FMO DATABASE

FMODB ID: LJ539

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2726952.170034
FMO2-HF: Nuclear repulsion	2635085.519556
FMO2-HF: Total energy	-91866.650478
FMO2-MP2: Total energy	-92133.308724

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.
-15.896	-7.26	8.406	-5.96	-11.08	-0.047

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 : -0.052 / q_NPA : -0.026

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	0.039	0.022	3.251	-0.817	1.618	0.085	-1.039	-1.481	-0.001
4	F	5	LEU	0	-0.009	-0.002	4.728	0.135	0.220	-0.001	-0.010	-0.075	0.000
5	F	6	SER	0	-0.024	-0.034	8.114	0.028	0.028	0.000	0.000	0.000	0.000
6	F	7	LEU	0	-0.007	-0.002	10.838	0.048	0.048	0.000	0.000	0.000	0.000
7	F	8	PHE	0	0.010	-0.008	12.312	-0.028	-0.028	0.000	0.000	0.000	0.000
8	F	9	GLY	0	0.076	0.041	16.963	0.035	0.035	0.000	0.000	0.000	0.000
9	F	10	SER	0	-0.063	-0.020	20.546	-0.019	-0.019	0.000	0.000	0.000	0.000
10	F	11	ILE	0	0.014	0.011	23.160	0.015	0.015	0.000	0.000	0.000	0.000
11	F	12	GLY	0	0.052	0.043	26.319	-0.010	-0.010	0.000	0.000	0.000	0.000
12	F	13	ASP	-1	-0.769	-0.911	28.536	-0.140	-0.140	0.000	0.000	0.000	0.000
13	F	14	ASP	-1	-0.944	-0.961	30.158	-0.089	-0.089	0.000	0.000	0.000	0.000
14	F	15	GLY	0	-0.066	-0.035	29.828	0.006	0.006	0.000	0.000	0.000	0.000
15	F	16	TYR	0	-0.002	-0.009	24.327	-0.003	-0.003	0.000	0.000	0.000	0.000
16	F	17	ASP	-1	-0.818	-0.918	27.885	-0.091	-0.091	0.000	0.000	0.000	0.000
17	F	18	LEU	0	-0.028	-0.002	29.954	0.005	0.005	0.000	0.000	0.000	0.000
18	F	19	LEU	0	0.005	0.005	22.870	0.004	0.004	0.000	0.000	0.000	0.000
19	F	20	ILE	0	0.062	0.034	23.953	0.001	0.001	0.000	0.000	0.000	0.000
20	F	21	SER	0	0.008	0.005	25.805	0.004	0.004	0.000	0.000	0.000	0.000
21	F	22	THR	0	-0.073	-0.026	26.073	0.010	0.010	0.000	0.000	0.000	0.000
22	F	23	LEU	0	0.010	-0.005	20.504	0.008	0.008	0.000	0.000	0.000	0.000
23	F	24	THR	0	-0.022	-0.005	23.268	0.004	0.004	0.000	0.000	0.000	0.000
24	F	25	THR	0	-0.081	-0.030	25.408	0.009	0.009	0.000	0.000	0.000	0.000
25	F	26	ILE	0	-0.055	-0.015	21.738	0.007	0.007	0.000	0.000	0.000	0.000
26	F	27	SER	0	-0.062	-0.046	20.278	0.009	0.009	0.000	0.000	0.000	0.000
27	F	28	GLY	0	-0.038	-0.016	21.859	0.010	0.010	0.000	0.000	0.000	0.000
28	F	29	ASN	0	-0.080	-0.034	21.681	0.005	0.005	0.000	0.000	0.000	0.000
29	F	30	PRO	0	0.038	0.015	23.461	-0.004	-0.004	0.000	0.000	0.000	0.000
30	F	31	PRO	0	0.007	0.005	21.581	-0.002	-0.002	0.000	0.000	0.000	0.000
31	F	32	LEU	0	-0.044	-0.018	18.221	0.007	0.007	0.000	0.000	0.000	0.000
