FMO DATABASE

FMODB ID: KK7Y3

Calculation Name: 5HYC-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 5HYC

Chain ID: B

ChEMBL ID:

UniProt ID: G4NCW2

Base Structure: X-ray

Registration Date: 2025-07-11

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	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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-932300.935084
FMO2-HF: Nuclear repulsion	884712.37715
FMO2-HF: Total energy	-47588.557934
FMO2-MP2: Total energy	-47725.309048

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:ALA)

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

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.
-11.282	-6.966	1.277	-2.145	-3.449	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.167 / 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].
4	B	4	GLN	0	-0.049	0.111	3.429	-0.349	0.317	0.034	-0.208	-0.493	0.000
5	B	5	GLY	0	0.024	-0.064	3.800	-1.786	0.713	-0.024	-1.454	-1.022	0.005
6	B	6	PRO	0	-0.062	-0.036	7.178	0.482	0.482	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.099	0.022	9.852	-0.083	-0.083	0.000	0.000	0.000	0.000
8	B	7	SER	0	-0.062	0.047	11.379	0.024	0.024	0.000	0.000	0.000	0.000
9	B	8	PRO	0	-0.069	-0.108	11.946	0.047	0.047	0.000	0.000	0.000	0.000
10	B	9	ILE	0	0.086	-0.007	15.247	0.030	0.030	0.000	0.000	0.000	0.000
11	B	9	ILE	0	-0.076	0.136	17.221	0.007	0.007	0.000	0.000	0.000	0.000
12	B	10	PRO	0	0.010	-0.081	15.432	0.009	0.009	0.000	0.000	0.000	0.000
13	B	11	THR	0	0.140	0.040	14.619	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	11	THR	0	-0.025	0.085	12.494	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	12	ASN	0	0.109	-0.059	15.680	0.020	0.020	0.000	0.000	0.000	0.000
16	B	12	ASN	0	-0.108	0.067	18.449	0.022	0.022	0.000	0.000	0.000	0.000
17	B	13	ARG	0	0.093	-0.089	19.064	0.020	0.020	0.000	0.000	0.000	0.000
18	B	13	ARG	1	0.750	0.986	19.912	0.067	0.067	0.000	0.000	0.000	0.000
19	B	14	LEU	0	0.044	-0.116	17.424	0.000	0.000	0.000	0.000	0.000	0.000
20	B	14	LEU	0	-0.031	0.109	14.801	0.004	0.004	0.000	0.000	0.000	0.000
21	B	15	LYS	0	0.145	-0.077	18.790	0.001	0.001	0.000	0.000	0.000	0.000
22	B	15	LYS	1	0.832	1.052	18.676	-0.187	-0.187	0.000	0.000	0.000	0.000
23	B	16	GLN	0	0.036	-0.117	20.012	0.017	0.017	0.000	0.000	0.000	0.000
24	B	16	GLN	0	-0.081	0.087	23.311	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	17	ILE	0	0.132	-0.045	22.270	0.006	0.006	0.000	0.000	0.000	0.000
26	B	17	ILE	0	-0.120	0.071	21.084	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	18	ALA	0	0.086	-0.088	21.248	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	18	ALA	0	-0.077	0.089	20.485	0.004	0.004	0.000	0.000	0.000	0.000
29	B	19	ALA	0	0.082	-0.092	22.615	0.003	0.003	0.000	0.000	0.000	0.000
30	B	19	ALA	0	-0.071	0.091	24.114	0.002	0.002	0.000	0.000	0.000	0.000
31	B	20	ASP	0	0.025	-0.129	25.009	0.010	0.010	0.000	0.000	0.000	0.000
32	B	20	ASP	-1	-0.998	-0.843	26.976	0.009	0.009	0.000	0.000	0.000	0.000
33	B	21	ALA	0	0.177	-0.066	26.111	0.000	0.000	0.000	0.000	0.000	0.000
