FMO DATABASE

FMODB ID: 9G5V2

Calculation Name: 2HZS-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: F

ChEMBL ID:

UniProt ID: P32585

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2724347.901517
FMO2-HF: Nuclear repulsion	2632480.170132
FMO2-HF: Total energy	-91867.731385
FMO2-MP2: Total energy	-92134.300191

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(F:2:VAL)

Summations of interaction energy for fragment #1(F:2:VAL)

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.
-18.579	-11.115	9.971	-6.192	-11.244	-0.053

Interaction energy analysis for fragmet #1(F:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.024

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	F	4	GLN	0	0.029	0.016	2.638	-1.092	1.481	1.039	-1.476	-2.136	-0.009
4	F	5	LEU	0	-0.011	-0.001	4.511	0.190	0.269	-0.001	-0.016	-0.062	0.000
5	F	6	SER	0	-0.012	-0.022	8.004	0.051	0.051	0.000	0.000	0.000	0.000
6	F	7	LEU	0	-0.008	-0.002	10.640	0.055	0.055	0.000	0.000	0.000	0.000
7	F	8	PHE	0	0.028	-0.002	11.969	-0.040	-0.040	0.000	0.000	0.000	0.000
8	F	9	GLY	0	0.039	0.016	16.817	0.038	0.038	0.000	0.000	0.000	0.000
9	F	10	SER	0	-0.050	-0.015	20.501	-0.020	-0.020	0.000	0.000	0.000	0.000
10	F	11	ILE	0	-0.014	0.000	23.100	0.017	0.017	0.000	0.000	0.000	0.000
11	F	12	GLY	0	0.075	0.042	26.450	-0.012	-0.012	0.000	0.000	0.000	0.000
12	F	13	ASP	-1	-0.776	-0.896	28.101	-0.174	-0.174	0.000	0.000	0.000	0.000
13	F	14	ASP	-1	-0.936	-0.964	29.970	-0.114	-0.114	0.000	0.000	0.000	0.000
14	F	15	GLY	0	-0.039	-0.018	29.990	0.008	0.008	0.000	0.000	0.000	0.000
15	F	16	TYR	0	-0.007	-0.004	24.224	-0.005	-0.005	0.000	0.000	0.000	0.000
16	F	17	ASP	-1	-0.827	-0.921	27.710	-0.117	-0.117	0.000	0.000	0.000	0.000
17	F	18	LEU	0	-0.008	0.012	29.806	0.006	0.006	0.000	0.000	0.000	0.000
18	F	19	LEU	0	-0.012	0.018	23.092	0.006	0.006	0.000	0.000	0.000	0.000
19	F	20	ILE	0	0.072	0.032	23.703	0.000	0.000	0.000	0.000	0.000	0.000
20	F	21	SER	0	-0.022	-0.006	25.887	0.007	0.007	0.000	0.000	0.000	0.000
21	F	22	THR	0	-0.052	-0.030	25.820	0.011	0.011	0.000	0.000	0.000	0.000
22	F	23	LEU	0	0.009	-0.007	20.415	0.008	0.008	0.000	0.000	0.000	0.000
23	F	24	THR	0	-0.010	-0.004	22.891	0.003	0.003	0.000	0.000	0.000	0.000
24	F	25	THR	0	-0.091	-0.044	25.007	0.012	0.012	0.000	0.000	0.000	0.000
25	F	26	ILE	0	-0.056	-0.018	21.527	0.009	0.009	0.000	0.000	0.000	0.000
26	F	27	SER	0	-0.060	-0.047	20.248	0.011	0.011	0.000	0.000	0.000	0.000
27	F	28	GLY	0	-0.027	0.000	21.706	0.010	0.010	0.000	0.000	0.000	0.000
28	F	29	ASN	0	-0.086	-0.051	21.577	0.006	0.006	0.000	0.000	0.000	0.000
