FMO DATABASE

FMODB ID: 94M22

Calculation Name: 4BHH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BHH

Chain ID: B

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	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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2787747.704051
FMO2-HF: Nuclear repulsion	2696813.041353
FMO2-HF: Total energy	-90934.662698
FMO2-MP2: Total energy	-91202.165047

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(B:3:ASP)

Summations of interaction energy for fragment #1(B:3:ASP)

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.
-136.462	-134.958	9.951	-5.438	-6.016	0.061

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.928 / q_NPA : -0.975

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	B	5	VAL	0	-0.006	0.006	1.870	-28.505	-27.264	9.946	-5.547	-5.640	0.059
4	B	6	PHE	0	-0.034	-0.023	3.685	-0.755	-0.492	0.005	0.109	-0.376	0.002
5	B	7	TYR	0	-0.024	-0.017	5.355	-5.172	-5.172	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.848	-0.912	9.567	18.786	18.786	0.000	0.000	0.000	0.000
7	B	9	VAL	0	-0.065	-0.033	12.713	1.515	1.515	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.013	-0.001	15.204	-1.215	-1.215	0.000	0.000	0.000	0.000
9	B	11	SER	0	0.036	0.012	18.324	-0.295	-0.295	0.000	0.000	0.000	0.000
10	B	12	THR	0	-0.017	0.002	21.591	-0.503	-0.503	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.032	0.014	23.849	0.335	0.335	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.004	-0.008	26.502	-0.275	-0.275	0.000	0.000	0.000	0.000
13	B	15	ASN	0	-0.030	-0.022	25.578	-0.160	-0.160	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.042	0.019	28.645	-0.272	-0.272	0.000	0.000	0.000	0.000
15	B	17	PHE	0	-0.049	-0.032	26.792	-0.094	-0.094	0.000	0.000	0.000	0.000
16	B	18	ASP	-1	-0.759	-0.849	29.609	9.344	9.344	0.000	0.000	0.000	0.000
17	B	19	PRO	0	0.002	-0.009	29.381	-0.039	-0.039	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.775	-0.860	31.424	8.993	8.993	0.000	0.000	0.000	0.000
19	B	21	ALA	0	-0.002	0.006	34.398	-0.144	-0.144	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.009	-0.002	31.196	-0.048	-0.048	0.000	0.000	0.000	0.000
21	B	23	TYR	0	-0.097	-0.076	32.169	0.234	0.234	0.000	0.000	0.000	0.000
22	B	24	MET	0	0.020	0.007	33.419	-0.193	-0.193	0.000	0.000	0.000	0.000
23	B	25	ASP	-1	-0.774	-0.862	32.370	9.861	9.861	0.000	0.000	0.000	0.000
24	B	26	PHE	0	0.001	-0.007	29.808	0.021	0.021	0.000	0.000	0.000	0.000
25	B	27	CYS	0	0.020	0.001	33.093	0.026	0.026	0.000	0.000	0.000	0.000
26	B	28	VAL	0	0.008	0.011	36.117	-0.154	-0.154	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.775	0.877	30.922	-10.265	-10.265	0.000	0.000	0.000	0.000
28	B	30	ASN	0	-0.052	-0.034	31.822	0.269	0.269	0.000	0.000	0.000	0.000
29	B	31	ALA	0	-0.003	-0.006	35.325	0.018	0.018	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.912	-0.939	38.248	7.710	7.710	0.000	0.000	0.000	0.000
31	B	33	SER	0	-0.040	-0.025	35.315	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	34	LEU	0	-0.066	-0.013	32.190	0.213	0.213	0.000	0.000	0.000	0.000
