FMO DATABASE

FMODB ID: 37GRL

Calculation Name: 1F3U-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F3U

Chain ID: B

ChEMBL ID:

UniProt ID: P35269

Base Structure: X-ray

Registration Date: 2025-07-08

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1090414.959031
FMO2-HF: Nuclear repulsion	1033576.07736
FMO2-HF: Total energy	-56838.881671
FMO2-MP2: Total energy	-57005.918191

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:5:GLY)

Summations of interaction energy for fragment #1(B:5:GLY)

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.
1.058	1.798	-0.006	-0.388	-0.346	0.001

Interaction energy analysis for fragmet #1(B:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.012

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	7	SER	0	0.093	0.017	3.842	0.314	1.054	-0.006	-0.388	-0.346	0.001
4	B	7	SER	0	-0.024	0.075	6.913	0.092	0.092	0.000	0.000	0.000	0.000
5	B	8	SER	0	0.067	-0.059	6.186	0.387	0.387	0.000	0.000	0.000	0.000
6	B	8	SER	0	-0.066	0.058	9.669	0.070	0.070	0.000	0.000	0.000	0.000
7	B	9	GLN	0	-0.029	-0.108	8.064	-0.133	-0.133	0.000	0.000	0.000	0.000
8	B	9	GLN	0	-0.049	0.112	5.440	0.367	0.367	0.000	0.000	0.000	0.000
9	B	10	ASN	0	0.158	-0.071	9.232	-0.031	-0.031	0.000	0.000	0.000	0.000
10	B	10	ASN	0	-0.140	0.067	13.705	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.027	-0.130	12.166	0.073	0.073	0.000	0.000	0.000	0.000
12	B	11	VAL	0	-0.024	0.133	10.154	0.019	0.019	0.000	0.000	0.000	0.000
13	B	12	THR	0	0.004	-0.085	12.999	-0.083	-0.083	0.000	0.000	0.000	0.000
14	B	12	THR	0	-0.007	0.069	16.352	-0.024	-0.024	0.000	0.000	0.000	0.000
15	B	13	GLU	0	0.036	-0.133	15.723	0.064	0.064	0.000	0.000	0.000	0.000
16	B	13	GLU	-1	-0.993	-0.818	13.531	0.572	0.572	0.000	0.000	0.000	0.000
17	B	14	TYR	0	0.022	-0.144	17.224	-0.043	-0.043	0.000	0.000	0.000	0.000
18	B	14	TYR	0	-0.058	0.109	19.118	0.008	0.008	0.000	0.000	0.000	0.000
19	B	15	VAL	0	0.155	-0.072	20.586	0.027	0.027	0.000	0.000	0.000	0.000
20	B	15	VAL	0	-0.049	0.123	22.862	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	16	VAL	0	0.028	-0.130	22.849	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	16	VAL	0	-0.046	0.117	21.631	0.000	0.000	0.000	0.000	0.000	0.000
23	B	17	ARG	0	-0.005	-0.107	24.324	0.000	0.000	0.000	0.000	0.000	0.000
24	B	17	ARG	1	0.752	0.977	28.043	-0.145	-0.145	0.000	0.000	0.000	0.000
25	B	18	VAL	0	0.087	-0.111	27.925	0.004	0.004	0.000	0.000	0.000	0.000
26	B	18	VAL	0	-0.092	0.121	27.239	0.000	0.000	0.000	0.000	0.000	0.000
27	B	19	PRO	0	-0.039	-0.118	29.872	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	20	LYS	0	0.080	0.010	33.541	0.002	0.002	0.000	0.000	0.000	0.000
29	B	20	LYS	1	0.932	1.084	32.914	-0.117	-0.117	0.000	0.000	0.000	0.000
30	B	21	ASN	0	0.099	-0.102	36.295	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	21	ASN	0	-0.137	0.085	36.102	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	22	THR	0	0.065	-0.091	37.752	0.003	0.003	0.000	0.000	0.000	0.000
