FMO DATABASE

FMODB ID: N97YQ

Calculation Name: 5GKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GKV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ABH2

Base Structure: X-ray

Registration Date: 2023-06-26

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6027547.889563
FMO2-HF: Nuclear repulsion	5887835.740422
FMO2-HF: Total energy	-139712.149141
FMO2-MP2: Total energy	-140120.46714

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-12.353	-6.824	5.222	-3.05	-7.702	-0.005

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.038

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	4	ILE	0	-0.016	-0.008	2.469	-0.954	1.432	0.883	-1.050	-2.219	-0.005
4	A	5	THR	0	-0.050	-0.029	4.651	0.782	0.806	-0.001	-0.006	-0.016	0.000
5	A	6	GLY	0	0.040	0.023	7.964	0.063	0.063	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.032	-0.015	11.257	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	8	CYS	0	0.013	-0.010	12.812	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.022	0.000	14.693	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.882	-0.941	17.224	-0.606	-0.606	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.900	0.952	18.739	0.333	0.333	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.006	-0.011	16.504	0.028	0.028	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.036	0.021	14.328	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.058	0.025	13.207	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.002	0.002	12.409	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.970	0.978	8.683	1.558	1.558	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.935	-0.950	8.415	-1.973	-1.973	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.008	-0.009	8.952	-0.212	-0.212	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.059	-0.036	5.637	0.086	0.086	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.932	-0.979	3.645	-5.110	-4.883	0.003	-0.051	-0.179	0.000
20	A	21	GLN	0	-0.007	0.001	4.850	-0.544	-0.462	-0.001	-0.001	-0.080	0.000
21	A	22	ASN	0	-0.020	-0.010	7.219	0.429	0.429	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.047	-0.025	2.619	-2.571	-1.058	4.096	-1.560	-4.049	0.000
23	A	24	ALA	0	-0.037	0.000	4.055	1.118	1.383	0.001	-0.072	-0.195	0.000
24	A	25	ASP	-1	-0.938	-0.975	5.140	0.273	0.294	-0.001	0.000	-0.020	0.000
25	A	26	GLY	0	-0.053	-0.018	6.197	0.094	0.094	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.024	0.016	7.070	-0.113	-0.113	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.769	-0.856	5.094	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.119	-0.054	7.104	0.602	0.602	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.036	0.018	5.714	0.650	0.650	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.016	-0.003	6.767	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.767	0.845	7.767	0.126	0.126	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.007	-0.007	10.257	0.098	0.098	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.005	0.009	12.241	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.009	-0.013	15.529	0.036	0.036	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.019	0.007	18.301	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.002	-0.008	21.804	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.905	-0.960	24.973	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.021	-0.006	26.085	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.951	-0.962	24.455	-0.213	-0.213	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.043	-0.035	17.791	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.015	-0.007	19.453	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.077	-0.043	13.550	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.754	-0.858	13.489	-0.369	-0.369	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.039	0.004	8.532	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	46	MET	0	0.009	0.000	7.579	0.250	0.250	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.066	0.030	3.721	-0.991	-0.861	0.012	-0.058	-0.084	0.000
47	A	48	GLY	0	0.017	0.016	2.779	0.176	0.838	0.219	-0.252	-0.629	0.000
48	A	49	PHE	0	-0.006	-0.025	3.798	-0.719	-0.500	0.011	0.000	-0.231	0.000
49	A	50	ALA	0	0.069	0.033	7.245	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.750	-0.879	10.723	0.889	0.889	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.774	0.852	10.828	-0.335	-0.335	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.881	0.948	12.273	-0.469	-0.469	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.840	0.923	5.507	-2.820	-2.820	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.049	-0.040	9.344	0.071	0.071	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.010	0.001	10.670	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.024	0.016	7.904	0.151	0.151	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.029	-0.016	7.589	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.029	0.014	8.515	-0.187	-0.187	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.004	-0.022	11.127	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.863	-0.919	14.059	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.036	0.001	12.366	0.037	0.037	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.003	0.023	14.926	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.036	-0.031	14.354	0.073	0.073	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.009	0.012	16.828	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.031	0.014	18.338	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.069	0.018	19.083	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.049	-0.025	22.730	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.010	0.010	20.162	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.022	-0.029	22.878	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.744	0.881	25.273	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.018	0.016	25.518	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.008	0.005	25.558	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.014	-0.001	28.302	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.007	0.005	30.761	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.018	-0.003	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.003	-0.004	31.589	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.011	0.002	34.337	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.021	-0.013	35.141	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.796	0.878	35.182	0.041	0.041	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.015	0.022	37.924	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.045	-0.024	40.364	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.819	-0.880	39.889	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.896	-0.948	40.240	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.050	-0.020	43.708	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.789	0.906	42.762	0.023	0.023	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.021	-0.007	41.445	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.036	0.024	45.070	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.037	-0.003	36.998	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.907	