FMO DATABASE

FMODB ID: MN17Z

Calculation Name: 3BHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q2W5N3

Base Structure: X-ray

Registration Date: 2023-09-23

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280884.405257
FMO2-HF: Nuclear repulsion	2201002.183284
FMO2-HF: Total energy	-79882.221973
FMO2-MP2: Total energy	-80112.220388

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(A:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-8.448	1.373	3.005	-4.996	-7.831	-0.029

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.007

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	A	6	TYR	0	-0.070	-0.062	3.777	-0.584	1.058	-0.010	-0.680	-0.951	0.004
4	A	7	LYS	1	0.986	0.988	3.376	0.871	1.797	0.056	-0.306	-0.677	-0.002
5	A	8	ALA	0	0.028	-0.001	4.957	0.187	0.224	-0.001	-0.003	-0.033	0.000
6	A	9	ASP	-1	-0.861	-0.932	7.855	-0.869	-0.869	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.011	-0.006	10.012	0.124	0.124	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.047	0.007	11.981	0.076	0.076	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.079	-0.031	13.821	0.054	0.054	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.005	-0.016	15.700	0.047	0.047	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.054	-0.032	17.499	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.030	-0.017	19.629	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.800	0.897	21.671	0.175	0.175	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.085	0.039	24.512	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.029	0.009	26.798	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.732	-0.853	25.425	-0.151	-0.151	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.022	0.012	23.309	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.778	0.882	25.213	0.113	0.113	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.034	0.000	28.466	0.005	0.005	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.026	-0.015	22.301	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.027	0.006	25.749	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.010	-0.013	26.553	0.006	0.006	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.027	0.015	26.986	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.067	-0.033	22.030	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.079	-0.042	26.224	0.006	0.006	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-1.000	-0.978	29.451	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.013	0.027	28.299	0.006	0.006	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.030	-0.026	26.629	0.005	0.005	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.045	0.016	26.712	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.878	-0.951	22.488	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.919	-0.966	24.257	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.015	-0.016	26.627	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	TRP	0	-0.016	-0.005	20.716	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.867	0.887	21.761	0.083	0.083	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.006	-0.008	25.283	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.089	0.049	28.269	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.110	-0.054	22.860	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.864	-0.904	24.251	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.039	-0.008	27.920	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.851	-0.899	31.561	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	44	ASN	0	-0.056	-0.014	30.474	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.086	0.032	28.827	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.053	-0.030	24.991	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.009	0.015	29.668	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.816	0.901	24.387	0.142	0.142	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.923	0.943	30.898	0.085	0.085	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.038	0.017	29.665	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.072	0.030	27.235	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.003	0.003	25.367	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.039	-0.025	20.545	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	ALA	0	-0.023	-0.011	20.992	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.981	0.976	20.911	0.086	0.086	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.993	1.003	13.751	0.270	0.270	0.000	0.000	0.000	0.000
54	A	57	GLN	0	-0.010	-0.002	17.365	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.079	0.036	19.222	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.017	-0.012	16.427	0.006	0.006	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.047	-0.003	13.349	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	61	MET	0	-0.036	-0.008	16.162	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.909	0.939	19.018	0.163	0.163	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.006	-0.010	13.054	0.030	0.030	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.829	0.896	14.636	0.376	0.376	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.011	0.022	16.609	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.841	-0.883	16.537	-0.195	-0.195	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.061	-0.033	14.207	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	MET	0	-0.067	-0.018	16.936	0.010	0.010	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.087	0.049	20.595	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.049	0.010	23.835	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.856	-0.932	27.179	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.019	-0.013	22.789	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	TRP	0	0.004	-0.016	21.938	0.005	0.005	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.051	0.026	26.532	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.045	-0.006	28.347	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.072	-0.033	24.752	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.827	0.882	28.200	0.092	0.092	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.790	-0.861	30.704	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.011	0.034	32.240	0.005	0.005	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.045	0.015	33.452	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	81	THR	0	0.036	0.002	31.778	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	GLN	0	0.012	0.003	29.714	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.025	0.015	29.486	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.056	0.035	28.545	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.014	-0.010	25.283	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	86	GLN	0	0.034	0.024	24.612	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.061	0.044	23.998	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.005	-0.002	21.228	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	89	PHE	0	-0.035	-0.028	19.811	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.018	0.009	19.188	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.046	0.023	18.443	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.054	-0.028	16.052	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.049	-0.038	14.442	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.782	0.868	13.800	0.182	0.182	0.000	0.000	0.000	0.000
