FMO DATABASE

FMODB ID: LNQ29

Calculation Name: 2H2W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZY3

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	295
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4739174.60049
FMO2-HF: Nuclear repulsion	4619727.668681
FMO2-HF: Total energy	-119446.93181
FMO2-MP2: Total energy	-119802.073893

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:PRO)

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

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.
-8.805	0.12	1.094	-3.835	-6.182	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.045

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	ASN	0	0.000	-0.016	3.795	-2.359	0.554	-0.020	-1.525	-1.368	0.007
4	A	5	VAL	0	0.005	0.005	5.919	0.163	0.163	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.046	0.010	9.240	0.093	0.093	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.045	-0.018	11.976	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.039	-0.035	12.792	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.039	0.031	11.288	0.027	0.027	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.003	-0.014	12.690	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.068	0.025	10.663	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.023	0.039	8.432	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.904	0.947	9.460	0.266	0.266	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.047	-0.020	12.219	0.034	0.034	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.027	0.004	7.585	0.030	0.030	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.017	0.017	8.593	0.012	0.012	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.875	0.935	9.510	0.238	0.238	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.837	-0.887	10.382	-0.365	-0.365	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.028	-0.001	9.103	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.002	0.003	4.465	-0.168	-0.056	-0.001	-0.004	-0.107	0.000
20	A	21	PHE	0	-0.033	-0.017	3.913	-0.138	0.097	0.000	-0.035	-0.199	0.000
21	A	22	VAL	0	-0.025	-0.003	2.688	-2.089	-0.595	0.825	-0.899	-1.420	-0.011
22	A	23	MET	0	-0.021	0.003	3.588	0.180	0.711	0.004	-0.062	-0.474	0.000
23	A	24	THR	0	-0.017	0.024	5.547	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.821	-0.876	7.996	0.459	0.459	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.851	0.902	9.615	-0.423	-0.423	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.869	0.919	8.954	0.115	0.115	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.004	0.003	8.277	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.045	-0.039	9.419	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.017	0.007	6.593	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.067	-0.050	11.543	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.831	-0.899	12.929	0.330	0.330	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.035	-0.006	9.185	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.784	0.863	10.491	0.186	0.186	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.002	-0.016	6.809	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.002	0.005	7.839	0.033	0.033	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.844	-0.917	9.240	-0.433	-0.433	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.013	-0.011	9.204	0.047	0.047	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.011	0.007	12.008	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.018	0.006	12.238	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.009	0.017	16.241	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.011	-0.012	17.913	0.021	0.021	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.030	0.021	20.178	0.017	0.017	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.032	-0.007	20.746	0.024	0.024	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.020	-0.023	23.320	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.862	-0.940	22.047	-0.184	-0.184	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.852	0.937	19.992	0.161	0.161	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.060	0.029	16.943	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.937	0.985	16.436	0.163	0.163	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.027	0.005	16.220	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.769	-0.844	13.527	-0.364	-0.364	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.013	-0.005	11.980	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.006	-0.011	11.527	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.027	0.011	12.336	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.020	-0.018	7.925	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.769	0.870	7.035	0.207	0.207	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.035	-0.015	7.831	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.033	-0.016	7.486	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.001	0.005	3.731	-0.455	-0.294	0.004	-0.042	-0.124	0.000
59	A	60	ASN	0	-0.024	-0.003	3.599	-0.975	-0.293	0.021	-0.249	-0.454	-0.002
60	A	61	THR	0	0.008	-0.011	3.504	0.181	0.369	0.005	-0.038	-0.154	0.000
61	A	62	PRO	0	-0.003	0.013	3.871	-0.844	-0.346	0.008	-0.115	-0.391	0.000
62	A	63	LEU	0	-0.026	0.000	4.621	0.451	0.635	-0.001	-0.020	-0.162	0.000
63	A	64	GLN	0	0.019	0.013	2.882	-1.618	-0.142	0.248	-0.611	-1.113	-0.003
64	A	65	VAL	0	0.009	0.018	3.915	-0.111	0.448	0.002	-0.227	-0.334	0.001
65	A	66	ASN	0	-0.014	-0.009	5.695	-0.459	-0.567	-0.001	-0.008	0.118	0.000
66	A	67	VAL	0	0.015	0.011	8.316	0.113	0.113	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.061	-0.033	10.722	0.084	0.084	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.031	-0.002	13.813	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.023	0.015	16.664	0.029	0.029	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.039	-0.054	20.234	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.037	0.007	23.424	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.948	-0.978	27.169	-0.099	-0.099	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.040	-0.008	29.613	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.016	0.007	27.858	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.973	0.990	30.612	0.087	0.087	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.036	-0.025	30.236	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.932	0.980	26.685	0.145	0.145	0.000	0.000	0.000	0.000
78	A	79	HIS	0	-0.026	-0.013	24.839	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.025	-0.016	22.668	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.015	0.033	23.751	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.054	0.008	25.121	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.854	-0.941	24.895	-0.108	-0.108	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.075	-0.042	17.106	0.013	0.013	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.013	-0.013	20.690	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.003	-0.003	22.486	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.893	0.973	18.382	0.153	0.153	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.082	-0.057	15.729	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.062	-0.060	17.599	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.002	0.009	19.491	0.026	0.026	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.059	0.018	21.652	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.100	0.028	23.723	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.021	0.005	24.968	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.061	-0.009	22.816	0.007	0.007	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.058	-0.054	19.626	