FMO DATABASE

FMODB ID: 856YY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6025955.696464
FMO2-HF: Nuclear repulsion	5886244.088127
FMO2-HF: Total energy	-139711.608337
FMO2-MP2: Total energy	-140119.925725

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.
-8.481	-3.484	6.363	-3.251	-8.111	-0.004

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 : -0.007 / q_NPA : -0.009

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	-0.014	-0.007	2.101	0.426	2.073	2.849	-1.501	-2.995	-0.003
4	A	5	THR	0	-0.056	-0.031	4.327	0.515	0.561	-0.001	-0.021	-0.025	0.000
5	A	6	GLY	0	0.040	0.023	7.723	0.219	0.219	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.038	-0.016	11.034	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	8	CYS	0	0.007	-0.012	12.423	0.027	0.027	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.012	0.005	14.376	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.884	-0.946	17.066	-0.580	-0.580	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.912	0.966	18.765	0.276	0.276	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.003	-0.015	16.338	0.044	0.044	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.035	0.021	14.456	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.056	0.023	13.301	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.004	0.003	12.092	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.969	0.975	8.711	1.821	1.821	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.930	-0.950	8.507	-1.439	-1.439	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.009	-0.006	8.950	0.054	0.054	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.065	-0.039	5.510	0.337	0.337	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.929	-0.977	3.922	-3.204	-3.040	0.000	-0.029	-0.136	0.000
20	A	21	GLN	0	0.006	0.004	4.768	0.607	0.690	-0.001	-0.002	-0.080	0.000
21	A	22	ASN	0	-0.028	-0.018	7.069	0.538	0.538	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.053	-0.030	2.662	-3.318	-1.408	3.263	-1.385	-3.787	-0.001
23	A	24	ALA	0	-0.025	0.007	4.316	2.188	2.389	0.000	-0.037	-0.164	0.000
24	A	25	ASP	-1	-0.945	-0.980	5.736	1.191	1.191	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.059	-0.022	6.278	-0.319	-0.319	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.026	0.017	7.231	-0.521	-0.521	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.783	-0.875	5.274	0.757	0.757	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.128	-0.068	7.376	0.684	0.684	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.025	0.013	5.774	0.882	0.882	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.014	-0.001	6.783	-0.131	-0.131	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.782	0.853	7.663	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.006	-0.007	10.107	0.122	0.122	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.002	0.007	12.016	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.011	-0.015	15.266	0.056	0.056	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.031	0.011	18.006	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.018	-0.016	21.514	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.916	-0.966	24.690	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.031	-0.009	25.861	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.954	-0.963	24.281	-0.194	-0.194	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.042	-0.031	17.658	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.017	-0.008	19.141	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.069	-0.040	13.378	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.765	-0.856	13.381	-0.263	-0.263	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.032	0.009	8.267	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	46	MET	0	0.007	-0.001	7.524	0.326	0.326	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.070	0.027	3.615	-1.140	-0.988	0.016	-0.066	-0.103	0.000
47	A	48	GLY	0	0.012	0.015	2.800	0.315	0.949	0.226	-0.234	-0.626	0.000
48	A	49	PHE	0	-0.014	-0.028	3.702	-0.909	-0.749	0.011	0.024	-0.195	0.000
49	A	50	ALA	0	0.067	0.031	7.258	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.733	-0.870	10.814	0.946	0.946	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.840	0.883	10.990	-0.499	-0.499	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.872	0.941	12.543	-0.434	-0.434	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.867	0.943	5.480	-4.568	-4.568	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.038	-0.028	9.586	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.012	0.001	10.819	-0.192	-0.192	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.020	0.009	7.826	0.256	0.256	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.027	-0.012	7.437	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.030	0.012	8.644	-0.214	-0.214	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.016	-0.024	11.236	0.055	0.055	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.862	-0.920	14.096	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.039	-0.004	12.314	0.035	0.035	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.010	0.014	14.894	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.021	-0.022	14.475	0.104	0.104	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.001	0.005	16.908	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.009	0.000	18.374	0.037	0.037	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.062	0.012	19.159	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.054	-0.027	22.819	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.034	0.030	20.271	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.009	-0.022	22.871	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.737	0.874	25.272	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.021	0.018	25.443	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.008	0.007	25.466	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.014	0.000	28.235	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.009	0.005	30.711	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.009	0.001	29.269	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.012	-0.014	31.573	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.011	0.004	34.254	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.013	-0.014	35.052	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.880	0.941	34.094	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.041	0.034	37.798	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.050	-0.026	40.259	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.834	-0.896	39.744	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.986	-0.992	40.048	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.053	-0.020	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.880	0.944	43.591	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.019	-0.006	41.458	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.048	0.033	44.970	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.026	-0.010	37.096	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.904	-0.944	43.474	0.032	0.032	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.011	-0.014	46.425	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.015	-0.002	46.556	