FMO DATABASE

FMODB ID: 85N6Y

Calculation Name: 4BHH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BHH

Chain ID: D

ChEMBL ID:

UniProt ID: P04873

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2657449.933558
FMO2-HF: Nuclear repulsion	2568991.337439
FMO2-HF: Total energy	-88458.596119
FMO2-MP2: Total energy	-88718.863931

3D Structure Molmil

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(D:4:LEU)

Summations of interaction energy for fragment #1(D:4:LEU)

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.
-0.666	1.75	0.067	-1.136	-1.347	-0.001

Interaction energy analysis for fragmet #1(D:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.027

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	D	6	PHE	0	-0.036	-0.018	3.291	0.181	2.597	0.067	-1.136	-1.347	-0.001
4	D	7	TYR	0	0.021	0.002	6.895	-0.416	-0.416	0.000	0.000	0.000	0.000
5	D	8	ASP	-1	-0.963	-0.961	10.677	0.350	0.350	0.000	0.000	0.000	0.000
6	D	16	GLY	0	0.002	-0.012	21.724	0.009	0.009	0.000	0.000	0.000	0.000
7	D	17	PHE	0	-0.048	-0.023	23.271	-0.001	-0.001	0.000	0.000	0.000	0.000
8	D	18	ASP	-1	-0.873	-0.946	25.255	0.124	0.124	0.000	0.000	0.000	0.000
9	D	19	PRO	0	-0.002	-0.007	28.837	-0.002	-0.002	0.000	0.000	0.000	0.000
10	D	20	ASP	-1	-0.854	-0.936	31.147	0.095	0.095	0.000	0.000	0.000	0.000
11	D	21	ALA	0	0.006	0.011	29.640	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	22	GLY	0	-0.013	-0.014	29.860	-0.001	-0.001	0.000	0.000	0.000	0.000
13	D	23	TYR	0	-0.048	-0.030	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
14	D	24	MET	0	0.010	0.013	33.903	-0.006	-0.006	0.000	0.000	0.000	0.000
15	D	25	ASP	-1	-0.852	-0.932	29.634	0.145	0.145	0.000	0.000	0.000	0.000
16	D	26	PHE	0	-0.020	-0.019	32.442	-0.004	-0.004	0.000	0.000	0.000	0.000
17	D	27	CYS	0	0.001	-0.028	33.543	-0.005	-0.005	0.000	0.000	0.000	0.000
18	D	28	VAL	0	0.021	0.026	34.750	-0.005	-0.005	0.000	0.000	0.000	0.000
19	D	29	LYS	1	0.843	0.928	28.670	-0.151	-0.151	0.000	0.000	0.000	0.000
20	D	30	ASN	0	-0.046	-0.036	33.897	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	31	ALA	0	0.003	0.024	37.620	-0.003	-0.003	0.000	0.000	0.000	0.000
22	D	32	GLU	-1	-0.938	-0.970	40.200	0.064	0.064	0.000	0.000	0.000	0.000
23	D	33	SER	0	-0.033	-0.018	39.492	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	34	LEU	0	-0.052	-0.006	39.215	0.000	0.000	0.000	0.000	0.000	0.000
25	D	35	ASN	0	0.059	0.031	42.695	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	36	LEU	0	0.097	0.032	45.165	0.003	0.003	0.000	0.000	0.000	0.000
27	D	37	ALA	0	0.014	0.012	46.678	0.001	0.001	0.000	0.000	0.000	0.000
28	D	38	ALA	0	-0.006	-0.003	42.417	0.001	0.001	0.000	0.000	0.000	0.000
29	D	39	VAL	0	0.036	0.018	41.632	0.002	0.002	0.000	0.000	0.000	0.000
30	D	40	ARG	1	0.903	0.936	42.892	-0.049	-0.049	0.000	0.000	0.000	0.000
31	D	41	ILE	0	-0.034	-0.016	42.477	0.000	0.000	0.000	0.000	0.000	0.000
