FMO DATABASE

FMODB ID: 5RZ7Z

Calculation Name: 5HYC-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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

Total energy (hartree)

FMO2-HF: Electronic energy	-932832.105031
FMO2-HF: Nuclear repulsion	885245.869652
FMO2-HF: Total energy	-47586.235379
FMO2-MP2: Total energy	-47723.014105

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(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.
-6.14	-3.151	0.001	-0.96	-2.029	0

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 : 0.173 / q_NPA : 0.021

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	-0.078	0.113	3.577	-0.161	0.483	0.012	-0.215	-0.440	0.000
5	B	5	GLY	0	0.039	-0.063	3.800	-1.430	0.704	-0.022	-1.238	-0.874	0.003
6	B	6	PRO	0	-0.063	-0.035	7.178	0.522	0.522	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.072	0.019	9.829	-0.083	-0.083	0.000	0.000	0.000	0.000
8	B	7	SER	0	-0.130	-0.018	11.536	0.039	0.039	0.000	0.000	0.000	0.000
9	B	8	PRO	0	-0.033	-0.102	11.935	0.040	0.040	0.000	0.000	0.000	0.000
10	B	9	ILE	0	0.105	0.005	15.227	0.028	0.028	0.000	0.000	0.000	0.000
11	B	9	ILE	0	-0.066	0.135	17.227	0.008	0.008	0.000	0.000	0.000	0.000
12	B	10	PRO	0	0.040	-0.030	15.424	0.010	0.010	0.000	0.000	0.000	0.000
13	B	11	THR	0	0.151	0.043	14.600	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	11	THR	0	-0.026	0.083	12.489	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	12	ASN	0	0.126	-0.076	15.677	0.022	0.022	0.000	0.000	0.000	0.000
16	B	12	ASN	0	-0.112	0.079	18.480	0.023	0.023	0.000	0.000	0.000	0.000
17	B	13	ARG	0	0.078	-0.114	19.042	0.020	0.020	0.000	0.000	0.000	0.000
18	B	13	ARG	1	0.775	1.039	19.752	0.057	0.057	0.000	0.000	0.000	0.000
19	B	14	LEU	0	0.031	-0.120	17.425	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	14	LEU	0	-0.034	0.118	14.798	0.005	0.005	0.000	0.000	0.000	0.000
21	B	15	LYS	0	0.161	-0.088	18.785	0.003	0.003	0.000	0.000	0.000	0.000
22	B	15	LYS	1	0.843	1.067	18.725	-0.230	-0.230	0.000	0.000	0.000	0.000
23	B	16	GLN	0	0.043	-0.110	20.020	0.018	0.018	0.000	0.000	0.000	0.000
24	B	16	GLN	0	-0.106	0.099	23.339	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	17	ILE	0	0.156	-0.073	22.271	0.004	0.004	0.000	0.000	0.000	0.000
26	B	17	ILE	0	-0.115	0.085	20.909	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	18	ALA	0	0.060	-0.088	21.274	-0.012	-0.012	0.000	0.000	0.000	0.000
28	B	18	ALA	0	-0.075	0.086	20.499	0.006	0.006	0.000	0.000	0.000	0.000
29	B	19	ALA	0	0.088	-0.115	22.630	0.004	0.004	0.000	0.000	0.000	0.000
30	B	19	ALA	0	-0.087	0.111	24.153	0.002	0.002	0.000	0.000	0.000	0.000
31	B	20	ASP	0	0.037	-0.142	25.023	0.010	0.010	0.000	0.000	0.000	0.000
32	B	20	ASP	-1	-1.006	-0.839	26.850	0.020	0.020	0.000	0.000	0.000	0.000
33	B	21	ALA	0	0.175	-0.063	26.131	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	21	ALA	0	-0.098	0.088	25.322	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	22	CYS	0	0.000	-0.131	26.474	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	22	CYS	0	-0.157	0.079	24.613	0.009	0.009	0.000	0.000	0.000	0.000
