FMO DATABASE

FMODB ID: YZV42

Calculation Name: 1YF5-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YF5

Chain ID: L

ChEMBL ID:

UniProt ID: P45782

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2910042.719523
FMO2-HF: Nuclear repulsion	2817703.451073
FMO2-HF: Total energy	-92339.26845
FMO2-MP2: Total energy	-92610.396844

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(L:2:SER)

Summations of interaction energy for fragment #1(L: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.
-5.145	-0.038000000000001	0.254	-2.103	-3.258	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.013

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	L	4	PHE	0	-0.008	-0.019	3.280	1.760	4.863	0.207	-1.508	-1.803	0.002
4	L	5	LEU	0	0.022	0.031	6.165	-0.656	-0.656	0.000	0.000	0.000	0.000
5	L	6	THR	0	-0.015	-0.021	9.451	0.356	0.356	0.000	0.000	0.000	0.000
6	L	7	VAL	0	0.019	0.003	12.112	-0.119	-0.119	0.000	0.000	0.000	0.000
7	L	8	ARG	1	0.825	0.911	15.550	-0.048	-0.048	0.000	0.000	0.000	0.000
8	L	9	LEU	0	-0.004	-0.008	18.778	-0.025	-0.025	0.000	0.000	0.000	0.000
9	L	10	SER	0	0.033	0.015	21.050	0.011	0.011	0.000	0.000	0.000	0.000
10	L	11	SER	0	-0.083	-0.085	24.716	0.000	0.000	0.000	0.000	0.000	0.000
11	L	12	GLN	0	-0.042	-0.010	27.537	-0.006	-0.006	0.000	0.000	0.000	0.000
12	L	13	LYS	1	0.927	0.957	27.120	-0.141	-0.141	0.000	0.000	0.000	0.000
13	L	14	GLU	-1	-0.899	-0.948	27.389	0.058	0.058	0.000	0.000	0.000	0.000
14	L	15	ALA	0	0.037	0.032	27.010	-0.011	-0.011	0.000	0.000	0.000	0.000
15	L	16	ASP	-1	-0.929	-0.970	25.044	-0.001	-0.001	0.000	0.000	0.000	0.000
16	L	17	ILE	0	-0.064	-0.025	19.172	0.014	0.014	0.000	0.000	0.000	0.000
17	L	18	PRO	0	-0.040	-0.024	19.308	-0.021	-0.021	0.000	0.000	0.000	0.000
18	L	19	TRP	0	0.020	0.004	14.228	0.034	0.034	0.000	0.000	0.000	0.000
19	L	20	LEU	0	-0.034	-0.038	12.043	-0.073	-0.073	0.000	0.000	0.000	0.000
20	L	21	VAL	0	-0.002	0.010	8.672	0.122	0.122	0.000	0.000	0.000	0.000
21	L	22	TRP	0	0.008	-0.009	7.063	-0.070	-0.070	0.000	0.000	0.000	0.000
22	L	23	SER	0	0.053	0.027	5.729	-0.724	-0.724	0.000	0.000	0.000	0.000
23	L	24	ALA	0	-0.005	-0.015	3.289	0.616	0.925	0.006	-0.072	-0.243	0.000
24	L	25	GLU	-1	-1.004	-0.996	3.169	-5.310	-4.358	0.033	-0.345	-0.640	-0.001
25	L	26	GLN	0	-0.011	-0.010	4.898	1.278	1.360	-0.001	-0.005	-0.075	0.000
26	L	27	GLN	0	-0.036	-0.004	7.388	0.267	0.267	0.000	0.000	0.000	0.000
27	L	28	GLU	-1	-0.941	-0.978	9.180	-0.831	-0.831	0.000	0.000	0.000	0.000
28	L	29	VAL	0	-0.023	-0.020	10.092	-0.227	-0.227	0.000	0.000	0.000	0.000