32	F	33	LEU	0	0.023	0.014	19.828	-0.020	-0.020	0.000	0.000	0.000	0.000
33	F	34	TYR	0	-0.066	-0.029	14.693	0.016	0.016	0.000	0.000	0.000	0.000
34	F	35	ASN	0	0.028	-0.009	18.168	-0.013	-0.013	0.000	0.000	0.000	0.000
35	F	36	SER	0	-0.040	-0.016	14.510	-0.048	-0.048	0.000	0.000	0.000	0.000
36	F	37	LEU	0	0.049	0.035	16.538	0.007	0.007	0.000	0.000	0.000	0.000
37	F	38	CYS	0	-0.068	-0.025	13.893	-0.097	-0.097	0.000	0.000	0.000	0.000
38	F	39	THR	0	0.042	0.021	15.902	0.048	0.048	0.000	0.000	0.000	0.000
39	F	40	VAL	0	-0.013	-0.017	15.363	-0.069	-0.069	0.000	0.000	0.000	0.000
40	F	41	TRP	0	0.006	-0.003	16.472	0.087	0.087	0.000	0.000	0.000	0.000
41	F	42	LYS	1	0.862	0.917	17.256	0.191	0.191	0.000	0.000	0.000	0.000
42	F	43	PRO	0	0.042	0.019	18.763	0.015	0.015	0.000	0.000	0.000	0.000
43	F	44	ASN	0	0.036	0.004	21.247	0.014	0.014	0.000	0.000	0.000	0.000
44	F	45	PRO	0	-0.030	-0.014	24.698	0.007	0.007	0.000	0.000	0.000	0.000
45	F	46	SER	0	-0.033	-0.008	26.958	0.014	0.014	0.000	0.000	0.000	0.000
46	F	47	TYR	0	-0.106	-0.049	25.501	0.012	0.012	0.000	0.000	0.000	0.000
47	F	48	ASP	-1	-0.866	-0.949	27.209	-0.109	-0.109	0.000	0.000	0.000	0.000
48	F	49	VAL	0	-0.074	-0.015	23.286	0.007	0.007	0.000	0.000	0.000	0.000
49	F	50	GLU	-1	-0.917	-0.958	25.420	-0.063	-0.063	0.000	0.000	0.000	0.000
50	F	51	ASN	0	0.009	0.004	21.574	-0.023	-0.023	0.000	0.000	0.000	0.000
51	F	52	VAL	0	0.017	-0.001	21.734	0.016	0.016	0.000	0.000	0.000	0.000
52	F	53	ASN	0	0.000	0.022	17.755	-0.023	-0.023	0.000	0.000	0.000	0.000
53	F	54	SER	0	-0.001	-0.001	21.768	0.005	0.005	0.000	0.000	0.000	0.000
54	F	55	ARG	1	0.884	0.901	16.694	-0.095	-0.095	0.000	0.000	0.000	0.000
55	F	56	ASN	0	-0.018	-0.022	22.325	0.006	0.006	0.000	0.000	0.000	0.000
56	F	57	GLN	0	0.054	0.044	19.067	0.010	0.010	0.000	0.000	0.000	0.000
57	F	58	LEU	0	0.021	0.024	19.866	-0.012	-0.012	0.000	0.000	0.000	0.000
58	F	59	VAL	0	-0.033	-0.016	16.003	0.016	0.016	0.000	0.000	0.000	0.000
59	F	60	GLU	-1	-0.859	-0.911	15.199	-0.169	-0.169	0.000	0.000	0.000	0.000
60	F	61	PRO	0	0.026	0.026	16.134	-0.035	-0.035	0.000	0.000	0.000	0.000
61	F	62	ASN	0	0.039	0.016	11.715	-0.009	-0.009	0.000	0.000	0.000	0.000
62	F	63	ARG	1	0.840	0.908	14.994	0.384	0.384	0.000	0.000	0.000	0.000
63	F	64	ILE	0	-0.037	-0.011	12.394	-0.091	-0.091	0.000	0.000	0.000	0.000
64	F	65	LYS	1	0.897	0.943	9.331	1.173	1.173	0.000	0.000	0.000	0.000
65	F	66	LEU	0	0.008	0.005	11.408	-0.128	-0.128	0.000	0.000	0.000	0.000
66	F	67	SER	0	-0.077	-0.051	11.196	0.044	0.044	0.000	0.000	0.000	0.000
