FMO DATABASE

FMODB ID: NN83Q

Calculation Name: 3G7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q0QLE6

Base Structure: X-ray

Registration Date: 2023-09-22

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5987450.989659
FMO2-HF: Nuclear repulsion	5844380.925022
FMO2-HF: Total energy	-143070.064637
FMO2-MP2: Total energy	-143480.187727

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-0.34	3.022	0.462	-1.616	-2.209	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.006

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	GLN	0	-0.046	-0.026	3.220	-3.535	-1.130	0.056	-1.185	-1.277	0.005
4	A	5	MET	0	-0.053	-0.024	4.362	1.740	1.966	0.000	-0.033	-0.193	0.000
5	A	6	ARG	1	0.921	0.960	6.349	-1.921	-1.921	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.020	0.014	9.438	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.003	0.019	13.004	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	CYS	0	-0.024	-0.011	15.875	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.065	0.039	18.341	0.016	0.016	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.020	0.006	20.251	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.012	0.006	23.656	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.818	0.919	27.442	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.034	0.028	30.552	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.066	0.035	32.699	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.021	-0.013	35.716	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.054	-0.025	31.918	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.949	0.969	26.383	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.020	0.010	26.766	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.007	0.004	20.212	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.000	-0.016	23.194	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.010	-0.004	18.292	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.976	0.993	20.934	-0.274	-0.274	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.026	-0.005	21.042	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.085	-0.052	20.357	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.889	-0.940	17.037	0.319	0.319	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.040	-0.012	16.049	0.035	0.035	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.009	-0.005	15.440	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.010	-0.002	17.994	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.885	-0.940	19.975	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.089	0.038	21.019	0.014	0.014	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.915	-0.942	21.783	-0.107	-0.107	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.018	-0.011	14.810	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.875	0.925	17.801	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.778	-0.887	19.347	0.063	0.063	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.920	0.960	17.474	0.170	0.170	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.022	-0.013	13.928	0.022	0.022	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.017	0.015	16.293	0.055	0.055	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.009	0.010	19.261	0.026	0.026	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.894	0.947	14.165	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.003	0.008	15.450	0.051	0.051	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.021	-0.006	16.757	0.026	0.026	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.007	0.032	18.731	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.051	-0.034	19.638	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.053	-0.021	20.883	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.814	-0.942	22.555	0.061	0.061	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.023	-0.009	24.896	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.900	0.935	24.568	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.018	0.000	22.394	0.018	0.018	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.053	-0.018	20.012	0.020	0.020	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.976	-0.992	15.154	0.235	0.235	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.008	-0.005	16.365	0.015	0.015	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.075	-0.050	17.089	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.063	-0.014	19.441	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.026	-0.024	22.997	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.003	0.018	25.865	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.802	-0.899	27.503	0.070	0.070	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.088	0.051	29.838	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.048	-0.042	30.918	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.088	-0.062	27.370	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.052	0.025	25.723	0.023	0.023	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.836	0.934	26.676	-0.106	-0.106	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.006	0.003	22.387	0.022	0.022	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.019	0.018	25.695	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.023	-0.009	23.289	0.020	0.020	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.004	-0.002	25.131	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.003	-0.003	25.552	0.015	0.015	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.015	-0.004	27.216	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.001	0.002	30.498	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.049	-0.013	32.456	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.002	0.000	35.055	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.041	-0.028	38.575	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.898	-0.944	41.207	0.042	0.042	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.055	-0.022	37.400	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.847	-0.912	36.361	0.074	0.074	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.101	-0.055	30.838	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.747	-0.865	30.840	0.059	0.059	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.032	-0.039	30.062	0.015	0.015	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.018	0.011	27.934	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.041	-0.034	28.510	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.035	0.014	26.501	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.017	0.011	28.074	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.023	-0.011	23.321	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.014	0.029	26.602	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.023	0.042	26.247	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.015	-0.009	26.662	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.880	-0.945	27.912	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.061	-0.027	24.107	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.010	-0.010	25.446	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.019	-0.013	23.351	0.015	0.015	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.803	-0.890	26.757	0.026	0.026	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.037	