33	B	22	THR	0	-0.024	0.097	37.251	0.001	0.001	0.000	0.000	0.000	0.000
34	B	23	THR	0	0.002	-0.070	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	23	THR	0	-0.001	0.079	43.173	0.001	0.001	0.000	0.000	0.000	0.000
36	B	24	LYS	0	0.008	-0.139	40.351	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	24	LYS	1	0.940	1.115	39.399	-0.086	-0.086	0.000	0.000	0.000	0.000
38	B	25	LYS	0	0.076	-0.079	39.338	0.005	0.005	0.000	0.000	0.000	0.000
39	B	25	LYS	1	0.915	1.080	40.245	-0.083	-0.083	0.000	0.000	0.000	0.000
40	B	26	TYR	0	0.076	-0.104	35.847	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	26	TYR	0	-0.026	0.138	34.907	0.001	0.001	0.000	0.000	0.000	0.000
42	B	27	ASN	0	0.030	-0.060	37.001	0.003	0.003	0.000	0.000	0.000	0.000
43	B	27	ASN	0	-0.032	0.048	39.379	0.000	0.000	0.000	0.000	0.000	0.000
44	B	28	ILE	0	0.088	-0.093	35.351	0.001	0.001	0.000	0.000	0.000	0.000
45	B	28	ILE	0	-0.036	0.136	32.296	0.000	0.000	0.000	0.000	0.000	0.000
46	B	29	MET	0	0.113	-0.110	36.396	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	29	MET	0	-0.103	0.106	38.725	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	30	ALA	0	0.102	-0.119	36.655	0.002	0.002	0.000	0.000	0.000	0.000
49	B	30	ALA	0	-0.087	0.134	36.005	0.001	0.001	0.000	0.000	0.000	0.000
50	B	31	PHE	0	0.046	-0.115	37.125	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	31	PHE	0	-0.039	0.102	38.357	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	32	ASN	0	0.179	-0.052	37.100	0.006	0.006	0.000	0.000	0.000	0.000
53	B	32	ASN	0	-0.107	0.090	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	33	ALA	0	0.158	-0.097	36.324	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	33	ALA	0	-0.043	0.138	35.386	0.001	0.001	0.000	0.000	0.000	0.000
56	B	34	ALA	0	0.069	-0.115	37.466	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	34	ALA	0	-0.057	0.124	40.704	0.000	0.000	0.000	0.000	0.000	0.000
58	B	35	ASP	0	-0.018	-0.112	40.782	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	35	ASP	-1	-0.961	-0.862	42.119	0.061	0.061	0.000	0.000	0.000	0.000
60	B	36	LYS	0	0.068	-0.101	39.951	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	36	LYS	1	0.838	1.054	40.397	-0.055	-0.055	0.000	0.000	0.000	0.000
62	B	37	VAL	0	0.104	-0.111	40.165	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	37	VAL	0	-0.075	0.116	40.013	0.000	0.000	0.000	0.000	0.000	0.000
64	B	38	ASN	0	0.126	-0.076	39.462	0.005	0.005	0.000	0.000	0.000	0.000
65	B	38	ASN	0	-0.046	0.111	40.259	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	39	PHE	0	0.107	-0.104	39.931	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	39	PHE	0	-0.051	0.106	36.888	0.001	0.001	0.000	0.000	0.000	0.000
68	B	40	ALA	0	0.165	-0.056	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	40	ALA	0	-0.070	0.115	41.094	0.000	0.000	0.000	0.000	0.000	0.000
70	B	41	THR	0	-0.007	-0.085	42.634	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	41	THR	0	-0.115	0.025	44.470	0.000	0.000	0.000	0.000	0.000	0.000