33	B	35	ASN	0	0.047	0.013	34.992	-0.206	-0.206	0.000	0.000	0.000	0.000
34	B	36	LEU	0	0.092	0.037	34.698	0.372	0.372	0.000	0.000	0.000	0.000
35	B	37	ALA	0	0.016	0.018	34.165	0.273	0.273	0.000	0.000	0.000	0.000
36	B	38	ALA	0	0.009	0.002	31.583	0.350	0.350	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.017	0.009	29.942	0.536	0.536	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.887	0.941	29.439	-9.172	-9.172	0.000	0.000	0.000	0.000
39	B	41	ILE	0	-0.024	-0.008	27.367	0.453	0.453	0.000	0.000	0.000	0.000
40	B	42	PHE	0	0.002	0.009	23.603	0.739	0.739	0.000	0.000	0.000	0.000
41	B	43	PHE	0	0.011	-0.005	24.509	0.795	0.795	0.000	0.000	0.000	0.000
42	B	44	LEU	0	-0.035	0.002	24.640	0.450	0.450	0.000	0.000	0.000	0.000
43	B	45	ASN	0	-0.064	-0.043	21.984	0.840	0.840	0.000	0.000	0.000	0.000
44	B	46	ALA	0	0.049	0.040	20.534	0.904	0.904	0.000	0.000	0.000	0.000
45	B	47	ALA	0	-0.014	-0.022	17.132	0.909	0.909	0.000	0.000	0.000	0.000
46	B	48	LYS	1	0.948	0.966	16.006	-13.020	-13.020	0.000	0.000	0.000	0.000
47	B	49	ALA	0	0.044	0.023	16.621	0.852	0.852	0.000	0.000	0.000	0.000
48	B	50	LYS	1	0.929	0.975	14.131	-16.960	-16.960	0.000	0.000	0.000	0.000
49	B	51	ALA	0	0.019	0.016	11.988	1.811	1.811	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.003	0.011	12.205	1.864	1.864	0.000	0.000	0.000	0.000
51	B	53	LEU	0	0.028	0.002	14.004	0.688	0.688	0.000	0.000	0.000	0.000
52	B	54	SER	0	-0.074	-0.051	8.960	1.499	1.499	0.000	0.000	0.000	0.000
53	B	55	ARG	1	0.913	0.944	9.080	-26.372	-26.372	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.865	0.936	11.104	-17.748	-17.748	0.000	0.000	0.000	0.000
55	B	57	PRO	0	0.038	0.025	12.759	0.521	0.521	0.000	0.000	0.000	0.000
56	B	58	GLU	-1	-0.811	-0.890	13.864	17.031	17.031	0.000	0.000	0.000	0.000
57	B	59	ARG	1	0.948	0.961	16.976	-15.856	-15.856	0.000	0.000	0.000	0.000
58	B	60	LYS	1	0.819	0.908	18.391	-12.582	-12.582	0.000	0.000	0.000	0.000
59	B	61	ALA	0	-0.009	0.006	19.628	0.370	0.370	0.000	0.000	0.000	0.000
60	B	62	ASN	0	0.035	0.014	21.682	-0.012	-0.012	0.000	0.000	0.000	0.000
61	B	63	PRO	0	-0.030	-0.003	22.086	-0.119	-0.119	0.000	0.000	0.000	0.000
62	B	64	LYS	1	0.849	0.903	24.105	-10.554	-10.554	0.000	0.000	0.000	0.000
63	B	65	PHE	0	-0.033	-0.022	23.102	0.563	0.563	0.000	0.000	0.000	0.000
64	B	66	GLY	0	0.047	0.014	28.291	-0.357	-0.357	0.000	0.000	0.000	0.000
65	B	67	GLU	-1	-0.850	-0.913	31.474	9.715	9.715	0.000	0.000	0.000	0.000
66	B	68	TRP	0	0.052	0.040	28.623	0.007	0.007	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.030	-0.028	28.026	0.346	0.346	0.000	0.000	0.000	0.000
68	B	70	VAL	0	0.011	0.020	26.126	-0.267	-0.267	0.000	0.000	0.000	0.000
69	B	71	GLU	-1	-0.816	-0.896	25.325	12.513	12.513	0.000	0.000	0.000	0.000
70	B	72	VAL	0	-0.054	-0.029	20.694	0.000	0.000	0.000	0.000	0.000	0.000
71	B	73	ILE	0	0.015	0.002	19.077	0.329	0.329	0.000	0.000	0.000	0.000
72	B	74	ASN	0	-0.049	-0.037	14.025	1.225	1.225	0.000	0.000	0.000	0.000
