FMO DATABASE

FMODB ID: N927Q

Calculation Name: 4BHH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2659215.562142
FMO2-HF: Nuclear repulsion	2570755.485376
FMO2-HF: Total energy	-88460.076766
FMO2-MP2: Total energy	-88720.371323

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(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.
-0.819	1.806	0.276	-1.279	-1.622	-0.003

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 : -0.025 / q_NPA : -0.029

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	-0.039	-0.020	2.926	0.078	2.703	0.276	-1.279	-1.622	-0.003
4	D	7	TYR	0	0.027	0.007	6.709	-0.468	-0.468	0.000	0.000	0.000	0.000
5	D	8	ASP	-1	-0.964	-0.962	10.677	0.340	0.340	0.000	0.000	0.000	0.000
6	D	16	GLY	0	0.004	-0.008	21.672	0.009	0.009	0.000	0.000	0.000	0.000
7	D	17	PHE	0	-0.013	-0.010	23.271	-0.002	-0.002	0.000	0.000	0.000	0.000
8	D	18	ASP	-1	-0.871	-0.947	25.255	0.122	0.122	0.000	0.000	0.000	0.000
9	D	19	PRO	0	0.013	0.002	28.837	-0.003	-0.003	0.000	0.000	0.000	0.000
10	D	20	ASP	-1	-0.781	-0.872	31.147	0.093	0.093	0.000	0.000	0.000	0.000
11	D	21	ALA	0	0.024	0.018	29.661	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	22	GLY	0	-0.023	-0.020	29.858	-0.001	-0.001	0.000	0.000	0.000	0.000
13	D	23	TYR	0	-0.069	-0.058	30.524	0.001	0.001	0.000	0.000	0.000	0.000
14	D	24	MET	0	0.016	0.016	33.975	-0.006	-0.006	0.000	0.000	0.000	0.000
15	D	25	ASP	-1	-0.786	-0.870	29.744	0.147	0.147	0.000	0.000	0.000	0.000
16	D	26	PHE	0	0.007	-0.005	32.448	-0.003	-0.003	0.000	0.000	0.000	0.000
17	D	27	CYS	0	0.008	-0.017	33.586	-0.004	-0.004	0.000	0.000	0.000	0.000
18	D	28	VAL	0	0.016	0.022	34.976	-0.005	-0.005	0.000	0.000	0.000	0.000
19	D	29	LYS	1	0.791	0.885	28.780	-0.150	-0.150	0.000	0.000	0.000	0.000
20	D	30	ASN	0	-0.061	-0.046	33.773	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	31	ALA	0	-0.006	0.012	37.659	-0.003	-0.003	0.000	0.000	0.000	0.000
22	D	32	GLU	-1	-0.926	-0.965	40.196	0.063	0.063	0.000	0.000	0.000	0.000
23	D	33	SER	0	-0.050	-0.020	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	34	LEU	0	-0.054	-0.008	39.054	0.000	0.000	0.000	0.000	0.000	0.000
25	D	35	ASN	0	0.057	0.021	42.738	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	36	LEU	0	0.094	0.032	45.213	0.003	0.003	0.000	0.000	0.000	0.000
27	D	37	ALA	0	0.017	0.013	46.729	0.001	0.001	0.000	0.000	0.000	0.000
28	D	38	ALA	0	-0.005	0.003	42.515	0.001	0.001	0.000	0.000	0.000	0.000
29	D	39	VAL	0	0.045	0.023	41.425	0.002	0.002	0.000	0.000	0.000	0.000
30	D	40	ARG	1	0.905	0.941	42.946	-0.050	-0.050	0.000	0.000	0.000	0.000
31	D	41	ILE	0	-0.021	-0.014	42.628	0.001	0.001	0.000	0.000	0.000	0.000
32	D	42	PHE	0	-0.020	-0.004	35.363	0.003	0.003	0.000	0.000	0.000	0.000
33	D	43	PHE	0	0.019	-0.007	39.790	0.003	0.003	0.000	0.000	0.000	0.000
34	D	44	LEU	0	-0.039	0.007	41.935	0.000	0.000	0.000	0.000	0.000	0.000
