FMO DATABASE

FMODB ID: 52V2Z

Calculation Name: 1NRF-A-Xray372

Preferred Name: Regulatory protein BlaR1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NRF

Chain ID: A

ChEMBL ID: CHEMBL1744487

UniProt ID: P12287

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3354900.420584
FMO2-HF: Nuclear repulsion	3257922.53992
FMO2-HF: Total energy	-96977.880664
FMO2-MP2: Total energy	-97267.83035

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:352:PHE)

Summations of interaction energy for fragment #1(A:352:PHE)

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.
-22.438	-16.511	26.785	-9.06	-23.651	0.003

Interaction energy analysis for fragmet #1(A:352:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.040

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	354	PRO	0	0.011	0.027	3.796	-2.351	-1.059	-0.014	-0.479	-0.799	0.003
4	A	355	GLY	0	0.014	0.011	6.157	0.651	0.651	0.000	0.000	0.000	0.000
5	A	356	THR	0	-0.058	-0.046	3.883	-0.240	0.153	0.003	-0.090	-0.306	0.000
6	A	357	ASN	0	-0.012	-0.007	5.987	0.397	0.397	0.000	0.000	0.000	0.000
7	A	358	VAL	0	0.007	-0.006	2.628	-1.253	-1.829	6.130	-1.086	-4.468	0.007
8	A	359	GLU	-1	-0.940	-0.961	5.157	-0.151	-0.120	-0.001	-0.011	-0.018	0.000
9	A	360	TYR	0	-0.011	-0.020	3.625	-0.878	-0.255	0.014	-0.165	-0.472	-0.001
10	A	361	GLU	-1	-0.760	-0.847	8.060	-0.127	-0.127	0.000	0.000	0.000	0.000
11	A	362	ASP	-1	-0.830	-0.916	10.887	0.136	0.136	0.000	0.000	0.000	0.000
12	A	363	TYR	0	-0.021	-0.041	10.787	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	364	SER	0	0.038	0.011	15.232	0.017	0.017	0.000	0.000	0.000	0.000
14	A	365	THR	0	0.041	0.039	16.974	0.004	0.004	0.000	0.000	0.000	0.000
15	A	366	PHE	0	-0.064	-0.046	17.279	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	367	PHE	0	-0.031	-0.021	13.483	0.007	0.007	0.000	0.000	0.000	0.000
17	A	368	ASP	-1	-0.825	-0.928	18.911	0.120	0.120	0.000	0.000	0.000	0.000
18	A	369	LYS	1	0.856	0.942	21.889	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	370	PHE	0	-0.043	-0.026	21.970	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	371	SER	0	-0.015	-0.007	24.094	0.005	0.005	0.000	0.000	0.000	0.000
21	A	372	ALA	0	-0.041	-0.018	19.981	0.008	0.008	0.000	0.000	0.000	0.000
22	A	373	SER	0	-0.004	0.014	17.176	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	374	GLY	0	0.077	0.009	14.428	0.008	0.008	0.000	0.000	0.000	0.000
24	A	375	GLY	0	-0.019	-0.007	10.346	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	376	PHE	0	0.001	-0.005	9.408	0.008	0.008	0.000	0.000	0.000	0.000
26	A	377	VAL	0	0.022	0.004	4.405	-0.256	-0.133	-0.001	-0.006	-0.116	0.000
27	A	378	LEU	0	0.024	0.024	6.740	0.166	0.166	0.000	0.000	0.000	0.000
28	A	379	PHE	0	-0.018	-0.020	5.413	-0.299	-0.299	0.000	0.000	0.000	0.000
29	A	380	ASN	0	0.026	0.021	7.851	0.194	0.194	0.000	0.000	0.000	0.000
30	A	381	SER	0	0.065	0.007	9.932	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	382	ASN	0	-0.024	-0.014	11.374	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	383	ARG	1	0.869	0.932	11.689	0.318	0.318	0.000	0.000	0.000	0.000
33	A	384	LYS	1	0.974	1.000	8.263	0.684	0.684	0.000	0.000	0.000	0.000
34	A	385	LYS	1	0.875	0.938	7.076	0.220	0.220	0.000	0.000	0.000	0.000
35	A	386	TYR	0	-0.004	0.002	2.432	-6.772	-4.492	8.639	-3.385	-7.533	-0.029