29	F	30	PRO	0	0.038	0.019	23.431	-0.007	-0.007	0.000	0.000	0.000	0.000
30	F	31	PRO	0	-0.014	0.005	21.778	-0.005	-0.005	0.000	0.000	0.000	0.000
31	F	32	LEU	0	-0.025	-0.019	18.104	0.007	0.007	0.000	0.000	0.000	0.000
32	F	33	LEU	0	0.020	0.010	19.700	-0.026	-0.026	0.000	0.000	0.000	0.000
33	F	34	TYR	0	-0.088	-0.051	14.377	0.019	0.019	0.000	0.000	0.000	0.000
34	F	35	ASN	0	0.016	-0.014	17.626	-0.012	-0.012	0.000	0.000	0.000	0.000
35	F	36	SER	0	-0.035	-0.012	14.173	-0.056	-0.056	0.000	0.000	0.000	0.000
36	F	37	LEU	0	0.058	0.048	16.096	0.000	0.000	0.000	0.000	0.000	0.000
37	F	38	CYS	0	-0.062	-0.021	13.787	-0.129	-0.129	0.000	0.000	0.000	0.000
38	F	39	THR	0	0.052	0.031	15.931	0.053	0.053	0.000	0.000	0.000	0.000
39	F	40	VAL	0	-0.015	-0.005	15.664	-0.083	-0.083	0.000	0.000	0.000	0.000
40	F	41	TRP	0	0.007	-0.006	16.248	0.100	0.100	0.000	0.000	0.000	0.000
41	F	42	LYS	1	0.875	0.920	16.974	0.211	0.211	0.000	0.000	0.000	0.000
42	F	43	PRO	0	0.048	0.019	18.530	0.016	0.016	0.000	0.000	0.000	0.000
43	F	44	ASN	0	0.048	0.027	21.220	0.005	0.005	0.000	0.000	0.000	0.000
44	F	45	PRO	0	-0.010	0.001	24.758	0.012	0.012	0.000	0.000	0.000	0.000
45	F	46	SER	0	-0.040	-0.026	27.031	0.015	0.015	0.000	0.000	0.000	0.000
46	F	47	TYR	0	-0.116	-0.060	25.409	0.013	0.013	0.000	0.000	0.000	0.000
47	F	48	ASP	-1	-0.874	-0.941	27.087	-0.110	-0.110	0.000	0.000	0.000	0.000
48	F	49	VAL	0	-0.051	-0.020	23.290	0.006	0.006	0.000	0.000	0.000	0.000
49	F	50	GLU	-1	-0.884	-0.940	25.368	-0.055	-0.055	0.000	0.000	0.000	0.000
50	F	51	ASN	0	-0.029	-0.006	21.846	-0.017	-0.017	0.000	0.000	0.000	0.000
51	F	52	VAL	0	-0.021	-0.019	21.638	0.013	0.013	0.000	0.000	0.000	0.000
52	F	53	ASN	0	-0.024	-0.005	17.590	0.003	0.003	0.000	0.000	0.000	0.000
53	F	54	SER	0	0.006	-0.004	21.303	0.004	0.004	0.000	0.000	0.000	0.000
54	F	55	ARG	1	0.889	0.929	17.340	-0.120	-0.120	0.000	0.000	0.000	0.000
55	F	56	ASN	0	-0.009	-0.009	22.476	0.001	0.001	0.000	0.000	0.000	0.000
56	F	57	GLN	0	0.042	0.033	19.556	0.014	0.014	0.000	0.000	0.000	0.000
57	F	58	LEU	0	0.032	0.019	19.677	-0.005	-0.005	0.000	0.000	0.000	0.000
58	F	59	VAL	0	-0.042	-0.024	16.164	0.022	0.022	0.000	0.000	0.000	0.000
59	F	60	GLU	-1	-0.837	-0.896	15.650	-0.200	-0.200	0.000	0.000	0.000	0.000
60	F	61	PRO	0	0.008	0.021	16.418	-0.028	-0.028	0.000	0.000	0.000	0.000
61	F	62	ASN	0	0.040	0.012	11.228	-0.013	-0.013	0.000	0.000	0.000	0.000
62	F	63	ARG	1	0.820	0.892	14.579	0.449	0.449	0.000	0.000	0.000	0.000
63	F	64	ILE	0	-0.023	-0.004	12.214	-0.104	-0.104	0.000	0.000	0.000	0.000
