FMO DATABASE

FMODB ID: QVQVY

Calculation Name: 3PT5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PT5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-24

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5284386.986509
FMO2-HF: Nuclear repulsion	5155336.624616
FMO2-HF: Total energy	-129050.361893
FMO2-MP2: Total energy	-129426.498179

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-0.13	2.005	0.204	-0.661	-1.678	0.003

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.016

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	6	SER	0	-0.058	-0.027	3.607	1.789	3.114	-0.013	-0.398	-0.914	0.002
4	A	7	PRO	0	-0.023	-0.016	5.506	-0.095	-0.095	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.810	-0.888	8.422	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.078	-0.032	11.843	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	10	TYR	0	-0.011	-0.017	8.788	0.204	0.204	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.042	0.019	14.056	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.007	-0.014	16.120	0.035	0.035	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.006	0.005	18.347	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.012	-0.002	19.964	0.010	0.010	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.014	0.008	21.296	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.044	0.004	23.854	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.034	0.020	27.177	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	GLN	0	0.050	0.020	30.395	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.034	-0.003	29.940	0.006	0.006	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.022	-0.015	29.381	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.013	0.028	27.062	0.009	0.009	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.024	0.002	24.691	0.011	0.011	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.003	-0.006	23.196	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.009	-0.028	25.239	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.006	0.030	26.880	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.761	-0.882	27.184	0.061	0.061	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.041	0.034	28.291	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.038	-0.004	24.310	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.057	0.029	20.567	0.012	0.012	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.003	-0.017	20.163	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.030	-0.017	15.801	0.026	0.026	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.912	-0.955	14.645	0.151	0.151	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.880	0.941	15.777	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.863	-0.943	15.866	0.233	0.233	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.766	-0.841	16.873	0.212	0.212	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.029	0.038	11.904	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.024	0.013	9.773	0.083	0.083	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.073	0.040	5.979	0.103	0.103	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.002	-0.011	2.976	-0.956	-0.224	0.218	-0.260	-0.691	0.001
37	A	40	ARG	1	0.889	0.935	5.003	-1.656	-1.578	-0.001	-0.003	-0.073	0.000
38	A	41	ILE	0	-0.019	0.008	7.100	-0.366	-0.366	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.898	0.958	5.479	-0.560	-0.560	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.023	0.003	11.228	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.028	-0.013	14.302	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.014	0.000	16.317	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.735	0.832	17.891	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.020	0.019	20.892	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.028	0.011	20.953	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	49	HIS	0	-0.016	-0.018	19.062	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.010	-0.022	13.598	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.045	0.041	14.860	0.034	0.034	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.009	0.007	18.841	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.039	0.026	20.781	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.022	0.003	17.017	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	55	PRO	0	-0.001	-0.023	13.485	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.008	0.007	16.487	0.021	0.021	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.079	-0.018	15.960	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	58	HIS	0	-0.039	-0.013	17.785	0.005	0.005	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.061	0.036	18.845	0.013	0.013	0.000	0.000	0.000	0.000
57	A	60	ASN	0	0.027	-0.010	18.999	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.829	-0.898	14.866	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.030	-0.015	10.220	0.034	0.034	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.016	0.001	10.976	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.000	-0.018	8.491	0.091	0.091	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.002	0.034	10.497	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	66	THR	0	0.026	0.005	12.778	0.030	0.030	0.000	0.000	0.000	0.000
64	A	67	HIS	0	0.005	-0.017	15.180	0.029	0.029	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.019	0.019	18.453	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.025	-0.016	18.499	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.047	0.026	17.893	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.821	-0.911	20.654	0.122	0.122	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.017	-0.018	23.912	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	73	GLN	0	0.015	0.020	27.027	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.857	-0.927	24.713	0.052	0.052	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.025	-0.020	25.144	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	76	GLN	0	0.012	-0.020	18.947	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.032	-0.003	23.994	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	TYR	0	-0.037	0.007	26.997	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.038	0.022	24.547	0.014	0.014	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.012	0.012	27.072	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.002	-0.005	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.044	-0.015	29.685	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.016	0.002	24.840	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.028	-0.008	24.072	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.037	0.015	18.976	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	86	HIS	0	0.032	0.008	21.631	0.006	0.006	0.000	0.000	0.000	0.000