36	A	387	THR	0	-0.009	0.005	4.822	0.234	0.281	-0.001	-0.004	-0.042	0.000
37	A	388	ILE	0	-0.047	-0.019	2.384	-0.767	-0.403	1.489	-0.304	-1.550	-0.003
38	A	389	TYR	0	0.019	0.021	6.514	0.103	0.103	0.000	0.000	0.000	0.000
39	A	390	ASN	0	0.039	0.009	8.816	0.120	0.120	0.000	0.000	0.000	0.000
40	A	391	ARG	1	1.000	1.006	1.940	-2.065	-3.411	4.304	-0.864	-2.094	-0.001
41	A	392	LYS	1	0.986	1.018	6.234	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	393	GLU	-1	-0.833	-0.903	9.119	0.520	0.520	0.000	0.000	0.000	0.000
43	A	394	SER	0	-0.021	-0.035	5.609	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	395	THR	0	-0.091	-0.078	4.342	0.223	0.464	0.000	-0.018	-0.223	0.000
45	A	396	SER	0	-0.069	-0.036	7.480	-0.148	-0.148	0.000	0.000	0.000	0.000
46	A	397	ARG	1	0.817	0.882	9.518	-0.719	-0.719	0.000	0.000	0.000	0.000
47	A	398	PHE	0	0.011	0.003	12.249	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	399	ALA	0	0.078	0.047	15.593	0.039	0.039	0.000	0.000	0.000	0.000
49	A	400	PRO	0	-0.016	0.025	15.846	0.010	0.010	0.000	0.000	0.000	0.000
50	A	401	ALA	0	0.087	0.065	17.246	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	402	SER	0	-0.013	-0.020	20.571	0.003	0.003	0.000	0.000	0.000	0.000
52	A	403	THR	0	-0.042	-0.028	16.604	0.006	0.006	0.000	0.000	0.000	0.000
53	A	404	TYR	0	0.071	0.015	17.363	0.020	0.020	0.000	0.000	0.000	0.000
54	A	405	LYS	1	0.849	0.933	18.971	-0.209	-0.209	0.000	0.000	0.000	0.000
55	A	406	VAL	0	0.038	0.022	18.047	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	407	PHE	0	0.015	-0.002	13.935	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	408	SER	0	-0.048	-0.012	19.566	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	409	ALA	0	0.029	-0.008	22.839	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	410	LEU	0	-0.012	0.001	19.271	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	411	LEU	0	0.011	0.022	22.698	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	412	ALA	0	0.023	-0.002	24.134	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	413	LEU	0	-0.050	-0.024	25.619	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	414	GLU	-1	-0.862	-0.934	23.687	0.069	0.069	0.000	0.000	0.000	0.000
64	A	415	SER	0	-0.058	-0.019	27.005	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	416	GLY	0	-0.065	-0.021	29.452	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	417	ILE	0	-0.076	-0.029	30.751	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	418	ILE	0	0.013	0.008	28.724	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	419	THR	0	-0.024	-0.019	31.682	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	420	LYS	1	0.976	0.985	31.326	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	421	ASN	0	-0.059	-0.043	32.539	0.000	0.000	0.000	0.000	0.000	0.000
71	A	422	ASP	-1	-0.892	-0.928	36.040	0.055	0.055	0.000	0.000	0.000	0.000
72	A	423	SER	0	0.043	0.015	32.582	0.004	0.004	0.000	0.000	0.000	0.000
73	A	424	HIS	0	0.002	0.035	34.623	0.006	0.006	0.000	0.000	0.000	0.000
74	A	425	MET	0	-0.029	-0.006	33.159	0.001	0.001	0.000	0.000	0.000	0.000
75	A	426	THR	0	0.038	0.007	37.730	0.002	0.002	0.000	0.000	0.000	0.000
76	A	427	TRP	0	-0.107	-0.023	39.071	0.004	0.004	0.000	0.000	0.000	0.000
77	A	428	ASP	-1	-0.918	-0.965	39.311	0.075	0.075	0.000	0.000	0.000	0.000