29	L	30	ILE	0	-0.032	0.007	8.068	0.014	0.014	0.000	0.000	0.000	0.000
30	L	31	ALA	0	-0.002	-0.011	12.329	0.124	0.124	0.000	0.000	0.000	0.000
31	L	32	SER	0	-0.059	-0.026	14.227	0.003	0.003	0.000	0.000	0.000	0.000
32	L	33	GLY	0	0.026	0.017	16.815	-0.009	-0.009	0.000	0.000	0.000	0.000
33	L	34	GLN	0	-0.009	-0.009	19.601	0.014	0.014	0.000	0.000	0.000	0.000
34	L	35	VAL	0	0.008	0.032	19.755	-0.015	-0.015	0.000	0.000	0.000	0.000
35	L	36	ALA	0	0.048	0.021	22.439	0.011	0.011	0.000	0.000	0.000	0.000
36	L	37	GLY	0	0.048	0.036	25.149	0.003	0.003	0.000	0.000	0.000	0.000
37	L	38	TRP	0	-0.004	-0.050	23.272	0.009	0.009	0.000	0.000	0.000	0.000
38	L	39	GLU	-1	-0.923	-0.967	22.840	0.130	0.130	0.000	0.000	0.000	0.000
39	L	40	ALA	0	0.004	0.025	23.653	0.000	0.000	0.000	0.000	0.000	0.000
40	L	41	LEU	0	0.015	0.001	17.562	-0.013	-0.013	0.000	0.000	0.000	0.000
41	L	42	HIS	0	-0.020	-0.027	18.348	0.018	0.018	0.000	0.000	0.000	0.000
42	L	43	GLU	-1	-0.997	-0.981	19.429	-0.038	-0.038	0.000	0.000	0.000	0.000
43	L	44	ILE	0	-0.047	-0.034	15.106	-0.041	-0.041	0.000	0.000	0.000	0.000
44	L	45	GLU	-1	-0.918	-0.957	14.570	0.114	0.114	0.000	0.000	0.000	0.000
45	L	46	SER	0	0.049	0.022	13.837	0.023	0.023	0.000	0.000	0.000	0.000
46	L	47	TYR	0	-0.100	-0.057	11.668	-0.104	-0.104	0.000	0.000	0.000	0.000
47	L	48	ALA	0	0.011	0.023	9.788	-0.053	-0.053	0.000	0.000	0.000	0.000
48	L	49	ASP	-1	-0.867	-0.916	9.091	0.293	0.293	0.000	0.000	0.000	0.000
49	L	50	GLN	0	-0.123	-0.080	6.643	-0.155	-0.155	0.000	0.000	0.000	0.000
50	L	51	ARG	1	0.814	0.903	4.267	0.366	0.555	-0.001	-0.017	-0.172	0.000
51	L	52	SER	0	-0.027	-0.002	3.350	-1.000	-0.528	0.010	-0.156	-0.325	0.001
52	L	53	VAL	0	0.032	0.017	5.848	-0.364	-0.364	0.000	0.000	0.000	0.000
53	L	54	VAL	0	-0.035	-0.022	8.339	0.220	0.220	0.000	0.000	0.000	0.000
54	L	55	VAL	0	0.014	0.003	10.973	-0.185	-0.185	0.000	0.000	0.000	0.000
55	L	56	LEU	0	-0.019	-0.025	14.763	0.018	0.018	0.000	0.000	0.000	0.000
56	L	57	LEU	0	0.003	-0.003	17.155	-0.034	-0.034	0.000	0.000	0.000	0.000
57	L	58	ALA	0	0.021	0.015	20.625	-0.008	-0.008	0.000	0.000	0.000	0.000
58	L	59	ALA	0	0.013	-0.010	23.788	0.007	0.007	0.000	0.000	0.000	0.000
59	L	60	SER	0	-0.049	-0.040	25.576	0.009	0.009	0.000	0.000	0.000	0.000
60	L	61	ASP	-1	-0.800	-0.854	25.781	0.136	0.136	0.000	0.000	0.000	0.000
61	L	62	LEU	0	-0.113	-0.068	22.735	0.026	0.026	0.000	0.000	0.000	0.000
62	L	63	ILE	0	0.013	0.029	27.375	-0.015	-0.015	0.000	0.000	0.000	0.000
63	L	64	LEU	0	-0.025	-0.028	24.739	0.022	0.022	0.000	0.000	0.000	0.000
64	L	65	THR	0	-0.002	0.009	28.595	-0.014	-0.014	0.000	0.000	0.000	0.000