64	F	65	LYS	1	0.886	0.938	9.537	1.291	1.291	0.000	0.000	0.000	0.000
65	F	66	LEU	0	0.002	0.006	11.260	-0.150	-0.150	0.000	0.000	0.000	0.000
66	F	67	SER	0	-0.081	-0.057	11.267	0.012	0.012	0.000	0.000	0.000	0.000
67	F	68	LYS	1	0.866	0.937	13.165	0.333	0.333	0.000	0.000	0.000	0.000
68	F	69	GLU	-1	-0.850	-0.919	14.871	-0.374	-0.374	0.000	0.000	0.000	0.000
69	F	70	VAL	0	0.029	0.011	17.100	0.010	0.010	0.000	0.000	0.000	0.000
70	F	71	PRO	0	-0.010	0.009	20.889	0.001	0.001	0.000	0.000	0.000	0.000
71	F	72	PHE	0	0.088	0.007	21.487	-0.001	-0.001	0.000	0.000	0.000	0.000
72	F	73	SER	0	0.014	0.015	25.516	0.002	0.002	0.000	0.000	0.000	0.000
73	F	74	TYR	0	-0.042	-0.017	26.200	0.009	0.009	0.000	0.000	0.000	0.000
74	F	75	LEU	0	-0.042	-0.018	21.805	-0.018	-0.018	0.000	0.000	0.000	0.000
75	F	76	ILE	0	-0.016	-0.004	25.950	-0.005	-0.005	0.000	0.000	0.000	0.000
76	F	77	ASP	-1	-0.892	-0.925	29.243	-0.115	-0.115	0.000	0.000	0.000	0.000
77	F	78	GLU	-1	-1.074	-1.028	31.430	-0.096	-0.096	0.000	0.000	0.000	0.000
78	F	143	ASP	-1	-0.803	-0.894	29.482	-0.194	-0.194	0.000	0.000	0.000	0.000
79	F	144	ASP	-1	-0.977	-0.997	30.513	-0.136	-0.136	0.000	0.000	0.000	0.000
80	F	145	ILE	0	-0.009	0.002	27.734	0.006	0.006	0.000	0.000	0.000	0.000
81	F	146	ILE	0	-0.081	-0.040	25.543	-0.005	-0.005	0.000	0.000	0.000	0.000
82	F	147	ASP	-1	-0.899	-0.957	28.603	-0.142	-0.142	0.000	0.000	0.000	0.000
83	F	148	VAL	0	-0.071	-0.044	25.846	-0.012	-0.012	0.000	0.000	0.000	0.000
84	F	149	ASP	-1	-0.921	-0.951	29.137	-0.141	-0.141	0.000	0.000	0.000	0.000
85	F	150	MET	0	-0.075	-0.024	26.894	-0.016	-0.016	0.000	0.000	0.000	0.000
86	F	151	ASP	-1	-0.837	-0.904	29.555	-0.139	-0.139	0.000	0.000	0.000	0.000
87	F	152	ALA	0	-0.009	0.006	29.664	-0.012	-0.012	0.000	0.000	0.000	0.000
88	F	153	SER	0	-0.147	-0.083	31.864	0.009	0.009	0.000	0.000	0.000	0.000
89	F	154	PRO	0	-0.068	-0.043	30.289	-0.009	-0.009	0.000	0.000	0.000	0.000
90	F	155	ALA	0	0.063	0.026	27.318	0.006	0.006	0.000	0.000	0.000	0.000
91	F	156	PRO	0	0.008	0.015	29.259	0.005	0.005	0.000	0.000	0.000	0.000
92	F	157	SER	0	-0.013	-0.010	29.132	-0.008	-0.008	0.000	0.000	0.000	0.000
93	F	158	ASN	0	-0.098	-0.049	29.857	0.004	0.004	0.000	0.000	0.000	0.000
94	F	159	GLU	-1	-0.907	-0.955	27.503	-0.144	-0.144	0.000	0.000	0.000	0.000
95	F	160	SER	0	-0.031	0.000	23.086	-0.006	-0.006	0.000	0.000	0.000	0.000
96	F	161	CYS	0	-0.061	-0.021	20.502	-0.010	-0.010	0.000	0.000	0.000	0.000
97	F	162	SER	0	0.069	0.024	18.704	0.020	0.020	0.000	0.000	0.000	0.000
98	F	163	PRO	0	0.003	-0.016	15.861	-0.017	-0.017	0.000	0.000	0.000	0.000
