FMO DATABASE

FMODB ID: 899GY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3017414.93377
FMO2-HF: Nuclear repulsion	2924320.872066
FMO2-HF: Total energy	-93094.061704
FMO2-MP2: Total energy	-93369.848915

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.
-5.521	-2.232	0.439	-1.706	-2.021	0.014

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 : 0.010 / 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	F	3	GLY	0	0.070	0.031	3.820	0.780	1.949	-0.017	-0.611	-0.541	0.001
4	F	4	TYR	0	-0.015	-0.021	2.858	-5.909	-3.884	0.457	-1.084	-1.398	0.013
5	F	5	ASP	-1	-0.859	-0.888	8.260	-0.376	-0.376	0.000	0.000	0.000	0.000
6	F	6	LEU	0	-0.009	-0.002	9.650	0.004	0.004	0.000	0.000	0.000	0.000
7	F	7	SER	0	-0.050	-0.027	12.514	0.030	0.030	0.000	0.000	0.000	0.000
8	F	8	ASN	0	-0.051	-0.063	14.248	0.002	0.002	0.000	0.000	0.000	0.000
9	F	9	SER	0	-0.007	0.002	16.306	-0.008	-0.008	0.000	0.000	0.000	0.000
10	F	10	VAL	0	-0.034	-0.003	9.941	0.040	0.040	0.000	0.000	0.000	0.000
11	F	11	PHE	0	0.004	0.014	11.581	-0.088	-0.088	0.000	0.000	0.000	0.000
12	F	12	SER	0	-0.035	-0.054	7.900	0.290	0.290	0.000	0.000	0.000	0.000
13	F	13	PRO	0	-0.001	-0.014	4.124	-0.119	-0.024	-0.001	-0.011	-0.082	0.000
14	F	14	ASP	-1	-0.845	-0.883	7.255	-0.313	-0.313	0.000	0.000	0.000	0.000
15	F	15	GLY	0	-0.016	-0.004	10.355	-0.028	-0.028	0.000	0.000	0.000	0.000
16	F	16	ARG	1	0.762	0.865	11.592	0.239	0.239	0.000	0.000	0.000	0.000
17	F	17	ASN	0	0.069	0.032	12.357	0.066	0.066	0.000	0.000	0.000	0.000
18	F	18	PHE	0	0.066	0.016	9.498	-0.039	-0.039	0.000	0.000	0.000	0.000
19	F	19	GLN	0	0.021	0.015	14.102	-0.010	-0.010	0.000	0.000	0.000	0.000
20	F	20	VAL	0	-0.008	0.004	16.878	-0.006	-0.006	0.000	0.000	0.000	0.000
21	F	21	GLU	-1	-0.832	-0.890	15.414	-0.168	-0.168	0.000	0.000	0.000	0.000
22	F	22	TYR	0	-0.085	-0.084	12.845	-0.008	-0.008	0.000	0.000	0.000	0.000
23	F	23	ALA	0	-0.006	0.003	19.261	0.001	0.001	0.000	0.000	0.000	0.000
24	F	24	VAL	0	0.013	0.004	21.778	0.004	0.004	0.000	0.000	0.000	0.000
25	F	25	LYS	1	0.952	0.990	20.080	0.164	0.164	0.000	0.000	0.000	0.000
26	F	26	ALA	0	-0.005	0.000	23.533	0.002	0.002	0.000	0.000	0.000	0.000
27	F	27	VAL	0	-0.042	-0.017	25.948	0.005	0.005	0.000	0.000	0.000	0.000
28	F	28	GLU	-1	-0.973	-0.996	24.564	-0.103	-0.103	0.000	0.000	0.000	0.000
29	F	29	ASN	0	-0.023	-0.007	27.459	-0.006	-0.006	0.000	0.000	0.000	0.000
30	F	30	GLY	0	-0.025	-0.008	29.236	0.004	0.004	0.000	0.000	0.000	0.000
31	F	31	THR	0	-0.006	-0.005	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
32	F	32	THR	0	-0.059	0.008	34.777	0.001	0.001	0.000	0.000	0.000	0.000