78	A	429	GLY	0	0.063	0.031	41.930	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	430	THR	0	-0.088	-0.045	39.269	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	431	GLN	0	0.031	0.024	40.699	0.002	0.002	0.000	0.000	0.000	0.000
81	A	432	TYR	0	0.011	-0.012	35.921	0.005	0.005	0.000	0.000	0.000	0.000
82	A	433	PRO	0	-0.024	-0.024	35.487	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	434	TYR	0	0.030	0.020	32.750	0.000	0.000	0.000	0.000	0.000	0.000
84	A	435	LYS	1	0.969	0.960	36.210	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	436	GLU	-1	-0.872	-0.934	33.059	0.091	0.091	0.000	0.000	0.000	0.000
86	A	437	TRP	0	-0.006	0.003	29.924	0.000	0.000	0.000	0.000	0.000	0.000
87	A	438	ASN	0	-0.046	-0.004	35.710	0.000	0.000	0.000	0.000	0.000	0.000
88	A	439	GLN	0	-0.006	-0.018	38.233	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	440	ASP	-1	-0.820	-0.913	38.441	0.064	0.064	0.000	0.000	0.000	0.000
90	A	441	GLN	0	-0.034	0.018	34.020	0.004	0.004	0.000	0.000	0.000	0.000
91	A	442	ASP	-1	-0.793	-0.900	34.161	0.070	0.070	0.000	0.000	0.000	0.000
92	A	443	LEU	0	-0.001	0.020	26.942	0.009	0.009	0.000	0.000	0.000	0.000
93	A	444	PHE	0	0.011	-0.024	29.337	0.011	0.011	0.000	0.000	0.000	0.000
94	A	445	SER	0	0.027	0.009	30.275	0.003	0.003	0.000	0.000	0.000	0.000
95	A	446	ALA	0	0.014	0.007	29.869	0.005	0.005	0.000	0.000	0.000	0.000
96	A	447	MET	0	-0.022	0.003	22.820	0.018	0.018	0.000	0.000	0.000	0.000
97	A	448	SER	0	-0.044	-0.018	26.634	0.010	0.010	0.000	0.000	0.000	0.000
98	A	449	SER	0	0.014	0.012	28.480	0.002	0.002	0.000	0.000	0.000	0.000
99	A	450	SER	0	-0.070	-0.045	25.998	0.014	0.014	0.000	0.000	0.000	0.000
100	A	451	THR	0	-0.019	-0.020	27.758	0.003	0.003	0.000	0.000	0.000	0.000
101	A	452	THR	0	-0.049	-0.034	28.332	0.007	0.007	0.000	0.000	0.000	0.000
102	A	453	TRP	0	-0.021	-0.018	29.471	0.006	0.006	0.000	0.000	0.000	0.000
103	A	454	TYR	0	0.008	-0.036	29.788	0.001	0.001	0.000	0.000	0.000	0.000
104	A	455	PHE	0	0.080	0.014	26.135	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	456	GLN	0	-0.005	-0.001	28.593	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	457	LYS	1	0.797	0.902	29.875	-0.086	-0.086	0.000	0.000	0.000	0.000
107	A	458	LEU	0	-0.002	0.011	28.083	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	459	ASP	-1	-0.776	-0.864	25.467	0.181	0.181	0.000	0.000	0.000	0.000
109	A	460	ARG	1	0.875	0.920	28.477	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	461	GLN	0	-0.017	0.007	31.700	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	462	ILE	0	0.013	0.017	26.798	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	463	GLY	0	0.043	0.022	30.108	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	464	GLU	-1	-0.810	-0.912	26.944	0.130	0.130	0.000	0.000	0.000	0.000
114	A	465	ASP	-1	-0.916	-0.942	26.375	0.098	0.098	0.000	0.000	0.000	0.000
115	A	466	HIS	0	0.002	-0.012	26.130	0.008	0.008	0.000	0.000	0.000	0.000
116	A	467	LEU	0	-0.058	-0.009	24.191	0.012	0.012	0.000	0.000	0.000	0.000
117	A	468	ARG	1	0.846	0.894	22.041	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	469	HIS	0	-0.027	-0.006	20.996	0.016	0.016	0.000	0.000	0.000	0.000
119	A	470	TYR	0	0.029	0.019	19.887	0.007	0.007	0.000	0.000	0.000	0.000
120	A	471	LEU	0	0.015	0.018	17.474	0.025	0.025	0.000	0.000	0.000	0.000
