FMO DATABASE

FMODB ID: YZ2J2

Calculation Name: 5HFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HFT

Chain ID: A

ChEMBL ID:

UniProt ID: A6T9C8

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3959646.811833
FMO2-HF: Nuclear repulsion	3842020.72327
FMO2-HF: Total energy	-117626.088563
FMO2-MP2: Total energy	-117971.937152

3D Structure Molmil

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
0.126	2.294	-0.004	-1.159	-1.005	0.005

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.015

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	5	ASN	0	-0.020	-0.010	3.868	-1.623	0.545	-0.004	-1.159	-1.005	0.005
4	A	6	VAL	0	0.022	0.004	5.696	0.604	0.604	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.065	-0.050	8.373	-0.152	-0.152	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.027	-0.010	12.003	0.066	0.066	0.000	0.000	0.000	0.000
7	A	9	HIS	0	0.003	0.018	15.152	0.013	0.013	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.046	0.027	16.296	0.037	0.037	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.030	0.007	10.051	-0.120	-0.120	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.032	0.019	14.392	0.074	0.074	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.000	0.017	11.886	-0.120	-0.120	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.038	0.023	14.264	0.098	0.098	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.008	-0.001	14.933	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.038	0.020	16.439	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.050	0.018	13.895	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.026	0.013	15.630	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.025	0.023	19.178	0.018	0.018	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.025	-0.031	14.607	0.030	0.030	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.022	-0.016	14.654	0.039	0.039	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.018	-0.033	18.660	0.021	0.021	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.011	-0.002	19.408	0.025	0.025	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.007	-0.011	15.493	0.021	0.021	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.030	-0.009	19.369	0.017	0.017	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.039	0.021	22.561	0.021	0.021	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.010	-0.002	19.131	0.015	0.015	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.892	0.947	16.718	0.440	0.440	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.836	-0.877	22.966	-0.207	-0.207	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.001	0.013	25.451	0.019	0.019	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.002	0.007	26.579	0.021	0.021	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.021	-0.014	25.551	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.045	-0.001	22.048	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.010	0.011	23.613	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.809	-0.906	26.385	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.007	0.005	22.295	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	MET	0	0.015	0.012	20.052	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.007	-0.002	23.973	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.024	0.022	25.061	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.028	-0.014	21.207	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.015	-0.009	23.048	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.008	-0.005	25.426	0.008	0.008	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.007	-0.004	23.348	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.020	-0.023	20.283	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.005	0.031	23.640	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.049	-0.019	26.883	0.014	0.014	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.026	-0.016	21.285	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.075	-0.059	17.518	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.069	0.047	24.524	0.009	0.009	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.015	-0.001	23.402	0.020	0.020	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.077	-0.049	22.058	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.064	-0.040	24.964	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.080	0.031	27.403	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.014	-0.012	29.940	0.005	0.005	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.016	0.006	32.922	0.007	0.007	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.047	0.022	32.085	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.798	-0.882	31.882	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.034	-0.028	28.592	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.035	-0.014	27.122	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.005	-0.010	25.993	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.036	0.005	23.979	0.013	0.013	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.007	0.005	24.660	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.042	0.015	23.204	0.012	0.012	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.040	-0.013	25.300	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.026	-0.025	25.369	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.938	-0.961	26.445	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.020	-0.002	29.172	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.889	-0.947	29.290	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.064	-0.026	27.020	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.017	-0.006	29.034	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.006	0.000	29.594	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.062	-0.038	30.425	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.784	-0.860	30.873	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.025	-0.003	31.708	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.022	-0.018	33.315	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.028	0.016	34.807	0.004	0.004	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.023	-0.019	38.235	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.007	-0.002	41.358	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.014	0.017	43.680	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.025	-0.053	46.215	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.022	-0.002	49.466	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.039	-0.001	46.486	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.020	-0.020	48.516	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.020	-0.007	49.895	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.901	-0.953	51.508	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.031	0.003	50.711	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.037	-0.038	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.035	0.014	50.794	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.002	0.006	53.649	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.039	-0.016	47.854	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.868	0.918	48.099	0.017	0.017	0.000	0.000	0.000	0.000