73	B	75	ASN	0	-0.032	-0.025	14.212	-0.497	-0.497	0.000	0.000	0.000	0.000
74	B	76	HIS	0	0.040	0.017	12.289	1.442	1.442	0.000	0.000	0.000	0.000
75	B	77	PHE	0	0.021	0.020	9.656	4.524	4.524	0.000	0.000	0.000	0.000
76	B	78	PRO	0	-0.007	-0.006	5.263	-2.070	-2.070	0.000	0.000	0.000	0.000
77	B	79	GLY	0	0.068	0.035	7.343	-1.722	-1.722	0.000	0.000	0.000	0.000
78	B	80	ASN	0	-0.040	-0.030	9.817	-1.882	-1.882	0.000	0.000	0.000	0.000
79	B	81	ARG	1	0.869	0.948	6.121	-42.816	-42.816	0.000	0.000	0.000	0.000
80	B	82	ASN	0	0.005	-0.007	12.677	-1.809	-1.809	0.000	0.000	0.000	0.000
81	B	83	ASN	0	-0.036	-0.013	15.627	-1.182	-1.182	0.000	0.000	0.000	0.000
82	B	84	PRO	0	0.001	0.008	17.832	0.012	0.012	0.000	0.000	0.000	0.000
83	B	85	ILE	0	-0.037	-0.023	18.960	-0.093	-0.093	0.000	0.000	0.000	0.000
84	B	86	GLY	0	0.072	0.045	23.110	-0.262	-0.262	0.000	0.000	0.000	0.000
85	B	87	ASN	0	-0.067	-0.060	26.660	0.038	0.038	0.000	0.000	0.000	0.000
86	B	88	ASN	0	0.013	-0.001	29.142	0.042	0.042	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.854	-0.905	24.759	12.239	12.239	0.000	0.000	0.000	0.000
88	B	90	LEU	0	0.007	0.013	25.038	0.002	0.002	0.000	0.000	0.000	0.000
89	B	91	THR	0	0.049	0.013	19.905	0.445	0.445	0.000	0.000	0.000	0.000
90	B	92	ILE	0	0.014	-0.002	18.528	-0.412	-0.412	0.000	0.000	0.000	0.000
91	B	93	HIS	0	-0.086	-0.047	19.756	0.391	0.391	0.000	0.000	0.000	0.000
92	B	94	ARG	1	0.828	0.907	21.599	-13.102	-13.102	0.000	0.000	0.000	0.000
93	B	95	LEU	0	0.030	0.022	23.612	-0.406	-0.406	0.000	0.000	0.000	0.000
94	B	96	SER	0	-0.016	-0.023	23.393	-0.408	-0.408	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.029	0.017	25.422	-0.384	-0.384	0.000	0.000	0.000	0.000
96	B	98	TYR	0	-0.004	-0.016	27.762	-0.318	-0.318	0.000	0.000	0.000	0.000
97	B	99	LEU	0	0.019	0.010	27.510	-0.409	-0.409	0.000	0.000	0.000	0.000
98	B	100	ALA	0	-0.018	0.000	29.174	-0.318	-0.318	0.000	0.000	0.000	0.000
99	B	101	ARG	1	0.796	0.878	31.027	-9.339	-9.339	0.000	0.000	0.000	0.000
100	B	102	TRP	0	0.058	0.030	33.405	-0.133	-0.133	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.009	-0.009	33.028	-0.239	-0.239	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.024	-0.008	35.438	-0.214	-0.214	0.000	0.000	0.000	0.000
103	B	105	ASP	-1	-0.847	-0.911	37.308	8.342	8.342	0.000	0.000	0.000	0.000
104	B	106	GLN	0	-0.045	-0.045	38.397	-0.081	-0.081	0.000	0.000	0.000	0.000
105	B	107	TYR	0	-0.089	-0.053	39.437	-0.098	-0.098	0.000	0.000	0.000	0.000
106	B	108	ASN	0	-0.050	-0.036	40.788	-0.239	-0.239	0.000	0.000	0.000	0.000
107	B	109	GLU	-1	-0.870	-0.891	43.364	7.303	7.303	0.000	0.000	0.000	0.000
108	B	110	ASN	0	-0.034	-0.028	45.096	-0.307	-0.307	0.000	0.000	0.000	0.000
109	B	111	ASP	-1	-0.935	-0.954	46.873	6.644	6.644	0.000	0.000	0.000	0.000
110	B	112	ASP	-1	-0.834	-0.891	48.199	6.452	6.452	0.000	0.000	0.000	0.000
111	B	113	GLU	-1	-0.780	-0.886	47.037	7.044	7.044	0.000	0.000	0.000	0.000
112	B	114	SER	0	-0.072	-0.052	46.883	0.137	0.137	0.000	0.000	0.000	0.000