-0.062	24.618	0.016	0.016	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.028	-0.010	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.062	0.023	34.162	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.046	0.041	34.268	0.011	0.011	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.046	-0.007	33.409	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.079	0.027	35.342	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ASN	0	0.016	0.014	35.192	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.043	0.022	29.749	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.017	-0.031	32.529	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.048	0.001	34.626	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.003	0.003	31.345	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.038	-0.013	30.770	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.074	0.043	32.059	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.023	-0.006	32.054	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.014	-0.003	24.146	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.014	-0.003	28.989	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.001	0.011	31.050	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.866	-0.936	28.664	0.162	0.162	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.898	-0.967	24.327	0.255	0.255	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.087	-0.038	27.721	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.054	-0.024	25.475	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.025	0.021	31.325	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.926	0.960	34.512	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.047	0.026	35.914	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.095	-0.052	37.499	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.846	-0.955	41.152	0.091	0.091	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.069	-0.028	42.802	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.039	0.034	42.602	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.021	0.012	38.285	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.938	0.970	40.833	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.000	0.000	35.641	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	CYS	0	-0.059	-0.010	39.053	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.018	-0.020	34.497	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.040	0.007	34.935	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.089	-0.054	33.780	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.066	0.002	30.864	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.104	-0.066	31.354	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.014	0.017	34.665	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.008	0.014	37.471	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.808	0.918	39.170	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.027	0.016	39.163	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.036	-0.020	37.243	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.026	-0.010	40.210	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.024	0.012	38.776	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.969	-0.979	40.758	0.061	0.061	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.002	-0.012	36.557	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.850	-0.933	39.974	0.081	0.081	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.076	-0.027	37.190	0.008	0.008	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.900	-0.960	37.825	0.096	0.096	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.901	-0.941	36.452	0.117	0.117	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.094	-0.057	34.946	0.008	0.008	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.863	0.934	28.587	-0.168	-0.168	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.023	0.017	33.432	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.896	0.952	34.624	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.013	0.006	32.792	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.049	-0.041	36.121	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.035	0.009	39.141	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.925	-0.951	42.524	0.078	0.078	0.000	0.000	0.000	0.000
149	A	150	CYS	0	-0.013	0.009	43.084	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.932	0.983	42.323	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.032	-0.023	38.349	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.820	-0.904	41.591	0.068	0.068	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.016	-0.006	39.843	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.083	-0.035	36.167	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.032	-0.023	36.731	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.023	-0.009	39.004	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.017	0.009	41.149	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.074	-0.066	36.902	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.041	0.031	38.860	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.033	-0.006	39.912	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.842	-0.932	37.385	0.101	0.101	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.019	-0.002	41.296	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.036	-0.004	37.750	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.827	-0.893	42.575	0.047	0.047	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.026	-0.034	39.673	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.014	-0.013	44.597	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.928	-0.951	44.293	0.038	0.038	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.010	-0.032	42.214	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.005	0.004	44.846	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.041	-0.026	46.870	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.059	-0.021	41.469	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.046	0.014	41.374	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.050	-0.044	42.668	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.013	0.009	46.080	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.852	0.908	47.888	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.083	0.042	49.633	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.018	0.008	51.222	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.030	-0.008	48.534	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.038	-0.059	51.202	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.061	-0.013	54.048	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.094	-0.061	56.579	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.001	0.005	56.205	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.010	-0.014	56.681	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.825	-0.859	55.197	0.010	0.010	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.038	0.023	56.760	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.080	-0.047	50.734	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.004	0.005	55.381	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.043	0.009	53.099	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.098	-0.065	