65	L	66	SER	0	-0.013	-0.018	30.374	0.010	0.010	0.000	0.000	0.000	0.000
66	L	67	VAL	0	0.008	0.017	32.624	-0.003	-0.003	0.000	0.000	0.000	0.000
67	L	68	GLU	-1	-0.926	-0.965	34.773	0.089	0.089	0.000	0.000	0.000	0.000
68	L	69	ILE	0	-0.071	-0.040	32.798	0.007	0.007	0.000	0.000	0.000	0.000
69	L	70	PRO	0	0.025	0.007	36.902	-0.007	-0.007	0.000	0.000	0.000	0.000
70	L	71	PRO	0	0.033	-0.003	39.329	0.005	0.005	0.000	0.000	0.000	0.000
71	L	72	GLY	0	-0.031	-0.003	38.759	0.000	0.000	0.000	0.000	0.000	0.000
72	L	73	ALA	0	-0.002	0.003	37.910	0.003	0.003	0.000	0.000	0.000	0.000
73	L	74	SER	0	0.089	0.030	32.630	0.004	0.004	0.000	0.000	0.000	0.000
74	L	75	ARG	1	0.851	0.926	31.918	-0.146	-0.146	0.000	0.000	0.000	0.000
75	L	76	GLN	0	0.060	0.032	32.267	0.017	0.017	0.000	0.000	0.000	0.000
76	L	77	LEU	0	0.018	0.008	30.238	0.002	0.002	0.000	0.000	0.000	0.000
77	L	78	GLU	-1	-0.892	-0.946	25.806	0.288	0.288	0.000	0.000	0.000	0.000
78	L	79	ASN	0	-0.004	-0.008	30.472	0.007	0.007	0.000	0.000	0.000	0.000
79	L	80	MET	0	-0.059	-0.035	33.186	-0.009	-0.009	0.000	0.000	0.000	0.000
80	L	81	LEU	0	0.004	0.006	29.263	-0.007	-0.007	0.000	0.000	0.000	0.000
81	L	82	PRO	0	0.020	0.014	32.850	-0.006	-0.006	0.000	0.000	0.000	0.000
82	L	83	TYR	0	-0.052	-0.024	34.938	-0.008	-0.008	0.000	0.000	0.000	0.000
83	L	84	LEU	0	-0.063	-0.038	35.771	-0.007	-0.007	0.000	0.000	0.000	0.000
84	L	85	LEU	0	0.019	0.013	32.744	-0.004	-0.004	0.000	0.000	0.000	0.000
85	L	86	GLU	-1	-0.882	-0.939	36.934	0.108	0.108	0.000	0.000	0.000	0.000
86	L	87	ASP	-1	-0.982	-0.979	39.576	0.086	0.086	0.000	0.000	0.000	0.000
87	L	88	GLU	-1	-0.961	-0.992	36.194	0.098	0.098	0.000	0.000	0.000	0.000
88	L	89	ILE	0	-0.073	-0.023	33.895	0.005	0.005	0.000	0.000	0.000	0.000
89	L	90	ALA	0	-0.022	-0.007	37.103	-0.004	-0.004	0.000	0.000	0.000	0.000
90	L	91	GLN	0	-0.077	-0.036	32.281	0.001	0.001	0.000	0.000	0.000	0.000
91	L	92	ASP	-1	-0.820	-0.908	37.199	0.113	0.113	0.000	0.000	0.000	0.000
92	L	93	VAL	0	0.015	0.002	35.434	0.011	0.011	0.000	0.000	0.000	0.000
93	L	94	GLU	-1	-0.979	-0.996	34.118	0.144	0.144	0.000	0.000	0.000	0.000
94	L	95	ASP	-1	-0.899	-0.939	32.986	0.159	0.159	0.000	0.000	0.000	0.000
95	L	96	VAL	0	-0.041	-0.001	29.070	0.018	0.018	0.000	0.000	0.000	0.000
96	L	97	HIS	0	-0.108	-0.054	22.173	-0.017	-0.017	0.000	0.000	0.000	0.000
97	L	98	PHE	0	0.069	0.023	26.453	0.004	0.004	0.000	0.000	0.000	0.000
98	L	99	CYS	0	-0.060	-0.023	22.141	0.031	0.031	0.000	0.000	0.000	0.000
99	L	100	VAL	0	0.008	0.001	24.702	-0.018	-0.018	0.000	0.000	0.000	0.000
100	L	101	LEU	0	-0.038	-0.002	21.731	0.033	0.033	0.000	0.000	0.000	0.000