121	A	472	LYS	1	0.971	0.988	16.024	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	473	SER	0	-0.112	-0.052	16.283	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	474	ILE	0	-0.005	0.005	14.703	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	475	HIS	1	0.884	0.944	11.199	-0.276	-0.276	0.000	0.000	0.000	0.000
125	A	476	TYR	0	-0.023	-0.016	11.242	0.177	0.177	0.000	0.000	0.000	0.000
126	A	477	GLY	0	0.010	0.000	10.898	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	478	ASN	0	-0.096	-0.063	11.863	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	479	GLU	-1	-0.898	-0.955	14.012	0.208	0.208	0.000	0.000	0.000	0.000
129	A	480	ASP	-1	-0.923	-0.963	16.261	0.184	0.184	0.000	0.000	0.000	0.000
130	A	481	PHE	0	-0.014	-0.031	19.271	0.015	0.015	0.000	0.000	0.000	0.000
131	A	482	SER	0	-0.039	-0.054	22.539	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	483	VAL	0	0.018	-0.006	25.954	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	484	PRO	0	0.017	-0.007	27.155	0.012	0.012	0.000	0.000	0.000	0.000
134	A	485	ALA	0	-0.067	-0.031	27.625	0.005	0.005	0.000	0.000	0.000	0.000
135	A	486	ASP	-1	-0.821	-0.927	26.450	0.153	0.153	0.000	0.000	0.000	0.000
136	A	487	TYR	0	-0.012	0.006	21.228	0.022	0.022	0.000	0.000	0.000	0.000
137	A	488	TRP	0	0.011	0.008	20.566	0.029	0.029	0.000	0.000	0.000	0.000
138	A	489	LEU	0	-0.074	-0.074	21.230	0.020	0.020	0.000	0.000	0.000	0.000
139	A	490	ASP	-1	-0.750	-0.804	23.427	0.218	0.218	0.000	0.000	0.000	0.000
140	A	491	GLY	0	-0.038	-0.011	20.566	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	492	SER	0	-0.023	-0.007	20.643	0.016	0.016	0.000	0.000	0.000	0.000
142	A	493	LEU	0	0.008	0.028	16.373	0.032	0.032	0.000	0.000	0.000	0.000
143	A	494	GLN	0	-0.093	-0.071	15.168	0.058	0.058	0.000	0.000	0.000	0.000
144	A	495	ILE	0	-0.005	-0.004	10.301	0.040	0.040	0.000	0.000	0.000	0.000
145	A	496	SER	0	-0.007	0.007	7.326	0.069	0.069	0.000	0.000	0.000	0.000
146	A	497	PRO	0	0.002	-0.009	8.644	0.133	0.133	0.000	0.000	0.000	0.000
147	A	498	LEU	0	0.003	0.010	1.983	-2.841	-0.641	3.459	-1.407	-4.252	0.010
148	A	499	GLU	-1	-0.799	-0.885	5.566	2.136	2.136	0.000	0.000	0.000	0.000
149	A	500	GLN	0	0.024	0.008	6.777	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	501	VAL	0	0.000	0.013	6.794	-0.170	-0.170	0.000	0.000	0.000	0.000
151	A	502	ASN	0	0.017	0.009	2.372	-7.663	-7.408	2.764	-1.241	-1.778	0.017
152	A	503	ILE	0	-0.009	0.003	6.834	-0.502	-0.502	0.000	0.000	0.000	0.000
153	A	504	LEU	0	0.019	0.002	10.009	-0.258	-0.258	0.000	0.000	0.000	0.000
154	A	505	LYS	1	0.881	0.950	8.565	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	506	LYS	1	0.954	0.997	7.986	-0.810	-0.810	0.000	0.000	0.000	0.000
156	A	507	PHE	0	-0.026	0.003	12.431	-0.097	-0.097	0.000	0.000	0.000	0.000
157	A	508	TYR	0	-0.109	-0.065	14.478	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	509	ASP	-1	-0.864	-0.954	13.044	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	510	ASN	0	-0.015	-0.003	16.015	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	511	GLU	-1	-0.931	-0.981	11.827	0.022	0.022	0.000	0.000	0.000	0.000
161	A	512	PHE	0	-0.077	-0.056	12.378	0.012	0.012	0.000	0.000	0.000	0.000
162	A	513	ASP	-1	-0.975	-0.971	17.184	0.005	0.005	0.000	0.000	0.000	0.000