99	F	164	TRP	0	0.003	0.001	14.215	0.003	0.003	0.000	0.000	0.000	0.000
100	F	165	SER	0	-0.049	-0.028	7.862	0.011	0.011	0.000	0.000	0.000	0.000
101	F	166	LEU	0	0.011	0.001	9.407	0.113	0.113	0.000	0.000	0.000	0.000
102	F	167	GLN	0	-0.023	-0.028	5.263	0.090	0.090	0.000	0.000	0.000	0.000
103	F	168	ILE	0	0.034	0.011	6.995	0.401	0.401	0.000	0.000	0.000	0.000
104	F	169	SER	0	-0.014	0.005	6.760	-0.504	-0.504	0.000	0.000	0.000	0.000
105	F	170	ASP	-1	-0.834	-0.879	7.536	-0.014	-0.014	0.000	0.000	0.000	0.000
106	F	171	ILE	0	-0.034	-0.012	9.455	-0.129	-0.129	0.000	0.000	0.000	0.000
107	F	172	PRO	0	-0.031	-0.011	10.640	0.047	0.047	0.000	0.000	0.000	0.000
108	F	173	ALA	0	0.028	0.017	11.409	0.134	0.134	0.000	0.000	0.000	0.000
109	F	174	ALA	0	-0.025	-0.018	13.059	-0.007	-0.007	0.000	0.000	0.000	0.000
110	F	175	GLY	0	0.014	-0.001	16.752	0.044	0.044	0.000	0.000	0.000	0.000
111	F	176	ASN	0	-0.017	-0.009	18.785	-0.038	-0.038	0.000	0.000	0.000	0.000
112	F	177	ASN	0	-0.039	-0.026	20.761	0.007	0.007	0.000	0.000	0.000	0.000
113	F	178	ARG	1	0.855	0.934	14.300	0.322	0.322	0.000	0.000	0.000	0.000
114	F	179	SER	0	-0.007	-0.027	16.012	-0.026	-0.026	0.000	0.000	0.000	0.000
115	F	180	VAL	0	0.010	-0.006	11.491	-0.019	-0.019	0.000	0.000	0.000	0.000
116	F	181	SER	0	-0.002	-0.010	12.025	0.040	0.040	0.000	0.000	0.000	0.000
117	F	182	MET	0	0.005	0.012	7.746	-0.029	-0.029	0.000	0.000	0.000	0.000
118	F	183	GLN	0	-0.018	-0.022	7.005	0.188	0.188	0.000	0.000	0.000	0.000
119	F	184	THR	0	-0.002	-0.018	3.997	-0.866	-0.683	0.000	-0.063	-0.120	0.000
120	F	185	ILE	0	-0.018	-0.011	2.444	-0.239	1.295	0.724	-0.674	-1.585	-0.001
121	F	186	ALA	0	0.008	0.020	2.067	-9.948	-9.082	5.344	-2.995	-3.215	-0.041
122	F	187	GLU	-1	-0.828	-0.892	3.802	-2.830	-2.518	0.002	-0.045	-0.270	0.000
123	F	188	THR	0	-0.057	-0.023	5.354	0.420	0.473	-0.001	0.000	-0.051	0.000
124	F	189	ILE	0	0.018	0.003	7.887	-0.084	-0.084	0.000	0.000	0.000	0.000
125	F	190	ILE	0	0.001	0.013	11.145	0.116	0.116	0.000	0.000	0.000	0.000
126	F	191	LEU	0	-0.011	-0.013	14.712	-0.010	-0.010	0.000	0.000	0.000	0.000
127	F	192	SER	0	0.011	0.007	17.259	0.015	0.015	0.000	0.000	0.000	0.000
128	F	193	SER	0	-0.032	-0.028	20.221	-0.010	-0.010	0.000	0.000	0.000	0.000
129	F	194	ALA	0	0.046	0.018	22.912	0.012	0.012	0.000	0.000	0.000	0.000
130	F	195	GLY	0	0.015	0.006	26.605	-0.002	-0.002	0.000	0.000	0.000	0.000
131	F	196	LYS	1	0.923	0.934	29.335	0.088	0.088	0.000	0.000	0.000	0.000
132	F	197	ASN	0	0.006	-0.002	27.367	0.011	0.011	0.000	0.000	0.000	0.000