35	D	45	ASN	0	-0.077	-0.044	40.192	-0.002	-0.002	0.000	0.000	0.000	0.000
36	D	46	ALA	0	0.067	0.046	37.369	0.005	0.005	0.000	0.000	0.000	0.000
37	D	47	ALA	0	-0.029	-0.022	36.475	0.006	0.006	0.000	0.000	0.000	0.000
38	D	48	LYS	1	0.949	0.955	36.960	-0.062	-0.062	0.000	0.000	0.000	0.000
39	D	49	ALA	0	0.059	0.031	34.302	0.001	0.001	0.000	0.000	0.000	0.000
40	D	50	LYS	1	0.943	0.981	32.497	-0.099	-0.099	0.000	0.000	0.000	0.000
41	D	51	ALA	0	0.001	0.012	32.301	0.005	0.005	0.000	0.000	0.000	0.000
42	D	52	ALA	0	0.030	0.030	32.958	0.004	0.004	0.000	0.000	0.000	0.000
43	D	53	LEU	0	0.021	0.005	29.066	0.001	0.001	0.000	0.000	0.000	0.000
44	D	54	SER	0	-0.076	-0.059	28.541	0.006	0.006	0.000	0.000	0.000	0.000
45	D	55	ARG	1	0.912	0.946	28.775	-0.085	-0.085	0.000	0.000	0.000	0.000
46	D	56	LYS	1	0.869	0.939	28.409	-0.108	-0.108	0.000	0.000	0.000	0.000
47	D	57	PRO	0	0.046	0.017	24.277	0.009	0.009	0.000	0.000	0.000	0.000
48	D	58	GLU	-1	-0.834	-0.912	23.375	0.143	0.143	0.000	0.000	0.000	0.000
49	D	59	ARG	1	0.982	0.974	15.120	-0.331	-0.331	0.000	0.000	0.000	0.000
50	D	60	LYS	1	0.849	0.919	22.201	-0.195	-0.195	0.000	0.000	0.000	0.000
51	D	61	ALA	0	-0.023	-0.011	24.947	-0.010	-0.010	0.000	0.000	0.000	0.000
52	D	62	ASN	0	0.054	0.031	28.720	0.011	0.011	0.000	0.000	0.000	0.000
53	D	63	PRO	0	-0.043	-0.007	31.709	-0.008	-0.008	0.000	0.000	0.000	0.000
54	D	64	LYS	1	0.881	0.922	34.574	-0.065	-0.065	0.000	0.000	0.000	0.000
55	D	65	PHE	0	-0.026	-0.006	35.360	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	66	GLY	0	0.035	0.014	40.498	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	67	GLU	-1	-0.873	-0.939	43.067	0.058	0.058	0.000	0.000	0.000	0.000
58	D	68	TRP	0	0.054	0.033	36.164	0.000	0.000	0.000	0.000	0.000	0.000
59	D	69	GLN	0	-0.052	-0.031	34.707	0.006	0.006	0.000	0.000	0.000	0.000
60	D	70	VAL	0	0.038	0.022	32.299	0.001	0.001	0.000	0.000	0.000	0.000
61	D	71	GLU	-1	-0.841	-0.897	26.380	0.176	0.176	0.000	0.000	0.000	0.000
62	D	72	VAL	0	-0.056	-0.020	28.542	0.004	0.004	0.000	0.000	0.000	0.000
63	D	73	ILE	0	0.020	-0.009	21.564	0.001	0.001	0.000	0.000	0.000	0.000
64	D	74	ASN	0	-0.036	-0.012	24.737	-0.009	-0.009	0.000	0.000	0.000	0.000
65	D	75	ASN	0	-0.007	-0.019	21.320	-0.002	-0.002	0.000	0.000	0.000	0.000
66	D	76	HIS	0	0.044	0.018	23.923	0.003	0.003	0.000	0.000	0.000	0.000
67	D	77	PHE	0	0.007	0.016	22.164	-0.010	-0.010	0.000	0.000	0.000	0.000
68	D	78	PRO	0	-0.027	-0.029	24.166	0.016	0.016	0.000	0.000	0.000	0.000
69	D	79	GLY	0	0.020	0.012	20.673	0.009	0.009	0.000	0.000	0.000	0.000
70	D	80	ASN	0	0.023	0.021	19.227	0.047	0.047	0.000	0.000	0.000	0.000
71	D	81	ARG	1	0.842	0.936	20.023	-0.131	-0.131	0.000	0.000	0.000	0.000
72	D	82	ASN	0	-0.004	0.002	17.070	-0.013	-0.013	0.000	0.000	0.000	0.000
73	D	83	ASN	0	-0.042	-0.016	16.311	0.078	0.078	0.000	0.000	0.000	0.000