-0.951	43.555	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.005	-0.014	46.494	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.023	0.002	46.594	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.022	-0.002	43.541	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.015	-0.016	46.328	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.924	-0.941	49.539	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.020	0.012	45.163	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.051	-0.031	41.704	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.032	0.025	47.880	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.803	-0.891	48.731	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.001	-0.007	43.135	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.029	0.009	48.096	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.082	-0.036	50.059	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.045	-0.021	49.701	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.014	0.010	50.818	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.787	0.885	45.528	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.941	-0.969	49.120	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.015	0.002	50.893	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.036	0.001	44.258	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.028	0.020	44.989	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.027	0.012	40.697	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.819	-0.910	39.990	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.007	0.026	39.771	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.008	-0.003	40.076	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.027	-0.014	35.244	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.021	-0.019	35.099	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.003	0.001	32.052	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.050	-0.003	36.941	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.003	0.002	40.482	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.023	0.032	41.066	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.025	-0.002	40.031	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.003	-0.004	35.914	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.029	-0.008	35.525	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.029	0.013	37.482	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.010	0.011	39.940	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.873	-0.924	42.092	0.037	0.037	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.899	-0.952	42.525	0.062	0.062	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.043	-0.044	39.967	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.829	-0.905	39.910	0.073	0.073	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.027	-0.009	35.370	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.063	-0.035	35.359	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.035	0.023	37.006	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.017	-0.014	33.748	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.069	-0.038	30.842	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.905	-0.939	35.873	0.042	0.042	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.017	-0.022	34.533	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.838	-0.925	39.180	0.023	0.023	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.026	-0.007	42.068	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.023	-0.014	37.250	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.017	-0.014	40.368	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.011	0.002	42.116	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.830	0.910	42.027	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.004	-0.019	38.537	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.032	-0.006	43.115	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.007	0.011	46.230	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.069	0.000	41.697	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.026	0.008	46.486	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.018	-0.008	44.658	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.044	-0.032	40.426	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.049	-0.015	38.923	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.016	-0.004	44.770	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.059	0.041	44.228	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.002	0.010	44.008	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.081	-0.045	43.968	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.001	-0.008	39.305	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.019	-0.014	35.346	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.052	0.022	36.159	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.017	0.018	26.836	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.022	-0.014	33.399	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.032	0.000	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.071	0.038	29.666	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.064	0.019	31.820	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.025	0.017	31.205	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.014	-0.005	32.508	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.024	-0.029	33.257	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.015	-0.002	36.666	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.036	0.011	34.679	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.041	0.006	36.103	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.746	-0.819	36.754	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.019	-0.008	40.185	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.019	-0.001	37.276	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.852	0.903	39.812	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.730	0.835	41.197	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.013	0.013	43.053	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.808	-0.912	40.497	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.021	-0.004	42.787	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.700	0.824	38.482	0.021	0.021	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.027	-0.057	35.454	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	MET	0	0.001	0.011	32.966	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.010	0.001	31.414	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.075	-0.030	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.039	0.021	34.973	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.014	-0.007	27.756	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.812	0.887	30.734	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.811	-0.902	31.732	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.807	-0.872	34.887	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.054	-0.037	29.735	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	187	CYS	0	-0.080	-0.038	27.086	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.816	-0.894	28.594	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.077	-0.034	30.809	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.002	-0.004	28.751	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.024	0.037	26.789	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.075	-0.035	23.997	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.767	-0.853	19.766	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.015	-0.032	21.265	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	TRP	0	0.000	-0.003	23.061	0.005	0.005	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.017	-0.009	25.416	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.060	0.053	27.955	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.062	-0.023	22.945	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.042	0.012	27.257	0.012	0.012	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.792	-0.898	27.093	0.106	0.106	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.058	-0.038	26.608	0.011	0.011	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.790	-0.878	23.389	0.053	0.053	0.000	0.000	0.000	0.000