67	F	68	LYS	1	0.962	0.963	13.035	0.273	0.273	0.000	0.000	0.000	0.000
68	F	69	GLU	-1	-0.898	-0.928	14.939	-0.338	-0.338	0.000	0.000	0.000	0.000
69	F	70	VAL	0	-0.011	-0.003	17.377	0.012	0.012	0.000	0.000	0.000	0.000
70	F	71	PRO	0	0.003	0.014	21.074	0.003	0.003	0.000	0.000	0.000	0.000
71	F	72	PHE	0	0.110	0.018	21.740	-0.001	-0.001	0.000	0.000	0.000	0.000
72	F	73	SER	0	-0.011	0.009	25.427	0.002	0.002	0.000	0.000	0.000	0.000
73	F	74	TYR	0	-0.044	-0.025	26.200	0.009	0.009	0.000	0.000	0.000	0.000
74	F	75	LEU	0	-0.054	-0.029	22.141	-0.012	-0.012	0.000	0.000	0.000	0.000
75	F	76	ILE	0	-0.049	-0.028	26.263	-0.002	-0.002	0.000	0.000	0.000	0.000
76	F	77	ASP	-1	-0.876	-0.915	29.540	-0.102	-0.102	0.000	0.000	0.000	0.000
77	F	78	GLU	-1	-1.056	-1.016	31.523	-0.081	-0.081	0.000	0.000	0.000	0.000
78	F	143	ASP	-1	-0.795	-0.889	29.625	-0.165	-0.165	0.000	0.000	0.000	0.000
79	F	144	ASP	-1	-0.997	-1.002	30.633	-0.115	-0.115	0.000	0.000	0.000	0.000
80	F	145	ILE	0	-0.009	0.003	27.603	0.005	0.005	0.000	0.000	0.000	0.000
81	F	146	ILE	0	-0.067	-0.045	25.853	-0.004	-0.004	0.000	0.000	0.000	0.000
82	F	147	ASP	-1	-0.908	-0.953	29.040	-0.121	-0.121	0.000	0.000	0.000	0.000
83	F	148	VAL	0	-0.068	-0.032	25.766	-0.007	-0.007	0.000	0.000	0.000	0.000
84	F	149	ASP	-1	-0.915	-0.946	29.099	-0.126	-0.126	0.000	0.000	0.000	0.000
85	F	150	MET	0	-0.084	-0.041	27.025	-0.016	-0.016	0.000	0.000	0.000	0.000
86	F	151	ASP	-1	-0.854	-0.913	29.549	-0.131	-0.131	0.000	0.000	0.000	0.000
87	F	152	ALA	0	-0.017	-0.002	29.967	-0.009	-0.009	0.000	0.000	0.000	0.000
88	F	153	SER	0	-0.141	-0.078	32.184	0.009	0.009	0.000	0.000	0.000	0.000
89	F	154	PRO	0	-0.052	-0.034	30.214	-0.007	-0.007	0.000	0.000	0.000	0.000
90	F	155	ALA	0	0.050	0.025	27.505	0.004	0.004	0.000	0.000	0.000	0.000
91	F	156	PRO	0	0.029	0.021	29.377	0.006	0.006	0.000	0.000	0.000	0.000
92	F	157	SER	0	0.008	0.006	29.647	-0.008	-0.008	0.000	0.000	0.000	0.000
93	F	158	ASN	0	-0.107	-0.053	30.153	0.005	0.005	0.000	0.000	0.000	0.000
94	F	159	GLU	-1	-0.925	-0.959	27.694	-0.139	-0.139	0.000	0.000	0.000	0.000
95	F	160	SER	0	-0.004	0.016	23.171	-0.008	-0.008	0.000	0.000	0.000	0.000
96	F	161	CYS	0	-0.077	-0.021	20.453	-0.010	-0.010	0.000	0.000	0.000	0.000
97	F	162	SER	0	0.063	0.031	18.950	0.017	0.017	0.000	0.000	0.000	0.000
98	F	163	PRO	0	0.017	-0.011	15.898	-0.019	-0.019	0.000	0.000	0.000	0.000
99	F	164	TRP	0	-0.003	-0.002	14.280	0.005	0.005	0.000	0.000	0.000	0.000
100	F	165	SER	0	-0.048	-0.023	7.828	-0.015	-0.015	0.000	0.000	0.000	0.000