133	F	198	SER	0	0.034	0.017	25.102	-0.008	-0.008	0.000	0.000	0.000	0.000
134	F	199	SER	0	0.098	0.070	23.806	-0.025	-0.025	0.000	0.000	0.000	0.000
135	F	200	VAL	0	0.077	0.015	18.282	0.004	0.004	0.000	0.000	0.000	0.000
136	F	201	SER	0	0.024	0.025	20.792	-0.009	-0.009	0.000	0.000	0.000	0.000
137	F	202	SER	0	-0.043	-0.018	22.984	0.005	0.005	0.000	0.000	0.000	0.000
138	F	203	LEU	0	-0.022	-0.006	19.817	0.011	0.011	0.000	0.000	0.000	0.000
139	F	204	MET	0	0.003	0.013	16.095	-0.003	-0.003	0.000	0.000	0.000	0.000
140	F	205	ASN	0	0.023	0.007	20.194	-0.002	-0.002	0.000	0.000	0.000	0.000
141	F	206	GLY	0	-0.058	-0.019	23.459	0.016	0.016	0.000	0.000	0.000	0.000
142	F	207	LEU	0	-0.051	-0.031	16.470	0.016	0.016	0.000	0.000	0.000	0.000
143	F	208	GLY	0	-0.016	0.006	20.199	-0.002	-0.002	0.000	0.000	0.000	0.000
144	F	209	TYR	0	-0.081	-0.056	16.069	0.013	0.013	0.000	0.000	0.000	0.000
145	F	210	VAL	0	-0.015	-0.011	20.914	0.014	0.014	0.000	0.000	0.000	0.000
146	F	211	PHE	0	0.017	0.016	21.011	-0.029	-0.029	0.000	0.000	0.000	0.000
147	F	212	GLU	-1	-0.832	-0.882	20.535	-0.309	-0.309	0.000	0.000	0.000	0.000
148	F	213	PHE	0	0.037	0.006	17.873	0.015	0.015	0.000	0.000	0.000	0.000
149	F	214	GLN	0	-0.019	-0.016	19.604	-0.055	-0.055	0.000	0.000	0.000	0.000
150	F	215	TYR	0	0.006	-0.003	13.595	0.000	0.000	0.000	0.000	0.000	0.000
151	F	216	LEU	0	0.038	0.030	18.650	-0.039	-0.039	0.000	0.000	0.000	0.000
152	F	217	THR	0	-0.045	-0.027	15.073	0.034	0.034	0.000	0.000	0.000	0.000
153	F	218	ILE	0	0.059	0.016	18.506	-0.005	-0.005	0.000	0.000	0.000	0.000
154	F	219	GLY	0	0.036	0.016	19.589	0.004	0.004	0.000	0.000	0.000	0.000
155	F	220	VAL	0	-0.025	0.001	20.134	0.011	0.011	0.000	0.000	0.000	0.000
156	F	221	LYS	1	0.836	0.913	11.608	0.449	0.449	0.000	0.000	0.000	0.000
157	F	222	PHE	0	0.039	0.024	16.861	0.025	0.025	0.000	0.000	0.000	0.000
158	F	223	PHE	0	-0.002	-0.003	11.906	-0.029	-0.029	0.000	0.000	0.000	0.000
159	F	224	MET	0	0.024	0.009	14.800	0.016	0.016	0.000	0.000	0.000	0.000
160	F	225	LYS	1	0.959	0.969	14.930	-0.008	-0.008	0.000	0.000	0.000	0.000
161	F	226	HIS	0	0.015	-0.001	13.637	0.007	0.007	0.000	0.000	0.000	0.000
162	F	227	GLY	0	0.019	0.023	10.285	0.058	0.058	0.000	0.000	0.000	0.000
163	F	228	LEU	0	-0.036	-0.009	9.996	-0.048	-0.048	0.000	0.000	0.000	0.000
164	F	229	ILE	0	-0.041	-0.012	8.874	0.013	0.013	0.000	0.000	0.000	0.000
165	F	230	LEU	0	0.019	-0.003	12.444	-0.039	-0.039	0.000	0.000	0.000	0.000
166	F	231	GLU	-1	-0.808	-0.865	12.322	-0.598	-0.598	0.000	0.000	0.000	0.000
167	F	232	LEU	0	0.022	0.009	16.513	-0.001	-0.001	0.000	0.000	0.000	0.000