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.933	0.999	22.320	0.081	0.081	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.877	-0.931	24.546	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.861	0.949	14.877	0.209	0.209	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.940	0.972	19.389	0.086	0.086	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.025	-0.020	14.868	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.716	-0.831	12.874	-0.189	-0.189	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.027	0.002	13.887	0.015	0.015	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.029	-0.023	14.747	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.021	0.016	13.188	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.010	0.018	16.990	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.024	0.002	18.180	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.042	0.018	20.808	0.015	0.015	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.001	-0.025	23.856	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.044	-0.009	26.706	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.027	0.001	29.754	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.879	-0.952	30.670	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.014	-0.011	33.268	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.012	0.037	35.604	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.023	0.023	36.728	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.012	-0.009	32.032	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.822	-0.885	35.456	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.999	-0.984	37.800	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.028	-0.007	31.991	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.933	-0.976	33.469	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.017	-0.003	28.423	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	TRP	0	0.045	0.029	31.387	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.899	-0.965	32.302	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.776	-0.889	29.519	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.039	-0.026	26.048	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.016	0.005	28.095	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.881	-0.934	29.986	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.045	-0.023	23.915	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.027	-0.018	25.488	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.813	-0.855	26.345	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.068	-0.048	20.310	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.079	-0.045	21.971	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.910	0.967	23.129	0.076	0.076	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.028	-0.015	25.700	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.110	-0.069	22.232	0.012	0.012	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.033	0.022	17.618	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.055	0.009	17.342	0.021	0.021	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.024	0.019	16.660	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.035	0.003	17.282	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.032	-0.002	15.558	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.002	-0.002	19.119	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.011	-0.007	17.550	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	CYM	-1	-0.789	-0.853	22.119	-0.152	-0.152	0.000	0.000	0.000	0.000
142	A	143	TRP	0	0.051	-0.002	25.208	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.001	0.008	23.634	0.009	0.009	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.020	-0.009	25.041	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.033	-0.018	26.202	0.010	0.010	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.028	0.023	28.092	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.055	0.014	27.299	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.028	-0.018	28.339	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.082	-0.075	30.383	0.007	0.007	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.056	-0.085	30.161	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.069	-0.039	26.590	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.062	-0.065	28.155	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.005	0.026	34.017	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.056	-0.031	33.177	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.000	0.020	34.601	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.821	0.895	33.902	0.083	0.083	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.113	-0.103	36.121	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.930	-0.963	37.124	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.043	-0.011	34.258	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.014	-0.012	38.769	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.009	-0.001	38.333	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.890	0.962	30.699	0.105	0.105	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.013	0.031	31.015	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.013	-0.011	30.167	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.046	0.022	29.068	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.030	-0.004	25.128	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.044	0.029	27.422	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.967	0.989	27.491	0.068	0.068	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.034	-0.016	26.530	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.880	0.940	28.506	0.075	0.075	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.009	-0.004	25.196	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.048	-0.020	27.887	0.007	0.007	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.925	0.966	27.946	0.084	0.084	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.916	-0.937	26.509	-0.079	-0.079	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.007	-0.035	22.152	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.024	-0.019	18.645	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.004	-0.006	16.968	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.009	0.012	18.501	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.954	0.981	18.350	0.099	0.099	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.012	-0.023	18.845	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.039	0.008	18.489	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.903	-0.935	22.413	-0.093	-0.093	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.908	-0.953	25.619	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.082	-0.057	28.144	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.008	0.010	23.305	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.011	-0.007	24.039	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.014	-0.001	22.710	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.035	0.017	21.860	0.015	0.015	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.045	0.012	24.423	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.037	-0.039	26.841	0.009	0.009	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.872	0.934	28.339	0.110	0.110	0.000	0.000	0.000	0.000