92	A	95	HIS	0	0.000	0.015	11.069	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.032	-0.023	9.773	-0.228	-0.228	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.072	0.037	7.854	0.011	0.011	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.025	0.007	8.092	0.113	0.113	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.008	0.012	9.817	0.139	0.139	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.070	0.024	12.962	0.074	0.074	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.713	-0.815	11.032	-0.597	-0.597	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.004	0.013	13.808	0.072	0.072	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.002	0.000	15.602	0.055	0.055	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.802	-0.891	16.539	-0.206	-0.206	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.044	-0.023	13.853	0.033	0.033	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.020	0.006	17.228	0.022	0.022	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.019	-0.015	19.702	0.027	0.027	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.809	0.878	20.736	0.209	0.209	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.925	-0.961	23.018	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.045	0.008	24.035	0.017	0.017	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.093	-0.054	25.572	0.013	0.013	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.945	0.979	28.402	0.087	0.087	0.000	0.000	0.000	0.000
110	A	113	MET	0	-0.038	-0.001	29.505	0.006	0.006	0.000	0.000	0.000	0.000
111	A	114	PHE	0	0.048	0.011	31.823	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.873	0.930	34.133	0.070	0.070	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.041	0.046	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.853	-0.923	28.460	-0.113	-0.113	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.040	0.023	20.914	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.046	0.040	24.287	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.898	0.917	20.953	0.185	0.185	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.938	0.977	20.866	0.107	0.107	0.000	0.000	0.000	0.000
119	A	122	MET	0	-0.023	-0.007	20.638	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	TRP	0	0.001	-0.006	12.547	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.857	-0.940	16.166	-0.237	-0.237	0.000	0.000	0.000	0.000
122	A	125	GLN	0	0.061	0.036	16.160	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.042	-0.042	11.995	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.019	0.011	10.857	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.912	-0.952	11.497	-0.179	-0.179	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.015	-0.018	12.760	0.036	0.036	0.000	0.000	0.000	0.000
127	A	130	CYS	0	-0.086	-0.046	8.503	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.869	0.904	6.979	0.431	0.431	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.058	-0.011	8.841	0.107	0.107	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.896	0.951	9.222	0.482	0.482	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.831	-0.919	3.162	-4.395	-1.304	0.257	-1.786	-1.563	-0.014
132	A	135	PRO	0	0.030	0.011	5.754	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.006	0.007	2.372	-1.159	0.250	1.143	-0.796	-1.756	-0.004
134	A	137	MET	0	-0.054	-0.003	2.622	-3.690	-1.473	1.362	-1.468	-2.111	-0.014
135	A	138	PRO	0	0.014	0.010	2.896	0.012	0.496	0.199	0.045	-0.728	0.001
136	A	139	VAL	0	0.025	0.013	5.269	0.073	0.088	-0.001	-0.002	-0.012	0.000
137	A	140	TRP	0	-0.009	0.003	8.988	-0.098	-0.098	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.077	0.041	11.731	0.040	0.040	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.818	-0.901	15.115	-0.189	-0.189	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.052	-0.043	17.656	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.015	-0.022	12.097	0.009	0.009	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.041	0.030	14.104	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.005	-0.013	15.025	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.954	0.980	17.205	0.196	0.196	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.023	-0.004	10.900	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.021	0.021	15.131	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.806	-0.891	17.376	-0.186	-0.186	0.000	0.000	0.000	0.000
148	A	151	CYS	0	-0.180	-0.070	16.168	0.024	0.024	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.064	0.030	14.603	0.005	0.005	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.004	-0.036	17.610	0.013	0.013	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.885	0.945	20.017	0.242	0.242	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.005	0.005	17.241	0.014	0.014	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.010	-0.001	19.893	0.015	0.015	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.024	-0.010	22.822	0.016	0.016	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.792	-0.888	22.878	-0.204	-0.204	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.043	-0.014	23.265	0.012	0.012	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.016	0.017	25.960	0.010	0.010	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.055	-0.034	23.292	0.012	0.012	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.019	0.017	23.552	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.005	0.001	27.519	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.728	-0.842	29.350	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.071	-0.034	30.026	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.792	0.857	30.112	0.121	0.121	0.000	0.000	0.000	0.000
164	A	167	THR	0	0.007	0.003	30.921	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.008	0.004	24.854	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.882	0.939	27.911	0.100	0.100	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.001	0.010	24.609	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.873	0.929	28.823	0.119	0.119	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.061	0.026	29.044	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	173	VAL	0	-0.010	0.000	26.868	0.008	0.008	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.933	0.987	29.131	0.094	0.094	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.039	0.018	25.666	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.034	-0.032	29.123	0.011	0.011	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.002	-0.014	30.329	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.846	-0.935	31.628	-0.099	-0.099	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.042	0.026	25.634	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.042	-0.037	25.352	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	181	SER	0	-0.053	-0.045	27.604	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	TYR	0	0.055	0.035	22.721	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.002	-0.008	21.490	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.927	0.961	23.803	0.103	0.103	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.880	-0.909	26.036	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.039	-0.014	22.667	0.007	0.007	0.000	0.000	0.000	0.000
184	A	187	ASN	0	-0.032	-0.010	21.924	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.774	-0.858	18.486	-0.249	-0.249	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.022	-0.037	18.750	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	190	TYR	0	-0.035	-0.029	12.705	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.075	0.020	17.033	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.028	-0.006	18.641	0.011	0.011	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.845	0.912	18.270	0.213	0.213	0.000	0.000	0.000	0.000
191	A	194	CYS	0	-0.033	0.001	16.735	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.004	0.012	19.536	0.004	0.004	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.022	-0.021	21.873	0.020	0.020	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.015	-0.005	21.310	0.006	0.006	0.000	0.000	0.000	0.000
195	A	198	SER	0	0.000	0.007	24.743	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)