101	F	166	LEU	0	0.006	0.000	9.870	0.067	0.067	0.000	0.000	0.000	0.000
102	F	167	GLN	0	-0.016	-0.036	5.428	-0.021	-0.021	0.000	0.000	0.000	0.000
103	F	168	ILE	0	0.036	0.022	7.145	0.350	0.350	0.000	0.000	0.000	0.000
104	F	169	SER	0	-0.003	0.012	7.000	-0.474	-0.474	0.000	0.000	0.000	0.000
105	F	170	ASP	-1	-0.852	-0.916	7.756	-0.007	-0.007	0.000	0.000	0.000	0.000
106	F	171	ILE	0	-0.045	-0.011	9.602	-0.129	-0.129	0.000	0.000	0.000	0.000
107	F	172	PRO	0	-0.029	-0.014	10.691	0.064	0.064	0.000	0.000	0.000	0.000
108	F	173	ALA	0	0.036	0.023	11.157	0.102	0.102	0.000	0.000	0.000	0.000
109	F	174	ALA	0	-0.023	-0.014	12.816	-0.022	-0.022	0.000	0.000	0.000	0.000
110	F	175	GLY	0	0.013	-0.010	16.497	0.033	0.033	0.000	0.000	0.000	0.000
111	F	176	ASN	0	-0.037	-0.011	18.423	-0.033	-0.033	0.000	0.000	0.000	0.000
112	F	177	ASN	0	-0.017	-0.010	21.408	0.007	0.007	0.000	0.000	0.000	0.000
113	F	178	ARG	1	0.882	0.964	14.692	0.221	0.221	0.000	0.000	0.000	0.000
114	F	179	SER	0	-0.023	-0.030	16.357	-0.028	-0.028	0.000	0.000	0.000	0.000
115	F	180	VAL	0	0.029	-0.016	11.729	-0.022	-0.022	0.000	0.000	0.000	0.000
116	F	181	SER	0	-0.012	-0.003	11.786	0.043	0.043	0.000	0.000	0.000	0.000
117	F	182	MET	0	0.019	0.016	7.914	0.005	0.005	0.000	0.000	0.000	0.000
118	F	183	GLN	0	-0.012	-0.016	6.561	0.155	0.155	0.000	0.000	0.000	0.000
119	F	184	THR	0	0.024	0.026	3.991	-0.869	-0.653	0.001	-0.085	-0.132	0.000
120	F	185	ILE	0	-0.031	-0.018	2.405	-0.368	1.097	0.804	-0.643	-1.626	-0.001
121	F	186	ALA	0	-0.016	0.001	2.317	-8.849	-6.736	3.012	-2.314	-2.811	-0.034
122	F	187	GLU	-1	-0.822	-0.892	3.969	-2.029	-1.767	0.001	-0.038	-0.225	0.000
123	F	188	THR	0	-0.059	-0.024	5.416	0.295	0.295	0.000	0.000	0.000	0.000
124	F	189	ILE	0	0.023	0.008	8.023	-0.029	-0.029	0.000	0.000	0.000	0.000
125	F	190	ILE	0	-0.026	0.004	11.201	0.092	0.092	0.000	0.000	0.000	0.000
126	F	191	LEU	0	0.014	-0.002	14.739	0.003	0.003	0.000	0.000	0.000	0.000
127	F	192	SER	0	0.025	0.011	17.154	0.018	0.018	0.000	0.000	0.000	0.000
128	F	193	SER	0	-0.075	-0.053	20.330	-0.009	-0.009	0.000	0.000	0.000	0.000
129	F	194	ALA	0	0.045	0.017	22.946	0.012	0.012	0.000	0.000	0.000	0.000
130	F	195	GLY	0	0.004	0.004	26.443	-0.003	-0.003	0.000	0.000	0.000	0.000
131	F	196	LYS	1	0.934	0.957	29.172	0.093	0.093	0.000	0.000	0.000	0.000
132	F	197	ASN	0	0.032	0.003	27.489	0.006	0.006	0.000	0.000	0.000	0.000
133	F	198	SER	0	0.009	-0.004	25.203	-0.005	-0.005	0.000	0.000	0.000	0.000
134	F	199	SER	0	0.112	0.078	24.011	-0.021	-0.021	0.000	0.000	0.000	0.000