84	A	87	GLN	0	0.007	0.010	18.162	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.050	-0.038	15.794	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.029	-0.025	17.937	0.012	0.012	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.039	-0.012	16.865	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.036	0.017	22.204	0.013	0.013	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.043	-0.034	24.683	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.010	-0.003	21.575	0.009	0.009	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.016	-0.018	21.893	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.022	0.017	21.120	0.014	0.014	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.015	0.008	19.101	0.020	0.020	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.018	-0.006	13.216	0.037	0.037	0.000	0.000	0.000	0.000
95	A	98	HIS	0	-0.002	-0.024	16.065	0.058	0.058	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.017	0.013	18.531	0.016	0.016	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.012	0.007	14.531	0.021	0.021	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.843	0.893	11.872	-0.438	-0.438	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.792	0.874	14.923	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.024	0.008	16.889	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.024	-0.001	9.130	0.019	0.019	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.039	-0.024	13.247	0.040	0.040	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.035	-0.020	14.498	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.070	-0.006	12.107	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.000	-0.007	13.672	0.048	0.048	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.860	-0.933	8.955	0.783	0.783	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.102	-0.050	8.422	0.326	0.326	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.017	0.025	9.991	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.016	-0.003	9.949	0.294	0.294	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.017	0.001	10.713	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.054	-0.020	12.199	0.044	0.044	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.031	0.006	14.441	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.011	-0.016	17.162	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.029	0.016	18.657	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	CYS	0	-0.007	-0.007	21.723	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.045	0.001	24.825	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.881	0.919	27.412	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.046	0.034	30.245	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.030	-0.016	32.244	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.007	-0.004	32.972	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.044	-0.036	35.725	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	PHE	0	-0.004	-0.008	36.096	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.079	-0.034	40.253	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.004	-0.005	41.888	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.033	0.021	39.824	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.020	-0.021	38.345	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.829	-0.939	38.554	0.035	0.035	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.020	0.014	36.362	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.027	-0.039	35.488	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	TYR	0	0.046	0.035	27.538	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.005	0.014	30.143	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.863	-0.952	29.488	0.021	0.021	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.862	0.945	26.445	0.024	0.024	0.000	0.000	0.000	0.000
134	A	137	HIS	0	-0.043	-0.049	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.036	0.034	26.583	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.039	-0.038	27.794	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.022	-0.004	29.617	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	HIS	0	0.067	0.017	28.917	0.007	0.007	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.878	-0.918	32.104	0.028	0.028	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.023	0.046	32.806	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	CYS	0	-0.058	-0.045	33.672	0.005	0.005	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.895	0.962	36.046	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.004	-0.013	29.486	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.065	0.001	36.337	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.075	-0.048	37.123	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.896	-0.944	36.684	0.035	0.035	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.026	0.030	35.919	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.021	-0.017	33.779	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.007	-0.001	30.631	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.019	-0.034	30.696	0.009	0.009	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.016	-0.015	31.101	0.003	0.003	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.758	-0.837	26.527	0.064	0.064	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.026	0.008	26.564	0.007	0.007	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.017	-0.006	26.550	0.010	0.010	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.056	-0.037	26.812	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.847	0.906	20.200	-0.088	-0.088	0.000	0.000	0.000	0.000