168	F	233	GLN	0	-0.018	-0.004	14.485	-0.016	-0.016	0.000	0.000	0.000	0.000
169	F	234	LYS	1	0.788	0.879	19.861	0.210	0.210	0.000	0.000	0.000	0.000
170	F	235	ILE	0	-0.004	-0.017	17.252	-0.024	-0.024	0.000	0.000	0.000	0.000
171	F	236	TRP	0	0.002	-0.022	21.177	0.013	0.013	0.000	0.000	0.000	0.000
172	F	237	GLN	0	-0.078	-0.045	22.316	-0.052	-0.052	0.000	0.000	0.000	0.000
173	F	238	ILE	0	-0.009	-0.008	23.536	0.018	0.018	0.000	0.000	0.000	0.000
174	F	239	GLU	-1	-0.887	-0.929	25.406	-0.234	-0.234	0.000	0.000	0.000	0.000
175	F	240	GLU	-1	-0.838	-0.934	28.230	-0.167	-0.167	0.000	0.000	0.000	0.000
176	F	241	ALA	0	-0.085	-0.037	31.579	0.010	0.010	0.000	0.000	0.000	0.000
177	F	242	GLY	0	0.012	0.015	31.448	0.008	0.008	0.000	0.000	0.000	0.000
178	F	243	ASN	0	0.033	0.007	27.631	-0.022	-0.022	0.000	0.000	0.000	0.000
179	F	244	SER	0	0.004	-0.004	27.099	0.009	0.009	0.000	0.000	0.000	0.000
180	F	245	GLN	0	0.014	0.003	25.345	-0.027	-0.027	0.000	0.000	0.000	0.000
181	F	246	ILE	0	-0.002	-0.007	20.997	0.011	0.011	0.000	0.000	0.000	0.000
182	F	247	THR	0	-0.048	-0.020	21.386	-0.007	-0.007	0.000	0.000	0.000	0.000
183	F	248	SER	0	-0.011	0.003	24.416	0.015	0.015	0.000	0.000	0.000	0.000
184	F	249	GLY	0	0.026	0.022	28.215	0.004	0.004	0.000	0.000	0.000	0.000
185	F	250	GLY	0	0.007	-0.004	26.799	0.012	0.012	0.000	0.000	0.000	0.000
186	F	251	PHE	0	0.001	0.027	22.631	-0.013	-0.013	0.000	0.000	0.000	0.000
187	F	252	LEU	0	-0.010	-0.004	16.533	0.008	0.008	0.000	0.000	0.000	0.000
188	F	253	LEU	0	-0.016	-0.008	18.380	-0.006	-0.006	0.000	0.000	0.000	0.000
189	F	254	LYS	1	0.854	0.930	8.744	0.976	0.976	0.000	0.000	0.000	0.000
190	F	255	ALA	0	0.035	0.022	13.708	0.028	0.028	0.000	0.000	0.000	0.000
191	F	256	TYR	0	-0.060	-0.082	7.072	-0.106	-0.106	0.000	0.000	0.000	0.000
192	F	257	ILE	0	0.059	0.043	6.977	0.095	0.095	0.000	0.000	0.000	0.000
193	F	258	ASN	0	0.016	0.020	2.567	-1.834	-1.137	0.377	-0.293	-0.781	0.002
194	F	259	VAL	0	0.010	-0.005	3.006	-0.349	0.524	0.133	-0.259	-0.747	0.000
195	F	260	SER	0	0.006	-0.002	2.381	-1.272	-0.181	2.333	-1.482	-1.942	-0.004
196	F	261	ARG	1	0.893	0.959	3.095	-0.787	-1.584	0.021	1.111	-0.335	0.000
197	F	262	GLY	0	0.103	0.059	5.765	0.232	0.232	0.000	0.000	0.000	0.000
198	F	263	THR	0	-0.052	-0.042	6.815	-0.449	-0.449	0.000	0.000	0.000	0.000
199	F	264	ASP	-1	-0.835	-0.916	9.551	0.774	0.774	0.000	0.000	0.000	0.000
200	F	265	ILE	0	0.077	0.037	11.209	-0.031	-0.031	0.000	0.000	0.000	0.000
201	F	266	ASP	-1	-0.875	-0.925	13.754	0.308	0.308	0.000	0.000	0.000	0.000