72	B	42	TRP	0	0.035	-0.089	44.795	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	42	TRP	0	-0.107	0.067	43.057	0.002	0.002	0.000	0.000	0.000	0.000
74	B	43	ASN	0	0.207	-0.027	46.275	0.002	0.002	0.000	0.000	0.000	0.000
75	B	43	ASN	0	-0.134	0.057	48.966	0.001	0.001	0.000	0.000	0.000	0.000
76	B	44	GLN	0	0.085	-0.093	49.008	0.000	0.000	0.000	0.000	0.000	0.000
77	B	44	GLN	0	-0.099	0.089	51.373	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	45	ALA	0	0.080	-0.121	47.727	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	45	ALA	0	-0.045	0.126	47.118	0.001	0.001	0.000	0.000	0.000	0.000
80	B	46	ARG	0	-0.005	-0.105	49.199	0.001	0.001	0.000	0.000	0.000	0.000
81	B	46	ARG	1	0.796	1.020	52.170	-0.046	-0.046	0.000	0.000	0.000	0.000
82	B	47	LEU	0	0.145	-0.088	47.504	0.000	0.000	0.000	0.000	0.000	0.000
83	B	47	LEU	0	-0.086	0.112	44.711	0.000	0.000	0.000	0.000	0.000	0.000
84	B	48	GLU	0	0.021	-0.121	48.970	0.001	0.001	0.000	0.000	0.000	0.000
85	B	48	GLU	-1	-0.839	-0.768	52.132	0.046	0.046	0.000	0.000	0.000	0.000
86	B	49	ARG	0	0.080	-0.124	50.879	0.001	0.001	0.000	0.000	0.000	0.000
87	B	49	ARG	1	0.841	1.078	46.270	-0.063	-0.063	0.000	0.000	0.000	0.000
88	B	50	ASP	0	0.159	-0.087	51.760	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	50	ASP	-1	-0.964	-0.809	52.830	0.046	0.046	0.000	0.000	0.000	0.000
90	B	51	LEU	0	0.036	-0.112	53.960	0.001	0.001	0.000	0.000	0.000	0.000
91	B	51	LEU	0	-0.075	0.095	54.598	0.000	0.000	0.000	0.000	0.000	0.000
92	B	52	SER	0	0.024	-0.099	56.795	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	52	SER	0	-0.053	0.063	57.390	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	53	ASN	0	0.116	-0.075	57.299	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	53	ASN	0	-0.090	0.068	54.810	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	54	LYS	0	0.089	-0.070	58.606	0.000	0.000	0.000	0.000	0.000	0.000
97	B	54	LYS	1	0.770	1.042	59.286	-0.040	-0.040	0.000	0.000	0.000	0.000
98	B	55	LYS	0	0.002	-0.094	60.263	0.000	0.000	0.000	0.000	0.000	0.000
99	B	55	LYS	1	0.874	1.048	63.755	-0.033	-0.033	0.000	0.000	0.000	0.000
100	B	56	ILE	0	0.159	-0.093	61.822	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	56	ILE	0	-0.107	0.101	59.693	0.000	0.000	0.000	0.000	0.000	0.000
102	B	57	TYR	0	0.082	-0.081	62.520	0.001	0.001	0.000	0.000	0.000	0.000
103	B	57	TYR	0	-0.071	0.100	66.419	0.000	0.000	0.000	0.000	0.000	0.000
104	B	58	GLN	0	0.068	-0.099	62.171	0.000	0.000	0.000	0.000	0.000	0.000
105	B	58	GLN	0	-0.091	0.082	59.195	0.000	0.000	0.000	0.000	0.000	0.000
106	B	59	GLU	0	0.133	-0.100	63.628	0.000	0.000	0.000	0.000	0.000	0.000
107	B	59	GLU	-1	-1.046	-0.856	65.881	0.028	0.028	0.000	0.000	0.000	0.000
108	B	60	GLU	0	0.031	-0.145	64.185	0.001	0.001	0.000	0.000	0.000	0.000
109	B	60	GLU	-1	-1.004	-0.840	62.634	0.035	0.035	0.000	0.000	0.000	0.000