101	L	102	SER	0	-0.078	-0.045	23.155	0.008	0.008	0.000	0.000	0.000	0.000
102	L	103	LYS	1	0.889	0.920	25.867	-0.197	-0.197	0.000	0.000	0.000	0.000
103	L	104	GLY	0	0.004	0.017	28.850	-0.003	-0.003	0.000	0.000	0.000	0.000
104	L	105	ARG	1	0.869	0.928	31.567	-0.095	-0.095	0.000	0.000	0.000	0.000
105	L	106	GLU	-1	-0.847	-0.932	35.086	0.087	0.087	0.000	0.000	0.000	0.000
106	L	107	THR	0	0.015	0.019	32.624	0.003	0.003	0.000	0.000	0.000	0.000
107	L	108	ALA	0	-0.038	-0.033	30.070	0.007	0.007	0.000	0.000	0.000	0.000
108	L	109	ASP	-1	-0.773	-0.852	27.283	0.127	0.127	0.000	0.000	0.000	0.000
109	L	110	VAL	0	-0.025	-0.031	26.595	0.025	0.025	0.000	0.000	0.000	0.000
110	L	111	VAL	0	0.018	0.002	23.098	-0.010	-0.010	0.000	0.000	0.000	0.000
111	L	112	GLY	0	-0.010	0.001	25.902	0.013	0.013	0.000	0.000	0.000	0.000
112	L	113	VAL	0	0.025	0.003	23.139	-0.002	-0.002	0.000	0.000	0.000	0.000
113	L	114	ASP	-1	-0.769	-0.885	26.394	0.186	0.186	0.000	0.000	0.000	0.000
114	L	115	ARG	1	0.873	0.927	26.709	-0.207	-0.207	0.000	0.000	0.000	0.000
115	L	116	LEU	0	-0.005	-0.021	26.457	0.021	0.021	0.000	0.000	0.000	0.000
116	L	117	TRP	0	0.064	0.043	23.452	0.016	0.016	0.000	0.000	0.000	0.000
117	L	118	LEU	0	0.055	0.041	19.816	0.014	0.014	0.000	0.000	0.000	0.000
118	L	119	ARG	1	0.887	0.947	20.590	-0.351	-0.351	0.000	0.000	0.000	0.000
119	L	120	ALA	0	0.014	0.009	23.166	0.012	0.012	0.000	0.000	0.000	0.000
120	L	121	CYS	0	-0.044	-0.020	20.463	-0.006	-0.006	0.000	0.000	0.000	0.000
121	L	122	LEU	0	-0.045	-0.033	16.864	0.022	0.022	0.000	0.000	0.000	0.000
122	L	123	ASP	-1	-0.932	-0.973	18.754	0.354	0.354	0.000	0.000	0.000	0.000
123	L	124	HIS	0	-0.069	-0.026	21.142	-0.001	-0.001	0.000	0.000	0.000	0.000
124	L	125	LEU	0	0.028	0.005	16.034	-0.008	-0.008	0.000	0.000	0.000	0.000
125	L	126	LYS	1	0.958	0.987	16.146	-0.378	-0.378	0.000	0.000	0.000	0.000
126	L	127	ALA	0	-0.096	-0.051	17.225	-0.005	-0.005	0.000	0.000	0.000	0.000
127	L	128	CYS	0	-0.016	-0.002	17.383	-0.036	-0.036	0.000	0.000	0.000	0.000
128	L	129	GLY	0	0.010	0.026	15.416	-0.032	-0.032	0.000	0.000	0.000	0.000
129	L	130	PHE	0	-0.012	-0.012	12.203	0.038	0.038	0.000	0.000	0.000	0.000
130	L	131	ASP	-1	-0.928	-0.969	8.844	1.657	1.657	0.000	0.000	0.000	0.000
131	L	132	VAL	0	-0.028	-0.009	9.526	0.305	0.305	0.000	0.000	0.000	0.000
132	L	133	LYS	1	0.926	0.960	7.125	-2.373	-2.373	0.000	0.000	0.000	0.000
133	L	134	ARG	1	0.817	0.889	9.173	-1.012	-1.012	0.000	0.000	0.000	0.000
134	L	135	VAL	0	0.042	0.035	12.036	-0.045	-0.045	0.000	0.000	0.000	0.000
135	L	136	LEU	0	-0.022	-0.002	13.940	-0.003	-0.003	0.000	0.000	0.000	0.000