163	A	514	PHE	0	0.012	0.020	18.356	0.009	0.009	0.000	0.000	0.000	0.000
164	A	515	LYS	1	0.913	0.946	22.600	-0.076	-0.076	0.000	0.000	0.000	0.000
165	A	516	GLN	0	0.008	-0.006	24.355	0.004	0.004	0.000	0.000	0.000	0.000
166	A	517	SER	0	-0.020	-0.003	25.426	0.008	0.008	0.000	0.000	0.000	0.000
167	A	518	ASN	0	0.055	0.021	25.008	0.002	0.002	0.000	0.000	0.000	0.000
168	A	519	ILE	0	0.043	0.038	19.619	0.012	0.012	0.000	0.000	0.000	0.000
169	A	520	GLU	-1	-0.901	-0.970	22.752	0.044	0.044	0.000	0.000	0.000	0.000
170	A	521	THR	0	-0.027	-0.016	25.062	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	522	VAL	0	0.007	0.002	20.935	0.002	0.002	0.000	0.000	0.000	0.000
172	A	523	LYS	1	0.847	0.965	18.964	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	524	ASP	-1	-0.872	-0.920	22.856	0.065	0.065	0.000	0.000	0.000	0.000
174	A	525	SER	0	-0.134	-0.077	24.269	0.005	0.005	0.000	0.000	0.000	0.000
175	A	526	ILE	0	-0.010	-0.014	19.675	0.009	0.009	0.000	0.000	0.000	0.000
176	A	527	ARG	1	0.865	0.928	23.023	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	528	LEU	0	-0.070	-0.045	21.872	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	529	GLU	-1	-0.958	-0.975	24.604	0.051	0.051	0.000	0.000	0.000	0.000
179	A	530	GLU	-1	-0.927	-0.974	25.078	0.014	0.014	0.000	0.000	0.000	0.000
180	A	531	SER	0	0.007	0.022	25.595	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	532	ASN	0	-0.050	-0.035	25.655	0.000	0.000	0.000	0.000	0.000	0.000
182	A	533	GLY	0	0.050	0.030	25.762	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	534	ARG	1	0.760	0.865	20.790	0.038	0.038	0.000	0.000	0.000	0.000
184	A	535	VAL	0	0.094	0.057	22.352	0.007	0.007	0.000	0.000	0.000	0.000
185	A	536	LEU	0	-0.041	-0.008	18.860	0.003	0.003	0.000	0.000	0.000	0.000
186	A	537	SER	0	0.056	0.032	19.395	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	538	GLY	0	-0.017	-0.022	18.542	0.014	0.014	0.000	0.000	0.000	0.000
188	A	539	LYS	1	0.892	0.965	18.765	-0.222	-0.222	0.000	0.000	0.000	0.000
189	A	540	THR	0	-0.007	-0.001	19.020	0.033	0.033	0.000	0.000	0.000	0.000
190	A	541	GLY	0	0.002	-0.007	20.336	0.003	0.003	0.000	0.000	0.000	0.000
191	A	542	THR	0	0.024	0.003	21.221	0.006	0.006	0.000	0.000	0.000	0.000
192	A	543	SER	0	0.013	0.006	21.917	0.004	0.004	0.000	0.000	0.000	0.000
193	A	544	VAL	0	0.056	0.068	24.013	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	545	ILE	0	-0.089	-0.063	21.584	0.015	0.015	0.000	0.000	0.000	0.000
195	A	546	ASN	0	-0.060	-0.162	24.977	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	547	GLY	0	0.044	0.149	28.225	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	548	GLU	-1	-0.882	-0.929	29.365	0.119	0.119	0.000	0.000	0.000	0.000
198	A	549	LEU	0	-0.006	-0.015	23.167	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	550	HIS	0	0.037	0.025	24.571	0.015	0.015	0.000	0.000	0.000	0.000
200	A	551	ALA	0	-0.003	-0.010	19.594	0.009	0.009	0.000	0.000	0.000	0.000
201	A	552	GLY	0	-0.019	-0.028	19.378	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	553	TRP	0	-0.071	-0.048	11.853	0.049	0.049	0.000	0.000	0.000	0.000
203	A	554	PHE	0	0.028	0.016	15.886	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	555	ILE	0	-0.007	0.009	13.568	0.015	0.015	0.000	0.000	0.000	0.000