33	F	33	SER	0	0.014	-0.027	35.732	0.004	0.004	0.000	0.000	0.000	0.000
34	F	34	ILE	0	0.013	0.000	36.817	-0.002	-0.002	0.000	0.000	0.000	0.000
35	F	35	GLY	0	-0.027	-0.020	39.150	0.003	0.003	0.000	0.000	0.000	0.000
36	F	36	ILE	0	0.006	0.005	40.881	-0.002	-0.002	0.000	0.000	0.000	0.000
37	F	37	LYS	1	0.934	0.979	42.968	0.006	0.006	0.000	0.000	0.000	0.000
38	F	38	CYS	0	-0.046	0.004	44.847	-0.001	-0.001	0.000	0.000	0.000	0.000
39	F	39	ASN	0	-0.015	-0.023	48.589	0.002	0.002	0.000	0.000	0.000	0.000
40	F	40	ASP	-1	-0.747	-0.852	50.937	-0.003	-0.003	0.000	0.000	0.000	0.000
41	F	41	GLY	0	0.000	-0.034	49.140	0.001	0.001	0.000	0.000	0.000	0.000
42	F	42	VAL	0	-0.055	-0.010	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
43	F	43	VAL	0	0.030	0.008	45.454	0.001	0.001	0.000	0.000	0.000	0.000
44	F	44	PHE	0	-0.038	-0.007	41.021	-0.001	-0.001	0.000	0.000	0.000	0.000
45	F	45	ALA	0	0.028	0.010	42.284	0.001	0.001	0.000	0.000	0.000	0.000
46	F	46	VAL	0	-0.030	-0.021	39.221	-0.001	-0.001	0.000	0.000	0.000	0.000
47	F	47	GLU	-1	-0.742	-0.849	38.570	-0.039	-0.039	0.000	0.000	0.000	0.000
48	F	48	LYS	1	0.799	0.899	40.382	0.016	0.016	0.000	0.000	0.000	0.000
49	F	49	LEU	0	0.035	0.019	37.488	0.001	0.001	0.000	0.000	0.000	0.000
50	F	50	ILE	0	-0.012	0.002	41.676	0.001	0.001	0.000	0.000	0.000	0.000
51	F	51	THR	0	-0.058	-0.025	41.196	-0.002	-0.002	0.000	0.000	0.000	0.000
52	F	52	SER	0	0.036	0.000	43.184	0.000	0.000	0.000	0.000	0.000	0.000
53	F	53	LYS	1	1.011	0.995	46.719	0.023	0.023	0.000	0.000	0.000	0.000
54	F	54	LEU	0	-0.006	-0.004	48.067	0.001	0.001	0.000	0.000	0.000	0.000
55	F	55	LEU	0	-0.046	-0.004	43.658	0.001	0.001	0.000	0.000	0.000	0.000
56	F	56	VAL	0	-0.011	-0.006	48.235	0.000	0.000	0.000	0.000	0.000	0.000
57	F	57	PRO	0	0.072	0.034	49.776	0.000	0.000	0.000	0.000	0.000	0.000
58	F	58	GLN	0	-0.034	-0.015	50.193	0.001	0.001	0.000	0.000	0.000	0.000
59	F	59	LYS	1	0.898	0.961	49.539	0.008	0.008	0.000	0.000	0.000	0.000
60	F	60	ASN	0	-0.023	-0.027	44.185	0.000	0.000	0.000	0.000	0.000	0.000
61	F	61	VAL	0	-0.010	0.009	44.833	-0.001	-0.001	0.000	0.000	0.000	0.000
62	F	62	LYS	1	0.893	0.950	37.409	0.025	0.025	0.000	0.000	0.000	0.000
63	F	63	ILE	0	-0.033	0.000	41.205	0.001	0.001	0.000	0.000	0.000	0.000
64	F	64	GLN	0	-0.006	0.017	39.767	0.001	0.001	0.000	0.000	0.000	0.000
65	F	65	VAL	0	0.022	0.029	43.340	0.000	0.000	0.000	0.000	0.000	0.000
66	F	66	VAL	0	0.014	-0.006	41.006	0.002	0.002	0.000	0.000	0.000	0.000
67	F	67	ASP	-1	-0.844	-0.917	44.448	0.011	0.011	0.000	0.000	0.000	0.000
68	F	68	ARG	1	0.926	0.945	47.422	-0.008	-0.008	0.000	0.000	0.000	0.000