90	A	92	HIS	0	-0.042	-0.020	42.230	0.003	0.003	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.052	0.040	42.174	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.023	0.010	42.310	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.026	-0.004	37.876	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.776	0.869	34.647	0.055	0.055	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.089	0.051	40.480	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.011	-0.004	42.622	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	GLN	0	0.046	0.020	44.511	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.006	0.023	39.807	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.030	0.000	40.124	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.023	-0.006	40.764	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.008	-0.003	37.946	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.031	-0.012	39.456	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.015	0.025	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.077	0.049	35.264	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.003	-0.004	29.713	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.007	0.007	32.325	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.037	-0.037	34.341	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.064	0.003	32.284	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.018	-0.006	28.766	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.014	-0.008	32.411	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.811	-0.864	34.379	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.025	0.012	29.793	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.007	-0.017	31.194	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.839	0.912	33.229	0.073	0.073	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.070	0.037	31.405	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	SER	0	0.029	0.019	30.411	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.850	0.934	31.824	0.078	0.078	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.917	-0.942	35.160	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.040	-0.021	29.612	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.035	-0.010	30.610	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.027	-0.017	32.699	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.793	0.871	29.137	0.133	0.133	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.048	0.019	32.755	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.006	0.008	28.829	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.007	-0.007	33.226	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.053	0.023	33.869	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.026	0.003	33.634	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.732	0.826	25.998	0.216	0.216	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.003	0.000	28.690	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.020	0.008	28.936	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.010	0.007	30.246	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.809	-0.867	24.638	-0.266	-0.266	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.007	0.009	27.675	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.017	-0.001	28.941	0.007	0.007	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.019	0.019	30.209	0.007	0.007	0.000	0.000	0.000	0.000
136	A	138	TYR	0	0.009	-0.020	22.883	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.017	0.012	28.583	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.818	-0.896	31.806	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.851	-0.909	31.468	-0.158	-0.158	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.008	0.005	29.775	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	ILE	0	-0.014	0.002	24.992	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.026	-0.023	21.823	0.016	0.016	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.016	0.006	23.794	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.027	0.012	21.212	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.040	0.003	20.673	0.021	0.021	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.008	0.004	20.899	0.024	0.024	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.092	0.050	22.921	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.020	0.025	25.894	0.017	0.017	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.051	0.022	25.094	0.012	0.012	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.028	0.005	26.443	0.014	0.014	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.029	-0.029	28.154	0.010	0.010	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.002	-0.006	30.414	0.009	0.009	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.080	-0.064	29.243	0.008	0.008	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.941	0.974	30.153	0.107	0.107	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.005	0.023	34.139	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.813	-0.912	36.292	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.870	-0.895	36.630	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.018	-0.030	34.319	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.812	0.899	38.607	0.060	0.060	0.000	0.000	0.000	0.000
160	A	162	HIS	0	0.021	0.005	40.635	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.048	-0.013	39.604	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.030	0.001	41.913	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.031	0.027	41.194	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.016	-0.003	34.308	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.038	-0.052	37.823	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.836	-0.905	39.542	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.083	-0.042	35.355	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.042	-0.022	31.657	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.047	-0.007	33.598	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.007	-0.011	33.875	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.003	-0.009	36.784	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.019	0.021	39.055	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.964	-0.979	35.866	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.032	0.006	31.151	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.009	0.014	29.688	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.946	0.956	27.496	0.143	0.143	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.034	0.018	24.002	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.004	0.008	24.178	0.006	0.006	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.070	-0.044	24.861	0.013	0.013	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.852	0.913	27.425	0.169	0.169	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.030	0.019	29.036	0.010	0.010	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.830	0.906	30.178	0.130	0.130	0.000	0.000	0.000	0.000
183	A	185	GLN	0	0.038	0.016	29.737	0.013	0.013	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.090	0.034	34.327	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.021	0.015	37.424	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.015	0.015	31.440	0.003	0.003	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.083	0.030	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.037	-0.005	35.768	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.003	-0.010	36.827	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.010	0.001	31.687	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.830	0.879	35.689	0.115	0.115	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.018	0.024	38.216	0.003	0.003	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.006	0.009	35.029	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.043	-0.024	35.908	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.077	-0.047	37.559	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.878	-0.947	41.423	-0.076	-0.076	0.000	0.000	0.000	0.000
197	A	199	GLY	0	-0.008	0.012	39.341	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.005	-0.012	34.189	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.739	-0.862	37.888	-0.068	-0.068	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.005	0.009	40.772	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.009	-0.012	36.842	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	TYR	0	-0.060	-0.059	37.125	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.762	0.844	42.238	0.064	0.064	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.022	0.022	45.564	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.092	0.037	46.031	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.054	-0.019	39.109	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.043	0.027	43.801	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.925	-0.961	44.789	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.943	0.976	42.075	0.082	0.082	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.034	-0.015	40.239	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.030	0.014	44.347	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	GLN	0	-0.035	-0.019	47.495	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.002	0.002	45.578	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.017	-0.019	42.581	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.016	0.015	46.659	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.050	