.007	0.000	0.000	0.000	0.000
169	F	169	LYS	1	0.939	0.964	30.662	0.181	0.181	0.000	0.000	0.000	0.000
170	F	170	ALA	0	0.065	0.047	36.935	0.005	0.005	0.000	0.000	0.000	0.000
171	F	171	GLU	-1	-0.833	-0.912	38.804	-0.085	-0.085	0.000	0.000	0.000	0.000
172	F	172	LEU	0	-0.044	-0.041	39.192	0.005	0.005	0.000	0.000	0.000	0.000
173	F	173	GLU	-1	-0.965	-0.988	36.034	-0.120	-0.120	0.000	0.000	0.000	0.000
174	F	174	LYS	1	0.886	0.940	40.818	0.098	0.098	0.000	0.000	0.000	0.000
175	F	175	LEU	0	-0.015	-0.006	44.175	0.004	0.004	0.000	0.000	0.000	0.000
176	F	176	VAL	0	-0.071	-0.042	41.513	0.003	0.003	0.000	0.000	0.000	0.000
177	F	177	ASP	-1	-0.929	-0.949	43.798	-0.079	-0.079	0.000	0.000	0.000	0.000
178	F	178	HIS	0	-0.051	-0.035	46.013	0.005	0.005	0.000	0.000	0.000	0.000
179	F	179	HIS	0	-0.029	-0.004	48.387	0.001	0.001	0.000	0.000	0.000	0.000
180	F	180	PRO	0	-0.026	0.004	48.209	-0.002	-0.002	0.000	0.000	0.000	0.000
181	F	181	GLU	-1	-0.925	-0.978	49.276	-0.059	-0.059	0.000	0.000	0.000	0.000
182	F	182	GLY	0	-0.041	-0.012	49.809	0.000	0.000	0.000	0.000	0.000	0.000
183	F	183	LEU	0	0.036	0.032	48.448	0.001	0.001	0.000	0.000	0.000	0.000
184	F	184	SER	0	0.050	0.019	51.116	-0.001	-0.001	0.000	0.000	0.000	0.000
185	F	185	ALA	0	0.057	0.007	51.412	-0.002	-0.002	0.000	0.000	0.000	0.000
186	F	186	ARG	1	0.835	0.866	52.160	0.053	0.053	0.000	0.000	0.000	0.000
187	F	187	GLU	-1	-0.852	-0.928	52.280	-0.065	-0.065	0.000	0.000	0.000	0.000
188	F	188	ALA	0	0.013	0.007	47.972	-0.002	-0.002	0.000	0.000	0.000	0.000
189	F	189	VAL	0	-0.021	-0.010	48.329	-0.004	-0.004	0.000	0.000	0.000	0.000
190	F	190	LYS	1	0.887	0.952	49.618	0.056	0.056	0.000	0.000	0.000	0.000
191	F	191	GLN	0	0.029	0.000	47.646	-0.003	-0.003	0.000	0.000	0.000	0.000
192	F	192	ALA	0	-0.025	-0.018	45.187	-0.004	-0.004	0.000	0.000	0.000	0.000
193	F	193	ALA	0	-0.008	-0.008	45.238	-0.005	-0.005	0.000	0.000	0.000	0.000
194	F	194	LYS	1	0.904	0.959	46.632	0.080	0.080	0.000	0.000	0.000	0.000
195	F	195	ILE	0	0.005	0.010	41.280	-0.003	-0.003	0.000	0.000	0.000	0.000
196	F	196	ILE	0	-0.044	-0.022	40.861	-0.005	-0.005	0.000	0.000	0.000	0.000
197	F	197	TYR	0	0.021	-0.002	42.683	-0.003	-0.003	0.000	0.000	0.000	0.000
198	F	198	LEU	0	0.001	0.003	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
199	F	199	ALA	0	-0.040	-0.016	38.510	-0.003	-0.003	0.000	0.000	0.000	0.000
200	F	200	HIS	1	0.810	0.904	38.996	0.106	0.106	0.000	0.000	0.000	0.000
201	F	201	GLU	-1	-0.811	-0.898	40.677	-0.098	-0.098	0.000	0.000	0.000	0.000
202	F	202	ASP	-1	-0.897	-0.948	35.346	-0.146	-0.146	0.000	0.000	0.000	0.000
203	F	203	ASN	0	-0.120	-0.082	36.154	-0.012	-0.012	0.000	0.000	0.000	0.000
204	F	204	LYS	1	0.874	0.922	38.799	0.104	0.104	0.000	0.000	0.000	0.000
205	F	205	GLU	-1	-0.871	-0.909	38.226	-0.125	-0.125	0.000	0.000	0.000	0.000
206	F	206	LYS	1	0.803	0.893	38.571	0.130	0.130	0.000	0.000	0.000	0.000