202	F	267	ARG	1	0.864	0.917	8.678	-0.865	-0.865	0.000	0.000	0.000	0.000
203	F	268	ILE	0	-0.009	0.016	7.587	-0.029	-0.029	0.000	0.000	0.000	0.000
204	F	269	ASN	0	0.064	0.024	10.876	-0.110	-0.110	0.000	0.000	0.000	0.000
205	F	270	TYR	0	-0.047	-0.016	12.900	-0.059	-0.059	0.000	0.000	0.000	0.000
206	F	271	THR	0	-0.009	-0.032	8.261	-0.030	-0.030	0.000	0.000	0.000	0.000
207	F	272	GLU	-1	-0.851	-0.902	11.630	-0.056	-0.056	0.000	0.000	0.000	0.000
208	F	273	THR	0	-0.042	-0.028	13.729	-0.037	-0.037	0.000	0.000	0.000	0.000
209	F	274	VAL	0	-0.026	-0.005	13.512	-0.020	-0.020	0.000	0.000	0.000	0.000
210	F	275	LEU	0	0.002	0.002	10.805	-0.021	-0.021	0.000	0.000	0.000	0.000
211	F	276	MET	0	0.004	-0.002	14.862	-0.022	-0.022	0.000	0.000	0.000	0.000
212	F	277	ASN	0	-0.075	-0.039	18.170	-0.005	-0.005	0.000	0.000	0.000	0.000
213	F	278	LEU	0	0.042	0.035	16.347	-0.006	-0.006	0.000	0.000	0.000	0.000
214	F	279	LYS	1	0.806	0.884	18.760	0.134	0.134	0.000	0.000	0.000	0.000
215	F	280	LYS	1	0.798	0.883	20.401	0.046	0.046	0.000	0.000	0.000	0.000
216	F	281	GLU	-1	-0.921	-0.965	22.151	-0.054	-0.054	0.000	0.000	0.000	0.000
217	F	282	LEU	0	0.029	0.016	20.500	0.000	0.000	0.000	0.000	0.000	0.000
218	F	283	GLN	0	0.024	0.018	24.262	0.005	0.005	0.000	0.000	0.000	0.000
219	F	284	GLY	0	-0.042	-0.021	26.059	0.010	0.010	0.000	0.000	0.000	0.000
220	F	285	TYR	0	-0.055	-0.021	27.065	0.003	0.003	0.000	0.000	0.000	0.000
221	F	286	ILE	0	0.009	-0.003	23.323	-0.006	-0.006	0.000	0.000	0.000	0.000
222	F	287	GLU	-1	-0.786	-0.866	22.610	-0.139	-0.139	0.000	0.000	0.000	0.000
223	F	288	LEU	0	0.018	0.011	17.138	-0.019	-0.019	0.000	0.000	0.000	0.000
224	F	289	SER	0	-0.017	-0.020	19.318	0.018	0.018	0.000	0.000	0.000	0.000
225	F	290	VAL	0	-0.035	-0.009	15.415	-0.043	-0.043	0.000	0.000	0.000	0.000
226	F	291	PRO	0	0.011	0.020	14.761	0.032	0.032	0.000	0.000	0.000	0.000
227	F	292	ASP	-1	-0.750	-0.869	16.905	-0.280	-0.280	0.000	0.000	0.000	0.000
228	F	293	ARG	1	0.859	0.927	15.157	0.211	0.211	0.000	0.000	0.000	0.000
229	F	294	GLN	0	0.017	-0.009	15.592	-0.039	-0.039	0.000	0.000	0.000	0.000
230	F	295	SER	0	-0.030	-0.035	17.973	-0.010	-0.010	0.000	0.000	0.000	0.000
231	F	296	MET	0	-0.071	-0.022	10.882	0.005	0.005	0.000	0.000	0.000	0.000
232	F	297	ASP	-1	-0.777	-0.864	12.727	-0.503	-0.503	0.000	0.000	0.000	0.000
233	F	298	SER	0	0.000	-0.005	12.371	-0.003	-0.003	0.000	0.000	0.000	0.000
234	F	299	ARG	1	0.758	0.838	14.538	0.315	0.315	0.000	0.000	0.000	0.000
235	F	300	VAL	0	-0.035	-0.013	16.608	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:2:VAL)