113	B	115	GLN	0	0.003	-0.006	43.596	0.063	0.063	0.000	0.000	0.000	0.000
114	B	116	HIS	0	0.007	-0.001	42.879	0.271	0.271	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.841	-0.912	41.987	7.500	7.500	0.000	0.000	0.000	0.000
116	B	118	LEU	0	-0.010	0.013	40.962	0.225	0.225	0.000	0.000	0.000	0.000
117	B	119	ILE	0	-0.007	0.003	37.304	0.321	0.321	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.750	0.845	37.410	-7.061	-7.061	0.000	0.000	0.000	0.000
119	B	121	THR	0	-0.043	-0.015	37.577	0.175	0.175	0.000	0.000	0.000	0.000
120	B	122	THR	0	-0.091	-0.054	35.481	0.217	0.217	0.000	0.000	0.000	0.000
121	B	123	ILE	0	-0.020	-0.011	32.046	0.417	0.417	0.000	0.000	0.000	0.000
122	B	124	ILE	0	0.031	0.024	29.811	-0.098	-0.098	0.000	0.000	0.000	0.000
123	B	125	ASN	0	0.028	-0.005	27.361	0.798	0.798	0.000	0.000	0.000	0.000
124	B	126	PRO	0	0.013	-0.001	24.710	-0.043	-0.043	0.000	0.000	0.000	0.000
125	B	127	ILE	0	-0.037	0.003	22.531	0.203	0.203	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.022	0.035	25.605	0.001	0.001	0.000	0.000	0.000	0.000
127	B	129	GLU	-1	-0.751	-0.854	29.342	9.635	9.635	0.000	0.000	0.000	0.000
128	B	130	SER	0	-0.128	-0.081	25.550	-0.053	-0.053	0.000	0.000	0.000	0.000
129	B	131	ASN	0	-0.052	-0.056	25.414	0.324	0.324	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.022	0.025	29.270	-0.254	-0.254	0.000	0.000	0.000	0.000
131	B	133	VAL	0	-0.049	-0.018	32.032	-0.360	-0.360	0.000	0.000	0.000	0.000
132	B	134	GLY	0	0.103	0.038	32.838	0.265	0.265	0.000	0.000	0.000	0.000
133	B	135	TRP	0	0.021	-0.021	35.138	-0.103	-0.103	0.000	0.000	0.000	0.000
134	B	136	ASP	-1	-0.818	-0.879	37.571	8.084	8.084	0.000	0.000	0.000	0.000
135	B	137	SER	0	-0.042	-0.027	37.141	-0.187	-0.187	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.020	0.022	39.270	-0.035	-0.035	0.000	0.000	0.000	0.000
137	B	139	PRO	0	0.032	0.021	37.268	0.306	0.306	0.000	0.000	0.000	0.000
138	B	140	GLU	-1	-0.781	-0.889	35.671	8.453	8.453	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.010	0.014	34.164	0.413	0.413	0.000	0.000	0.000	0.000
140	B	142	TYR	0	-0.033	-0.024	32.690	0.466	0.466	0.000	0.000	0.000	0.000
141	B	143	LEU	0	0.024	0.004	31.303	0.499	0.499	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.022	-0.043	29.802	0.421	0.421	0.000	0.000	0.000	0.000
143	B	145	PHE	0	-0.053	-0.015	27.382	0.475	0.475	0.000	0.000	0.000	0.000
144	B	146	PHE	0	-0.039	0.006	25.352	0.733	0.733	0.000	0.000	0.000	0.000
145	B	147	PRO	0	-0.031	-0.009	21.111	-0.044	-0.044	0.000	0.000	0.000	0.000
146	B	148	GLY	0	0.008	0.005	23.748	-0.080	-0.080	0.000	0.000	0.000	0.000
147	B	149	THR	0	0.036	-0.002	25.334	-0.395	-0.395	0.000	0.000	0.000	0.000
148	B	150	GLU	-1	-0.795	-0.903	24.227	12.994	12.994	0.000	0.000	0.000	0.000
149	B	151	MET	0	-0.110	-0.039	26.513	-0.050	-0.050	0.000	0.000	0.000	0.000
150	B	152	PHE	0	0.014	0.009	29.261	-0.227	-0.227	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.001	0.002	30.525	-0.231	-0.231	0.000	0.000	0.000	0.000
152	B	154	GLU	-1	-0.847	-0.890	33.829	7.830	7.830	0.000	0.000	0.000	0.000