207	F	207	ASP	-1	-0.814	-0.914	43.051	-0.085	-0.085	0.000	0.000	0.000	0.000
208	F	208	PHE	0	-0.070	-0.040	43.465	-0.006	-0.006	0.000	0.000	0.000	0.000
209	F	209	GLU	-1	-0.770	-0.868	45.072	-0.081	-0.081	0.000	0.000	0.000	0.000
210	F	210	LEU	0	0.018	0.011	45.277	-0.005	-0.005	0.000	0.000	0.000	0.000
211	F	211	GLU	-1	-0.766	-0.879	44.590	-0.095	-0.095	0.000	0.000	0.000	0.000
212	F	212	ILE	0	0.045	0.013	45.501	-0.004	-0.004	0.000	0.000	0.000	0.000
213	F	213	SER	0	-0.055	-0.017	45.489	0.003	0.003	0.000	0.000	0.000	0.000
214	F	214	TRP	0	0.048	0.012	47.275	-0.003	-0.003	0.000	0.000	0.000	0.000
215	F	215	CYS	0	-0.075	-0.026	47.717	0.003	0.003	0.000	0.000	0.000	0.000
216	F	216	SER	0	-0.009	-0.018	49.486	-0.001	-0.001	0.000	0.000	0.000	0.000
217	F	217	LEU	0	0.021	0.012	52.265	0.001	0.001	0.000	0.000	0.000	0.000
218	F	218	SER	0	-0.051	-0.050	54.734	0.002	0.002	0.000	0.000	0.000	0.000
219	F	219	GLU	-1	-0.779	-0.850	55.005	-0.055	-0.055	0.000	0.000	0.000	0.000
220	F	220	THR	0	-0.094	-0.081	52.640	0.001	0.001	0.000	0.000	0.000	0.000
221	F	221	ASN	0	-0.014	-0.010	55.588	0.001	0.001	0.000	0.000	0.000	0.000
222	F	222	GLY	0	0.003	0.013	52.321	0.001	0.001	0.000	0.000	0.000	0.000
223	F	223	LEU	0	-0.052	-0.018	51.364	-0.002	-0.002	0.000	0.000	0.000	0.000
224	F	224	HIS	0	0.002	0.013	45.896	0.002	0.002	0.000	0.000	0.000	0.000
225	F	225	LYS	1	0.924	0.964	49.698	0.062	0.062	0.000	0.000	0.000	0.000
226	F	226	PHE	0	0.004	-0.006	46.495	-0.001	-0.001	0.000	0.000	0.000	0.000
227	F	227	VAL	0	0.015	0.016	50.683	0.004	0.004	0.000	0.000	0.000	0.000
228	F	228	LYS	1	0.914	0.945	52.382	0.063	0.063	0.000	0.000	0.000	0.000
229	F	229	GLY	0	0.012	0.004	55.109	0.001	0.001	0.000	0.000	0.000	0.000
230	F	230	ASP	-1	-0.834	-0.925	57.674	-0.054	-0.054	0.000	0.000	0.000	0.000
231	F	231	LEU	0	-0.014	0.001	55.115	0.000	0.000	0.000	0.000	0.000	0.000
232	F	232	LEU	0	-0.038	-0.026	50.751	-0.002	-0.002	0.000	0.000	0.000	0.000
233	F	233	GLN	0	-0.016	-0.017	53.936	-0.003	-0.003	0.000	0.000	0.000	0.000
234	F	234	GLU	-1	-0.849	-0.907	56.237	-0.057	-0.057	0.000	0.000	0.000	0.000
235	F	235	ALA	0	-0.040	-0.026	51.685	0.000	0.000	0.000	0.000	0.000	0.000
236	F	236	ILE	0	-0.022	-0.014	51.241	-0.003	-0.003	0.000	0.000	0.000	0.000
237	F	237	ASP	-1	-0.830	-0.914	52.973	-0.061	-0.061	0.000	0.000	0.000	0.000
238	F	238	PHE	0	-0.047	-0.027	51.482	0.001	0.001	0.000	0.000	0.000	0.000
239	F	239	ALA	0	0.007	-0.003	49.324	0.000	0.000	0.000	0.000	0.000	0.000
240	F	240	GLN	0	0.011	0.004	50.969	-0.001	-0.001	0.000	0.000	0.000	0.000
241	F	241	LYS	1	0.881	0.952	52.990	0.062	0.062	0.000	0.000	0.000	0.000
242	F	242	GLU	-1	-0.952	-0.990	50.740	-0.066	-0.066	0.000	0.000	0.000	0.000
243	F	243	ILE	0	-0.063	-0.010	46.379	-0.001	-0.001	0.000	0.000	0.000	0.000
244	F	244	ASN	0	-0.056	-0.013	50.393	-0.001	-0.001	0.000	0.000	0.000	0.000

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