-0.026	49.252	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.039	-0.019	44.216	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.003	0.006	48.114	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	MET	0	-0.050	-0.019	42.368	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.029	0.005	45.341	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.032	-0.030	42.511	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.019	-0.028	46.895	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.057	0.003	47.330	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.021	0.020	48.193	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.765	-0.838	45.550	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.034	-0.007	42.141	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	229	GLN	0	0.010	-0.003	44.147	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.017	0.004	46.573	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	HIS	0	-0.033	0.000	37.503	0.004	0.004	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.814	0.883	40.116	0.060	0.060	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.006	0.020	34.973	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.842	0.901	36.616	0.054	0.054	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.887	0.917	34.641	0.052	0.052	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.021	0.024	33.581	0.004	0.004	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.058	0.027	34.449	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.067	-0.035	29.336	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.030	0.032	30.689	0.006	0.006	0.000	0.000	0.000	0.000
238	A	240	THR	0	-0.009	-0.019	29.162	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.008	0.006	25.749	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	GLN	0	0.047	0.044	27.485	0.011	0.011	0.000	0.000	0.000	0.000
241	A	243	HIS	0	-0.023	-0.013	23.283	0.013	0.013	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.004	-0.016	26.930	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	245	GLN	0	-0.089	-0.056	21.639	0.016	0.016	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.002	0.009	23.634	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.022	-0.016	25.164	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.010	0.006	21.573	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	TRP	0	0.054	0.012	24.552	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.056	-0.039	23.984	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.008	0.007	26.999	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.002	-0.005	29.224	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.051	0.028	31.370	0.004	0.004	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.050	0.024	34.323	0.003	0.003	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.028	-0.022	35.236	0.005	0.005	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.043	-0.022	32.057	0.003	0.003	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.026	0.004	30.247	0.002	0.002	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.004	0.000	30.372	0.006	0.006	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.026	0.004	30.603	0.006	0.006	0.000	0.000	0.000	0.000
258	A	260	SER	0	-0.011	0.002	25.961	0.011	0.011	0.000	0.000	0.000	0.000
259	A	261	LEU	0	0.023	0.008	26.199	0.011	0.011	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.028	0.013	28.118	0.011	0.011	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.021	-0.009	25.195	0.009	0.009	0.000	0.000	0.000	0.000
262	A	264	LEU	0	0.003	0.012	22.087	0.015	0.015	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.052	0.014	25.625	0.013	0.013	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.092	-0.026	28.837	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.028	-0.032	23.986	0.007	0.007	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.761	-0.869	25.441	0.150	0.150	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.778	0.886	26.618	-0.099	-0.099	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.040	-0.018	28.713	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.783	0.891	26.168	-0.199	-0.199	0.000	0.000	0.000	0.000
270	A	272	MET	0	0.008	0.011	22.318	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	273	ALA	0	-0.006	-0.015	20.561	0.023	0.023	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.871	-0.903	20.883	0.262	0.262	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.003	-0.028	21.015	0.029	0.029	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.902	-0.952	21.968	0.256	0.256	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.890	-0.944	18.696	0.350	0.350	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.045	0.042	20.826	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	279	GLN	0	-0.002	-0.015	23.450	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.009	-0.010	19.272	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.001	0.003	21.556	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	282	HIS	0	-0.041	-0.013	23.084	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.886	0.946	25.715	-0.141	-0.141	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.052	0.030	21.438	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.011	0.017	25.554	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.813	-0.897	27.812	0.080	0.080	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.039	0.016	27.958	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.025	-0.033	27.430	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	289	LYS	1	0.775	0.877	29.985	-0.098	-0.098	0.000	0.000	0.000	0.000
288	A	290	ARG	1	0.808	0.898	33.134	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.020	0.018	31.276	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	292	PHE	0	-0.010	-0.017	30.747	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	293	ALA	0	-0.016	-0.008	35.236	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.003	0.012	34.875	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.822	0.890	36.005	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.792	-0.858	38.090	0.018	0.018	0.000	0.000	0.000	0.000
295	A	297	ALA	0	-0.005	-0.016	41.303	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	HIS	0	-0.031	-0.015	40.327	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.004	0.024	40.587	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.082	-0.049	43.644	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.824	-0.924	44.547	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.044	-0.037	40.689	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.886	0.960	41.224	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	304	HIS	0	0.016	0.004	42.427	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.015	-0.013	38.020	0.001	0.001	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.908	-0.947	42.130	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	307	VAL	0	-0.059	-0.033	44.597	0.000	0.000	0.000	0.000	0.000	0.000
306	A	308	ASP	-1	-0.870	-0.920	41.874	0.003	0.003	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.035	-0.015	42.360	0.001	0.001	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.015	-0.017	35.173	0.002	0.002	0.000	0.000	0.000	0.000
309	A	311	GLN	0	-0.018	0.000	32.907	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	LEU	0	0.011	-0.006	36.111	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.035	-0.009	31.144	0.005	0.005	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.001	0.004	32.885	0.002	0.002	0.000	0.000	0.000	0.000
313	A	315	PRO	0	0.062	0.017	31.518	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.845	-0.923	33.966	0.069	0.069	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.033	-0.004	36.843	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.045	-0.012	31.655	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	319	GLN	0	-0.007	-0.018	33.421	0.009	0.009	0.000	0.000	0.000	0.000
318	A	320	PRO	0	0.015	0.014	35.742	0.003	0.003	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.022	-0.012	35.270	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.007	0.005	31.842	0.004	0.004	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.787	-0.903	33.382	0.097	0.097	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.116	-0.040	34.543	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)