202	A	203	HIS	0	-0.097	-0.070	22.140	0.027	0.027	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.910	-0.950	21.104	0.199	0.199	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.689	0.818	17.729	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.063	-0.022	17.085	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.025	-0.009	13.221	0.043	0.043	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.833	-0.902	14.125	0.464	0.464	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.001	0.001	14.145	0.033	0.033	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.063	-0.025	11.082	0.008	0.008	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.949	0.985	15.426	-0.459	-0.459	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.054	0.021	17.445	0.050	0.050	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.020	-0.012	16.455	0.014	0.014	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.020	-0.010	19.177	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.018	0.008	21.861	0.007	0.007	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.018	0.023	23.418	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.051	-0.023	24.653	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.024	0.001	27.577	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.016	0.010	30.237	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.932	-0.960	33.355	0.020	0.020	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.006	-0.003	34.989	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.022	-0.015	37.134	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.072	0.010	39.078	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.028	0.035	38.125	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.019	0.004	32.935	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.850	-0.918	34.765	0.054	0.054	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.001	0.001	36.398	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.058	-0.015	33.111	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.027	-0.039	27.245	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.054	-0.012	31.097	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.836	0.927	34.093	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.012	-0.013	34.452	0.006	0.006	0.000	0.000	0.000	0.000
232	A	233	TRP	0	-0.005	-0.005	34.773	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.021	0.010	32.697	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.009	-0.002	28.944	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.044	-0.032	29.223	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.050	0.043	30.033	0.010	0.010	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.016	-0.009	31.726	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.815	0.906	32.797	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.019	0.003	29.268	0.008	0.008	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.010	-0.007	24.159	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.038	0.014	26.275	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.811	-0.892	27.727	0.075	0.075	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.017	0.013	23.009	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.896	0.964	20.128	-0.204	-0.204	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.869	0.937	26.721	-0.108	-0.108	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.022	0.001	30.024	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.740	-0.821	30.175	0.017	0.017	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.008	-0.002	29.078	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.032	0.017	28.838	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.060	-0.046	29.281	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.058	-0.050	25.640	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.019	-0.004	24.513	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.078	0.052	24.474	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	HIS	0	-0.074	-0.045	20.379	0.037	0.037	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.036	0.009	19.374	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.044	0.031	16.003	0.004	0.004	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.009	0.000	14.170	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.063	0.004	15.008	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.027	0.014	18.111	0.007	0.007	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.036	0.005	18.740	0.007	0.007	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.007	0.006	18.928	0.004	0.004	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.869	0.915	20.983	0.146	0.146	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.008	0.004	23.757	0.008	0.008	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.034	-0.024	23.691	0.013	0.013	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.043	0.011	24.912	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.019	0.014	26.170	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.058	-0.033	28.890	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.038	-0.010	27.491	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.017	0.015	29.518	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.011	-0.009	31.596	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.017	0.009	33.199	0.008	0.008	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.068	-0.028	33.428	0.010	0.010	0.000	0.000	0.000	0.000
273	A	274	LEU	0	0.014	0.003	26.600	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.840	-0.907	27.883	-0.134	-0.134	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.017	-0.008	30.885	0.008	0.008	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.910	0.964	33.611	0.073	0.073	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.032	-0.016	34.329	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.005	-0.014	30.809	0.006	0.006	0.000	0.000	0.000	0.000