32	D	42	PHE	0	-0.028	-0.011	35.462	0.003	0.003	0.000	0.000	0.000	0.000
33	D	43	PHE	0	0.012	-0.013	39.651	0.002	0.002	0.000	0.000	0.000	0.000
34	D	44	LEU	0	-0.048	0.007	41.876	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	45	ASN	0	-0.063	-0.045	40.263	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	46	ALA	0	0.068	0.048	37.310	0.004	0.004	0.000	0.000	0.000	0.000
37	D	47	ALA	0	-0.030	-0.021	36.414	0.005	0.005	0.000	0.000	0.000	0.000
38	D	48	LYS	1	0.986	0.975	36.898	-0.059	-0.059	0.000	0.000	0.000	0.000
39	D	49	ALA	0	0.063	0.031	34.202	0.001	0.001	0.000	0.000	0.000	0.000
40	D	50	LYS	1	0.946	0.984	32.436	-0.097	-0.097	0.000	0.000	0.000	0.000
41	D	51	ALA	0	0.004	0.012	32.240	0.004	0.004	0.000	0.000	0.000	0.000
42	D	52	ALA	0	0.017	0.027	32.932	0.004	0.004	0.000	0.000	0.000	0.000
43	D	53	LEU	0	0.016	0.001	28.969	0.001	0.001	0.000	0.000	0.000	0.000
44	D	54	SER	0	-0.072	-0.053	28.486	0.006	0.006	0.000	0.000	0.000	0.000
45	D	55	ARG	1	0.923	0.952	28.977	-0.081	-0.081	0.000	0.000	0.000	0.000
46	D	56	LYS	1	0.934	0.977	28.554	-0.098	-0.098	0.000	0.000	0.000	0.000
47	D	57	PRO	0	0.049	0.025	24.557	0.008	0.008	0.000	0.000	0.000	0.000
48	D	58	GLU	-1	-0.908	-0.961	23.371	0.137	0.137	0.000	0.000	0.000	0.000
49	D	59	ARG	1	0.960	0.965	15.027	-0.309	-0.309	0.000	0.000	0.000	0.000
50	D	60	LYS	1	0.903	0.965	21.727	-0.198	-0.198	0.000	0.000	0.000	0.000
51	D	61	ALA	0	-0.018	-0.012	24.904	-0.010	-0.010	0.000	0.000	0.000	0.000
52	D	62	ASN	0	0.071	0.041	28.677	0.012	0.012	0.000	0.000	0.000	0.000
53	D	63	PRO	0	-0.051	-0.004	31.675	-0.009	-0.009	0.000	0.000	0.000	0.000
54	D	64	LYS	1	0.969	0.981	34.529	-0.065	-0.065	0.000	0.000	0.000	0.000
55	D	65	PHE	0	-0.027	-0.002	35.443	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	66	GLY	0	0.045	0.019	40.450	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	67	GLU	-1	-0.981	-1.013	42.910	0.054	0.054	0.000	0.000	0.000	0.000
58	D	68	TRP	0	0.045	0.034	36.180	0.000	0.000	0.000	0.000	0.000	0.000
59	D	69	GLN	0	-0.070	-0.045	34.643	0.006	0.006	0.000	0.000	0.000	0.000
60	D	70	VAL	0	0.040	0.023	32.218	0.001	0.001	0.000	0.000	0.000	0.000
61	D	71	GLU	-1	-0.887	-0.939	26.540	0.168	0.168	0.000	0.000	0.000	0.000
62	D	72	VAL	0	-0.064	-0.020	28.494	0.004	0.004	0.000	0.000	0.000	0.000
63	D	73	ILE	0	0.012	-0.013	21.563	0.001	0.001	0.000	0.000	0.000	0.000
64	D	74	ASN	0	-0.035	-0.017	24.663	-0.005	-0.005	0.000	0.000	0.000	0.000
65	D	75	ASN	0	0.016	-0.015	20.989	-0.004	-0.004	0.000	0.000	0.000	0.000
66	D	76	HIS	0	-0.007	-0.006	23.862	0.002	0.002	0.000	0.000	0.000	0.000
67	D	77	PHE	0	-0.008	0.014	22.830	-0.011	-0.011	0.000	0.000	0.000	0.000
68	D	78	PRO	0	-0.039	-0.034	24.263	0.015	0.015	0.000	0.000	0.000	0.000
69	D	79	GLY	0	0.018	0.008	20.890	0.009	0.009	0.000	0.000	0.000	0.000
70	D	80	ASN	0	0.011	0.022	19.463	0.023	0.023	0.000	0.000	0.000	0.000
71	D	81	ARG	1	0.895	0.958	19.958	-0.123	-0.123	0.000	0.000	0.000	0.000