135	F	200	VAL	0	0.061	0.005	18.213	0.004	0.004	0.000	0.000	0.000	0.000
136	F	201	SER	0	0.016	0.021	20.798	-0.010	-0.010	0.000	0.000	0.000	0.000
137	F	202	SER	0	-0.011	-0.011	23.132	0.004	0.004	0.000	0.000	0.000	0.000
138	F	203	LEU	0	-0.007	-0.002	20.087	0.007	0.007	0.000	0.000	0.000	0.000
139	F	204	MET	0	0.012	0.022	16.062	-0.009	-0.009	0.000	0.000	0.000	0.000
140	F	205	ASN	0	0.025	0.016	20.119	-0.006	-0.006	0.000	0.000	0.000	0.000
141	F	206	GLY	0	-0.074	-0.027	23.206	0.015	0.015	0.000	0.000	0.000	0.000
142	F	207	LEU	0	-0.050	-0.029	16.422	0.013	0.013	0.000	0.000	0.000	0.000
143	F	208	GLY	0	-0.021	0.003	20.557	0.002	0.002	0.000	0.000	0.000	0.000
144	F	209	TYR	0	-0.111	-0.075	16.372	0.005	0.005	0.000	0.000	0.000	0.000
145	F	210	VAL	0	-0.009	-0.007	21.030	0.020	0.020	0.000	0.000	0.000	0.000
146	F	211	PHE	0	0.018	0.017	21.274	-0.030	-0.030	0.000	0.000	0.000	0.000
147	F	212	GLU	-1	-0.805	-0.873	20.502	-0.276	-0.276	0.000	0.000	0.000	0.000
148	F	213	PHE	0	0.037	0.006	17.823	0.016	0.016	0.000	0.000	0.000	0.000
149	F	214	GLN	0	0.032	0.019	19.451	-0.058	-0.058	0.000	0.000	0.000	0.000
150	F	215	TYR	0	-0.010	0.000	13.780	0.005	0.005	0.000	0.000	0.000	0.000
151	F	216	LEU	0	0.028	0.021	18.690	-0.039	-0.039	0.000	0.000	0.000	0.000
152	F	217	THR	0	-0.041	-0.016	15.531	0.023	0.023	0.000	0.000	0.000	0.000
153	F	218	ILE	0	0.053	0.025	18.715	-0.007	-0.007	0.000	0.000	0.000	0.000
154	F	219	GLY	0	0.043	0.012	19.744	0.002	0.002	0.000	0.000	0.000	0.000
155	F	220	VAL	0	-0.022	-0.003	20.295	0.010	0.010	0.000	0.000	0.000	0.000
156	F	221	LYS	1	0.840	0.912	11.555	0.358	0.358	0.000	0.000	0.000	0.000
157	F	222	PHE	0	0.027	0.012	16.806	0.021	0.021	0.000	0.000	0.000	0.000
158	F	223	PHE	0	-0.001	-0.001	12.237	-0.014	-0.014	0.000	0.000	0.000	0.000
159	F	224	MET	0	0.034	0.018	15.072	0.014	0.014	0.000	0.000	0.000	0.000
160	F	225	LYS	1	0.946	0.957	15.251	-0.031	-0.031	0.000	0.000	0.000	0.000
161	F	226	HIS	0	0.005	-0.009	13.500	0.011	0.011	0.000	0.000	0.000	0.000
162	F	227	GLY	0	0.023	0.020	10.363	0.047	0.047	0.000	0.000	0.000	0.000
163	F	228	LEU	0	-0.016	0.006	10.230	-0.037	-0.037	0.000	0.000	0.000	0.000
164	F	229	ILE	0	-0.037	-0.013	9.248	0.005	0.005	0.000	0.000	0.000	0.000
165	F	230	LEU	0	0.020	-0.008	12.772	-0.030	-0.030	0.000	0.000	0.000	0.000
166	F	231	GLU	-1	-0.814	-0.877	12.518	-0.491	-0.491	0.000	0.000	0.000	0.000
167	F	232	LEU	0	0.008	0.011	16.400	-0.002	-0.002	0.000	0.000	0.000	0.000
168	F	233	GLN	0	-0.041	-0.036	14.412	-0.020	-0.020	0.000	0.000	0.000	0.000