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.019	-0.004	43.573	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.011	-0.016	46.325	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.916	-0.943	49.551	0.033	0.033	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.011	0.011	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.058	-0.034	41.784	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.028	0.023	47.903	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.837	-0.934	48.855	0.056	0.056	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.001	-0.010	43.231	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.031	0.007	48.151	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.082	-0.032	50.234	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.044	-0.018	49.743	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.013	0.007	50.898	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.788	0.884	45.597	-0.074	-0.074	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.942	-0.969	49.150	0.049	0.049	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.017	0.006	50.894	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.037	-0.002	44.277	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.037	0.023	45.044	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.020	0.010	40.648	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.832	-0.933	39.937	0.044	0.044	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.013	0.026	39.732	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.010	-0.002	39.996	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.032	-0.019	35.386	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.018	-0.010	35.078	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.011	0.008	32.062	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.047	-0.009	36.961	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.004	0.004	40.524	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.027	0.029	41.143	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.022	-0.004	40.043	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.002	-0.011	36.070	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.034	-0.005	35.642	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.033	0.017	37.620	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.017	0.013	40.118	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.861	-0.914	42.267	0.112	0.112	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.917	-0.955	42.850	0.140	0.140	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.057	-0.048	40.215	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.838	-0.908	39.960	0.148	0.148	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.035	-0.007	35.667	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.057	-0.032	35.571	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.010	0.009	37.139	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.007	-0.008	33.896	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.057	-0.026	30.908	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.898	-0.937	36.001	0.093	0.093	0.000	0.000	0.000	0.000
134	A	135	TRP	0	-0.014	-0.022	34.682	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.842	-0.926	39.295	0.075	0.075	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.033	-0.010	42.269	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.023	-0.016	37.390	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.015	-0.007	40.503	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.010	0.004	42.214	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.834	0.904	42.175	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.006	-0.022	38.568	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.030	-0.002	43.220	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.008	0.012	46.317	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.072	-0.004	41.664	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.020	0.004	46.601	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.020	-0.011	44.747	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.049	-0.034	40.796	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.051	-0.013	39.057	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.015	-0.003	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.065	0.041	44.168	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.003	0.009	44.015	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.077	-0.037	43.972	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.002	-0.011	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.026	-0.017	35.319	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.052	0.023	36.225	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.024	0.030	27.112	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.022	-0.008	33.458	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.041	-0.005	29.473	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.074	0.040	29.761	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.064	0.020	31.933	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.028	0.018	31.200	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.017	-0.003	32.567	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.032	-0.037	33.310	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.018	-0.004	36.733	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.047	0.016	34.687	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.031	0.003	36.120	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.730	-0.817	36.774	0.064	0.064	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.017	-0.007	40.166	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.013	-0.001	37.379	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.863	0.916	39.790	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.749	0.858	41.197	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.007	0.014	43.053	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.834	-0.903	40.483	0.026	0.026	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.027	-0.007	42.738	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.656	0.776	38.443	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.031	-0.060	35.394	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	MET	0	0.004	0.009	32.984	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.013	0.014	31.404	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.064	-0.028	32.279	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.043	0.025	34.952	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.015	-0.008	27.572	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.872	0.925	30.720	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.883	-0.941	31.691	0.014	0.014	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.832	-0.894	34.839	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.062	-0.040	29.207	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	187	CYS	0	-0.081	-0.038	27.057	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.817	-0.900	28.629	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.086	-0.035	30.830	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.011	-0.011	28.636	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.012	0.025	26.778	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.071	-0.041	23.997	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.762	-0.854	20.121	0.044	0.044	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.020	-0.036	21.235	0.021	0.021	0.000	0.000	0.000	0.000