37	B	23	ASN	0	0.117	-0.055	27.676	0.002	0.002	0.000	0.000	0.000	0.000
38	B	23	ASN	0	-0.085	0.072	29.352	0.007	0.007	0.000	0.000	0.000	0.000
39	B	24	ASP	0	0.137	-0.105	30.534	0.004	0.004	0.000	0.000	0.000	0.000
40	B	24	ASP	-1	-1.012	-0.827	30.798	0.006	0.006	0.000	0.000	0.000	0.000
41	B	25	ALA	0	0.073	-0.095	30.894	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	25	ALA	0	-0.110	0.092	30.144	0.000	0.000	0.000	0.000	0.000	0.000
43	B	26	ILE	0	-0.081	-0.145	31.468	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	26	ILE	0	-0.033	0.096	29.579	0.002	0.002	0.000	0.000	0.000	0.000
45	B	27	GLY	0	0.033	-0.099	32.767	0.009	0.009	0.000	0.000	0.000	0.000
46	B	28	SER	0	0.028	0.014	34.004	0.005	0.005	0.000	0.000	0.000	0.000
47	B	28	SER	0	-0.066	0.051	38.307	0.000	0.000	0.000	0.000	0.000	0.000
48	B	29	ALA	0	0.063	-0.097	36.059	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	29	ALA	0	-0.081	0.098	35.192	0.000	0.000	0.000	0.000	0.000	0.000
50	B	30	GLU	0	0.109	-0.112	36.989	0.006	0.006	0.000	0.000	0.000	0.000
51	B	30	GLU	-1	-1.036	-0.865	40.612	0.062	0.062	0.000	0.000	0.000	0.000
52	B	31	PHE	0	0.090	-0.051	36.534	0.005	0.005	0.000	0.000	0.000	0.000
53	B	31	PHE	0	-0.126	0.062	37.850	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	32	TYR	0	0.146	-0.089	34.249	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	32	TYR	0	-0.114	0.076	30.611	0.003	0.003	0.000	0.000	0.000	0.000
56	B	33	ASP	0	0.114	-0.131	35.120	0.001	0.001	0.000	0.000	0.000	0.000
57	B	33	ASP	-1	-1.007	-0.820	37.223	0.050	0.050	0.000	0.000	0.000	0.000
58	B	34	HIS	0	0.143	-0.091	34.526	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	34	HIS	0	-0.035	0.120	32.065	0.005	0.005	0.000	0.000	0.000	0.000
60	B	35	ALA	0	0.112	-0.125	35.106	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	35	ALA	0	-0.101	0.142	39.145	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	36	LYS	0	0.017	-0.125	36.002	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	36	LYS	1	0.910	1.093	36.091	-0.040	-0.040	0.000	0.000	0.000	0.000
64	B	37	THR	0	0.051	-0.099	31.744	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	37	THR	0	-0.065	0.088	30.654	0.000	0.000	0.000	0.000	0.000	0.000
66	B	38	GLU	0	0.091	-0.098	30.649	0.002	0.002	0.000	0.000	0.000	0.000
67	B	38	GLU	-1	-1.000	-0.837	31.386	0.009	0.009	0.000	0.000	0.000	0.000
68	B	39	GLN	0	0.075	-0.110	31.179	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	39	GLN	0	-0.087	0.107	34.832	0.000	0.000	0.000	0.000	0.000	0.000
70	B	40	TRP	0	0.092	-0.122	31.477	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	40	TRP	0	-0.070	0.109	30.727	0.003	0.003	0.000	0.000	0.000	0.000
72	B	41	ASN	0	0.148	-0.083	27.449	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	41	ASN	0	-0.092	0.102	26.006	0.005	0.005	0.000	0.000	0.000	0.000