34	B	21	ALA	0	-0.093	0.078	25.266	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	22	CYS	0	0.047	-0.123	26.462	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	22	CYS	0	-0.175	0.067	24.664	0.007	0.007	0.000	0.000	0.000	0.000
37	B	23	ASN	0	0.076	-0.071	27.630	0.002	0.002	0.000	0.000	0.000	0.000
38	B	23	ASN	0	-0.083	0.072	29.110	0.008	0.008	0.000	0.000	0.000	0.000
39	B	24	ASP	0	0.127	-0.078	30.513	0.005	0.005	0.000	0.000	0.000	0.000
40	B	24	ASP	-1	-1.019	-0.840	30.810	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	25	ALA	0	0.095	-0.089	30.809	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	25	ALA	0	-0.115	0.082	30.023	0.000	0.000	0.000	0.000	0.000	0.000
43	B	26	ILE	0	-0.068	-0.144	31.375	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	26	ILE	0	-0.053	0.095	29.163	0.002	0.002	0.000	0.000	0.000	0.000
45	B	27	GLY	0	0.054	-0.099	32.654	0.008	0.008	0.000	0.000	0.000	0.000
46	B	28	SER	0	0.034	0.007	33.984	0.006	0.006	0.000	0.000	0.000	0.000
47	B	28	SER	0	-0.059	0.054	37.905	0.000	0.000	0.000	0.000	0.000	0.000
48	B	29	ALA	0	0.044	-0.084	35.913	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	29	ALA	0	-0.075	0.091	35.020	0.000	0.000	0.000	0.000	0.000	0.000
50	B	30	GLU	0	0.118	-0.096	36.844	0.005	0.005	0.000	0.000	0.000	0.000
51	B	30	GLU	-1	-1.030	-0.868	40.461	0.050	0.050	0.000	0.000	0.000	0.000
52	B	31	PHE	0	0.087	-0.045	36.386	0.005	0.005	0.000	0.000	0.000	0.000
53	B	31	PHE	0	-0.130	0.053	37.795	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	32	TYR	0	0.160	-0.102	34.184	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	32	TYR	0	-0.113	0.081	30.491	0.003	0.003	0.000	0.000	0.000	0.000
56	B	33	ASP	0	0.111	-0.106	34.980	0.001	0.001	0.000	0.000	0.000	0.000
57	B	33	ASP	-1	-0.951	-0.794	37.102	0.036	0.036	0.000	0.000	0.000	0.000
58	B	34	HIS	0	0.144	-0.080	34.422	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	34	HIS	0	-0.034	0.120	32.013	0.006	0.006	0.000	0.000	0.000	0.000
60	B	35	ALA	0	0.081	-0.094	35.024	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	35	ALA	0	-0.082	0.108	39.108	0.000	0.000	0.000	0.000	0.000	0.000
62	B	36	LYS	0	0.032	-0.123	35.925	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	36	LYS	1	0.832	1.038	36.051	-0.030	-0.030	0.000	0.000	0.000	0.000
64	B	37	THR	0	0.050	-0.110	31.668	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	37	THR	0	-0.066	0.084	30.580	0.000	0.000	0.000	0.000	0.000	0.000
66	B	38	GLU	0	0.080	-0.097	30.583	0.001	0.001	0.000	0.000	0.000	0.000
67	B	38	GLU	-1	-0.993	-0.838	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	39	GLN	0	0.082	-0.097	31.142	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	39	GLN	0	-0.088	0.098	34.845	0.000	0.000	0.000	0.000	0.000	0.000
70	B	40	TRP	0	0.061	-0.105	31.410	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	40	TRP	0	-0.077	0.095	30.702	0.003	0.003	0.000	0.000	0.000	0.000
72	B	41	ASN	0	0.170	-0.076	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	41	ASN	0	-0.134	0.079	25.259	0.005	0.005	0.000	0.000	0.000	0.000
