FMO DATABASE

FMODB ID: YZGY2

Calculation Name: 1NRF-A-Xray372

Preferred Name: Regulatory protein BlaR1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3356022.233573
FMO2-HF: Nuclear repulsion	3259042.367546
FMO2-HF: Total energy	-96979.866026
FMO2-MP2: Total energy	-97269.697538

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(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.
-24.86	-14.911	19.756	-8.01	-21.7	0.016

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 : -0.035 / q_NPA : -0.035

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	0.017	0.024	3.796	-2.507	-1.199	-0.013	-0.497	-0.798	0.003
4	A	355	GLY	0	0.005	0.008	6.306	0.617	0.617	0.000	0.000	0.000	0.000
5	A	356	THR	0	-0.067	-0.045	3.788	-0.435	0.005	0.004	-0.109	-0.336	0.000
6	A	357	ASN	0	-0.030	-0.010	5.894	0.381	0.381	0.000	0.000	0.000	0.000
7	A	358	VAL	0	0.008	-0.008	2.817	-2.039	-1.240	3.497	-0.830	-3.467	0.007
8	A	359	GLU	-1	-0.840	-0.885	5.086	-0.179	-0.145	-0.001	-0.008	-0.025	0.000
9	A	360	TYR	0	0.003	-0.015	4.293	-0.297	0.006	0.000	-0.024	-0.280	0.000
10	A	361	GLU	-1	-0.756	-0.832	8.385	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	362	ASP	-1	-0.823	-0.899	10.963	0.075	0.075	0.000	0.000	0.000	0.000
12	A	363	TYR	0	-0.053	-0.065	10.675	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	364	SER	0	0.024	-0.004	15.202	0.023	0.023	0.000	0.000	0.000	0.000
14	A	365	THR	0	0.045	0.040	16.840	0.009	0.009	0.000	0.000	0.000	0.000
15	A	366	PHE	0	-0.048	-0.038	17.430	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	367	PHE	0	-0.006	-0.019	13.185	0.012	0.012	0.000	0.000	0.000	0.000
17	A	368	ASP	-1	-0.839	-0.930	18.669	0.093	0.093	0.000	0.000	0.000	0.000
18	A	369	LYS	1	0.789	0.922	21.433	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	370	PHE	0	-0.049	-0.037	21.482	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	371	SER	0	0.012	0.010	23.767	0.007	0.007	0.000	0.000	0.000	0.000
21	A	372	ALA	0	-0.045	-0.018	19.637	0.010	0.010	0.000	0.000	0.000	0.000
22	A	373	SER	0	0.002	0.014	16.697	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	374	GLY	0	0.051	-0.009	13.958	0.017	0.017	0.000	0.000	0.000	0.000
24	A	375	GLY	0	-0.019	-0.009	9.932	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	376	PHE	0	0.003	-0.002	9.129	0.036	0.036	0.000	0.000	0.000	0.000
26	A	377	VAL	0	0.014	0.011	4.469	-0.291	-0.164	-0.001	-0.005	-0.121	0.000
27	A	378	LEU	0	0.017	0.024	6.743	0.180	0.180	0.000	0.000	0.000	0.000
28	A	379	PHE	0	-0.013	-0.021	5.462	-0.308	-0.308	0.000	0.000	0.000	0.000
29	A	380	ASN	0	0.028	0.017	8.045	0.204	0.204	0.000	0.000	0.000	0.000
30	A	381	SER	0	0.080	0.020	9.885	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	382	ASN	0	-0.037	-0.027	11.379	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	383	ARG	1	0.884	0.941	11.541	0.369	0.369	0.000	0.000	0.000	0.000
33	A	384	LYS	1	0.967	0.993	8.347	0.574	0.574	0.000	0.000	0.000	0.000
34	A	385	LYS	1	0.822	0.905	6.859	0.245	0.245	0.000	0.000	0.000	0.000
35	A	386	TYR	0	-0.001	-0.008	2.732	-7.329	-3.050	3.781	-2.493	-5.567	-0.026
36	A	387	THR	0	-0.025	-0.024	4.917	0.165	0.215	-0.001	-0.002	-0.047	0.000
37	A	388	ILE	0	-0.031	-0.022	2.333	-0.812	-0.252	1.029	-0.271	-1.319	-0.002
38	A	389	TYR	0	0.011	0.009	6.339	0.086	0.086	0.000	0.000	0.000	0.000
39	A	390	ASN	0	0.026	-0.001	8.565	0.103	0.103	0.000	0.000	0.000	0.000
40	A	391	ARG	1	0.997	0.992	2.643	-2.785	-2.195	1.527	-0.485	-1.633	0.001
41	A	392	LYS	1	0.897	0.954	5.878	-0.178	-0.178	0.000	0.000	0.000	0.000