194	A	195	TRP	0	-0.004	-0.006	23.111	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.008	-0.014	25.427	0.019	0.019	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.057	0.052	27.992	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.063	-0.024	22.728	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.034	0.003	27.167	0.011	0.011	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.776	-0.886	26.954	0.144	0.144	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.073	-0.048	26.507	0.012	0.012	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.799	-0.885	23.271	0.060	0.060	0.000	0.000	0.000	0.000
202	A	203	HIS	0	-0.094	-0.061	22.001	0.037	0.037	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.909	-0.949	21.029	0.214	0.214	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.695	0.833	17.616	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.061	-0.023	16.937	0.011	0.011	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.034	-0.011	13.166	0.038	0.038	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.886	-0.930	14.155	0.650	0.650	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.009	-0.001	14.169	0.086	0.086	0.000	0.000	0.000	0.000
209	A	210	MET	0	-0.083	-0.032	11.081	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.945	0.985	15.561	-0.746	-0.746	0.000	0.000	0.000	0.000
211	A	212	PRO	0	0.041	0.015	17.751	0.083	0.083	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.018	-0.013	16.246	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.018	-0.008	19.202	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.009	0.003	22.104	0.025	0.025	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.014	0.014	23.484	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.038	-0.004	24.837	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.023	0.000	27.744	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.003	-0.004	30.386	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.939	-0.964	33.482	0.157	0.157	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.005	0.001	35.155	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.015	-0.011	37.651	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.059	0.003	39.233	0.007	0.007	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.029	0.035	38.173	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.019	0.000	33.077	0.007	0.007	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.949	-0.980	34.929	0.173	0.173	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.007	-0.002	36.586	0.007	0.007	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.059	-0.018	33.144	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.034	-0.041	27.703	0.011	0.011	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.040	-0.008	31.343	0.017	0.017	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.932	0.990	34.308	-0.156	-0.156	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.016	-0.016	34.683	0.011	0.011	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.015	0.002	35.018	0.011	0.011	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.018	0.013	32.950	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.001	-0.001	29.099	0.006	0.006	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.054	-0.033	29.371	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.053	0.043	30.239	0.017	0.017	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.018	-0.008	31.712	0.003	0.003	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.881	0.959	32.750	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.020	0.004	29.326	0.015	0.015	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.004	-0.009	24.182	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.032	0.010	26.287	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.863	-0.946	27.704	0.138	0.138	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.000	0.011	23.149	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.918	0.962	20.721	-0.306	-0.306	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.853	0.925	26.664	-0.159	-0.159	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.007	0.011	29.918	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.756	-0.840	30.270	0.090	0.090	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.003	-0.006	29.156	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.037	0.019	28.909	0.013	0.013	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.060	-0.049	29.303	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.055	-0.046	25.722	0.014	0.014	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.031	0.005	24.617	0.016	0.016	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.059	0.043	24.498	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	255	HIS	0	-0.052	-0.029	20.227	0.062	0.062	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.032	0.011	19.389	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.034	0.029	15.990	0.029	0.029	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.014	0.001	13.999	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.065	0.003	14.954	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.013	0.018	18.010	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.031	0.005	18.553	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.007	0.006	18.724	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	263	ARG	1	0.871	0.925	20.772	0.099	0.099	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.002	0.008	23.558	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	MET	0	-0.038	-0.025	23.560	0.005	0.005	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.041	0.012	24.690	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.029	0.014	25.930	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.069	-0.034	28.670	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.031	-0.007	27.235	0.005	0.005	0.000	0.000	0.000	0.000
269	A	270	HIS	0	0.035	0.019	29.272	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.013	-0.011	31.327	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.021	0.011	32.961	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.062	-0.025	33.187	0.005	0.005	0.000	0.000	0.000	0.000
273	A	274	LEU	0	0.013	0.001	26.429	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.831	-0.896	27.851	-0.108	-0.108	0.000	0.000	0.000	0.000
275	A	276	GLY	0	-0.020	-0.010	30.771	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	ARG	1	0.930	0.966	33.532	0.045	0.045	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.026	-0.012	34.221	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.003	-0.008	30.638	0.005	0.005	0.000	0.000	0.000	0.000