279	A	280	ILE	0	-0.012	-0.002	34.375	0.006	0.006	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.040	-0.039	37.133	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.037	-0.005	37.474	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.036	-0.013	38.556	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.079	0.045	39.279	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.007	0.001	33.470	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.947	0.977	36.030	0.073	0.073	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.010	-0.004	38.052	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.056	0.035	35.318	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.059	-0.037	32.385	0.002	0.002	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.033	-0.002	34.966	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.809	-0.883	36.837	-0.060	-0.060	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.710	0.833	37.736	0.049	0.049	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.034	-0.016	37.952	0.003	0.003	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.863	0.922	35.560	0.070	0.070	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.014	0.014	36.203	0.002	0.002	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.837	0.924	31.429	0.032	0.032	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.694	-0.814	32.938	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.008	-0.010	35.077	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.082	-0.028	31.693	0.006	0.006	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.003	-0.005	27.342	0.006	0.006	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.018	0.019	28.317	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.011	-0.033	23.780	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.872	-0.924	30.747	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.001	-0.001	29.713	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	305	SER	0	-0.013	-0.025	32.087	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.007	-0.012	29.554	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.070	0.042	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.032	-0.019	35.089	0.007	0.007	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.031	0.010	33.095	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	PHE	0	-0.047	-0.028	28.624	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.049	-0.016	26.915	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.833	0.888	28.525	0.074	0.074	0.000	0.000	0.000	0.000
312	A	313	ASN	0	-0.021	-0.013	25.787	0.006	0.006	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.856	-0.876	28.282	-0.093	-0.093	0.000	0.000	0.000	0.000
314	A	315	PRO	0	-0.032	-0.036	30.858	0.006	0.006	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.057	-0.057	26.372	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.040	-0.018	25.876	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.029	0.022	21.527	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.032	-0.036	20.851	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.049	0.031	22.637	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.021	-0.009	23.312	0.020	0.020	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.064	-0.049	26.689	0.012	0.012	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.045	0.037	28.821	0.003	0.003	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.853	-0.918	31.190	-0.123	-0.123	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.011	0.007	26.707	0.003	0.003	0.000	0.000	0.000	0.000
325	A	326	PHE	0	-0.024	-0.022	27.676	0.010	0.010	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.050	0.016	25.007	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	328	HIS	0	-0.026	-0.011	24.032	0.016	0.016	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.050	0.031	20.803	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.005	0.030	20.248	0.010	0.010	0.000	0.000	0.000	0.000
330	A	331	TRP	0	0.014	-0.007	19.925	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.000	0.002	17.539	0.020	0.020	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.059	0.013	15.657	0.031	0.031	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.016	0.018	15.811	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	335	CYS	0	-0.050	-0.030	16.743	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.031	0.013	18.358	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	337	PHE	0	-0.002	-0.001	19.118	0.017	0.017	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.057	0.018	23.388	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.754	-0.831	26.084	-0.181	-0.181	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.032	-0.003	27.824	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.094	-0.049	31.130	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	ARG	1	0.862	0.921	27.493	0.225	0.225	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.068	0.061	28.846	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.066	-0.021	23.450	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.021	-0.016	23.145	0.017	0.017	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.020	0.004	19.100	-0.040	-0.040	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.040	-0.012	17.326	0.044	0.044	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.066	-0.064	9.589	-0.055	-0.055	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.013	0.004	12.862	0.061	0.061	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.025	0.012	10.081	-0.049	-0.049	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.058	0.021	10.241	0.049	0.049	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.908	0.965	9.835	-0.687	-0.687	0.000	0.000	0.000	0.000
352	A	353	GLN	0	0.003	0.008	12.092	-0.085	-0.085	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.026	0.009	15.438	0.042	0.042	0.000	0.000	0.000	0.000
354	A	355	ASN	0	-0.055	-0.049	16.376	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.016	0.016	18.930	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.029	-0.013	20.337	0.003	0.003	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.026	-0.016	21.767	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.058	0.017	20.403	0.003	0.003	0.000	0.000	0.000	0.000
359	A	360	ASP	-1	-0.803	-0.869	14.459	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	PRO	0	0.034	0.007	15.254	-0.039	-0.039	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.728	0.844	9.992	-0.242	-0.242	0.000	0.000	0.000	0.000
362	A	363	SER	0	-0.020	-0.014	12.631	-0.099	-0.099	0.000	0.000	0.000	0.000
363	A	364	VAL	0	0.007	0.006	14.685	-0.041	-0.041	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.950	0.970	11.338	0.415	0.415	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.041	-0.003	10.168	-0.066	-0.066	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.007	-0.002	14.212	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.913	-0.961	17.762	-0.317	-0.317	0.000	0.000	0.000	0.000
368	A	369	ALA	0	-0.005	0.000	15.415	0.008	0.008	0.000	0.000	0.000	0.000
369	A	370	ALA	0	0.000	0.003	17.198	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.024	-0.068	18.569	0.021	0.021	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.063	-0.024	20.117	0.026	0.026	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.035	-0.014	18.771	-0.020	-0.020	0.000	0.000	0.000	0.000
373	A	374	LEU	0	-0.091	-0.025	21.275	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)