74	B	42	HIS	0	0.096	-0.070	27.184	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	42	HIS	0	-0.116	0.083	30.897	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	43	GLN	0	0.070	-0.133	28.871	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	43	GLN	0	-0.071	0.121	30.888	0.000	0.000	0.000	0.000	0.000	0.000
78	B	44	ILE	0	0.091	-0.092	26.474	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	44	ILE	0	-0.090	0.101	24.332	0.001	0.001	0.000	0.000	0.000	0.000
80	B	45	ILE	0	0.070	-0.117	23.792	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	45	ILE	0	-0.085	0.102	22.997	0.000	0.000	0.000	0.000	0.000	0.000
82	B	46	ASN	0	0.084	-0.081	24.440	-0.020	-0.020	0.000	0.000	0.000	0.000
83	B	46	ASN	0	-0.097	0.080	28.053	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	47	THR	0	-0.015	-0.107	26.871	-0.021	-0.021	0.000	0.000	0.000	0.000
85	B	47	THR	0	0.020	0.100	26.964	0.000	0.000	0.000	0.000	0.000	0.000
86	B	48	ILE	0	0.101	-0.087	22.643	-0.013	-0.013	0.000	0.000	0.000	0.000
87	B	48	ILE	0	-0.090	0.108	20.547	0.001	0.001	0.000	0.000	0.000	0.000
88	B	49	LEU	0	0.110	-0.109	21.995	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	49	LEU	0	-0.097	0.111	20.906	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	50	LYS	0	0.099	-0.104	23.050	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	50	LYS	1	0.835	1.078	27.497	0.103	0.103	0.000	0.000	0.000	0.000
92	B	51	ALA	0	0.083	-0.145	24.823	-0.019	-0.019	0.000	0.000	0.000	0.000
93	B	51	ALA	0	-0.025	0.136	24.073	0.005	0.005	0.000	0.000	0.000	0.000
94	B	52	VAL	0	0.013	-0.125	20.205	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	52	VAL	0	-0.062	0.104	19.326	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	53	ILE	0	0.100	-0.095	21.217	-0.042	-0.042	0.000	0.000	0.000	0.000
97	B	53	ILE	0	-0.089	0.102	22.669	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	54	ALA	0	0.096	-0.089	23.082	-0.028	-0.028	0.000	0.000	0.000	0.000
99	B	54	ALA	0	-0.121	0.087	26.073	0.006	0.006	0.000	0.000	0.000	0.000
100	B	55	GLU	0	0.004	-0.135	23.126	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	55	GLU	-1	-0.880	-0.776	22.410	-0.105	-0.105	0.000	0.000	0.000	0.000
102	B	56	SER	0	0.036	-0.078	19.875	0.001	0.001	0.000	0.000	0.000	0.000
103	B	56	SER	0	-0.038	0.074	18.982	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	57	GLN	0	0.041	-0.107	20.885	-0.045	-0.045	0.000	0.000	0.000	0.000
105	B	57	GLN	0	-0.135	0.075	21.631	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	58	PRO	0	0.012	-0.113	22.897	0.027	0.027	0.000	0.000	0.000	0.000
107	B	59	SER	0	0.052	0.064	25.970	0.001	0.001	0.000	0.000	0.000	0.000
108	B	59	SER	0	-0.052	0.064	27.012	0.000	0.000	0.000	0.000	0.000	0.000
109	B	60	ASP	0	0.053	-0.092	29.024	0.017	0.017	0.000	0.000	0.000	0.000
110	B	60	ASP	-1	-0.830	-0.793	31.994	-0.160	-0.160	0.000	0.000	0.000	0.000
111	B	61	SER	0	-0.072	-0.133	31.005	-0.014	-0.014	0.000	0.000	0.000	0.000
112	B	61	SER	0	-0.022	0.060	34.936	0.005	0.005	0.000	0.000	0.000	0.000
113	B	62	THR	0	-0.051	-0.067	30.761	0.000	0.000	0.000	0.000	0.000	0.000