136	L	137	PRO	0	0.060	0.031	17.455	-0.013	-0.013	0.000	0.000	0.000	0.000
137	L	138	ASP	-1	-0.699	-0.853	19.229	0.136	0.136	0.000	0.000	0.000	0.000
138	L	139	VAL	0	0.037	0.015	20.301	-0.017	-0.017	0.000	0.000	0.000	0.000
139	L	140	LEU	0	-0.092	-0.042	20.180	-0.019	-0.019	0.000	0.000	0.000	0.000
140	L	141	ALA	0	-0.022	-0.017	16.427	0.025	0.025	0.000	0.000	0.000	0.000
141	L	142	ILE	0	-0.023	0.003	18.082	-0.044	-0.044	0.000	0.000	0.000	0.000
142	L	143	PRO	0	0.001	0.013	18.828	0.021	0.021	0.000	0.000	0.000	0.000
143	L	144	ARG	1	0.882	0.924	20.441	-0.034	-0.034	0.000	0.000	0.000	0.000
144	L	145	PRO	0	0.001	0.013	23.557	-0.005	-0.005	0.000	0.000	0.000	0.000
145	L	146	GLU	-1	-0.968	-0.980	26.001	-0.025	-0.025	0.000	0.000	0.000	0.000
146	L	147	HIS	0	-0.023	-0.022	27.830	0.021	0.021	0.000	0.000	0.000	0.000
147	L	148	GLY	0	0.004	0.007	30.269	-0.007	-0.007	0.000	0.000	0.000	0.000
148	L	149	LEU	0	-0.014	-0.007	29.298	0.009	0.009	0.000	0.000	0.000	0.000
149	L	150	ALA	0	0.015	0.017	25.363	-0.013	-0.013	0.000	0.000	0.000	0.000
150	L	151	ALA	0	-0.018	-0.002	26.922	0.017	0.017	0.000	0.000	0.000	0.000
151	L	152	LEU	0	-0.016	-0.021	21.788	-0.021	-0.021	0.000	0.000	0.000	0.000
152	L	153	GLN	0	-0.002	-0.003	26.482	0.010	0.010	0.000	0.000	0.000	0.000
153	L	154	LEU	0	-0.046	-0.027	21.263	-0.016	-0.016	0.000	0.000	0.000	0.000
154	L	155	GLY	0	-0.011	-0.012	25.639	0.012	0.012	0.000	0.000	0.000	0.000
155	L	156	ASP	-1	-0.908	-0.942	28.117	0.021	0.021	0.000	0.000	0.000	0.000
156	L	157	GLU	-1	-0.777	-0.854	27.529	0.079	0.079	0.000	0.000	0.000	0.000
157	L	158	TRP	0	-0.044	-0.021	28.912	-0.013	-0.013	0.000	0.000	0.000	0.000
158	L	159	LEU	0	-0.030	-0.006	23.372	0.012	0.012	0.000	0.000	0.000	0.000
159	L	160	VAL	0	0.023	0.000	27.098	-0.015	-0.015	0.000	0.000	0.000	0.000
160	L	161	ARG	1	0.775	0.869	19.452	-0.100	-0.100	0.000	0.000	0.000	0.000
161	L	162	LYS	1	0.926	0.962	26.525	-0.072	-0.072	0.000	0.000	0.000	0.000
162	L	163	SER	0	-0.007	-0.011	27.034	-0.004	-0.004	0.000	0.000	0.000	0.000
163	L	164	THR	0	0.009	-0.011	21.307	-0.002	-0.002	0.000	0.000	0.000	0.000
164	L	165	THR	0	-0.031	-0.020	22.471	0.019	0.019	0.000	0.000	0.000	0.000
165	L	166	GLN	0	0.019	0.038	24.617	-0.003	-0.003	0.000	0.000	0.000	0.000
166	L	167	GLY	0	0.037	0.003	26.451	-0.011	-0.011	0.000	0.000	0.000	0.000
167	L	168	MET	0	-0.014	0.011	27.461	0.009	0.009	0.000	0.000	0.000	0.000
168	L	169	ALA	0	0.039	0.014	27.729	-0.007	-0.007	0.000	0.000	0.000	0.000
169	L	170	VAL	0	-0.029	-0.011	29.565	0.001	0.001	0.000	0.000	0.000	0.000
170	L	171	ASP	-1	-0.763	-0.875	32.124	0.037	0.037	0.000	0.000	0.000	0.000