74	B	42	HIS	0	0.102	-0.059	27.150	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	42	HIS	0	-0.103	0.081	30.866	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	43	GLN	0	0.074	-0.120	28.858	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	43	GLN	0	-0.066	0.119	30.883	0.002	0.002	0.000	0.000	0.000	0.000
78	B	44	ILE	0	0.099	-0.089	26.423	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	44	ILE	0	-0.081	0.106	24.264	0.001	0.001	0.000	0.000	0.000	0.000
80	B	45	ILE	0	0.085	-0.109	23.772	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	45	ILE	0	-0.104	0.101	22.984	0.000	0.000	0.000	0.000	0.000	0.000
82	B	46	ASN	0	0.080	-0.083	24.441	-0.020	-0.020	0.000	0.000	0.000	0.000
83	B	46	ASN	0	-0.104	0.074	28.049	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	47	THR	0	0.005	-0.102	26.886	-0.020	-0.020	0.000	0.000	0.000	0.000
85	B	47	THR	0	-0.005	0.090	27.162	0.001	0.001	0.000	0.000	0.000	0.000
86	B	48	ILE	0	0.126	-0.077	22.613	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	48	ILE	0	-0.109	0.101	20.517	0.001	0.001	0.000	0.000	0.000	0.000
88	B	49	LEU	0	0.105	-0.093	22.028	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	49	LEU	0	-0.093	0.103	21.101	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	50	LYS	0	0.096	-0.105	23.077	-0.027	-0.027	0.000	0.000	0.000	0.000
91	B	50	LYS	1	0.827	1.060	27.471	0.119	0.119	0.000	0.000	0.000	0.000
92	B	51	ALA	0	0.061	-0.131	24.825	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	51	ALA	0	-0.017	0.127	24.062	0.004	0.004	0.000	0.000	0.000	0.000
94	B	52	VAL	0	0.021	-0.121	20.178	0.000	0.000	0.000	0.000	0.000	0.000
95	B	52	VAL	0	-0.059	0.108	18.985	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	53	ILE	0	0.126	-0.047	21.218	-0.039	-0.039	0.000	0.000	0.000	0.000
97	B	53	ILE	0	-0.083	0.092	22.474	0.000	0.000	0.000	0.000	0.000	0.000
98	B	54	ALA	0	0.084	-0.075	23.082	-0.023	-0.023	0.000	0.000	0.000	0.000
99	B	54	ALA	0	-0.138	0.061	26.111	0.006	0.006	0.000	0.000	0.000	0.000
100	B	55	GLU	0	0.013	-0.104	23.210	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	55	GLU	-1	-0.857	-0.762	22.538	-0.107	-0.107	0.000	0.000	0.000	0.000
102	B	56	SER	0	0.080	-0.094	19.849	0.002	0.002	0.000	0.000	0.000	0.000
103	B	56	SER	0	-0.079	0.047	19.123	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	57	GLN	0	0.018	-0.113	20.887	-0.044	-0.044	0.000	0.000	0.000	0.000
105	B	57	GLN	0	-0.106	0.090	21.618	-0.026	-0.026	0.000	0.000	0.000	0.000
106	B	58	PRO	0	0.003	-0.120	22.914	0.025	0.025	0.000	0.000	0.000	0.000
107	B	59	SER	0	0.043	0.064	25.970	0.000	0.000	0.000	0.000	0.000	0.000
108	B	59	SER	0	-0.049	0.063	27.165	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	60	ASP	0	0.060	-0.093	29.118	0.015	0.015	0.000	0.000	0.000	0.000
110	B	60	ASP	-1	-0.827	-0.791	32.165	-0.154	-0.154	0.000	0.000	0.000	0.000
111	B	61	SER	0	-0.079	-0.132	30.982	-0.015	-0.015	0.000	0.000	0.000	0.000
112	B	61	SER	0	-0.024	0.061	34.935	0.005	0.005	0.000	0.000	0.000	0.000