114	B	62	THR	0	-0.104	0.034	28.719	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	63	THR	0	0.006	-0.084	26.938	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	63	THR	0	-0.002	0.050	25.333	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	64	PRO	0	-0.020	-0.103	25.360	0.010	0.010	0.000	0.000	0.000	0.000
118	B	65	PRO	0	0.061	0.029	23.152	-0.016	-0.016	0.000	0.000	0.000	0.000
119	B	66	GLN	0	0.046	-0.007	19.887	0.000	0.000	0.000	0.000	0.000	0.000
120	B	66	GLN	0	-0.088	0.093	18.914	0.026	0.026	0.000	0.000	0.000	0.000
121	B	67	PHE	0	0.035	-0.118	17.174	-0.094	-0.094	0.000	0.000	0.000	0.000
122	B	67	PHE	0	-0.022	0.119	13.440	0.000	0.000	0.000	0.000	0.000	0.000
123	B	68	LYS	0	0.139	-0.084	16.654	0.075	0.075	0.000	0.000	0.000	0.000
124	B	68	LYS	1	0.842	1.073	16.707	0.453	0.453	0.000	0.000	0.000	0.000
125	B	69	PHE	0	0.062	-0.108	16.017	-0.082	-0.082	0.000	0.000	0.000	0.000
126	B	69	PHE	0	-0.070	0.113	16.309	0.000	0.000	0.000	0.000	0.000	0.000
127	B	70	ALA	0	0.112	-0.097	16.275	0.023	0.023	0.000	0.000	0.000	0.000
128	B	70	ALA	0	-0.100	0.105	15.921	0.000	0.000	0.000	0.000	0.000	0.000
129	B	71	VAL	0	0.051	-0.127	16.609	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	71	VAL	0	-0.063	0.127	18.936	0.000	0.000	0.000	0.000	0.000	0.000
131	B	72	ASN	0	0.097	-0.089	18.143	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	72	ASN	0	-0.121	0.076	17.678	0.030	0.030	0.000	0.000	0.000	0.000
133	B	73	SER	0	0.064	-0.083	19.457	0.023	0.023	0.000	0.000	0.000	0.000
134	B	73	SER	0	-0.024	0.082	22.694	0.002	0.002	0.000	0.000	0.000	0.000
135	B	74	THR	0	-0.030	-0.123	22.065	-0.020	-0.020	0.000	0.000	0.000	0.000
136	B	74	THR	0	-0.019	0.089	21.173	0.005	0.005	0.000	0.000	0.000	0.000
137	B	75	ILE	0	0.084	-0.100	23.524	0.021	0.021	0.000	0.000	0.000	0.000
138	B	75	ILE	0	-0.053	0.133	26.876	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	76	VAL	0	0.050	-0.119	26.410	-0.012	-0.012	0.000	0.000	0.000	0.000
140	B	76	VAL	0	-0.093	0.100	24.396	0.004	0.004	0.000	0.000	0.000	0.000
141	B	77	GLN	0	0.151	-0.071	27.588	0.004	0.004	0.000	0.000	0.000	0.000
142	B	77	GLN	0	-0.139	0.071	31.874	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	78	HIS	0	0.056	-0.153	30.315	0.015	0.015	0.000	0.000	0.000	0.000
144	B	78	HIS	0	-0.114	0.102	29.133	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	79	LEU	0	0.021	-0.127	31.590	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	79	LEU	0	-0.107	0.087	30.611	0.004	0.004	0.000	0.000	0.000	0.000
147	B	80	VAL	0	0.071	-0.079	33.265	0.002	0.002	0.000	0.000	0.000	0.000
148	B	80	VAL	0	-0.060	0.107	37.280	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	81	PRO	0	0.034	-0.082	36.356	0.009	0.009	0.000	0.000	0.000	0.000
150	B	82	SER	0	-0.102	-0.075	37.404	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	82	SER	0	0.072	0.066	38.039	0.002	0.002	0.000	0.000	0.000	0.000
152	B	112	ARG	0	0.113	0.021	24.492	0.007	0.007	0.000	0.000	0.000	0.000