110	B	61	GLU	0	0.113	-0.114	65.050	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	61	GLU	-1	-0.967	-0.838	65.755	0.029	0.029	0.000	0.000	0.000	0.000
112	B	62	MET	0	-0.091	-0.110	66.520	0.001	0.001	0.000	0.000	0.000	0.000
113	B	62	MET	0	0.004	0.007	70.219	0.000	0.000	0.000	0.000	0.000	0.000
114	B	73	ARG	0	0.174	-0.001	79.024	0.000	0.000	0.000	0.000	0.000	0.000
115	B	73	ARG	1	0.843	1.066	73.322	-0.023	-0.023	0.000	0.000	0.000	0.000
116	B	74	LYS	0	0.042	-0.094	78.431	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	74	LYS	1	0.877	1.077	78.501	-0.020	-0.020	0.000	0.000	0.000	0.000
118	B	75	LEU	0	0.087	-0.111	77.696	0.001	0.001	0.000	0.000	0.000	0.000
119	B	75	LEU	0	-0.016	0.166	78.445	0.000	0.000	0.000	0.000	0.000	0.000
120	B	76	ARG	0	0.102	-0.068	73.453	0.000	0.000	0.000	0.000	0.000	0.000
121	B	76	ARG	1	0.925	1.061	67.706	-0.026	-0.026	0.000	0.000	0.000	0.000
122	B	77	GLU	0	0.004	-0.138	74.163	0.001	0.001	0.000	0.000	0.000	0.000
123	B	77	GLU	-1	-0.955	-0.820	73.574	0.022	0.022	0.000	0.000	0.000	0.000
124	B	78	GLU	0	0.081	-0.152	75.525	0.000	0.000	0.000	0.000	0.000	0.000
125	B	78	GLU	-1	-0.942	-0.810	79.105	0.019	0.019	0.000	0.000	0.000	0.000
126	B	79	ALA	0	-0.019	-0.143	75.496	0.000	0.000	0.000	0.000	0.000	0.000
127	B	79	ALA	0	-0.108	0.099	74.724	0.000	0.000	0.000	0.000	0.000	0.000
128	B	80	ARG	0	0.050	-0.129	72.944	0.001	0.001	0.000	0.000	0.000	0.000
129	B	80	ARG	1	0.903	1.090	71.433	-0.023	-0.023	0.000	0.000	0.000	0.000
130	B	81	ARG	0	0.127	-0.077	72.309	0.001	0.001	0.000	0.000	0.000	0.000
131	B	81	ARG	1	0.851	1.072	74.869	-0.021	-0.021	0.000	0.000	0.000	0.000
132	B	82	LYS	0	0.023	-0.138	70.547	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	82	LYS	1	0.899	1.111	66.941	-0.027	-0.027	0.000	0.000	0.000	0.000
134	B	83	LYS	0	0.021	-0.116	71.746	0.000	0.000	0.000	0.000	0.000	0.000
135	B	83	LYS	1	0.856	1.048	72.941	-0.023	-0.023	0.000	0.000	0.000	0.000
136	B	84	TYR	0	0.054	-0.114	69.669	0.001	0.001	0.000	0.000	0.000	0.000
137	B	84	TYR	0	-0.008	0.128	66.222	0.000	0.000	0.000	0.000	0.000	0.000
138	B	85	GLY	0	0.031	-0.073	68.976	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	86	ILE	0	0.085	-0.014	67.160	0.001	0.001	0.000	0.000	0.000	0.000
140	B	86	ILE	0	-0.071	0.115	67.749	0.000	0.000	0.000	0.000	0.000	0.000
141	B	87	VAL	0	0.050	-0.117	64.294	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	87	VAL	0	-0.043	0.128	62.823	0.000	0.000	0.000	0.000	0.000	0.000
143	B	88	LEU	0	0.110	-0.115	63.475	0.000	0.000	0.000	0.000	0.000	0.000
144	B	88	LEU	0	-0.131	0.112	63.208	0.000	0.000	0.000	0.000	0.000	0.000
145	B	89	LYS	0	0.073	-0.117	59.131	0.000	0.000	0.000	0.000	0.000	0.000
146	B	89	LYS	1	0.835	1.056	58.198	-0.040	-0.040	0.000	0.000	0.000	0.000
147	B	90	GLU	0	0.112	-0.088	57.895	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	90	GLU	-1	-0.960	-0.813	56.614	0.042	0.042	0.000	0.000	0.000	0.000
149	B	91	PHE	0	0.059	-0.099	56.558	0.002	0.002	0.000	0.000	0.000	0.000