279	A	280	ILE	0	-0.005	0.001	34.263	0.008	0.008	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.029	-0.022	36.925	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.042	-0.001	37.252	0.004	0.004	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.031	-0.009	38.335	0.003	0.003	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.073	0.039	39.120	0.004	0.004	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.003	0.004	33.218	0.007	0.007	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.946	0.973	35.863	0.009	0.009	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.010	-0.006	37.870	0.005	0.005	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.056	0.034	35.176	0.006	0.006	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.058	-0.032	32.279	0.007	0.007	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.024	0.000	34.828	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.841	-0.901	36.789	0.054	0.054	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.719	0.851	37.650	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.020	-0.013	37.871	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	294	ARG	1	0.905	0.939	35.565	-0.055	-0.055	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.009	0.011	36.172	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.883	0.943	31.939	-0.128	-0.128	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.695	-0.808	33.008	0.130	0.130	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.013	-0.020	35.113	0.007	0.007	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.062	-0.018	31.723	0.006	0.006	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.015	-0.018	27.623	0.017	0.017	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.008	0.013	28.395	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.013	-0.031	24.150	0.010	0.010	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.889	-0.928	30.771	0.073	0.073	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.017	0.011	29.874	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	SER	0	-0.001	-0.014	32.018	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.008	-0.007	29.663	0.004	0.004	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.063	0.037	33.300	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.033	-0.019	34.999	0.008	0.008	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.028	0.009	33.047	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	PHE	0	-0.044	-0.025	28.546	0.011	0.011	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.044	-0.017	25.646	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.853	0.907	28.420	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	313	ASN	0	-0.011	-0.004	25.619	0.029	0.029	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.902	-0.913	28.151	0.044	0.044	0.000	0.000	0.000	0.000
314	A	315	PRO	0	-0.043	-0.042	30.733	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.057	-0.054	26.288	0.004	0.004	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.041	-0.016	25.715	0.005	0.005	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.033	0.026	21.421	0.006	0.006	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.034	-0.043	20.721	0.006	0.006	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.042	0.029	22.476	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	321	PRO	0	-0.017	-0.006	23.107	0.014	0.014	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.062	-0.050	26.471	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.053	0.038	28.628	0.010	0.010	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.864	-0.928	31.023	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.006	0.007	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	326	PHE	0	-0.033	-0.023	27.523	0.012	0.012	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.043	0.011	24.886	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	328	HIS	0	-0.030	-0.010	23.937	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.043	0.042	20.978	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.038	0.008	20.263	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	331	TRP	0	0.036	0.003	19.994	0.018	0.018	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.001	0.001	17.692	0.023	0.023	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.061	0.014	15.725	0.098	0.098	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.002	0.007	15.797	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	335	CYS	0	-0.052	-0.028	16.747	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.029	0.016	18.257	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	337	PHE	0	-0.002	-0.002	19.037	0.012	0.012	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.052	0.014	23.190	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.749	-0.846	25.879	-0.037	-0.037	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.021	-0.008	27.589	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	341	THR	0	-0.092	-0.035	30.878	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	342	ARG	1	0.865	0.931	26.701	0.093	0.093	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.070	0.063	28.537	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.064	-0.018	23.167	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.022	-0.017	22.882	0.017	0.017	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.021	0.007	18.869	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.036	-0.009	17.114	0.037	0.037	0.000	0.000	0.000	0.000
347	A	348	TYR	0	-0.062	-0.050	9.565	-0.090	-0.090	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.013	0.005	12.776	0.040	0.040	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.023	0.014	10.148	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.064	0.026	10.338	0.079	0.079	0.000	0.000	0.000	0.000
351	A	352	LYS	1	0.897	0.952	10.319	-1.687	-1.687	0.000	0.000	0.000	0.000
352	A	353	GLN	0	0.008	0.007	12.333	-0.067	-0.067	0.000	0.000	0.000	0.000
353	A	354	GLY	0	0.030	0.012	15.647	0.069	0.069	0.000	0.000	0.000	0.000
354	A	355	ASN	0	-0.039	-0.033	16.560	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.018	0.014	19.090	-0.045	-0.045	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.030	-0.016	20.430	0.007	0.007	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.007	-0.007	21.802	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.042	0.009	20.361	0.008	0.008	0.000	0.000	0.000	0.000
359	A	360	ASP	-1	-0.811	-0.889	14.458	0.666	0.666	0.000	0.000	0.000	0.000
360	A	361	PRO	0	0.032	-0.001	15.346	-0.033	-0.033	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.741	0.870	10.056	-1.088	-1.088	0.000	0.000	0.000	0.000
362	A	363	SER	0	-0.021	-0.011	12.584	-0.120	-0.120	0.000	0.000	0.000	0.000
363	A	364	VAL	0	0.020	0.012	14.580	-0.071	-0.071	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.947	0.979	11.415	-0.519	-0.519	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.032	0.004	9.919	-0.083	-0.083	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.006	0.000	13.980	-0.075	-0.075	0.000	0.000	0.000	0.000
367	A	368	GLU	-1	-0.929	-0.969	17.529	0.006	0.006	0.000	0.000	0.000	0.000
368	A	369	ALA	0	-0.002	0.004	15.148	-0.029	-0.029	0.000	0.000	0.000	0.000
369	A	370	ALA	0	-0.005	-0.005	16.940	-0.046	-0.046	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.022	-0.070	18.251	-0.012	-0.012	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.060	-0.020	20.196	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.033	-0.009	18.807	-0.037	-0.037	0.000	0.000	0.000	0.000
373	A	374	LEU	0	-0.094	-0.031	21.318	-0.007	-0.007	0.000	0.000	0.000	0.000

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