74	D	84	PRO	0	0.010	0.011	13.891	-0.050	-0.050	0.000	0.000	0.000	0.000
75	D	85	ILE	0	-0.041	-0.026	17.225	-0.016	-0.016	0.000	0.000	0.000	0.000
76	D	86	GLY	0	0.062	0.046	20.184	0.003	0.003	0.000	0.000	0.000	0.000
77	D	87	ASN	0	-0.014	-0.032	21.239	-0.010	-0.010	0.000	0.000	0.000	0.000
78	D	88	ASN	0	-0.006	-0.019	24.403	-0.006	-0.006	0.000	0.000	0.000	0.000
79	D	89	ASP	-1	-0.878	-0.911	21.934	0.252	0.252	0.000	0.000	0.000	0.000
80	D	90	LEU	0	0.023	0.026	25.492	-0.007	-0.007	0.000	0.000	0.000	0.000
81	D	91	THR	0	0.040	0.011	25.951	0.002	0.002	0.000	0.000	0.000	0.000
82	D	92	ILE	0	0.045	0.008	28.574	-0.008	-0.008	0.000	0.000	0.000	0.000
83	D	93	HIS	0	-0.090	-0.054	30.289	-0.007	-0.007	0.000	0.000	0.000	0.000
84	D	94	ARG	1	0.856	0.913	24.083	-0.217	-0.217	0.000	0.000	0.000	0.000
85	D	95	LEU	0	0.027	0.032	31.482	-0.004	-0.004	0.000	0.000	0.000	0.000
86	D	96	SER	0	-0.014	-0.026	34.038	-0.008	-0.008	0.000	0.000	0.000	0.000
87	D	97	GLY	0	0.007	0.009	35.015	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	98	TYR	0	0.020	-0.001	29.707	-0.003	-0.003	0.000	0.000	0.000	0.000
89	D	99	LEU	0	0.007	-0.011	36.359	-0.005	-0.005	0.000	0.000	0.000	0.000
90	D	100	ALA	0	-0.012	0.003	39.088	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	101	ARG	1	0.793	0.871	37.331	-0.094	-0.094	0.000	0.000	0.000	0.000
92	D	102	TRP	0	0.031	0.016	40.458	-0.003	-0.003	0.000	0.000	0.000	0.000
93	D	103	VAL	0	0.010	0.004	42.146	-0.004	-0.004	0.000	0.000	0.000	0.000
94	D	104	LEU	0	-0.017	-0.004	44.355	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	105	ASP	-1	-0.837	-0.898	42.457	0.071	0.071	0.000	0.000	0.000	0.000
96	D	106	GLN	0	-0.052	-0.041	45.919	-0.003	-0.003	0.000	0.000	0.000	0.000
97	D	107	TYR	0	-0.077	-0.033	48.122	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	108	ASN	0	-0.021	-0.039	47.801	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	109	GLU	-1	-0.913	-0.927	49.347	0.053	0.053	0.000	0.000	0.000	0.000
100	D	110	ASN	0	-0.066	-0.029	51.020	-0.003	-0.003	0.000	0.000	0.000	0.000
101	D	111	ASP	-1	-0.873	-0.936	54.726	0.040	0.040	0.000	0.000	0.000	0.000
102	D	112	ASP	-1	-0.878	-0.912	57.713	0.037	0.037	0.000	0.000	0.000	0.000
103	D	113	GLU	-1	-0.773	-0.877	57.922	0.039	0.039	0.000	0.000	0.000	0.000
104	D	114	SER	0	-0.094	-0.071	59.438	0.001	0.001	0.000	0.000	0.000	0.000
105	D	115	GLN	0	-0.012	-0.014	52.371	0.000	0.000	0.000	0.000	0.000	0.000
106	D	116	HIS	0	0.021	-0.001	54.506	0.001	0.001	0.000	0.000	0.000	0.000
107	D	117	GLU	-1	-0.814	-0.893	54.981	0.041	0.041	0.000	0.000	0.000	0.000
108	D	118	LEU	0	-0.018	0.011	53.624	0.001	0.001	0.000	0.000	0.000	0.000
109	D	119	ILE	0	-0.023	0.000	49.548	0.002	0.002	0.000	0.000	0.000	0.000
110	D	120	ARG	1	0.764	0.846	51.587	-0.040	-0.040	0.000	0.000	0.000	0.000
111	D	121	THR	0	-0.031	0.007	53.674	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	122	THR	0	-0.108	-0.073	49.574	0.001	0.001	0.000	0.000	0.000	0.000