150	B	91	PHE	0	-0.063	0.070	55.855	0.000	0.000	0.000	0.000	0.000	0.000
151	B	92	ARG	0	0.147	-0.076	52.636	0.000	0.000	0.000	0.000	0.000	0.000
152	B	92	ARG	1	0.880	1.089	48.015	-0.059	-0.059	0.000	0.000	0.000	0.000
153	B	93	PRO	0	-0.041	-0.135	52.148	0.001	0.001	0.000	0.000	0.000	0.000
154	B	94	GLU	0	0.101	-0.006	48.612	0.000	0.000	0.000	0.000	0.000	0.000
155	B	94	GLU	-1	-0.990	-0.865	47.520	0.063	0.063	0.000	0.000	0.000	0.000
156	B	95	ASP	0	0.025	-0.101	47.554	0.003	0.003	0.000	0.000	0.000	0.000
157	B	95	ASP	-1	-0.948	-0.837	47.073	0.066	0.066	0.000	0.000	0.000	0.000
158	B	96	GLN	0	0.007	-0.129	48.848	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	96	GLN	0	-0.035	0.142	51.515	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	97	PRO	0	-0.020	-0.107	48.171	0.002	0.002	0.000	0.000	0.000	0.000
161	B	98	TRP	0	0.075	-0.020	47.060	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	98	TRP	0	-0.050	0.108	44.695	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	99	LEU	0	0.127	-0.089	48.424	0.001	0.001	0.000	0.000	0.000	0.000
164	B	99	LEU	0	-0.115	0.111	50.987	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	100	LEU	0	0.139	-0.118	47.022	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	100	LEU	0	-0.145	0.109	44.327	0.001	0.001	0.000	0.000	0.000	0.000
167	B	101	ARG	0	0.004	-0.110	48.492	0.000	0.000	0.000	0.000	0.000	0.000
168	B	101	ARG	1	0.784	1.013	52.392	-0.045	-0.045	0.000	0.000	0.000	0.000
169	B	102	VAL	0	0.138	-0.112	48.483	0.000	0.000	0.000	0.000	0.000	0.000
170	B	102	VAL	0	-0.073	0.122	46.482	0.000	0.000	0.000	0.000	0.000	0.000
171	B	103	ASN	0	-0.010	-0.103	49.713	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	103	ASN	0	-0.091	0.096	48.882	0.000	0.000	0.000	0.000	0.000	0.000
173	B	104	GLY	0	0.160	-0.052	52.032	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	105	LYS	0	-0.013	-0.065	54.996	0.002	0.002	0.000	0.000	0.000	0.000
175	B	105	LYS	1	0.942	1.110	57.859	-0.036	-0.036	0.000	0.000	0.000	0.000
176	B	106	SER	0	0.042	-0.079	56.920	0.000	0.000	0.000	0.000	0.000	0.000
177	B	106	SER	0	0.001	0.101	57.114	0.000	0.000	0.000	0.000	0.000	0.000
178	B	107	GLY	0	0.035	-0.053	52.614	0.000	0.000	0.000	0.000	0.000	0.000
179	B	108	ARG	0	0.057	-0.011	49.196	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	108	ARG	1	0.844	1.044	44.491	-0.054	-0.054	0.000	0.000	0.000	0.000
181	B	109	LYS	0	0.044	-0.104	50.340	0.001	0.001	0.000	0.000	0.000	0.000
182	B	109	LYS	1	0.810	1.048	52.079	-0.042	-0.042	0.000	0.000	0.000	0.000
183	B	110	PHE	0	0.029	-0.091	46.540	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	110	PHE	0	-0.029	0.082	44.617	0.001	0.001	0.000	0.000	0.000	0.000
185	B	111	LYS	0	0.140	-0.089	47.733	0.000	0.000	0.000	0.000	0.000	0.000
186	B	111	LYS	1	0.842	1.090	48.510	-0.050	-0.050	0.000	0.000	0.000	0.000
187	B	112	GLY	0	-0.045	-0.118	44.732	0.002	0.002	0.000	0.000	0.000	0.000