72	D	82	ASN	0	-0.003	0.000	16.852	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	83	ASN	0	-0.021	-0.006	16.248	0.067	0.067	0.000	0.000	0.000	0.000
74	D	84	PRO	0	0.011	0.012	13.849	-0.047	-0.047	0.000	0.000	0.000	0.000
75	D	85	ILE	0	-0.039	-0.024	17.163	-0.015	-0.015	0.000	0.000	0.000	0.000
76	D	86	GLY	0	0.038	0.030	20.128	0.004	0.004	0.000	0.000	0.000	0.000
77	D	87	ASN	0	-0.027	-0.052	21.214	-0.008	-0.008	0.000	0.000	0.000	0.000
78	D	88	ASN	0	0.048	0.028	24.403	-0.018	-0.018	0.000	0.000	0.000	0.000
79	D	89	ASP	-1	-0.886	-0.909	21.841	0.254	0.254	0.000	0.000	0.000	0.000
80	D	90	LEU	0	0.020	0.005	25.444	-0.007	-0.007	0.000	0.000	0.000	0.000
81	D	91	THR	0	0.036	0.013	26.028	0.002	0.002	0.000	0.000	0.000	0.000
82	D	92	ILE	0	0.051	0.008	28.517	-0.007	-0.007	0.000	0.000	0.000	0.000
83	D	93	HIS	0	-0.076	-0.027	30.171	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	94	ARG	1	0.929	0.960	24.271	-0.212	-0.212	0.000	0.000	0.000	0.000
85	D	95	LEU	0	0.034	0.039	31.423	-0.004	-0.004	0.000	0.000	0.000	0.000
86	D	96	SER	0	-0.002	-0.011	33.982	-0.007	-0.007	0.000	0.000	0.000	0.000
87	D	97	GLY	0	0.001	0.003	34.958	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	98	TYR	0	0.007	0.004	29.621	-0.003	-0.003	0.000	0.000	0.000	0.000
89	D	99	LEU	0	-0.001	-0.016	36.304	-0.005	-0.005	0.000	0.000	0.000	0.000
90	D	100	ALA	0	-0.008	0.006	39.030	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	101	ARG	1	0.889	0.948	37.455	-0.092	-0.092	0.000	0.000	0.000	0.000
92	D	102	TRP	0	0.042	0.019	40.462	-0.003	-0.003	0.000	0.000	0.000	0.000
93	D	103	VAL	0	0.001	0.000	42.094	-0.004	-0.004	0.000	0.000	0.000	0.000
94	D	104	LEU	0	-0.021	-0.005	44.143	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	105	ASP	-1	-0.862	-0.940	42.730	0.071	0.071	0.000	0.000	0.000	0.000
96	D	106	GLN	0	-0.033	-0.022	45.851	-0.004	-0.004	0.000	0.000	0.000	0.000
97	D	107	TYR	0	-0.052	-0.021	48.076	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	108	ASN	0	-0.022	-0.040	48.140	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	109	GLU	-1	-0.977	-0.973	48.668	0.055	0.055	0.000	0.000	0.000	0.000
100	D	110	ASN	0	-0.045	-0.017	51.020	-0.002	-0.002	0.000	0.000	0.000	0.000
101	D	111	ASP	-1	-0.883	-0.936	54.726	0.041	0.041	0.000	0.000	0.000	0.000
102	D	112	ASP	-1	-0.988	-0.983	57.178	0.038	0.038	0.000	0.000	0.000	0.000
103	D	113	GLU	-1	-0.848	-0.933	57.870	0.038	0.038	0.000	0.000	0.000	0.000
104	D	114	SER	0	-0.035	-0.022	59.384	0.001	0.001	0.000	0.000	0.000	0.000
105	D	115	GLN	0	0.027	0.006	52.359	0.000	0.000	0.000	0.000	0.000	0.000
106	D	116	HIS	0	0.011	0.001	54.440	0.001	0.001	0.000	0.000	0.000	0.000
107	D	117	GLU	-1	-0.838	-0.921	54.925	0.040	0.040	0.000	0.000	0.000	0.000
108	D	118	LEU	0	0.016	0.076	53.655	0.000	0.000	0.000	0.000	0.000	0.000
109	D	119	ILE	0	-0.008	0.017	49.626	0.002	0.002	0.000	0.000	0.000	0.000