113	D	123	ILE	0	-0.058	-0.022	46.039	0.002	0.002	0.000	0.000	0.000	0.000
114	D	124	ILE	0	0.051	0.027	47.599	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	125	ASN	0	0.029	0.003	44.138	0.004	0.004	0.000	0.000	0.000	0.000
116	D	126	PRO	0	0.011	0.006	44.589	-0.002	-0.002	0.000	0.000	0.000	0.000
117	D	127	ILE	0	-0.026	-0.009	40.601	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	128	ALA	0	0.031	0.031	45.141	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	129	GLU	-1	-0.749	-0.860	47.733	0.047	0.047	0.000	0.000	0.000	0.000
120	D	130	SER	0	-0.162	-0.084	47.450	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	131	ASN	0	-0.045	-0.039	47.457	0.001	0.001	0.000	0.000	0.000	0.000
122	D	132	GLY	0	0.037	0.025	50.631	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	133	VAL	0	-0.063	-0.021	50.215	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	134	GLY	0	0.103	0.041	51.536	0.002	0.002	0.000	0.000	0.000	0.000
125	D	135	TRP	0	0.023	-0.014	48.314	0.001	0.001	0.000	0.000	0.000	0.000
126	D	136	ASP	-1	-0.884	-0.944	53.441	0.042	0.042	0.000	0.000	0.000	0.000
127	D	137	SER	0	-0.070	-0.033	52.774	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	138	GLY	0	0.032	0.013	52.470	0.000	0.000	0.000	0.000	0.000	0.000
129	D	139	PRO	0	0.051	0.025	49.933	0.002	0.002	0.000	0.000	0.000	0.000
130	D	140	GLU	-1	-0.807	-0.892	46.791	0.057	0.057	0.000	0.000	0.000	0.000
131	D	141	ILE	0	-0.003	0.011	46.475	0.003	0.003	0.000	0.000	0.000	0.000
132	D	142	TYR	0	-0.048	-0.032	47.387	0.003	0.003	0.000	0.000	0.000	0.000
133	D	143	LEU	0	0.022	-0.003	44.117	0.003	0.003	0.000	0.000	0.000	0.000
134	D	144	SER	0	-0.057	-0.049	42.615	0.005	0.005	0.000	0.000	0.000	0.000
135	D	145	PHE	0	-0.044	-0.013	42.077	0.003	0.003	0.000	0.000	0.000	0.000
136	D	146	PHE	0	-0.038	0.010	40.012	0.003	0.003	0.000	0.000	0.000	0.000
137	D	147	PRO	0	-0.049	-0.021	35.636	0.003	0.003	0.000	0.000	0.000	0.000
138	D	148	GLY	0	0.011	0.003	34.082	0.002	0.002	0.000	0.000	0.000	0.000
139	D	149	THR	0	0.057	0.016	35.035	0.003	0.003	0.000	0.000	0.000	0.000
140	D	150	GLU	-1	-0.820	-0.910	33.396	0.113	0.113	0.000	0.000	0.000	0.000
141	D	151	MET	0	-0.123	-0.044	31.570	0.007	0.007	0.000	0.000	0.000	0.000
142	D	152	PHE	0	0.025	0.013	34.279	0.001	0.001	0.000	0.000	0.000	0.000
143	D	153	LEU	0	0.014	0.019	37.021	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	154	GLU	-1	-0.856	-0.929	39.539	0.065	0.065	0.000	0.000	0.000	0.000
145	D	155	THR	0	0.001	0.000	40.584	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	156	PHE	0	-0.007	-0.001	39.891	-0.003	-0.003	0.000	0.000	0.000	0.000
147	D	157	LYS	1	0.927	0.950	43.461	-0.055	-0.055	0.000	0.000	0.000	0.000
148	D	158	PHE	0	0.003	-0.014	40.243	-0.003	-0.003	0.000	0.000	0.000	0.000
149	D	159	TYR	0	-0.023	-0.012	43.303	0.001	0.001	0.000	0.000	0.000	0.000