188	B	113	ILE	0	0.102	-0.027	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	113	ILE	0	-0.057	0.120	44.604	0.000	0.000	0.000	0.000	0.000	0.000
190	B	114	LYS	0	0.097	-0.095	42.161	0.004	0.004	0.000	0.000	0.000	0.000
191	B	114	LYS	1	0.795	1.053	41.669	-0.074	-0.074	0.000	0.000	0.000	0.000
192	B	115	LYS	0	0.102	-0.108	38.669	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	115	LYS	1	0.830	1.079	34.575	-0.110	-0.110	0.000	0.000	0.000	0.000
194	B	116	GLY	0	-0.022	-0.115	39.828	0.002	0.002	0.000	0.000	0.000	0.000
195	B	117	GLY	0	-0.022	0.009	37.350	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	118	VAL	0	-0.061	-0.081	36.251	0.008	0.008	0.000	0.000	0.000	0.000
197	B	118	VAL	0	-0.090	0.086	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	119	THR	0	0.020	-0.012	34.363	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	119	THR	0	-0.039	0.003	33.762	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	120	GLU	0	0.175	-0.002	32.369	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	120	GLU	-1	-0.947	-0.885	31.315	0.137	0.137	0.000	0.000	0.000	0.000
202	B	121	ASN	0	0.076	-0.053	30.042	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	121	ASN	0	-0.099	0.069	29.360	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	122	THR	0	0.000	-0.101	28.243	0.009	0.009	0.000	0.000	0.000	0.000
205	B	122	THR	0	0.002	0.077	26.559	0.005	0.005	0.000	0.000	0.000	0.000
206	B	123	SER	0	0.010	-0.080	28.855	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	123	SER	0	0.006	0.091	30.333	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	124	TYR	0	0.089	-0.098	28.740	0.014	0.014	0.000	0.000	0.000	0.000
209	B	124	TYR	0	-0.072	0.091	27.556	0.000	0.000	0.000	0.000	0.000	0.000
210	B	125	TYR	0	0.064	-0.113	28.274	-0.015	-0.015	0.000	0.000	0.000	0.000
211	B	125	TYR	0	-0.008	0.128	27.337	0.000	0.000	0.000	0.000	0.000	0.000
212	B	126	ILE	0	-0.003	-0.116	28.054	0.013	0.013	0.000	0.000	0.000	0.000
213	B	126	ILE	0	-0.061	0.099	30.129	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	127	PHE	0	0.087	-0.086	25.747	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	127	PHE	0	-0.052	0.099	22.885	0.002	0.002	0.000	0.000	0.000	0.000
216	B	128	THR	0	-0.043	-0.080	27.292	0.005	0.005	0.000	0.000	0.000	0.000
217	B	128	THR	0	-0.035	0.049	30.462	-0.007	-0.007	0.000	0.000	0.000	0.000
218	B	129	GLN	0	0.137	-0.076	27.693	0.004	0.004	0.000	0.000	0.000	0.000
219	B	129	GLN	0	-0.080	0.103	25.683	0.004	0.004	0.000	0.000	0.000	0.000
220	B	130	CYS	0	-0.022	-0.143	28.372	-0.011	-0.011	0.000	0.000	0.000	0.000
221	B	130	CYS	0	-0.081	0.118	29.847	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	131	PRO	0	0.030	-0.095	29.808	0.005	0.005	0.000	0.000	0.000	0.000
223	B	132	ASP	0	0.031	0.001	30.184	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	132	ASP	-1	-0.813	-0.785	29.525	0.143	0.143	0.000	0.000	0.000	0.000
225	B	133	GLY	0	-0.005	-0.091	26.446	0.003	0.003	0.000	0.000	0.000	0.000
226	B	134	ALA	0	0.091	0.003	25.048	0.023	0.023	0.000	0.000	0.000	0.000