51.323	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.892	0.941	51.106	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.038	-0.012	56.049	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.931	-0.973	56.842	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.047	-0.013	53.366	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.851	-0.908	56.690	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.040	-0.034	52.054	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.006	0.012	53.248	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.010	-0.002	48.278	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.015	0.007	49.236	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.777	-0.871	44.845	0.030	0.030	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.021	0.003	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.001	0.014	41.828	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.074	-0.080	37.712	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.045	0.033	41.337	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.100	-0.047	43.461	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.039	0.018	45.498	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.020	-0.016	48.107	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.065	0.026	50.813	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.059	0.027	52.788	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.014	0.004	53.129	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.983	0.972	54.138	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.885	-0.920	56.073	0.014	0.014	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.080	-0.045	51.060	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.104	-0.058	53.016	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	MET	0	-0.059	0.000	49.080	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.075	-0.096	53.773	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.002	0.003	51.809	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.022	-0.006	50.994	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.760	-0.846	48.917	0.029	0.029	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.027	0.008	44.833	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.031	0.008	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.909	-0.950	41.475	0.047	0.047	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.046	-0.029	43.351	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.005	0.000	43.968	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	ASN	0	-0.017	-0.033	39.239	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.003	0.024	41.842	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.032	-0.024	44.099	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.054	0.018	43.920	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.921	-0.956	44.950	0.007	0.007	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.010	-0.001	47.044	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.003	0.001	40.782	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.007	-0.007	43.976	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.025	-0.014	44.932	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.027	0.005	45.094	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.754	-0.861	40.700	0.018	0.018	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.817	-0.878	43.768	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.016	0.002	46.527	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.745	0.858	38.732	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.014	-0.006	42.754	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.851	0.928	43.913	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	CYS	0	-0.037	-0.018	47.039	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.013	0.005	40.585	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.011	0.012	44.286	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.851	0.941	45.679	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.019	-0.023	45.033	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.032	0.001	45.177	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	MET	0	-0.027	-0.008	39.432	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.009	0.004	39.840	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.008	0.008	41.359	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.089	-0.045	41.913	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.771	-0.903	42.495	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.935	0.963	37.953	0.030	0.030	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.893	-0.956	37.345	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.040	0.031	37.453	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.003	-0.009	38.122	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.951	-0.973	34.385	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.903	0.938	32.797	0.020	0.020	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.026	0.009	33.574	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.009	0.018	33.089	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.004	-0.004	33.865	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	PHE	0	-0.045	0.002	34.231	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	PRO	0	0.099	0.024	38.801	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	MET	0	-0.035	-0.009	39.781	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.022	0.011	42.170	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.010	-0.006	44.650	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	PHE	0	-0.004	0.004	46.757	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	VAL	0	0.017	0.009	50.167	0.002	0.002	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.012	-0.022	52.596	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	LYS	1	1.001	1.011	55.563	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.032	-0.020	56.481	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.975	-0.988	56.276	0.026	0.026	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.836	-0.908	55.670	0.036	0.036	0.000	0.000	0.000	0.000
272	A	273	TYR	0	-0.051	-0.026	48.469	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.011	0.003	48.499	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.770	-0.885	44.893	0.062	0.062	0.000	0.000	0.000	0.000
275	A	276	PHE	0	-0.030	-0.030	39.367	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.102	-0.031	40.658	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.062	-0.044	42.401	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.028	-0.012	45.111	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	ASN	0	-0.022	-0.014	47.984	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.004	0.000	50.304	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.022	0.003	48.539	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	SER	0	0.038	0.016	52.644	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.049	0.011	55.623	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.978	-1.000	57.596	0.031	0.031	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.930	-0.967	54.142	0.042	0.042	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.077	-0.028	52.276	0.002	0.002	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.788	-0.872	54.312	0.035	0.035	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.008	-0.017	51.819	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.020	0.030	51.028	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.009	-0.009	47.963	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.820	0.930	46.233	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.003	0.007	41.089	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	MET	0	0.004	0.029	41.474	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	PHE	0	-0.073	-0.056	33.321	0.002	0.002	0.000	0.000	0.000	0.000