113	B	62	THR	0	-0.048	-0.068	30.942	0.000	0.000	0.000	0.000	0.000	0.000
114	B	62	THR	0	-0.098	0.034	28.889	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	63	THR	0	0.076	-0.091	26.973	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	63	THR	0	-0.029	0.068	25.343	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	64	PRO	0	-0.050	-0.106	25.339	0.009	0.009	0.000	0.000	0.000	0.000
118	B	65	PRO	0	0.034	0.010	23.089	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	66	GLN	0	0.071	0.033	20.004	0.001	0.001	0.000	0.000	0.000	0.000
120	B	66	GLN	0	-0.104	0.079	18.560	0.033	0.033	0.000	0.000	0.000	0.000
121	B	67	PHE	0	0.028	-0.115	17.172	-0.090	-0.090	0.000	0.000	0.000	0.000
122	B	67	PHE	0	-0.025	0.106	13.533	0.000	0.000	0.000	0.000	0.000	0.000
123	B	68	LYS	0	0.142	-0.083	16.830	0.073	0.073	0.000	0.000	0.000	0.000
124	B	68	LYS	1	0.835	1.058	16.789	0.473	0.473	0.000	0.000	0.000	0.000
125	B	69	PHE	0	0.054	-0.098	16.147	-0.081	-0.081	0.000	0.000	0.000	0.000
126	B	69	PHE	0	-0.060	0.107	16.235	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	70	ALA	0	0.119	-0.090	16.337	0.027	0.027	0.000	0.000	0.000	0.000
128	B	70	ALA	0	-0.106	0.100	15.972	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	71	VAL	0	0.061	-0.117	16.637	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	71	VAL	0	-0.083	0.115	18.816	0.000	0.000	0.000	0.000	0.000	0.000
131	B	72	ASN	0	0.102	-0.071	18.110	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	72	ASN	0	-0.128	0.062	17.620	0.024	0.024	0.000	0.000	0.000	0.000
133	B	73	SER	0	0.082	-0.083	19.395	0.019	0.019	0.000	0.000	0.000	0.000
134	B	73	SER	0	-0.024	0.076	22.595	0.002	0.002	0.000	0.000	0.000	0.000
135	B	74	THR	0	-0.016	-0.098	21.997	-0.018	-0.018	0.000	0.000	0.000	0.000
136	B	74	THR	0	-0.035	0.083	21.187	0.005	0.005	0.000	0.000	0.000	0.000
137	B	75	ILE	0	0.089	-0.087	23.425	0.019	0.019	0.000	0.000	0.000	0.000
138	B	75	ILE	0	-0.048	0.117	26.900	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	76	VAL	0	0.069	-0.125	26.271	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	76	VAL	0	-0.096	0.104	24.199	0.003	0.003	0.000	0.000	0.000	0.000
141	B	77	GLN	0	0.155	-0.070	27.443	0.004	0.004	0.000	0.000	0.000	0.000
142	B	77	GLN	0	-0.115	0.080	31.765	-0.008	-0.008	0.000	0.000	0.000	0.000
143	B	78	HIS	0	0.039	-0.149	30.145	0.013	0.013	0.000	0.000	0.000	0.000
144	B	78	HIS	0	-0.124	0.095	28.937	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	79	LEU	0	0.021	-0.116	31.336	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	79	LEU	0	-0.099	0.082	30.123	0.003	0.003	0.000	0.000	0.000	0.000
147	B	80	VAL	0	0.092	-0.083	33.071	0.002	0.002	0.000	0.000	0.000	0.000
148	B	80	VAL	0	-0.080	0.111	36.997	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	81	PRO	0	0.024	-0.088	36.145	0.008	0.008	0.000	0.000	0.000	0.000
150	B	82	SER	0	-0.080	-0.070	37.186	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	82	SER	0	0.053	0.061	37.419	0.003	0.003	0.000	0.000	0.000	0.000