169	F	234	LYS	1	0.842	0.925	19.846	0.179	0.179	0.000	0.000	0.000	0.000
170	F	235	ILE	0	-0.007	-0.024	17.396	-0.024	-0.024	0.000	0.000	0.000	0.000
171	F	236	TRP	0	-0.005	-0.031	21.247	0.014	0.014	0.000	0.000	0.000	0.000
172	F	237	GLN	0	-0.099	-0.058	22.429	-0.046	-0.046	0.000	0.000	0.000	0.000
173	F	238	ILE	0	-0.018	-0.026	23.681	0.014	0.014	0.000	0.000	0.000	0.000
174	F	239	GLU	-1	-0.906	-0.941	25.395	-0.203	-0.203	0.000	0.000	0.000	0.000
175	F	240	GLU	-1	-0.840	-0.928	28.177	-0.149	-0.149	0.000	0.000	0.000	0.000
176	F	241	ALA	0	-0.083	-0.032	31.465	0.009	0.009	0.000	0.000	0.000	0.000
177	F	242	GLY	0	0.009	0.004	32.145	0.002	0.002	0.000	0.000	0.000	0.000
178	F	243	ASN	0	0.033	0.007	27.531	-0.017	-0.017	0.000	0.000	0.000	0.000
179	F	244	SER	0	0.035	0.018	27.475	0.007	0.007	0.000	0.000	0.000	0.000
180	F	245	GLN	0	0.017	0.000	25.561	-0.022	-0.022	0.000	0.000	0.000	0.000
181	F	246	ILE	0	0.011	0.007	21.374	0.009	0.009	0.000	0.000	0.000	0.000
182	F	247	THR	0	-0.063	-0.025	21.508	-0.003	-0.003	0.000	0.000	0.000	0.000
183	F	248	SER	0	-0.021	-0.001	24.500	0.014	0.014	0.000	0.000	0.000	0.000
184	F	249	GLY	0	0.025	0.021	28.259	0.002	0.002	0.000	0.000	0.000	0.000
185	F	250	GLY	0	0.014	-0.001	27.118	0.012	0.012	0.000	0.000	0.000	0.000
186	F	251	PHE	0	-0.012	0.015	22.498	-0.013	-0.013	0.000	0.000	0.000	0.000
187	F	252	LEU	0	-0.017	0.000	16.747	0.008	0.008	0.000	0.000	0.000	0.000
188	F	253	LEU	0	-0.031	-0.020	18.366	-0.007	-0.007	0.000	0.000	0.000	0.000
189	F	254	LYS	1	0.875	0.937	8.946	0.817	0.817	0.000	0.000	0.000	0.000
190	F	255	ALA	0	0.041	0.032	13.564	0.017	0.017	0.000	0.000	0.000	0.000
191	F	256	TYR	0	-0.073	-0.085	7.053	-0.076	-0.076	0.000	0.000	0.000	0.000
192	F	257	ILE	0	0.042	0.027	7.081	0.086	0.086	0.000	0.000	0.000	0.000
193	F	258	ASN	0	0.004	0.022	2.516	-1.496	-1.012	0.660	-0.280	-0.863	0.002
194	F	259	VAL	0	-0.004	-0.008	3.213	-0.288	0.552	0.090	-0.234	-0.696	0.000
195	F	260	SER	0	0.012	-0.003	2.297	-1.426	-0.395	3.712	-2.233	-2.510	-0.010
196	F	261	ARG	1	0.870	0.936	3.074	-0.401	-0.779	0.043	0.923	-0.587	-0.003
197	F	262	GLY	0	0.097	0.060	4.754	0.710	0.793	-0.001	-0.007	-0.074	0.000
198	F	263	THR	0	-0.024	-0.034	6.186	-0.434	-0.434	0.000	0.000	0.000	0.000
199	F	264	ASP	-1	-0.817	-0.903	9.296	0.631	0.631	0.000	0.000	0.000	0.000
200	F	265	ILE	0	0.082	0.026	11.176	-0.018	-0.018	0.000	0.000	0.000	0.000
201	F	266	ASP	-1	-0.863	-0.910	13.470	0.316	0.316	0.000	0.000	0.000	0.000
202	F	267	ARG	1	0.863	0.915	8.376	-0.819	-0.819	0.000	0.000	0.000	0.000