295	A	296	MET	0	-0.002	0.008	31.764	0.004	0.004	0.000	0.000	0.000	0.000
296	A	297	GLN	0	-0.029	-0.025	36.058	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	VAL	0	0.024	0.026	36.042	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.017	0.002	38.964	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	HIS	0	-0.043	-0.027	37.258	0.004	0.004	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.893	0.920	34.647	-0.079	-0.079	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.022	-0.003	38.372	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	TYR	0	0.066	-0.019	40.690	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.035	-0.005	38.942	0.005	0.005	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.038	0.021	38.873	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	THR	0	0.082	0.031	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.039	0.019	41.455	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.002	0.011	43.195	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ALA	0	0.039	0.025	44.458	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	CYS	0	-0.068	-0.028	45.452	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.041	0.036	47.017	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.030	0.024	49.098	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	313	SER	0	0.031	0.001	49.659	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.003	0.001	51.432	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	ALA	0	0.041	0.031	53.226	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.809	0.917	55.254	-0.034	-0.034	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.032	-0.002	53.869	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	PRO	0	0.021	0.000	57.851	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.020	0.001	61.107	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.031	-0.012	55.272	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	321	ILE	0	0.050	0.012	55.006	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.036	-0.013	51.895	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.032	-0.030	55.163	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.062	-0.043	58.292	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	VAL	0	-0.058	-0.018	55.443	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.062	-0.012	55.914	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	ARG	1	0.848	0.937	58.469	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.930	-0.975	60.131	0.026	0.026	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.024	0.008	57.665	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	GLY	0	-0.033	-0.006	61.085	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	ASP	-1	-0.964	-0.994	63.454	0.028	0.028	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.971	-0.953	57.512	0.039	0.039	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.831	-0.943	56.177	0.034	0.034	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.094	-0.050	52.560	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	VAL	0	-0.027	-0.004	52.020	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.834	0.871	51.713	-0.036	-0.036	0.000	0.000	0.000	0.000
336	A	337	ILE	0	0.022	0.013	47.940	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.062	0.024	48.881	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	HIS	0	0.001	-0.004	43.151	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.013	-0.010	43.118	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ALA	0	-0.030	-0.015	41.923	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	GLY	0	0.005	0.011	43.972	0.003	0.003	0.000	0.000	0.000	0.000
342	A	343	VAL	0	-0.001	-0.010	46.976	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.099	-0.035	42.972	0.004	0.004	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.016	0.012	46.920	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	346	VAL	0	-0.039	-0.023	47.797	0.003	0.003	0.000	0.000	0.000	0.000
346	A	347	VAL	0	0.012	0.008	49.426	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	348	SER	0	-0.041	-0.027	51.048	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	ILE	0	0.047	0.036	52.906	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.011	-0.013	53.778	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.986	1.010	56.267	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.954	-0.984	59.223	0.022	0.022	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.016	-0.007	57.751	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.892	0.931	54.547	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.031	0.016	49.864	0.000	0.000	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.935	-0.964	51.914	0.030	0.030	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.935	0.973	51.209	-0.039	-0.039	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.049	0.030	47.555	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	359	ALA	0	-0.004	0.020	46.700	0.003	0.003	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.003	-0.004	41.884	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.036	0.032	43.550	0.002	0.002	0.000	0.000	0.000	0.000
361	A	362	ARG	1	0.841	0.913	38.570	-0.076	-0.076	0.000	0.000	0.000	0.000
362	A	363	THR	0	0.075	0.037	36.663	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	364	ALA	0	0.018	0.010	33.040	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	ARG	1	0.954	0.966	29.233	-0.175	-0.175	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.907	0.957	24.263	-0.236	-0.236	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.140	-0.077	25.034	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	368	MET	0	-0.011	-0.014	17.855	0.001	0.001	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.850	-0.887	20.614	0.283	0.283	0.000	0.000	0.000	0.000
369	A	370	GLY	0	0.006	-0.002	16.676	0.018	0.018	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.033	-0.032	11.865	0.017	0.017	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.047	0.041	13.054	0.079	0.079	0.000	0.000	0.000	0.000
372	A	373	TYR	0	-0.038	-0.043	6.223	0.311	0.311	0.000	0.000	0.000	0.000
373	A	374	VAL	0	0.039	0.027	9.186	-0.230	-0.230	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.819	-0.898	8.189	-0.111	-0.111	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.874	0.912	2.549	1.938	2.669	0.406	-0.398	-0.739	0.003
376	A	377	ALA	0	0.031	0.012	8.454	0.029	0.029	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.821	0.904	10.673	0.282	0.282	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.009	-0.004	11.133	0.076	0.076	0.000	0.000	0.000	0.000
379	A	380	VAL	0	-0.059	-0.002	11.514	0.043	0.043	0.000	0.000	0.000	0.000

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