153	B	155	THR	0	0.017	0.007	35.334	-0.098	-0.098	0.000	0.000	0.000	0.000
154	B	156	PHE	0	0.007	0.009	32.029	-0.034	-0.034	0.000	0.000	0.000	0.000
155	B	157	LYS	1	0.904	0.938	35.305	-7.733	-7.733	0.000	0.000	0.000	0.000
156	B	158	PHE	0	0.014	-0.016	34.212	-0.100	-0.100	0.000	0.000	0.000	0.000
157	B	159	TYR	0	-0.015	-0.010	33.143	0.263	0.263	0.000	0.000	0.000	0.000
158	B	160	PRO	0	0.002	0.014	28.519	0.228	0.228	0.000	0.000	0.000	0.000
159	B	161	LEU	0	-0.025	-0.009	28.413	0.445	0.445	0.000	0.000	0.000	0.000
160	B	162	THR	0	0.002	-0.015	29.813	0.308	0.308	0.000	0.000	0.000	0.000
161	B	163	ILE	0	0.036	0.028	27.422	0.040	0.040	0.000	0.000	0.000	0.000
162	B	164	GLY	0	-0.022	-0.013	26.332	0.299	0.299	0.000	0.000	0.000	0.000
163	B	165	ILE	0	0.001	-0.016	27.232	0.205	0.205	0.000	0.000	0.000	0.000
164	B	166	HIS	0	0.024	0.026	29.868	-0.102	-0.102	0.000	0.000	0.000	0.000
165	B	167	ARG	1	0.930	0.960	24.166	-12.724	-12.724	0.000	0.000	0.000	0.000
166	B	168	VAL	0	-0.029	-0.008	24.767	0.217	0.217	0.000	0.000	0.000	0.000
167	B	169	LYS	1	0.807	0.880	26.920	-9.237	-9.237	0.000	0.000	0.000	0.000
168	B	170	GLN	0	-0.029	-0.005	28.851	-0.127	-0.127	0.000	0.000	0.000	0.000
169	B	171	GLY	0	-0.002	0.008	25.756	0.139	0.139	0.000	0.000	0.000	0.000
170	B	172	MET	0	-0.046	-0.004	24.070	0.592	0.592	0.000	0.000	0.000	0.000
171	B	173	MET	0	-0.073	-0.035	20.927	0.522	0.522	0.000	0.000	0.000	0.000
172	B	174	ASP	-1	-0.745	-0.850	17.453	17.256	17.256	0.000	0.000	0.000	0.000
173	B	175	PRO	0	0.047	0.002	20.473	0.043	0.043	0.000	0.000	0.000	0.000
174	B	176	GLN	0	-0.089	-0.057	16.152	-0.445	-0.445	0.000	0.000	0.000	0.000
175	B	177	TYR	0	-0.046	-0.025	14.235	0.145	0.145	0.000	0.000	0.000	0.000
176	B	178	LEU	0	0.025	0.014	20.424	-0.337	-0.337	0.000	0.000	0.000	0.000
177	B	179	LYS	1	0.969	0.994	21.340	-15.382	-15.382	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.904	0.967	18.653	-16.668	-16.668	0.000	0.000	0.000	0.000
179	B	181	ALA	0	0.090	0.042	23.815	-0.375	-0.375	0.000	0.000	0.000	0.000
180	B	182	LEU	0	0.001	-0.009	26.778	-0.404	-0.404	0.000	0.000	0.000	0.000
181	B	183	ARG	1	0.864	0.924	23.488	-13.449	-13.449	0.000	0.000	0.000	0.000
182	B	184	GLN	0	-0.033	0.007	26.343	-0.216	-0.216	0.000	0.000	0.000	0.000
183	B	185	ARG	1	0.871	0.920	30.248	-9.603	-9.603	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.061	-0.050	33.995	0.084	0.084	0.000	0.000	0.000	0.000
185	B	187	GLY	0	0.088	0.036	36.499	-0.262	-0.262	0.000	0.000	0.000	0.000
186	B	188	THR	0	-0.003	-0.005	37.731	0.160	0.160	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.058	-0.021	38.711	-0.067	-0.067	0.000	0.000	0.000	0.000
188	B	190	THR	0	0.069	0.004	34.686	0.172	0.172	0.000	0.000	0.000	0.000
189	B	191	ALA	0	0.043	0.026	32.233	-0.174	-0.174	0.000	0.000	0.000	0.000
190	B	192	ASP	-1	-0.858	-0.940	34.316	9.245	9.245	0.000	0.000	0.000	0.000
191	B	193	LYS	1	0.917	0.973	36.745	-8.156	-8.156	0.000	0.000	0.000	0.000
192	B	194	TRP	0	-0.022	-0.024	31.806	-0.250	-0.250	0.000	0.000	0.000	0.000