192	A	193	TYR	0	0.073	0.018	30.814	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.009	0.018	32.813	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.963	-0.982	32.857	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.061	0.028	31.146	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.951	0.980	34.083	0.063	0.063	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.953	0.974	34.073	0.076	0.076	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.910	-0.952	36.082	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.820	-0.873	37.082	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.007	-0.028	31.701	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.959	-0.974	35.182	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.880	0.954	37.333	0.056	0.056	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.029	-0.008	34.061	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.010	-0.001	34.734	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.929	-0.973	30.233	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.054	-0.015	29.202	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.866	-0.946	28.783	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.010	-0.004	28.334	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.007	-0.007	23.457	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.001	0.008	25.359	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.866	-0.937	27.254	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.013	-0.002	29.857	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.886	-0.942	31.623	-0.067	-0.067	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.930	-0.967	33.456	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.008	-0.016	30.195	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.023	0.017	31.966	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.017	0.000	29.369	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.049	-0.032	21.221	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.023	-0.015	22.239	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.034	0.032	25.252	0.011	0.011	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.039	-0.019	23.833	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.092	0.047	25.041	0.012	0.012	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.943	0.996	25.969	0.058	0.058	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.041	-0.022	24.651	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.859	-0.929	20.879	-0.131	-0.131	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.831	0.902	20.511	0.095	0.095	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.023	0.052	21.670	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.002	0.006	18.573	0.010	0.010	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.016	0.001	21.914	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.002	-0.007	19.857	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.033	-0.025	23.218	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.018	0.015	24.260	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	HIS	1	0.726	0.785	20.761	0.189	0.189	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.020	0.023	17.950	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.787	-0.887	15.225	-0.266	-0.266	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.038	-0.015	16.352	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.825	-0.905	16.792	-0.273	-0.273	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.939	0.960	18.884	0.161	0.161	0.000	0.000	0.000	0.000
239	A	240	TYR	0	0.049	0.056	21.489	0.018	0.018	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.008	0.019	20.735	0.005	0.005	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.071	0.033	23.295	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.881	0.948	25.707	0.127	0.127	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.876	-0.932	24.635	-0.132	-0.132	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.898	-0.956	26.483	-0.130	-0.130	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.031	0.019	29.210	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	TYR	0	-0.058	-0.065	30.985	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.922	0.977	30.257	0.105	0.105	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.908	-0.961	32.764	-0.089	-0.089	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.008	-0.003	35.233	0.005	0.005	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.005	0.000	36.116	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.852	0.928	35.243	0.081	0.081	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.050	-0.024	38.885	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.007	0.009	37.209	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.926	0.955	39.798	0.052	0.052	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.025	0.009	35.797	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.021	0.012	36.174	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.002	0.005	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.044	-0.019	30.327	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.045	0.019	32.349	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	ASN	0	-0.038	-0.027	30.520	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	TYR	0	-0.081	-0.096	24.820	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.013	-0.003	29.166	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.006	0.002	30.172	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.032	-0.014	33.215	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.896	-0.937	35.079	-0.069	-0.069	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.889	-0.961	35.351	-0.059	-0.059	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.045	0.003	33.296	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.073	-0.015	32.635	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.881	0.960	32.747	0.059	0.059	0.000	0.000	0.000	0.000
270	A	271	THR	0	0.012	-0.005	27.259	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.033	0.018	25.854	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.003	0.005	25.761	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.074	-0.032	17.972	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.028	0.004	22.581	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.015	0.005	19.132	0.018	0.018	0.000	0.000	0.000	0.000
276	A	277	TRP	0	0.008	0.005	14.223	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.041	0.028	16.201	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	279	HIS	0	0.069	0.053	16.938	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.029	0.016	15.517	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	281	HIS	0	-0.046	-0.038	10.496	-0.073	-0.073	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.011	0.005	12.708	-0.038	-0.038	0.000	0.000	0.000	0.000
282	A	283	PHE	0	0.010	0.016	14.584	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.023	-0.007	11.192	0.006	0.006	0.000	0.000	0.000	0.000
284	A	285	SER	0	0.020	0.004	9.927	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.088	-0.060	10.965	0.019	0.019	0.000	0.000	0.000	0.000
286	A	287	TRP	0	0.014	-0.006	12.168	0.009	0.009	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.010	0.006	7.158	0.022	0.022	0.000	0.000	0.000	0.000
288	A	289	ASN	0	0.022	0.015	11.020	0.073	0.073	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.007	-0.016	12.035	0.058	0.058	0.000	0.000	0.000	0.000
290	A	291	CYS	0	-0.069	-0.020	15.303	0.025	0.025	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.018	0.020	12.554	0.012	0.012	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.010	0.018	11.105	0.038	0.038	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.108	-0.057	13.197	0.046	0.046	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.884	0.956	16.418	0.128	0.128	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.050	-0.023	15.943	0.013	0.013	0.000	0.000	0.000	0.000

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