152	B	112	ARG	0	0.127	0.067	23.966	0.005	0.005	0.000	0.000	0.000	0.000
153	B	112	ARG	1	0.836	1.000	25.343	-0.213	-0.213	0.000	0.000	0.000	0.000
154	B	113	GLY	0	0.043	-0.101	25.198	0.011	0.011	0.000	0.000	0.000	0.000
155	B	114	MET	0	0.047	-0.014	23.377	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	114	MET	0	-0.063	0.128	21.308	-0.012	-0.012	0.000	0.000	0.000	0.000
157	B	115	HIS	0	0.093	-0.092	19.412	0.001	0.001	0.000	0.000	0.000	0.000
158	B	115	HIS	0	-0.075	0.101	14.913	-0.036	-0.036	0.000	0.000	0.000	0.000
159	B	116	SER	0	0.059	-0.066	17.052	-0.020	-0.020	0.000	0.000	0.000	0.000
160	B	116	SER	0	-0.043	0.065	17.048	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	117	ALA	0	0.034	-0.107	13.003	0.032	0.032	0.000	0.000	0.000	0.000
162	B	117	ALA	0	-0.065	0.103	12.034	0.029	0.029	0.000	0.000	0.000	0.000
163	B	118	THR	0	-0.071	-0.103	10.995	-0.057	-0.057	0.000	0.000	0.000	0.000
164	B	118	THR	0	0.013	0.045	10.329	0.002	0.002	0.000	0.000	0.000	0.000
165	B	119	GLY	0	0.040	-0.077	7.689	0.239	0.239	0.000	0.000	0.000	0.000
166	B	120	ALA	0	0.035	-0.024	6.732	0.022	0.022	0.000	0.000	0.000	0.000
167	B	120	ALA	0	-0.039	0.109	6.754	-0.036	-0.036	0.000	0.000	0.000	0.000
168	B	121	PHE	0	0.106	-0.073	6.520	-0.146	-0.146	0.000	0.000	0.000	0.000
169	B	121	PHE	0	-0.131	0.081	8.739	0.013	0.013	0.000	0.000	0.000	0.000
170	B	122	TRP	0	0.088	-0.064	7.041	0.369	0.369	0.000	0.000	0.000	0.000
171	B	122	TRP	0	-0.090	0.056	3.928	1.254	1.361	-0.001	-0.030	-0.076	0.000
172	B	123	ASN	0	0.187	-0.043	7.680	-0.203	-0.203	0.000	0.000	0.000	0.000
173	B	123	ASN	0	-0.185	0.043	9.494	-0.206	-0.206	0.000	0.000	0.000	0.000
174	B	124	ASP	0	0.123	-0.107	4.126	1.364	1.393	-0.001	0.003	-0.030	0.000
175	B	124	ASP	-1	-0.911	-0.822	2.389	-12.401	-11.405	1.271	-0.448	-1.819	-0.023
176	B	125	LYS	0	0.071	-0.059	4.676	-0.848	-0.829	-0.002	-0.008	-0.009	0.000
177	B	125	LYS	1	0.797	1.030	7.448	1.804	1.804	0.000	0.000	0.000	0.000
178	B	126	THR	0	-0.047	-0.132	7.178	0.432	0.432	0.000	0.000	0.000	0.000
179	B	126	THR	0	-0.067	0.015	11.078	0.004	0.004	0.000	0.000	0.000	0.000
180	B	127	ASP	0	0.077	-0.085	8.475	0.381	0.381	0.000	0.000	0.000	0.000
181	B	127	ASP	-1	-0.834	-0.766	8.396	-1.503	-1.503	0.000	0.000	0.000	0.000
182	B	128	GLY	0	0.046	-0.086	6.970	-0.793	-0.793	0.000	0.000	0.000	0.000
183	B	129	MET	0	0.081	0.002	8.067	0.113	0.113	0.000	0.000	0.000	0.000
184	B	129	MET	0	-0.101	0.092	7.540	0.077	0.077	0.000	0.000	0.000	0.000
185	B	130	TRP	0	0.111	-0.084	9.458	0.141	0.141	0.000	0.000	0.000	0.000
186	B	130	TRP	0	-0.095	0.109	12.044	-0.021	-0.021	0.000	0.000	0.000	0.000
187	B	131	THR	0	-0.004	-0.077	12.134	-0.081	-0.081	0.000	0.000	0.000	0.000
188	B	131	THR	0	-0.036	0.051	12.412	0.022	0.022	0.000	0.000	0.000	0.000
189	B	132	TYR	0	0.052	-0.107	14.439	0.042	0.042	0.000	0.000	0.000	0.000
190	B	132	TYR	0	-0.096	0.067	17.711	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	133	LYS	0	0.110	-0.085	17.855	-0.026	-0.026	0.000	0.000	0.000	0.000