193	B	195	MET	0	-0.002	-0.011	32.881	-0.021	-0.021	0.000	0.000	0.000	0.000
194	B	196	SER	0	-0.014	0.005	37.211	-0.137	-0.137	0.000	0.000	0.000	0.000
195	B	197	GLN	0	-0.036	-0.012	40.683	-0.120	-0.120	0.000	0.000	0.000	0.000
196	B	198	LYS	1	0.868	0.942	39.402	-7.884	-7.884	0.000	0.000	0.000	0.000
197	B	199	VAL	0	0.055	0.034	39.702	0.056	0.056	0.000	0.000	0.000	0.000
198	B	200	ALA	0	0.035	0.016	40.712	0.082	0.082	0.000	0.000	0.000	0.000
199	B	201	ALA	0	0.009	0.005	41.275	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	202	ILE	0	0.002	0.008	35.586	0.109	0.109	0.000	0.000	0.000	0.000
201	B	203	ALA	0	0.016	0.000	37.836	0.149	0.149	0.000	0.000	0.000	0.000
202	B	204	LYS	1	0.798	0.880	39.952	-7.631	-7.631	0.000	0.000	0.000	0.000
203	B	205	SER	0	0.014	-0.002	36.399	0.122	0.122	0.000	0.000	0.000	0.000
204	B	206	LEU	0	-0.019	-0.024	33.798	0.131	0.131	0.000	0.000	0.000	0.000
205	B	207	LYS	1	0.935	0.972	36.700	-7.614	-7.614	0.000	0.000	0.000	0.000
206	B	208	ASP	-1	-0.719	-0.813	38.488	7.858	7.858	0.000	0.000	0.000	0.000
207	B	209	VAL	0	0.008	-0.002	32.516	0.066	0.066	0.000	0.000	0.000	0.000
208	B	210	GLU	-1	-0.850	-0.914	34.986	9.256	9.256	0.000	0.000	0.000	0.000
209	B	211	GLN	0	-0.040	-0.009	36.786	-0.133	-0.133	0.000	0.000	0.000	0.000
210	B	212	LEU	0	-0.029	0.004	33.636	-0.112	-0.112	0.000	0.000	0.000	0.000
211	B	213	LYS	1	0.805	0.881	36.834	-8.103	-8.103	0.000	0.000	0.000	0.000
212	B	214	TRP	0	-0.033	-0.035	28.254	0.460	0.460	0.000	0.000	0.000	0.000
213	B	215	GLY	0	0.024	0.030	32.610	-0.156	-0.156	0.000	0.000	0.000	0.000
214	B	216	LYS	1	0.856	0.890	24.492	-12.324	-12.324	0.000	0.000	0.000	0.000
215	B	217	GLY	0	-0.037	0.005	28.124	-0.048	-0.048	0.000	0.000	0.000	0.000
216	B	218	GLY	0	0.026	0.009	29.189	-0.215	-0.215	0.000	0.000	0.000	0.000
217	B	219	LEU	0	-0.015	-0.011	32.711	0.014	0.014	0.000	0.000	0.000	0.000
218	B	220	SER	0	0.066	0.027	35.891	-0.089	-0.089	0.000	0.000	0.000	0.000
219	B	221	ASP	-1	-0.759	-0.879	38.555	7.915	7.915	0.000	0.000	0.000	0.000
220	B	222	THR	0	0.027	0.023	41.770	-0.111	-0.111	0.000	0.000	0.000	0.000
221	B	223	ALA	0	0.018	0.017	39.617	-0.145	-0.145	0.000	0.000	0.000	0.000
222	B	224	LYS	1	0.836	0.911	38.229	-8.378	-8.378	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.017	-0.033	42.409	-0.160	-0.160	0.000	0.000	0.000	0.000
224	B	226	PHE	0	-0.039	-0.013	44.183	-0.195	-0.195	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.045	0.009	40.106	-0.130	-0.130	0.000	0.000	0.000	0.000
226	B	228	GLN	0	0.067	0.054	44.764	-0.065	-0.065	0.000	0.000	0.000	0.000
227	B	229	LYS	1	0.878	0.943	47.178	-6.605	-6.605	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.020	-0.006	46.818	-0.138	-0.138	0.000	0.000	0.000	0.000
229	B	231	GLY	0	-0.001	0.007	48.066	0.028	0.028	0.000	0.000	0.000	0.000
230	B	232	ILE	0	-0.040	-0.010	41.764	0.093	0.093	0.000	0.000	0.000	0.000
231	B	233	ARG	1	0.917	0.949	40.424	-6.846	-6.846	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)