150	D	160	PRO	0	0.001	0.014	39.473	0.000	0.000	0.000	0.000	0.000	0.000
151	D	161	LEU	0	-0.062	-0.022	38.342	0.002	0.002	0.000	0.000	0.000	0.000
152	D	162	THR	0	0.016	-0.001	40.757	0.000	0.000	0.000	0.000	0.000	0.000
153	D	163	ILE	0	0.037	0.030	43.517	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	164	GLY	0	0.035	0.009	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	165	ILE	0	-0.027	-0.027	41.901	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	166	HIS	0	0.039	0.020	43.465	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	167	ARG	1	0.910	0.934	42.075	-0.067	-0.067	0.000	0.000	0.000	0.000
158	D	168	VAL	0	-0.050	-0.017	40.372	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	169	LYS	1	0.841	0.921	43.578	-0.048	-0.048	0.000	0.000	0.000	0.000
160	D	170	GLN	0	-0.053	-0.009	46.896	-0.004	-0.004	0.000	0.000	0.000	0.000
161	D	171	GLY	0	0.001	0.002	45.168	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	172	MET	0	-0.059	-0.023	45.392	0.000	0.000	0.000	0.000	0.000	0.000
163	D	173	MET	0	-0.072	-0.031	38.814	0.004	0.004	0.000	0.000	0.000	0.000
164	D	174	ASP	-1	-0.815	-0.886	36.481	0.074	0.074	0.000	0.000	0.000	0.000
165	D	175	PRO	0	0.107	0.026	37.476	0.005	0.005	0.000	0.000	0.000	0.000
166	D	176	GLN	0	-0.079	-0.037	32.555	0.008	0.008	0.000	0.000	0.000	0.000
167	D	177	TYR	0	-0.057	-0.030	32.963	0.012	0.012	0.000	0.000	0.000	0.000
168	D	178	LEU	0	0.011	-0.002	34.975	0.004	0.004	0.000	0.000	0.000	0.000
169	D	179	LYS	1	0.959	0.982	27.419	-0.125	-0.125	0.000	0.000	0.000	0.000
170	D	180	LYS	1	0.908	0.954	29.918	-0.126	-0.126	0.000	0.000	0.000	0.000
171	D	181	ALA	0	0.074	0.026	31.832	0.004	0.004	0.000	0.000	0.000	0.000
172	D	182	LEU	0	-0.008	0.002	34.050	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	183	ARG	1	0.895	0.947	26.050	-0.156	-0.156	0.000	0.000	0.000	0.000
174	D	184	GLN	0	0.006	0.023	30.717	0.006	0.006	0.000	0.000	0.000	0.000
175	D	185	ARG	1	0.966	0.992	29.901	-0.131	-0.131	0.000	0.000	0.000	0.000
176	D	186	TYR	0	-0.049	-0.035	34.790	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	187	GLY	0	0.098	0.051	38.021	-0.004	-0.004	0.000	0.000	0.000	0.000
178	D	188	THR	0	-0.044	-0.021	36.043	0.006	0.006	0.000	0.000	0.000	0.000
179	D	189	LEU	0	-0.046	-0.010	36.908	-0.002	-0.002	0.000	0.000	0.000	0.000
180	D	190	THR	0	0.025	-0.013	31.629	0.004	0.004	0.000	0.000	0.000	0.000
181	D	191	ALA	0	0.064	0.036	33.000	-0.006	-0.006	0.000	0.000	0.000	0.000
182	D	192	ASP	-1	-0.886	-0.955	32.624	0.088	0.088	0.000	0.000	0.000	0.000
183	D	193	LYS	1	0.903	0.964	35.564	-0.079	-0.079	0.000	0.000	0.000	0.000
184	D	194	TRP	0	-0.012	-0.018	36.064	-0.009	-0.009	0.000	0.000	0.000	0.000
185	D	195	MET	0	-0.010	-0.004	35.341	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	196	SER	0	-0.007	0.007	40.366	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	197	GLN	0	0.002	-0.012	41.406	0.000	0.000	0.000	0.000	0.000	0.000