69	F	69	HIS	0	0.020	0.008	46.290	-0.002	-0.002	0.000	0.000	0.000	0.000
70	F	70	ILE	0	0.011	0.023	41.978	-0.001	-0.001	0.000	0.000	0.000	0.000
71	F	71	GLY	0	0.002	0.008	43.839	0.000	0.000	0.000	0.000	0.000	0.000
72	F	72	CYS	0	-0.045	-0.035	38.570	0.001	0.001	0.000	0.000	0.000	0.000
73	F	73	VAL	0	0.025	0.014	38.161	0.000	0.000	0.000	0.000	0.000	0.000
74	F	74	TYR	0	0.001	-0.026	33.795	0.001	0.001	0.000	0.000	0.000	0.000
75	F	75	SER	0	0.001	0.020	32.517	0.001	0.001	0.000	0.000	0.000	0.000
76	F	76	GLY	0	0.054	0.029	30.267	0.000	0.000	0.000	0.000	0.000	0.000
77	F	77	LEU	0	-0.047	-0.023	26.852	0.001	0.001	0.000	0.000	0.000	0.000
78	F	78	ILE	0	0.042	0.006	31.157	0.005	0.005	0.000	0.000	0.000	0.000
79	F	79	PRO	0	-0.014	-0.014	33.050	0.003	0.003	0.000	0.000	0.000	0.000
80	F	80	ASP	-1	-0.688	-0.811	28.379	0.003	0.003	0.000	0.000	0.000	0.000
81	F	81	GLY	0	0.049	0.026	31.990	0.004	0.004	0.000	0.000	0.000	0.000
82	F	82	ARG	1	0.942	0.969	34.461	0.001	0.001	0.000	0.000	0.000	0.000
83	F	83	HIS	0	-0.040	-0.001	32.462	0.006	0.006	0.000	0.000	0.000	0.000
84	F	84	LEU	0	0.034	0.023	31.794	0.004	0.004	0.000	0.000	0.000	0.000
85	F	85	VAL	0	0.026	0.009	34.645	0.002	0.002	0.000	0.000	0.000	0.000
86	F	86	ASN	0	-0.063	-0.042	38.185	-0.001	-0.001	0.000	0.000	0.000	0.000
87	F	87	ARG	1	0.956	0.999	34.707	-0.039	-0.039	0.000	0.000	0.000	0.000
88	F	88	GLY	0	0.047	0.014	37.651	0.001	0.001	0.000	0.000	0.000	0.000
89	F	89	ARG	1	0.808	0.891	39.003	-0.007	-0.007	0.000	0.000	0.000	0.000
90	F	90	GLU	-1	-0.929	-0.957	39.216	0.029	0.029	0.000	0.000	0.000	0.000
91	F	91	GLU	-1	-0.880	-0.942	37.065	0.037	0.037	0.000	0.000	0.000	0.000
92	F	92	ALA	0	-0.011	-0.016	40.899	0.000	0.000	0.000	0.000	0.000	0.000
93	F	93	ALA	0	-0.014	-0.005	43.739	-0.001	-0.001	0.000	0.000	0.000	0.000
94	F	94	SER	0	-0.024	-0.006	42.862	0.000	0.000	0.000	0.000	0.000	0.000
95	F	95	PHE	0	0.024	0.005	43.314	0.000	0.000	0.000	0.000	0.000	0.000
96	F	96	LYS	1	0.889	0.953	45.493	-0.013	-0.013	0.000	0.000	0.000	0.000
97	F	97	LYS	1	0.906	0.954	48.482	-0.025	-0.025	0.000	0.000	0.000	0.000
98	F	98	LEU	0	-0.033	0.000	46.197	0.000	0.000	0.000	0.000	0.000	0.000
99	F	99	TYR	0	0.040	0.013	44.542	0.000	0.000	0.000	0.000	0.000	0.000
100	F	100	LYS	1	0.953	1.009	50.162	-0.015	-0.015	0.000	0.000	0.000	0.000
101	F	101	THR	0	-0.063	-0.061	49.407	-0.002	-0.002	0.000	0.000	0.000	0.000
102	F	102	PRO	0	0.000	-0.013	49.230	0.001	0.001	0.000	0.000	0.000	0.000
103	F	103	ILE	0	0.005	0.014	41.424	0.000	0.000	0.000	0.000	0.000	0.000
104	F	104	PRO	0	0.029	0.022	44.095	-0.002	-0.002	0.000	0.000	0.000	0.000
105	F	105	ILE	0	-0.005	0.021	40.869	0.002	0.002	0.000	0.000	0.000	0.000