153	B	112	ARG	1	0.829	1.003	24.941	-0.247	-0.247	0.000	0.000	0.000	0.000
154	B	113	GLY	0	0.050	-0.069	25.419	0.013	0.013	0.000	0.000	0.000	0.000
155	B	114	MET	0	0.062	-0.031	23.565	-0.013	-0.013	0.000	0.000	0.000	0.000
156	B	114	MET	0	-0.061	0.148	21.620	-0.013	-0.013	0.000	0.000	0.000	0.000
157	B	115	HIS	0	0.087	-0.091	19.575	0.001	0.001	0.000	0.000	0.000	0.000
158	B	115	HIS	0	-0.071	0.102	15.102	-0.047	-0.047	0.000	0.000	0.000	0.000
159	B	116	SER	0	0.066	-0.067	17.214	-0.024	-0.024	0.000	0.000	0.000	0.000
160	B	116	SER	0	-0.044	0.070	17.199	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	117	ALA	0	0.047	-0.128	13.173	0.036	0.036	0.000	0.000	0.000	0.000
162	B	117	ALA	0	-0.085	0.125	12.161	0.032	0.032	0.000	0.000	0.000	0.000
163	B	118	THR	0	-0.063	-0.119	11.098	-0.072	-0.072	0.000	0.000	0.000	0.000
164	B	118	THR	0	0.015	0.075	10.011	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	119	GLY	0	0.026	-0.081	7.747	0.296	0.296	0.000	0.000	0.000	0.000
166	B	120	ALA	0	0.090	-0.075	6.712	-0.016	-0.016	0.000	0.000	0.000	0.000
167	B	120	ALA	0	-0.066	0.164	6.687	-0.041	-0.041	0.000	0.000	0.000	0.000
168	B	121	PHE	0	0.063	-0.089	6.394	-0.113	-0.113	0.000	0.000	0.000	0.000
169	B	121	PHE	0	-0.112	0.086	8.721	0.017	0.017	0.000	0.000	0.000	0.000
170	B	122	TRP	0	0.062	-0.077	6.983	0.366	0.366	0.000	0.000	0.000	0.000
171	B	122	TRP	0	-0.076	0.066	3.827	1.414	1.545	-0.001	-0.035	-0.094	0.000
172	B	123	ASN	0	0.150	-0.043	7.901	-0.198	-0.198	0.000	0.000	0.000	0.000
173	B	123	ASN	0	-0.156	0.052	8.845	-0.324	-0.324	0.000	0.000	0.000	0.000
174	B	124	ASP	0	0.125	-0.117	4.035	1.440	1.450	-0.001	0.023	-0.032	0.000
175	B	124	ASP	-1	-0.940	-0.822	3.024	-7.775	-7.720	0.015	0.515	-0.586	-0.003
176	B	125	LYS	0	0.080	-0.065	4.586	-1.052	-1.037	-0.002	-0.010	-0.003	0.000
177	B	125	LYS	1	0.810	1.033	7.445	1.842	1.842	0.000	0.000	0.000	0.000
178	B	126	THR	0	-0.032	-0.116	7.090	0.453	0.453	0.000	0.000	0.000	0.000
179	B	126	THR	0	-0.072	0.019	10.922	0.015	0.015	0.000	0.000	0.000	0.000
180	B	127	ASP	0	0.073	-0.117	8.484	0.403	0.403	0.000	0.000	0.000	0.000
181	B	127	ASP	-1	-0.794	-0.748	8.084	-1.546	-1.546	0.000	0.000	0.000	0.000
182	B	128	GLY	0	0.018	-0.088	6.970	-0.843	-0.843	0.000	0.000	0.000	0.000
183	B	129	MET	0	0.060	-0.018	8.074	0.111	0.111	0.000	0.000	0.000	0.000
184	B	129	MET	0	-0.075	0.111	7.430	0.101	0.101	0.000	0.000	0.000	0.000
185	B	130	TRP	0	0.087	-0.093	9.476	0.158	0.158	0.000	0.000	0.000	0.000
186	B	130	TRP	0	-0.083	0.116	12.136	-0.022	-0.022	0.000	0.000	0.000	0.000
187	B	131	THR	0	0.004	-0.083	12.153	-0.088	-0.088	0.000	0.000	0.000	0.000
188	B	131	THR	0	-0.035	0.053	12.249	0.020	0.020	0.000	0.000	0.000	0.000
189	B	132	TYR	0	0.044	-0.110	14.574	0.043	0.043	0.000	0.000	0.000	0.000
190	B	132	TYR	0	-0.088	0.092	17.762	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	133	LYS	0	0.126	-0.087	17.878	-0.025	-0.025	0.000	0.000	0.000	0.000
192	B	133	LYS	1	0.824	1.067	19.967	-0.319	-0.319	0.000	0.000	0.000	0.000