110	D	120	ARG	1	0.889	0.945	51.531	-0.040	-0.040	0.000	0.000	0.000	0.000
111	D	121	THR	0	-0.065	-0.070	53.617	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	122	THR	0	-0.117	-0.086	49.498	0.000	0.000	0.000	0.000	0.000	0.000
113	D	123	ILE	0	-0.045	-0.015	45.806	0.002	0.002	0.000	0.000	0.000	0.000
114	D	124	ILE	0	0.040	0.020	47.549	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	125	ASN	0	0.036	-0.007	44.098	0.004	0.004	0.000	0.000	0.000	0.000
116	D	126	PRO	0	0.003	0.004	44.499	-0.002	-0.002	0.000	0.000	0.000	0.000
117	D	127	ILE	0	-0.014	-0.003	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	128	ALA	0	0.030	0.027	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	129	GLU	-1	-0.761	-0.897	47.666	0.045	0.045	0.000	0.000	0.000	0.000
120	D	130	SER	0	-0.192	-0.092	47.468	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	131	ASN	0	-0.093	-0.066	46.498	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	132	GLY	0	0.008	0.006	50.562	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	133	VAL	0	-0.060	-0.020	50.077	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	134	GLY	0	0.123	0.047	51.470	0.002	0.002	0.000	0.000	0.000	0.000
125	D	135	TRP	0	-0.001	-0.021	48.589	0.001	0.001	0.000	0.000	0.000	0.000
126	D	136	ASP	-1	-0.945	-0.966	53.379	0.041	0.041	0.000	0.000	0.000	0.000
127	D	137	SER	0	-0.044	-0.022	52.810	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	138	GLY	0	0.016	0.006	52.471	0.000	0.000	0.000	0.000	0.000	0.000
129	D	139	PRO	0	0.049	0.023	49.901	0.002	0.002	0.000	0.000	0.000	0.000
130	D	140	GLU	-1	-0.884	-0.946	46.783	0.057	0.057	0.000	0.000	0.000	0.000
131	D	141	ILE	0	0.002	0.005	46.475	0.003	0.003	0.000	0.000	0.000	0.000
132	D	142	TYR	0	-0.010	0.015	47.356	0.003	0.003	0.000	0.000	0.000	0.000
133	D	143	LEU	0	0.012	-0.006	44.088	0.002	0.002	0.000	0.000	0.000	0.000
134	D	144	SER	0	-0.044	-0.031	42.597	0.005	0.005	0.000	0.000	0.000	0.000
135	D	145	PHE	0	-0.045	-0.015	42.033	0.003	0.003	0.000	0.000	0.000	0.000
136	D	146	PHE	0	-0.052	0.006	39.919	0.002	0.002	0.000	0.000	0.000	0.000
137	D	147	PRO	0	-0.067	-0.033	35.570	0.003	0.003	0.000	0.000	0.000	0.000
138	D	148	GLY	0	0.008	-0.021	34.026	0.002	0.002	0.000	0.000	0.000	0.000
139	D	149	THR	0	0.057	0.023	34.971	0.003	0.003	0.000	0.000	0.000	0.000
140	D	150	GLU	-1	-0.823	-0.924	33.628	0.106	0.106	0.000	0.000	0.000	0.000
141	D	151	MET	0	-0.121	-0.042	31.760	0.006	0.006	0.000	0.000	0.000	0.000
142	D	152	PHE	0	0.023	0.011	34.279	0.002	0.002	0.000	0.000	0.000	0.000
143	D	153	LEU	0	0.009	0.017	36.930	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	154	GLU	-1	-0.926	-0.982	39.540	0.068	0.068	0.000	0.000	0.000	0.000
145	D	155	THR	0	0.010	0.007	40.388	-0.003	-0.003	0.000	0.000	0.000	0.000
146	D	156	PHE	0	-0.008	0.005	39.844	-0.003	-0.003	0.000	0.000	0.000	0.000
147	D	157	LYS	1	1.017	1.010	43.461	-0.055	-0.055	0.000	0.000	0.000	0.000