192	B	133	LYS	1	0.659	0.961	19.753	-0.242	-0.242	0.000	0.000	0.000	0.000
193	B	134	HIS	0	0.062	-0.097	20.751	0.010	0.010	0.000	0.000	0.000	0.000
194	B	134	HIS	0	-0.074	0.110	24.145	0.004	0.004	0.000	0.000	0.000	0.000
195	B	135	GLU	0	0.132	-0.106	24.245	-0.012	-0.012	0.000	0.000	0.000	0.000
196	B	135	GLU	-1	-0.987	-0.814	24.367	0.254	0.254	0.000	0.000	0.000	0.000
197	B	136	GLY	0	-0.014	-0.102	26.066	-0.010	-0.010	0.000	0.000	0.000	0.000
198	B	137	ASP	0	0.065	0.009	29.782	0.015	0.015	0.000	0.000	0.000	0.000
199	B	137	ASP	-1	-0.875	-0.813	32.687	0.099	0.099	0.000	0.000	0.000	0.000
200	B	138	GLU	0	0.133	-0.101	32.422	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	138	GLU	-1	-1.048	-0.877	35.374	0.114	0.114	0.000	0.000	0.000	0.000
202	B	139	SER	0	-0.029	-0.119	35.054	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	139	SER	0	-0.090	0.034	36.641	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	140	LYS	0	0.132	-0.073	33.512	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	140	LYS	1	0.697	1.007	31.889	-0.066	-0.066	0.000	0.000	0.000	0.000
206	B	141	GLY	0	0.029	-0.094	33.850	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	142	MET	0	0.056	-0.013	30.295	0.001	0.001	0.000	0.000	0.000	0.000
208	B	142	MET	0	-0.118	0.089	30.008	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	143	ASP	0	0.097	-0.077	25.959	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	143	ASP	-1	-0.853	-0.777	24.919	0.193	0.193	0.000	0.000	0.000	0.000
211	B	144	VAL	0	0.014	-0.111	24.607	-0.006	-0.006	0.000	0.000	0.000	0.000
212	B	144	VAL	0	-0.036	0.110	23.533	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	145	VAL	0	0.076	-0.107	20.495	0.014	0.014	0.000	0.000	0.000	0.000
214	B	145	VAL	0	-0.091	0.099	18.441	0.006	0.006	0.000	0.000	0.000	0.000
215	B	146	VAL	0	0.103	-0.098	19.192	-0.016	-0.016	0.000	0.000	0.000	0.000
216	B	146	VAL	0	-0.097	0.102	18.669	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	147	MET	0	0.150	-0.106	15.280	0.051	0.051	0.000	0.000	0.000	0.000
218	B	147	MET	0	-0.121	0.120	13.220	0.022	0.022	0.000	0.000	0.000	0.000
219	B	148	LEU	0	0.083	-0.103	14.533	-0.021	-0.021	0.000	0.000	0.000	0.000
220	B	148	LEU	0	-0.128	0.096	14.756	0.005	0.005	0.000	0.000	0.000	0.000
221	B	149	ILE	0	0.098	-0.093	12.028	0.016	0.016	0.000	0.000	0.000	0.000
222	B	149	ILE	0	-0.102	0.091	10.990	0.004	0.004	0.000	0.000	0.000	0.000
223	B	150	TRP	0	0.095	-0.088	11.776	0.083	0.083	0.000	0.000	0.000	0.000
224	B	150	TRP	0	-0.095	0.106	9.138	0.143	0.143	0.000	0.000	0.000	0.000
225	B	151	ILE	0	0.080	-0.109	11.541	-0.217	-0.217	0.000	0.000	0.000	0.000
226	B	151	ILE	0	-0.142	0.079	11.141	0.021	0.021	0.000	0.000	0.000	0.000
227	B	152	ALA	0	0.177	-0.057	12.929	0.176	0.176	0.000	0.000	0.000	0.000
228	B	152	ALA	0	-0.076	0.105	13.426	-0.024	-0.024	0.000	0.000	0.000	0.000
229	B	153	VAL	0	-0.124	-0.165	14.775	-0.007	-0.007	0.000	0.000	0.000	0.000
230	B	153	VAL	0	0.024	0.015	17.023	0.000	0.000	0.000	0.000	0.000	0.000

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