188	D	198	LYS	1	0.895	0.963	42.654	-0.062	-0.062	0.000	0.000	0.000	0.000
189	D	199	VAL	0	0.057	0.044	44.842	0.000	0.000	0.000	0.000	0.000	0.000
190	D	200	ALA	0	0.031	0.009	46.488	0.000	0.000	0.000	0.000	0.000	0.000
191	D	201	ALA	0	0.007	0.001	46.824	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	202	ILE	0	0.012	0.007	42.470	0.000	0.000	0.000	0.000	0.000	0.000
193	D	203	ALA	0	0.006	-0.002	46.493	0.000	0.000	0.000	0.000	0.000	0.000
194	D	204	LYS	1	0.927	0.961	49.539	-0.044	-0.044	0.000	0.000	0.000	0.000
195	D	205	SER	0	0.012	-0.006	46.653	-0.001	-0.001	0.000	0.000	0.000	0.000
196	D	206	LEU	0	0.001	0.003	46.993	0.001	0.001	0.000	0.000	0.000	0.000
197	D	207	LYS	1	0.983	0.995	49.315	-0.039	-0.039	0.000	0.000	0.000	0.000
198	D	208	ASP	-1	-0.863	-0.910	51.093	0.045	0.045	0.000	0.000	0.000	0.000
199	D	209	VAL	0	-0.007	-0.003	47.322	0.000	0.000	0.000	0.000	0.000	0.000
200	D	210	GLU	-1	-0.909	-0.966	50.734	0.043	0.043	0.000	0.000	0.000	0.000
201	D	211	GLN	0	-0.080	-0.046	52.916	-0.002	-0.002	0.000	0.000	0.000	0.000
202	D	212	LEU	0	-0.016	0.014	50.835	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	213	LYS	1	0.886	0.936	54.919	-0.041	-0.041	0.000	0.000	0.000	0.000
204	D	214	TRP	0	0.018	0.004	47.917	0.002	0.002	0.000	0.000	0.000	0.000
205	D	215	GLY	0	-0.027	0.006	53.197	0.001	0.001	0.000	0.000	0.000	0.000
206	D	216	LYS	1	0.973	0.969	55.052	-0.033	-0.033	0.000	0.000	0.000	0.000
207	D	217	GLY	0	0.057	0.045	54.333	0.001	0.001	0.000	0.000	0.000	0.000
208	D	218	GLY	0	0.018	0.021	52.112	0.001	0.001	0.000	0.000	0.000	0.000
209	D	219	LEU	0	-0.073	-0.029	52.337	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	220	SER	0	0.042	0.012	54.265	0.000	0.000	0.000	0.000	0.000	0.000
211	D	221	ASP	-1	-0.823	-0.917	57.507	0.035	0.035	0.000	0.000	0.000	0.000
212	D	222	THR	0	0.010	-0.008	58.823	0.000	0.000	0.000	0.000	0.000	0.000
213	D	223	ALA	0	0.017	0.013	56.971	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	224	LYS	1	0.936	0.968	51.030	-0.042	-0.042	0.000	0.000	0.000	0.000
215	D	225	THR	0	0.004	-0.003	55.623	0.000	0.000	0.000	0.000	0.000	0.000
216	D	226	PHE	0	-0.020	-0.012	58.198	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	227	LEU	0	0.024	0.000	53.010	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	228	GLN	0	-0.010	0.005	53.106	0.001	0.001	0.000	0.000	0.000	0.000
219	D	229	LYS	1	0.923	0.964	55.527	-0.027	-0.027	0.000	0.000	0.000	0.000
220	D	230	PHE	0	-0.036	-0.003	56.619	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	231	GLY	0	0.035	0.029	53.707	0.001	0.001	0.000	0.000	0.000	0.000
222	D	232	ILE	0	-0.046	-0.030	50.293	0.002	0.002	0.000	0.000	0.000	0.000
223	D	233	ARG	1	0.935	0.978	47.863	-0.040	-0.040	0.000	0.000	0.000	0.000

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