148	D	158	PHE	0	0.012	-0.007	40.425	-0.003	-0.003	0.000	0.000	0.000	0.000
149	D	159	TYR	0	-0.012	0.017	43.303	0.000	0.000	0.000	0.000	0.000	0.000
150	D	160	PRO	0	-0.004	0.016	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	161	LEU	0	-0.057	-0.023	38.756	0.002	0.002	0.000	0.000	0.000	0.000
152	D	162	THR	0	0.016	-0.019	40.757	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	163	ILE	0	0.032	0.034	43.416	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	164	GLY	0	0.030	0.008	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	165	ILE	0	-0.025	-0.022	41.937	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	166	HIS	0	0.027	0.011	43.500	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	167	ARG	1	0.973	0.965	41.934	-0.067	-0.067	0.000	0.000	0.000	0.000
158	D	168	VAL	0	-0.054	-0.015	40.397	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	169	LYS	1	0.931	0.963	43.610	-0.046	-0.046	0.000	0.000	0.000	0.000
160	D	170	GLN	0	-0.033	0.003	46.927	-0.003	-0.003	0.000	0.000	0.000	0.000
161	D	171	GLY	0	-0.006	0.001	45.198	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	172	MET	0	-0.057	-0.019	45.424	0.000	0.000	0.000	0.000	0.000	0.000
163	D	173	MET	0	-0.071	-0.023	38.552	0.003	0.003	0.000	0.000	0.000	0.000
164	D	174	ASP	-1	-0.828	-0.914	36.167	0.071	0.071	0.000	0.000	0.000	0.000
165	D	175	PRO	0	0.092	0.019	37.502	0.005	0.005	0.000	0.000	0.000	0.000
166	D	176	GLN	0	-0.043	-0.002	32.575	0.003	0.003	0.000	0.000	0.000	0.000
167	D	177	TYR	0	-0.071	-0.038	32.996	0.009	0.009	0.000	0.000	0.000	0.000
168	D	178	LEU	0	0.014	-0.004	35.009	0.004	0.004	0.000	0.000	0.000	0.000
169	D	179	LYS	1	0.934	0.977	27.184	-0.123	-0.123	0.000	0.000	0.000	0.000
170	D	180	LYS	1	0.897	0.942	29.954	-0.122	-0.122	0.000	0.000	0.000	0.000
171	D	181	ALA	0	0.079	0.028	31.846	0.004	0.004	0.000	0.000	0.000	0.000
172	D	182	LEU	0	-0.004	0.001	34.091	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	183	ARG	1	0.927	0.966	26.218	-0.155	-0.155	0.000	0.000	0.000	0.000
174	D	184	GLN	0	-0.011	0.012	30.231	0.005	0.005	0.000	0.000	0.000	0.000
175	D	185	ARG	1	1.015	1.008	29.527	-0.130	-0.130	0.000	0.000	0.000	0.000
176	D	186	TYR	0	-0.004	0.016	34.790	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	187	GLY	0	0.110	0.054	38.011	-0.004	-0.004	0.000	0.000	0.000	0.000
178	D	188	THR	0	-0.033	-0.013	36.045	0.006	0.006	0.000	0.000	0.000	0.000
179	D	189	LEU	0	-0.050	-0.015	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
180	D	190	THR	0	0.013	-0.013	31.672	0.004	0.004	0.000	0.000	0.000	0.000
181	D	191	ALA	0	0.065	0.035	33.065	-0.006	-0.006	0.000	0.000	0.000	0.000
182	D	192	ASP	-1	-0.884	-0.956	33.223	0.083	0.083	0.000	0.000	0.000	0.000
183	D	193	LYS	1	0.897	0.961	35.686	-0.078	-0.078	0.000	0.000	0.000	0.000
184	D	194	TRP	0	-0.003	-0.011	36.033	-0.009	-0.009	0.000	0.000	0.000	0.000
185	D	195	MET	0	-0.017	-0.008	35.238	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	196	SER	0	-0.002	0.010	40.399	-0.005	-0.005	0.000	0.000	0.000	0.000