171	L	172	ALA	0	-0.010	-0.005	32.707	-0.004	-0.004	0.000	0.000	0.000	0.000
172	L	173	GLN	0	-0.066	-0.032	34.370	-0.003	-0.003	0.000	0.000	0.000	0.000
173	L	174	TRP	0	-0.048	-0.035	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
174	L	175	LEU	0	0.039	0.020	33.193	0.004	0.004	0.000	0.000	0.000	0.000
175	L	176	SER	0	0.031	-0.015	36.765	-0.001	-0.001	0.000	0.000	0.000	0.000
176	L	177	LEU	0	-0.030	0.003	37.559	0.000	0.000	0.000	0.000	0.000	0.000
177	L	178	LEU	0	0.031	0.004	33.402	0.000	0.000	0.000	0.000	0.000	0.000
178	L	179	ALA	0	-0.003	0.006	37.958	0.001	0.001	0.000	0.000	0.000	0.000
179	L	180	ALA	0	0.034	0.033	39.313	-0.002	-0.002	0.000	0.000	0.000	0.000
180	L	181	SER	0	-0.108	-0.040	38.397	0.004	0.004	0.000	0.000	0.000	0.000
181	L	182	ASP	-1	-0.878	-0.956	40.375	0.034	0.034	0.000	0.000	0.000	0.000
182	L	183	TRP	0	0.033	0.015	29.947	-0.001	-0.001	0.000	0.000	0.000	0.000
183	L	184	VAL	0	-0.027	-0.016	34.932	0.002	0.002	0.000	0.000	0.000	0.000
184	L	185	GLN	0	-0.014	-0.002	36.622	-0.006	-0.006	0.000	0.000	0.000	0.000
185	L	186	ASN	0	-0.022	-0.018	36.459	0.012	0.012	0.000	0.000	0.000	0.000
186	L	187	GLU	-1	-1.005	-1.008	38.558	0.031	0.031	0.000	0.000	0.000	0.000
187	L	188	GLY	0	-0.004	0.010	41.750	-0.002	-0.002	0.000	0.000	0.000	0.000
188	L	189	GLU	-1	-0.951	-0.968	41.061	-0.002	-0.002	0.000	0.000	0.000	0.000
189	L	190	TYR	0	-0.015	-0.019	39.794	0.004	0.004	0.000	0.000	0.000	0.000
190	L	191	LEU	0	-0.003	-0.002	33.424	-0.003	-0.003	0.000	0.000	0.000	0.000
191	L	192	PRO	0	-0.007	0.013	33.299	-0.002	-0.002	0.000	0.000	0.000	0.000
192	L	193	LEU	0	-0.013	-0.011	30.811	0.006	0.006	0.000	0.000	0.000	0.000
193	L	194	GLN	0	0.028	0.016	25.624	-0.003	-0.003	0.000	0.000	0.000	0.000
194	L	195	ALA	0	-0.013	0.000	28.098	0.005	0.005	0.000	0.000	0.000	0.000
195	L	196	LEU	0	-0.007	-0.016	22.321	-0.014	-0.014	0.000	0.000	0.000	0.000
196	L	197	THR	0	-0.010	-0.005	25.512	-0.014	-0.014	0.000	0.000	0.000	0.000
197	L	198	PRO	0	-0.043	-0.027	27.898	0.010	0.010	0.000	0.000	0.000	0.000
198	L	199	LEU	0	0.030	0.022	31.592	0.006	0.006	0.000	0.000	0.000	0.000
199	L	200	PRO	0	-0.014	0.007	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
200	L	201	GLU	-1	-0.978	-0.992	37.434	-0.024	-0.024	0.000	0.000	0.000	0.000
201	L	202	LEU	0	-0.010	-0.015	36.979	0.005	0.005	0.000	0.000	0.000	0.000
202	L	203	SER	0	-0.014	-0.010	41.590	-0.003	-0.003	0.000	0.000	0.000	0.000
203	L	204	LEU	0	-0.025	0.001	38.696	0.003	0.003	0.000	0.000	0.000	0.000
204	L	205	ALA	0	0.010	0.007	42.727	-0.001	-0.001	0.000	0.000	0.000	0.000