203	F	268	ILE	0	-0.020	0.017	7.308	0.004	0.004	0.000	0.000	0.000	0.000
204	F	269	ASN	0	0.068	0.027	10.735	-0.099	-0.099	0.000	0.000	0.000	0.000
205	F	270	TYR	0	-0.069	-0.027	12.695	-0.062	-0.062	0.000	0.000	0.000	0.000
206	F	271	THR	0	-0.004	-0.032	8.314	-0.034	-0.034	0.000	0.000	0.000	0.000
207	F	272	GLU	-1	-0.849	-0.896	11.699	0.016	0.016	0.000	0.000	0.000	0.000
208	F	273	THR	0	-0.054	-0.028	13.580	-0.044	-0.044	0.000	0.000	0.000	0.000
209	F	274	VAL	0	-0.026	-0.005	13.531	-0.026	-0.026	0.000	0.000	0.000	0.000
210	F	275	LEU	0	0.026	0.014	10.698	-0.022	-0.022	0.000	0.000	0.000	0.000
211	F	276	MET	0	-0.012	-0.006	14.849	-0.026	-0.026	0.000	0.000	0.000	0.000
212	F	277	ASN	0	-0.040	-0.026	18.075	-0.012	-0.012	0.000	0.000	0.000	0.000
213	F	278	LEU	0	0.045	0.044	16.406	-0.006	-0.006	0.000	0.000	0.000	0.000
214	F	279	LYS	1	0.870	0.931	18.650	0.080	0.080	0.000	0.000	0.000	0.000
215	F	280	LYS	1	0.808	0.884	20.267	0.017	0.017	0.000	0.000	0.000	0.000
216	F	281	GLU	-1	-0.946	-0.976	22.316	-0.025	-0.025	0.000	0.000	0.000	0.000
217	F	282	LEU	0	0.025	0.018	20.664	-0.001	-0.001	0.000	0.000	0.000	0.000
218	F	283	GLN	0	0.031	0.005	24.330	0.001	0.001	0.000	0.000	0.000	0.000
219	F	284	GLY	0	-0.065	-0.031	26.022	0.005	0.005	0.000	0.000	0.000	0.000
220	F	285	TYR	0	-0.046	-0.012	26.706	0.002	0.002	0.000	0.000	0.000	0.000
221	F	286	ILE	0	0.028	0.005	22.957	-0.006	-0.006	0.000	0.000	0.000	0.000
222	F	287	GLU	-1	-0.932	-0.948	23.309	-0.107	-0.107	0.000	0.000	0.000	0.000
223	F	288	LEU	0	0.041	0.030	17.302	-0.013	-0.013	0.000	0.000	0.000	0.000
224	F	289	SER	0	-0.017	-0.034	19.221	0.016	0.016	0.000	0.000	0.000	0.000
225	F	290	VAL	0	-0.037	-0.013	15.378	-0.037	-0.037	0.000	0.000	0.000	0.000
226	F	291	PRO	0	0.037	0.035	14.995	0.025	0.025	0.000	0.000	0.000	0.000
227	F	292	ASP	-1	-0.781	-0.912	17.026	-0.212	-0.212	0.000	0.000	0.000	0.000
228	F	293	ARG	1	0.871	0.938	15.341	0.140	0.140	0.000	0.000	0.000	0.000
229	F	294	GLN	0	0.001	-0.014	15.793	-0.036	-0.036	0.000	0.000	0.000	0.000
230	F	295	SER	0	-0.023	-0.008	17.778	0.002	0.002	0.000	0.000	0.000	0.000
231	F	296	MET	0	-0.091	-0.038	10.850	0.003	0.003	0.000	0.000	0.000	0.000
232	F	297	ASP	-1	-0.777	-0.873	12.586	-0.425	-0.425	0.000	0.000	0.000	0.000
233	F	298	SER	0	-0.001	-0.006	12.721	0.000	0.000	0.000	0.000	0.000	0.000
234	F	299	ARG	1	0.783	0.841	14.590	0.258	0.258	0.000	0.000	0.000	0.000
235	F	300	VAL	0	-0.042	-0.014	16.695	0.024	0.024	0.000	0.000	0.000	0.000

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