106	F	106	PRO	0	0.043	0.021	39.411	0.001	0.001	0.000	0.000	0.000	0.000
107	F	107	ALA	0	0.002	0.005	38.481	0.002	0.002	0.000	0.000	0.000	0.000
108	F	108	PHE	0	-0.031	-0.029	38.739	0.003	0.003	0.000	0.000	0.000	0.000
109	F	109	ALA	0	0.014	-0.006	35.874	0.001	0.001	0.000	0.000	0.000	0.000
110	F	110	ASP	-1	-0.810	-0.899	33.400	0.039	0.039	0.000	0.000	0.000	0.000
111	F	111	ARG	1	0.865	0.951	33.722	-0.028	-0.028	0.000	0.000	0.000	0.000
112	F	112	LEU	0	-0.024	-0.008	33.624	0.003	0.003	0.000	0.000	0.000	0.000
113	F	113	GLY	0	0.050	0.019	30.474	0.002	0.002	0.000	0.000	0.000	0.000
114	F	114	GLN	0	-0.012	-0.016	29.200	0.010	0.010	0.000	0.000	0.000	0.000
115	F	115	TYR	0	-0.039	-0.018	29.316	0.009	0.009	0.000	0.000	0.000	0.000
116	F	116	VAL	0	-0.016	-0.004	26.446	0.005	0.005	0.000	0.000	0.000	0.000
117	F	117	GLN	0	0.100	0.050	23.326	-0.002	-0.002	0.000	0.000	0.000	0.000
118	F	118	ALA	0	0.047	0.043	24.294	0.013	0.013	0.000	0.000	0.000	0.000
119	F	119	HIS	1	0.761	0.875	24.804	-0.043	-0.043	0.000	0.000	0.000	0.000
120	F	120	THR	0	-0.048	-0.034	20.238	-0.003	-0.003	0.000	0.000	0.000	0.000
121	F	121	LEU	0	-0.015	0.007	19.724	0.020	0.020	0.000	0.000	0.000	0.000
122	F	122	TYR	0	0.014	-0.001	20.449	0.028	0.028	0.000	0.000	0.000	0.000
123	F	123	ASN	0	-0.019	-0.012	16.261	-0.052	-0.052	0.000	0.000	0.000	0.000
124	F	124	SER	0	0.030	0.025	18.992	-0.014	-0.014	0.000	0.000	0.000	0.000
125	F	125	VAL	0	-0.041	-0.013	22.059	-0.019	-0.019	0.000	0.000	0.000	0.000
126	F	126	ARG	1	0.843	0.907	21.495	0.004	0.004	0.000	0.000	0.000	0.000
127	F	127	PRO	0	0.038	0.015	20.349	0.000	0.000	0.000	0.000	0.000	0.000
128	F	128	PHE	0	-0.011	-0.015	23.475	-0.007	-0.007	0.000	0.000	0.000	0.000
129	F	129	GLY	0	0.046	0.014	25.774	-0.005	-0.005	0.000	0.000	0.000	0.000
130	F	130	VAL	0	-0.078	-0.049	26.962	-0.005	-0.005	0.000	0.000	0.000	0.000
131	F	131	SER	0	0.037	0.005	28.376	0.002	0.002	0.000	0.000	0.000	0.000
132	F	132	THR	0	-0.066	-0.048	30.342	-0.001	-0.001	0.000	0.000	0.000	0.000
133	F	133	ILE	0	0.010	0.015	33.751	0.002	0.002	0.000	0.000	0.000	0.000
134	F	134	PHE	0	-0.005	-0.013	34.604	0.001	0.001	0.000	0.000	0.000	0.000
135	F	135	GLY	0	0.020	0.010	39.244	0.000	0.000	0.000	0.000	0.000	0.000
136	F	136	GLY	0	0.008	-0.007	41.961	0.000	0.000	0.000	0.000	0.000	0.000
137	F	137	VAL	0	0.030	0.014	45.696	0.000	0.000	0.000	0.000	0.000	0.000
138	F	138	ASP	-1	-0.820	-0.924	45.876	0.009	0.009	0.000	0.000	0.000	0.000
139	F	139	LYS	1	0.919	0.948	49.005	-0.014	-0.014	0.000	0.000	0.000	0.000
140	F	140	ASN	0	-0.037	-0.019	47.721	0.000	0.000	0.000	0.000	0.000	0.000