157	A	160	THR	0	0.005	0.002	22.053	0.016	0.016	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.890	0.938	22.782	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.010	0.010	21.392	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.005	-0.007	18.528	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.030	-0.011	18.522	0.017	0.017	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.017	0.005	20.827	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.816	0.924	15.722	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.016	0.000	14.132	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.049	0.034	17.930	0.021	0.021	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.025	-0.016	16.928	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.040	-0.015	15.774	0.066	0.066	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.916	0.971	18.248	-0.191	-0.191	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.009	-0.008	19.759	0.025	0.025	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.006	-0.003	18.967	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.036	0.024	22.852	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.041	-0.013	24.020	0.012	0.012	0.000	0.000	0.000	0.000
173	A	176	CYS	0	-0.048	0.000	23.913	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	TRP	0	0.021	-0.004	26.316	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.011	0.011	29.073	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	GLN	0	0.068	0.015	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.055	0.045	34.061	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.787	-0.869	34.975	0.075	0.075	0.000	0.000	0.000	0.000
179	A	182	PHE	0	-0.001	-0.014	38.308	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.701	-0.832	39.843	0.048	0.048	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.054	-0.008	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	MET	0	-0.045	-0.009	41.554	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.048	-0.017	44.365	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	SER	0	0.031	-0.007	47.139	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.902	-0.938	47.593	0.035	0.035	0.000	0.000	0.000	0.000
186	A	189	TYR	0	0.033	0.026	45.484	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.014	-0.004	45.521	0.002	0.002	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.048	-0.038	46.421	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	HIS	1	0.866	0.942	37.927	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.018	-0.012	41.794	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.017	0.003	42.002	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	HIS	0	0.009	0.018	40.959	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.007	-0.005	34.074	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ASN	0	0.086	0.036	37.728	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	HIS	1	0.910	0.954	39.111	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.004	0.027	33.055	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.026	0.021	33.920	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.911	-0.980	34.966	0.052	0.052	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.058	-0.026	36.473	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.074	0.040	26.933	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.803	0.888	32.026	-0.085	-0.085	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.907	0.958	33.504	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.829	-0.880	32.244	0.048	0.048	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.016	-0.015	26.717	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.918	0.964	29.708	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.008	-0.004	29.978	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.018	0.001	25.717	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	211	HIS	0	0.082	0.037	27.096	0.013	0.013	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.024	-0.009	26.775	0.009	0.009	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.105	-0.070	20.879	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.027	-0.014	23.769	0.018	0.018	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.025	-0.003	23.146	0.007	0.007	0.000	0.000	0.000	0.000
213	A	216	ASN	0	-0.024	-0.008	26.487	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.038	0.020	30.150	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	THR	0	0.024	-0.012	31.693	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.906	-0.930	32.045	0.075	0.075	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.005	0.000	27.634	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.031	0.027	27.392	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	222	TRP	0	-0.035	-0.007	28.423	0.007	0.007	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.011	0.002	26.169	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	224	CYS	0	-0.025	-0.013	29.429	0.003	0.003	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.022	0.011	31.112	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.748	-0.856	31.948	0.075	0.075	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.051	-0.051	33.640	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	THR	0	-0.047	-0.040	34.469	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	TRP	0	0.032	-0.012	36.847	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	230	TYR	0	0.012	0.017	39.677	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	TRP	0	-0.014	-0.031	37.155	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.882	0.935	38.549	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.853	-0.901	42.847	0.051	0.051	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.077	-0.035	44.618	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	235	PHE	0	-0.022	-0.003	43.872	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.060	0.042	45.916	0.002	0.002	0.000	0.000	0.000	0.000
234	A	237	HIS	0	0.030	0.019	47.342	0.002	0.002	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.047	0.020	45.697	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.058	-0.065	39.156	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.943	-0.963	43.248	0.051	0.051	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.011	-0.006	45.218	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	ILE	0	-0.068	-0.046	39.854	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	TYR	0	0.011	-0.011	35.767	0.003	0.003	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.061	0.050	40.124	0.004	0.004	0.000	0.000	0.000	0.000