227	B	134	ALA	0	-0.067	0.096	26.438	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	135	PHE	0	0.022	-0.119	25.005	-0.015	-0.015	0.000	0.000	0.000	0.000
229	B	135	PHE	0	-0.044	0.099	22.431	0.000	0.000	0.000	0.000	0.000	0.000
230	B	136	GLU	0	0.063	-0.105	26.131	0.006	0.006	0.000	0.000	0.000	0.000
231	B	136	GLU	-1	-0.907	-0.814	29.959	0.126	0.126	0.000	0.000	0.000	0.000
232	B	137	ALA	0	0.105	-0.110	27.625	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	137	ALA	0	-0.070	0.108	26.668	0.003	0.003	0.000	0.000	0.000	0.000
234	B	138	PHE	0	0.009	-0.135	28.760	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	138	PHE	0	-0.075	0.106	32.063	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	139	PRO	0	0.023	-0.073	31.528	0.006	0.006	0.000	0.000	0.000	0.000
237	B	140	VAL	0	0.105	-0.009	32.860	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	140	VAL	0	-0.096	0.094	31.847	0.000	0.000	0.000	0.000	0.000	0.000
239	B	141	HIS	0	0.057	-0.043	34.442	0.000	0.000	0.000	0.000	0.000	0.000
240	B	141	HIS	0	-0.151	0.024	38.964	0.001	0.001	0.000	0.000	0.000	0.000
241	B	142	ASN	0	0.072	-0.072	38.165	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	142	ASN	0	-0.127	0.039	40.663	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	143	TRP	0	0.178	-0.079	36.812	0.002	0.002	0.000	0.000	0.000	0.000
244	B	143	TRP	0	-0.072	0.108	31.022	0.000	0.000	0.000	0.000	0.000	0.000
245	B	144	TYR	0	0.026	-0.114	37.901	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	144	TYR	0	-0.060	0.093	40.753	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	145	ASN	0	0.131	-0.068	39.420	0.004	0.004	0.000	0.000	0.000	0.000
248	B	145	ASN	0	-0.098	0.081	38.447	0.002	0.002	0.000	0.000	0.000	0.000
249	B	146	PHE	0	0.071	-0.104	40.690	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	146	PHE	0	-0.073	0.115	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	147	THR	0	0.017	-0.066	42.399	0.002	0.002	0.000	0.000	0.000	0.000
252	B	147	THR	0	-0.005	0.079	43.001	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	148	PRO	0	0.002	-0.086	44.962	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	149	LEU	0	0.142	0.005	48.126	0.000	0.000	0.000	0.000	0.000	0.000
255	B	149	LEU	0	-0.077	0.112	51.636	0.000	0.000	0.000	0.000	0.000	0.000
256	B	150	ALA	0	0.111	-0.108	51.259	0.000	0.000	0.000	0.000	0.000	0.000
257	B	150	ALA	0	-0.068	0.120	51.867	0.000	0.000	0.000	0.000	0.000	0.000
258	B	151	ARG	0	-0.024	-0.110	49.059	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	151	ARG	1	0.884	1.059	46.506	-0.051	-0.051	0.000	0.000	0.000	0.000
260	B	152	HIS	0	0.045	-0.089	50.589	0.001	0.001	0.000	0.000	0.000	0.000
261	B	152	HIS	0	-0.125	0.051	47.415	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	153	ARG	0	-0.028	-0.096	52.175	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	153	ARG	1	1.033	1.016	52.781	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:GLY)