141	F	141	GLY	0	0.077	0.057	48.367	0.000	0.000	0.000	0.000	0.000	0.000
142	F	142	ALA	0	0.011	0.019	46.870	0.001	0.001	0.000	0.000	0.000	0.000
143	F	143	HIS	0	-0.028	-0.023	41.766	0.000	0.000	0.000	0.000	0.000	0.000
144	F	144	LEU	0	-0.009	-0.002	39.055	0.000	0.000	0.000	0.000	0.000	0.000
145	F	145	TYR	0	-0.001	-0.004	35.490	0.001	0.001	0.000	0.000	0.000	0.000
146	F	146	MET	0	-0.020	0.008	31.240	-0.002	-0.002	0.000	0.000	0.000	0.000
147	F	147	LEU	0	-0.039	-0.007	29.418	0.002	0.002	0.000	0.000	0.000	0.000
148	F	148	GLU	-1	-0.827	-0.905	25.917	-0.032	-0.032	0.000	0.000	0.000	0.000
149	F	149	PRO	0	0.010	-0.005	23.522	0.009	0.009	0.000	0.000	0.000	0.000
150	F	150	SER	0	0.007	-0.001	22.083	0.009	0.009	0.000	0.000	0.000	0.000
151	F	151	GLY	0	0.007	0.003	23.361	0.013	0.013	0.000	0.000	0.000	0.000
152	F	152	SER	0	-0.022	-0.006	25.441	0.002	0.002	0.000	0.000	0.000	0.000
153	F	153	TYR	0	-0.038	-0.031	27.238	-0.007	-0.007	0.000	0.000	0.000	0.000
154	F	154	TRP	0	0.036	0.033	28.285	0.004	0.004	0.000	0.000	0.000	0.000
155	F	155	GLY	0	0.023	0.004	33.412	-0.001	-0.001	0.000	0.000	0.000	0.000
156	F	156	TYR	0	-0.051	-0.027	31.497	-0.001	-0.001	0.000	0.000	0.000	0.000
157	F	157	LYS	1	0.957	0.974	38.089	0.017	0.017	0.000	0.000	0.000	0.000
158	F	158	GLY	0	0.071	0.018	39.333	0.001	0.001	0.000	0.000	0.000	0.000
159	F	159	ALA	0	-0.039	-0.010	35.586	-0.001	-0.001	0.000	0.000	0.000	0.000
160	F	160	ALA	0	0.042	0.009	34.938	0.000	0.000	0.000	0.000	0.000	0.000
161	F	161	THR	0	0.026	0.001	30.546	-0.004	-0.004	0.000	0.000	0.000	0.000
162	F	162	GLY	0	0.039	0.026	31.183	0.002	0.002	0.000	0.000	0.000	0.000
163	F	163	LYS	1	0.898	0.955	31.574	0.063	0.063	0.000	0.000	0.000	0.000
164	F	164	GLY	0	0.090	0.058	32.722	-0.004	-0.004	0.000	0.000	0.000	0.000
165	F	165	ARG	1	0.848	0.923	27.416	0.080	0.080	0.000	0.000	0.000	0.000
166	F	166	GLN	0	0.029	-0.001	30.042	0.006	0.006	0.000	0.000	0.000	0.000
167	F	167	SER	0	0.068	0.038	34.052	0.001	0.001	0.000	0.000	0.000	0.000
168	F	168	ALA	0	0.023	0.013	37.021	0.003	0.003	0.000	0.000	0.000	0.000
169	F	169	LYS	1	0.941	0.960	30.401	0.051	0.051	0.000	0.000	0.000	0.000
170	F	170	ALA	0	0.056	0.043	36.948	0.002	0.002	0.000	0.000	0.000	0.000
171	F	171	GLU	-1	-0.906	-0.970	38.815	-0.032	-0.032	0.000	0.000	0.000	0.000
172	F	172	LEU	0	-0.061	-0.049	38.706	0.003	0.003	0.000	0.000	0.000	0.000
173	F	173	GLU	-1	-0.975	-0.992	36.122	-0.038	-0.038	0.000	0.000	0.000	0.000
174	F	174	LYS	1	0.956	0.988	40.831	0.038	0.038	0.000	0.000	0.000	0.000
175	F	175	LEU	0	-0.025	-0.010	44.184	0.002	0.002	0.000	0.000	0.000	0.000