187	D	197	GLN	0	0.002	-0.016	41.425	0.001	0.001	0.000	0.000	0.000	0.000
188	D	198	LYS	1	0.909	0.963	42.852	-0.060	-0.060	0.000	0.000	0.000	0.000
189	D	199	VAL	0	0.060	0.046	44.776	0.000	0.000	0.000	0.000	0.000	0.000
190	D	200	ALA	0	0.037	0.013	46.488	0.000	0.000	0.000	0.000	0.000	0.000
191	D	201	ALA	0	-0.003	-0.004	46.781	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	202	ILE	0	0.014	0.008	42.342	0.000	0.000	0.000	0.000	0.000	0.000
193	D	203	ALA	0	0.004	-0.004	46.493	0.000	0.000	0.000	0.000	0.000	0.000
194	D	204	LYS	1	0.922	0.961	49.543	-0.044	-0.044	0.000	0.000	0.000	0.000
195	D	205	SER	0	0.002	-0.015	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	206	LEU	0	0.008	0.010	47.259	0.001	0.001	0.000	0.000	0.000	0.000
197	D	207	LYS	1	0.979	0.994	49.315	-0.038	-0.038	0.000	0.000	0.000	0.000
198	D	208	ASP	-1	-0.886	-0.930	51.141	0.044	0.044	0.000	0.000	0.000	0.000
199	D	209	VAL	0	-0.012	-0.005	47.375	0.000	0.000	0.000	0.000	0.000	0.000
200	D	210	GLU	-1	-0.970	-1.004	50.734	0.041	0.041	0.000	0.000	0.000	0.000
201	D	211	GLN	0	-0.097	-0.054	52.953	-0.003	-0.003	0.000	0.000	0.000	0.000
202	D	212	LEU	0	-0.013	0.012	50.807	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	213	LYS	1	0.931	0.954	54.897	-0.037	-0.037	0.000	0.000	0.000	0.000
204	D	214	TRP	0	0.038	0.009	47.598	0.002	0.002	0.000	0.000	0.000	0.000
205	D	215	GLY	0	-0.028	0.006	53.136	0.001	0.001	0.000	0.000	0.000	0.000
206	D	216	LYS	1	0.971	0.969	54.981	-0.032	-0.032	0.000	0.000	0.000	0.000
207	D	217	GLY	0	0.059	0.048	54.264	0.001	0.001	0.000	0.000	0.000	0.000
208	D	218	GLY	0	0.029	0.026	52.044	0.001	0.001	0.000	0.000	0.000	0.000
209	D	219	LEU	0	-0.073	-0.033	52.215	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	220	SER	0	0.023	0.008	54.195	-0.001	-0.001	0.000	0.000	0.000	0.000
211	D	221	ASP	-1	-0.812	-0.918	57.517	0.034	0.034	0.000	0.000	0.000	0.000
212	D	222	THR	0	0.024	-0.003	58.813	0.000	0.000	0.000	0.000	0.000	0.000
213	D	223	ALA	0	-0.002	0.004	57.072	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	224	LYS	1	0.931	0.968	51.042	-0.040	-0.040	0.000	0.000	0.000	0.000
215	D	225	THR	0	0.007	0.004	55.815	0.000	0.000	0.000	0.000	0.000	0.000
216	D	226	PHE	0	-0.023	-0.013	58.352	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	227	LEU	0	0.033	0.002	53.213	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	228	GLN	0	-0.010	0.009	53.232	0.001	0.001	0.000	0.000	0.000	0.000
219	D	229	LYS	1	0.912	0.955	55.703	-0.025	-0.025	0.000	0.000	0.000	0.000
220	D	230	PHE	0	-0.031	-0.003	56.766	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	231	GLY	0	0.022	0.022	53.865	0.001	0.001	0.000	0.000	0.000	0.000
222	D	232	ILE	0	-0.045	-0.031	50.553	0.002	0.002	0.000	0.000	0.000	0.000
223	D	233	ARG	1	0.950	0.987	47.899	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:LEU)