205	A	556	GLY	0	0.048	0.017	13.975	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	557	TYR	0	0.007	-0.020	13.873	0.044	0.044	0.000	0.000	0.000	0.000
207	A	558	VAL	0	-0.021	0.001	15.576	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	559	GLU	-1	-0.850	-0.927	17.038	0.019	0.019	0.000	0.000	0.000	0.000
209	A	560	THR	0	-0.054	-0.038	18.686	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	561	ALA	0	0.039	0.009	21.111	0.001	0.001	0.000	0.000	0.000	0.000
211	A	562	ASP	-1	-0.906	-0.943	21.212	-0.129	-0.129	0.000	0.000	0.000	0.000
212	A	563	ASN	0	0.000	-0.014	14.527	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	564	THR	0	0.048	0.038	14.585	0.025	0.025	0.000	0.000	0.000	0.000
214	A	565	PHE	0	-0.053	-0.021	12.201	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	566	PHE	0	0.041	0.044	9.755	0.077	0.077	0.000	0.000	0.000	0.000
216	A	567	PHE	0	0.015	0.003	9.691	-0.098	-0.098	0.000	0.000	0.000	0.000
217	A	568	ALA	0	-0.004	-0.001	9.622	0.084	0.084	0.000	0.000	0.000	0.000
218	A	569	VAL	0	0.008	0.018	10.415	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	570	HIS	1	0.858	0.945	12.998	-0.423	-0.423	0.000	0.000	0.000	0.000
220	A	571	ILE	0	-0.014	-0.005	14.383	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	572	GLN	0	-0.004	-0.022	16.744	0.044	0.044	0.000	0.000	0.000	0.000
222	A	573	GLY	0	0.041	0.021	19.747	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	574	GLU	-1	-0.892	-0.939	22.946	0.118	0.118	0.000	0.000	0.000	0.000
224	A	575	LYS	1	0.878	0.959	24.716	-0.132	-0.132	0.000	0.000	0.000	0.000
225	A	576	ARG	1	0.951	0.963	26.161	-0.103	-0.103	0.000	0.000	0.000	0.000
226	A	577	ALA	0	0.009	0.015	27.111	0.008	0.008	0.000	0.000	0.000	0.000
227	A	578	ALA	0	0.032	0.021	22.029	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	579	GLY	0	0.040	0.011	21.408	0.009	0.009	0.000	0.000	0.000	0.000
229	A	580	SER	0	0.018	0.002	21.686	0.004	0.004	0.000	0.000	0.000	0.000
230	A	581	SER	0	0.008	0.006	22.832	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	582	ALA	0	0.013	0.013	17.546	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	583	ALA	0	0.031	0.003	18.001	0.001	0.001	0.000	0.000	0.000	0.000
233	A	584	GLU	-1	-0.916	-0.958	19.621	0.080	0.080	0.000	0.000	0.000	0.000
234	A	585	ILE	0	-0.049	-0.007	16.346	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	586	ALA	0	0.000	-0.003	15.169	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	587	LEU	0	0.061	0.022	16.294	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	588	SER	0	-0.066	-0.022	19.082	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	589	ILE	0	-0.010	-0.012	13.376	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	590	LEU	0	-0.027	-0.033	13.910	-0.030	-0.030	0.000	0.000	0.000	0.000
240	A	591	ASP	-1	-0.934	-0.954	16.651	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	592	LYS	1	0.908	0.978	17.551	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	593	LYS	1	0.740	0.847	12.095	0.158	0.158	0.000	0.000	0.000	0.000
243	A	594	GLY	0	0.022	0.016	17.117	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	595	ILE	0	-0.029	-0.004	13.572	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	596	TYR	0	-0.012	-0.028	17.828	0.001	0.001	0.000	0.000	0.000	0.000
246	A	597	PRO	0	0.043	0.045	20.254	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:352:PHE)