176	F	176	VAL	0	-0.073	-0.038	41.470	0.002	0.002	0.000	0.000	0.000	0.000
177	F	177	ASP	-1	-0.934	-0.951	43.622	-0.025	-0.025	0.000	0.000	0.000	0.000
178	F	178	HIS	0	-0.047	-0.035	46.026	0.002	0.002	0.000	0.000	0.000	0.000
179	F	179	HIS	0	-0.021	0.000	48.399	0.000	0.000	0.000	0.000	0.000	0.000
180	F	180	PRO	0	-0.026	0.007	48.214	0.001	0.001	0.000	0.000	0.000	0.000
181	F	181	GLU	-1	-0.951	-0.994	49.290	-0.011	-0.011	0.000	0.000	0.000	0.000
182	F	182	GLY	0	-0.014	0.001	49.825	0.001	0.001	0.000	0.000	0.000	0.000
183	F	183	LEU	0	0.046	0.039	48.389	0.000	0.000	0.000	0.000	0.000	0.000
184	F	184	SER	0	0.047	0.015	51.132	0.001	0.001	0.000	0.000	0.000	0.000
185	F	185	ALA	0	0.076	0.017	51.428	-0.001	-0.001	0.000	0.000	0.000	0.000
186	F	186	ARG	1	0.905	0.936	52.177	0.007	0.007	0.000	0.000	0.000	0.000
187	F	187	GLU	-1	-0.897	-0.943	52.303	-0.016	-0.016	0.000	0.000	0.000	0.000
188	F	188	ALA	0	0.014	0.007	47.963	-0.001	-0.001	0.000	0.000	0.000	0.000
189	F	189	VAL	0	-0.025	-0.009	48.345	-0.001	-0.001	0.000	0.000	0.000	0.000
190	F	190	LYS	1	0.947	0.982	49.634	0.013	0.013	0.000	0.000	0.000	0.000
191	F	191	GLN	0	0.044	0.007	47.693	-0.003	-0.003	0.000	0.000	0.000	0.000
192	F	192	ALA	0	-0.014	-0.016	45.204	-0.002	-0.002	0.000	0.000	0.000	0.000
193	F	193	ALA	0	-0.006	-0.004	45.252	-0.002	-0.002	0.000	0.000	0.000	0.000
194	F	194	LYS	1	0.951	0.993	46.163	0.026	0.026	0.000	0.000	0.000	0.000
195	F	195	ILE	0	-0.004	0.007	41.225	-0.002	-0.002	0.000	0.000	0.000	0.000
196	F	196	ILE	0	-0.048	-0.022	41.092	-0.003	-0.003	0.000	0.000	0.000	0.000
197	F	197	TYR	0	0.007	-0.012	42.695	-0.002	-0.002	0.000	0.000	0.000	0.000
198	F	198	LEU	0	0.030	0.019	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
199	F	199	ALA	0	-0.067	-0.030	38.528	-0.003	-0.003	0.000	0.000	0.000	0.000
200	F	200	HIS	1	0.813	0.906	39.008	0.035	0.035	0.000	0.000	0.000	0.000
201	F	201	GLU	-1	-0.881	-0.958	40.974	-0.040	-0.040	0.000	0.000	0.000	0.000
202	F	202	ASP	-1	-0.902	-0.950	35.486	-0.061	-0.061	0.000	0.000	0.000	0.000
203	F	203	ASN	0	-0.106	-0.059	35.766	-0.006	-0.006	0.000	0.000	0.000	0.000
204	F	204	LYS	1	0.960	0.992	38.799	0.050	0.050	0.000	0.000	0.000	0.000
205	F	205	GLU	-1	-0.992	-0.985	37.253	-0.055	-0.055	0.000	0.000	0.000	0.000
206	F	206	LYS	1	0.924	0.963	39.106	0.044	0.044	0.000	0.000	0.000	0.000
207	F	207	ASP	-1	-0.841	-0.911	43.051	-0.028	-0.028	0.000	0.000	0.000	0.000
208	F	208	PHE	0	-0.095	-0.066	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
209	F	209	GLU	-1	-0.792	-0.901	45.071	-0.016	-0.016	0.000	0.000	0.000	0.000
210	F	210	LEU	0	0.015	0.013	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