42	A	393	GLU	-1	-0.779	-0.873	8.620	0.507	0.507	0.000	0.000	0.000	0.000
43	A	394	SER	0	-0.012	-0.016	5.253	0.040	0.040	0.000	0.000	0.000	0.000
44	A	395	THR	0	-0.083	-0.059	3.349	0.044	0.500	0.023	-0.096	-0.383	0.000
45	A	396	SER	0	-0.040	-0.009	6.559	-0.144	-0.144	0.000	0.000	0.000	0.000
46	A	397	ARG	1	0.814	0.863	9.185	-0.786	-0.786	0.000	0.000	0.000	0.000
47	A	398	PHE	0	0.008	0.004	11.834	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	399	ALA	0	0.075	0.044	15.572	0.049	0.049	0.000	0.000	0.000	0.000
49	A	400	PRO	0	0.017	0.035	15.781	0.003	0.003	0.000	0.000	0.000	0.000
50	A	401	ALA	0	0.065	0.050	17.209	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	402	SER	0	-0.017	-0.031	20.525	0.007	0.007	0.000	0.000	0.000	0.000
52	A	403	THR	0	-0.030	-0.018	16.444	0.013	0.013	0.000	0.000	0.000	0.000
53	A	404	TYR	0	0.027	-0.002	17.465	0.028	0.028	0.000	0.000	0.000	0.000
54	A	405	LYS	1	0.822	0.919	18.922	-0.236	-0.236	0.000	0.000	0.000	0.000
55	A	406	VAL	0	0.023	0.025	18.113	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	407	PHE	0	0.028	0.006	13.986	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	408	SER	0	-0.034	0.000	19.566	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	409	ALA	0	0.030	-0.005	22.839	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	410	LEU	0	-0.016	-0.004	19.223	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	411	LEU	0	0.025	0.025	22.691	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	412	ALA	0	0.024	0.007	24.141	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	413	LEU	0	-0.042	-0.019	25.639	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	414	GLU	-1	-0.839	-0.917	23.728	0.111	0.111	0.000	0.000	0.000	0.000
64	A	415	SER	0	-0.060	-0.034	27.005	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	416	GLY	0	-0.043	-0.011	29.509	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	417	ILE	0	-0.075	-0.034	30.638	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	418	ILE	0	0.012	0.010	28.822	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	419	THR	0	-0.029	-0.017	31.682	0.000	0.000	0.000	0.000	0.000	0.000
69	A	420	LYS	1	0.937	0.972	29.792	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	421	ASN	0	-0.056	-0.031	32.539	0.000	0.000	0.000	0.000	0.000	0.000
71	A	422	ASP	-1	-0.901	-0.940	36.036	0.071	0.071	0.000	0.000	0.000	0.000
72	A	423	SER	0	0.020	-0.008	32.701	0.005	0.005	0.000	0.000	0.000	0.000
73	A	424	HIS	0	0.009	0.026	34.623	0.006	0.006	0.000	0.000	0.000	0.000
74	A	425	MET	0	-0.028	-0.003	33.200	0.001	0.001	0.000	0.000	0.000	0.000
75	A	426	THR	0	-0.005	-0.016	37.730	0.002	0.002	0.000	0.000	0.000	0.000
76	A	427	TRP	0	-0.088	-0.025	39.172	0.005	0.005	0.000	0.000	0.000	0.000
77	A	428	ASP	-1	-0.802	-0.879	39.367	0.090	0.090	0.000	0.000	0.000	0.000
78	A	429	GLY	0	0.061	0.037	41.888	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	430	THR	0	-0.111	-0.075	39.270	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	431	GLN	0	0.000	0.009	40.650	0.001	0.001	0.000	0.000	0.000	0.000
81	A	432	TYR	0	-0.014	-0.031	36.040	0.005	0.005	0.000	0.000	0.000	0.000
82	A	433	PRO	0	-0.023	-0.021	35.455	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	434	TYR	0	0.012	0.011	32.119	0.000	0.000	0.000	0.000	0.000	0.000
84	A	435	LYS	1	0.978	0.976	36.156	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	436	GLU	-1	-0.850	-0.904	33.172	0.105	0.105	0.000	0.000	0.000	0.000
86	A	437	TRP	0	-0.002	0.000	29.862	0.001	0.001	0.000	0.000	0.000	0.000