205	L	206	GLU	-1	-0.918	-0.971	43.724	-0.018	-0.018	0.000	0.000	0.000	0.000
206	L	207	THR	0	-0.058	-0.027	43.603	-0.003	-0.003	0.000	0.000	0.000	0.000
207	L	208	GLN	0	-0.050	-0.023	38.702	0.000	0.000	0.000	0.000	0.000	0.000
208	L	209	GLU	-1	-0.929	-0.968	37.463	-0.042	-0.042	0.000	0.000	0.000	0.000
209	L	210	TRP	0	-0.005	-0.008	34.864	0.001	0.001	0.000	0.000	0.000	0.000
210	L	211	ARG	1	0.959	0.977	33.190	0.058	0.058	0.000	0.000	0.000	0.000
211	L	212	TYR	0	0.034	0.010	28.313	-0.002	-0.002	0.000	0.000	0.000	0.000
212	L	213	GLU	-1	-0.964	-0.976	26.709	-0.124	-0.124	0.000	0.000	0.000	0.000
213	L	214	PRO	0	-0.028	-0.009	26.402	-0.003	-0.003	0.000	0.000	0.000	0.000
214	L	215	SER	0	0.038	0.006	21.760	-0.009	-0.009	0.000	0.000	0.000	0.000
215	L	216	GLY	0	-0.017	-0.002	20.384	-0.036	-0.036	0.000	0.000	0.000	0.000
216	L	217	LEU	0	0.010	0.008	17.190	0.037	0.037	0.000	0.000	0.000	0.000
217	L	218	VAL	0	0.092	0.048	18.537	-0.014	-0.014	0.000	0.000	0.000	0.000
218	L	219	MET	0	0.060	0.029	15.512	0.018	0.018	0.000	0.000	0.000	0.000
219	L	220	GLN	0	-0.032	0.011	13.765	0.036	0.036	0.000	0.000	0.000	0.000
220	L	221	LEU	0	-0.038	-0.018	14.386	-0.014	-0.014	0.000	0.000	0.000	0.000
221	L	222	LEU	0	0.040	0.012	15.999	0.017	0.017	0.000	0.000	0.000	0.000
222	L	223	THR	0	-0.025	-0.016	10.332	0.106	0.106	0.000	0.000	0.000	0.000
223	L	224	GLN	0	-0.022	-0.016	11.319	0.131	0.131	0.000	0.000	0.000	0.000
224	L	225	GLU	-1	-0.856	-0.914	12.486	0.100	0.100	0.000	0.000	0.000	0.000
225	L	226	ALA	0	0.004	-0.011	12.320	0.078	0.078	0.000	0.000	0.000	0.000
226	L	227	LEU	0	-0.085	-0.037	6.810	0.179	0.179	0.000	0.000	0.000	0.000
227	L	228	THR	0	-0.030	0.010	10.006	0.047	0.047	0.000	0.000	0.000	0.000
228	L	229	SER	0	-0.043	0.001	12.832	0.070	0.070	0.000	0.000	0.000	0.000
229	L	230	LYS	1	0.966	0.960	13.203	-0.211	-0.211	0.000	0.000	0.000	0.000
230	L	231	PHE	0	-0.025	-0.017	15.227	0.084	0.084	0.000	0.000	0.000	0.000
231	L	232	ASN	0	0.033	0.005	12.764	0.007	0.007	0.000	0.000	0.000	0.000
232	L	233	LEU	0	0.064	0.017	16.122	-0.025	-0.025	0.000	0.000	0.000	0.000
233	L	234	LEU	0	-0.047	0.017	13.624	-0.050	-0.050	0.000	0.000	0.000	0.000
234	L	235	THR	0	-0.010	-0.020	17.588	0.028	0.028	0.000	0.000	0.000	0.000
235	L	236	GLY	0	0.031	0.008	20.244	-0.027	-0.027	0.000	0.000	0.000	0.000
236	L	237	SER	0	-0.042	-0.028	23.103	0.010	0.010	0.000	0.000	0.000	0.000
237	L	238	PHE	0	-0.039	-0.023	19.661	-0.002	-0.002	0.000	0.000	0.000	0.000
238	L	239	LYS	1	0.957	1.005	17.367	-0.499	-0.499	0.000	0.000	0.000	0.000

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