211	F	211	GLU	-1	-0.782	-0.907	44.919	-0.011	-0.011	0.000	0.000	0.000	0.000
212	F	212	ILE	0	0.044	0.011	45.518	-0.001	-0.001	0.000	0.000	0.000	0.000
213	F	213	SER	0	-0.055	-0.019	45.499	0.002	0.002	0.000	0.000	0.000	0.000
214	F	214	TRP	0	0.039	0.006	47.293	-0.001	-0.001	0.000	0.000	0.000	0.000
215	F	215	CYS	0	-0.076	-0.025	47.854	0.001	0.001	0.000	0.000	0.000	0.000
216	F	216	SER	0	-0.021	-0.018	49.514	0.000	0.000	0.000	0.000	0.000	0.000
217	F	217	LEU	0	0.024	0.015	52.288	0.001	0.001	0.000	0.000	0.000	0.000
218	F	218	SER	0	-0.054	-0.045	54.794	0.000	0.000	0.000	0.000	0.000	0.000
219	F	219	GLU	-1	-0.851	-0.923	55.001	-0.006	-0.006	0.000	0.000	0.000	0.000
220	F	220	THR	0	-0.083	-0.053	52.765	0.000	0.000	0.000	0.000	0.000	0.000
221	F	221	ASN	0	-0.024	-0.015	55.756	0.001	0.001	0.000	0.000	0.000	0.000
222	F	222	GLY	0	0.001	0.014	52.470	0.001	0.001	0.000	0.000	0.000	0.000
223	F	223	LEU	0	-0.056	-0.021	51.594	0.001	0.001	0.000	0.000	0.000	0.000
224	F	224	HIS	0	0.001	0.003	45.999	0.000	0.000	0.000	0.000	0.000	0.000
225	F	225	LYS	1	0.935	0.961	49.908	0.003	0.003	0.000	0.000	0.000	0.000
226	F	226	PHE	0	0.001	-0.002	46.701	-0.001	-0.001	0.000	0.000	0.000	0.000
227	F	227	VAL	0	0.007	0.012	50.567	0.001	0.001	0.000	0.000	0.000	0.000
228	F	228	LYS	1	0.910	0.943	52.399	0.005	0.005	0.000	0.000	0.000	0.000
229	F	229	GLY	0	0.003	0.001	55.128	0.000	0.000	0.000	0.000	0.000	0.000
230	F	230	ASP	-1	-0.817	-0.917	57.691	-0.010	-0.010	0.000	0.000	0.000	0.000
231	F	231	LEU	0	-0.026	-0.006	55.173	0.000	0.000	0.000	0.000	0.000	0.000
232	F	232	LEU	0	-0.031	-0.023	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
233	F	233	GLN	0	0.007	0.008	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
234	F	234	GLU	-1	-0.900	-0.936	56.251	-0.013	-0.013	0.000	0.000	0.000	0.000
235	F	235	ALA	0	-0.041	-0.026	51.672	-0.001	-0.001	0.000	0.000	0.000	0.000
236	F	236	ILE	0	-0.026	-0.014	51.333	-0.001	-0.001	0.000	0.000	0.000	0.000
237	F	237	ASP	-1	-0.859	-0.943	52.987	-0.018	-0.018	0.000	0.000	0.000	0.000
238	F	238	PHE	0	-0.085	-0.046	51.336	-0.001	-0.001	0.000	0.000	0.000	0.000
239	F	239	ALA	0	0.020	0.005	49.323	-0.001	-0.001	0.000	0.000	0.000	0.000
240	F	240	GLN	0	0.021	0.006	50.981	-0.002	-0.002	0.000	0.000	0.000	0.000
241	F	241	LYS	1	0.894	0.948	53.001	0.018	0.018	0.000	0.000	0.000	0.000
242	F	242	GLU	-1	-0.966	-0.991	50.701	-0.024	-0.024	0.000	0.000	0.000	0.000
243	F	243	ILE	0	-0.068	-0.005	46.538	-0.001	-0.001	0.000	0.000	0.000	0.000
244	F	244	ASN	0	-0.037	-0.006	50.404	-0.003	-0.003	0.000	0.000	0.000	0.000

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