193	B	134	HIS	0	0.085	-0.092	20.800	0.009	0.009	0.000	0.000	0.000	0.000
194	B	134	HIS	0	-0.084	0.099	24.211	0.007	0.007	0.000	0.000	0.000	0.000
195	B	135	GLU	0	0.128	-0.129	24.269	-0.012	-0.012	0.000	0.000	0.000	0.000
196	B	135	GLU	-1	-1.075	-0.857	24.514	0.283	0.283	0.000	0.000	0.000	0.000
197	B	136	GLY	0	-0.033	-0.101	26.092	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	137	ASP	0	0.100	0.004	29.828	0.016	0.016	0.000	0.000	0.000	0.000
199	B	137	ASP	-1	-0.918	-0.839	32.648	0.116	0.116	0.000	0.000	0.000	0.000
200	B	138	GLU	0	0.136	-0.123	32.448	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	138	GLU	-1	-1.053	-0.858	35.434	0.127	0.127	0.000	0.000	0.000	0.000
202	B	139	SER	0	-0.046	-0.120	35.164	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	139	SER	0	-0.062	0.066	36.521	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	140	LYS	0	0.153	-0.064	33.621	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	140	LYS	1	0.664	1.013	31.777	-0.085	-0.085	0.000	0.000	0.000	0.000
206	B	141	GLY	0	0.042	-0.092	34.049	-0.006	-0.006	0.000	0.000	0.000	0.000
207	B	142	MET	0	0.060	-0.017	30.469	0.001	0.001	0.000	0.000	0.000	0.000
208	B	142	MET	0	-0.126	0.088	30.241	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	143	ASP	0	0.096	-0.081	26.142	-0.008	-0.008	0.000	0.000	0.000	0.000
210	B	143	ASP	-1	-0.921	-0.800	25.182	0.213	0.213	0.000	0.000	0.000	0.000
211	B	144	VAL	0	0.015	-0.121	24.748	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	144	VAL	0	-0.018	0.110	23.523	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	145	VAL	0	0.047	-0.104	20.630	0.015	0.015	0.000	0.000	0.000	0.000
214	B	145	VAL	0	-0.086	0.091	18.707	0.007	0.007	0.000	0.000	0.000	0.000
215	B	146	VAL	0	0.096	-0.102	19.294	-0.017	-0.017	0.000	0.000	0.000	0.000
216	B	146	VAL	0	-0.083	0.114	18.703	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	147	MET	0	0.152	-0.131	15.302	0.057	0.057	0.000	0.000	0.000	0.000
218	B	147	MET	0	-0.122	0.132	13.228	0.027	0.027	0.000	0.000	0.000	0.000
219	B	148	LEU	0	0.091	-0.111	14.581	-0.026	-0.026	0.000	0.000	0.000	0.000
220	B	148	LEU	0	-0.141	0.107	14.502	0.002	0.002	0.000	0.000	0.000	0.000
221	B	149	ILE	0	0.093	-0.108	11.982	0.029	0.029	0.000	0.000	0.000	0.000
222	B	149	ILE	0	-0.099	0.105	11.183	0.006	0.006	0.000	0.000	0.000	0.000
223	B	150	TRP	0	0.089	-0.091	11.699	0.082	0.082	0.000	0.000	0.000	0.000
224	B	150	TRP	0	-0.089	0.103	9.158	0.177	0.177	0.000	0.000	0.000	0.000
225	B	151	ILE	0	0.087	-0.102	11.408	-0.219	-0.219	0.000	0.000	0.000	0.000
226	B	151	ILE	0	-0.134	0.088	10.928	0.025	0.025	0.000	0.000	0.000	0.000
227	B	152	ALA	0	0.174	-0.077	12.896	0.179	0.179	0.000	0.000	0.000	0.000
228	B	152	ALA	0	-0.078	0.117	13.432	-0.026	-0.026	0.000	0.000	0.000	0.000
229	B	153	VAL	0	-0.143	-0.163	14.775	0.002	0.002	0.000	0.000	0.000	0.000
230	B	153	VAL	0	0.022	0.013	17.110	-0.001	-0.001	0.000	0.000	0.000	0.000

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