242	A	245	ASN	0	-0.046	-0.033	40.556	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.053	-0.045	36.337	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.044	-0.013	37.607	0.004	0.004	0.000	0.000	0.000	0.000
245	A	248	ASN	0	-0.039	-0.008	39.984	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.031	-0.017	39.407	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.004	0.000	41.379	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.060	-0.022	37.904	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.040	0.028	37.244	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	ASN	0	-0.028	-0.029	32.634	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.002	0.008	33.158	0.005	0.005	0.000	0.000	0.000	0.000
252	A	255	ILE	0	-0.004	-0.007	30.904	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.022	0.013	32.657	0.005	0.005	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.010	-0.004	29.166	0.003	0.003	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.865	-0.926	32.508	0.095	0.095	0.000	0.000	0.000	0.000
256	A	259	PHE	0	0.002	-0.014	29.382	0.007	0.007	0.000	0.000	0.000	0.000
257	A	260	GLN	0	-0.046	-0.023	33.360	0.001	0.001	0.000	0.000	0.000	0.000
258	A	261	GLN	0	0.037	0.023	36.631	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	GLN	0	0.019	-0.009	40.227	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.008	0.002	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	264	ALA	0	-0.048	0.002	39.776	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.847	0.896	40.230	-0.053	-0.053	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.005	-0.001	37.250	0.003	0.003	0.000	0.000	0.000	0.000
264	A	267	LEU	0	0.001	-0.017	31.723	0.002	0.002	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.010	-0.012	32.469	0.004	0.004	0.000	0.000	0.000	0.000
266	A	269	ASN	0	0.039	0.001	31.227	0.005	0.005	0.000	0.000	0.000	0.000
267	A	270	ALA	0	-0.007	0.007	34.103	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.008	0.001	36.516	0.002	0.002	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.916	-0.960	36.917	0.059	0.059	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.797	-0.870	36.144	0.072	0.072	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.848	-0.893	30.642	0.098	0.098	0.000	0.000	0.000	0.000
272	A	275	PRO	0	-0.028	-0.009	33.231	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.800	-0.916	31.102	0.071	0.071	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.886	-0.934	28.058	0.102	0.102	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.018	-0.013	28.587	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.117	-0.049	28.595	0.001	0.001	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.029	-0.019	23.934	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	GLY	0	-0.007	0.003	24.148	0.005	0.005	0.000	0.000	0.000	0.000
279	A	282	TYR	0	-0.081	-0.056	25.400	0.002	0.002	0.000	0.000	0.000	0.000
280	A	283	TYR	0	0.014	0.013	26.947	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	284	GLY	0	0.064	0.037	28.987	0.004	0.004	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.029	-0.063	31.028	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.009	-0.006	32.948	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	287	TYR	0	-0.023	-0.006	33.090	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.759	0.878	27.898	-0.066	-0.066	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.024	-0.014	35.116	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	290	PRO	0	0.007	-0.019	37.223	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.973	-0.975	37.020	0.026	0.026	0.000	0.000	0.000	0.000
289	A	292	ASN	0	0.035	0.017	32.850	0.002	0.002	0.000	0.000	0.000	0.000
290	A	293	TRP	0	0.002	0.020	32.791	0.004	0.004	0.000	0.000	0.000	0.000
291	A	294	THR	0	-0.037	-0.027	30.969	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.043	-0.028	34.011	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.010	0.001	37.261	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.007	0.001	40.151	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.912	0.952	34.997	-0.051	-0.051	0.000	0.000	0.000	0.000
296	A	299	SER	0	0.055	0.033	36.315	0.004	0.004	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.039	-0.013	37.334	0.003	0.003	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.047	0.025	31.886	0.006	0.006	0.000	0.000	0.000	0.000
299	A	302	PHE	0	0.023	0.005	29.911	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	303	SER	0	0.054	0.038	30.024	0.004	0.004	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.012	-0.027	24.990	0.007	0.007	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.017	0.024	25.187	0.014	0.014	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.022	0.006	26.547	0.010	0.010	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.763	0.886	24.274	-0.108	-0.108	0.000	0.000	0.000	0.000
305	A	308	ARG	1	0.802	0.875	21.123	-0.142	-0.142	0.000	0.000	0.000	0.000
306	A	309	GLY	0	-0.010	0.011	22.743	0.018	0.018	0.000	0.000	0.000	0.000
307	A	310	ILE	0	0.065	0.030	25.432	0.009	0.009	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.006	0.011	26.098	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.026	-0.040	21.797	0.008	0.008	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.851	-0.897	23.773	0.215	0.215	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.847	0.916	25.160	-0.122	-0.122	0.000	0.000	0.000	0.000
312	A	315	PHE	0	-0.017	-0.022	24.710	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.024	-0.003	20.450	0.003	0.003	0.000	0.000	0.000	0.000
314	A	317	GLU	-1	-0.885	-0.946	23.445	0.157	0.157	0.000	0.000	0.000	0.000
315	A	318	ALA	0	0.031	0.013	26.350	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.032	-0.014	22.264	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.030	-0.024	20.540	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	321	GLN	0	-0.014	0.001	24.513	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	322	PHE	0	0.006	0.006	27.612	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	323	TRP	0	-0.048	-0.046	24.358	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	324	ARG	1	0.914	0.968	22.774	-0.214	-0.214	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.882	-0.909	27.593	0.110	0.110	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.771	0.878	29.388	-0.130	-0.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)