87	A	438	ASN	0	-0.051	-0.017	35.653	0.002	0.002	0.000	0.000	0.000	0.000
88	A	439	GLN	0	-0.010	-0.008	38.287	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	440	ASP	-1	-0.808	-0.907	38.382	0.077	0.077	0.000	0.000	0.000	0.000
90	A	441	GLN	0	-0.038	0.006	33.900	0.007	0.007	0.000	0.000	0.000	0.000
91	A	442	ASP	-1	-0.734	-0.876	33.755	0.095	0.095	0.000	0.000	0.000	0.000
92	A	443	LEU	0	0.001	0.022	26.886	0.009	0.009	0.000	0.000	0.000	0.000
93	A	444	PHE	0	0.023	-0.011	29.254	0.013	0.013	0.000	0.000	0.000	0.000
94	A	445	SER	0	0.026	0.012	30.205	0.003	0.003	0.000	0.000	0.000	0.000
95	A	446	ALA	0	0.002	0.003	29.931	0.004	0.004	0.000	0.000	0.000	0.000
96	A	447	MET	0	-0.016	0.004	23.284	0.018	0.018	0.000	0.000	0.000	0.000
97	A	448	SER	0	-0.048	-0.022	26.568	0.011	0.011	0.000	0.000	0.000	0.000
98	A	449	SER	0	0.011	-0.016	28.463	0.001	0.001	0.000	0.000	0.000	0.000
99	A	450	SER	0	-0.101	-0.055	26.243	0.012	0.012	0.000	0.000	0.000	0.000
100	A	451	THR	0	-0.029	-0.017	27.698	0.002	0.002	0.000	0.000	0.000	0.000
101	A	452	THR	0	0.003	-0.010	28.066	0.009	0.009	0.000	0.000	0.000	0.000
102	A	453	TRP	0	-0.017	-0.013	29.421	0.008	0.008	0.000	0.000	0.000	0.000
103	A	454	TYR	0	0.013	-0.019	29.598	0.002	0.002	0.000	0.000	0.000	0.000
104	A	455	PHE	0	0.081	0.015	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	456	GLN	0	-0.009	0.002	28.579	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	457	LYS	1	0.802	0.890	29.834	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	458	LEU	0	0.008	0.013	27.846	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	459	ASP	-1	-0.779	-0.870	25.240	0.222	0.222	0.000	0.000	0.000	0.000
109	A	460	ARG	1	0.843	0.914	28.510	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	461	GLN	0	-0.031	0.000	31.731	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	462	ILE	0	0.011	0.017	26.842	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	463	GLY	0	0.034	0.020	30.161	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	464	GLU	-1	-0.788	-0.898	26.920	0.161	0.161	0.000	0.000	0.000	0.000
114	A	465	ASP	-1	-0.922	-0.943	26.408	0.125	0.125	0.000	0.000	0.000	0.000
115	A	466	HIS	0	-0.003	-0.018	26.170	0.013	0.013	0.000	0.000	0.000	0.000
116	A	467	LEU	0	-0.043	-0.007	24.104	0.015	0.015	0.000	0.000	0.000	0.000
117	A	468	ARG	1	0.811	0.878	22.060	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	469	HIS	0	-0.008	0.001	21.033	0.022	0.022	0.000	0.000	0.000	0.000
119	A	470	TYR	0	0.017	0.001	19.761	0.023	0.023	0.000	0.000	0.000	0.000
120	A	471	LEU	0	0.014	0.017	17.516	0.036	0.036	0.000	0.000	0.000	0.000
121	A	472	LYS	1	0.882	0.930	16.064	-0.180	-0.180	0.000	0.000	0.000	0.000
122	A	473	SER	0	-0.110	-0.051	16.333	0.007	0.007	0.000	0.000	0.000	0.000
123	A	474	ILE	0	-0.005	0.001	14.808	0.004	0.004	0.000	0.000	0.000	0.000
124	A	475	HIS	1	0.857	0.933	10.719	-0.450	-0.450	0.000	0.000	0.000	0.000
125	A	476	TYR	0	0.005	-0.004	11.283	0.188	0.188	0.000	0.000	0.000	0.000
126	A	477	GLY	0	0.028	0.006	10.908	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	478	ASN	0	-0.096	-0.064	11.875	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	479	GLU	-1	-0.863	-0.928	14.015	0.255	0.255	0.000	0.000	0.000	0.000
129	A	480	ASP	-1	-0.921	-0.948	16.280	0.202	0.202	0.000	0.000	0.000	0.000
130	A	481	PHE	0	-0.037	-0.041	19.279	0.018	0.018	0.000	0.000	0.000	0.000
131	A	482	SER	0	-0.008	-0.037	22.551	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	483	VAL	0	0.036	0.012	25.960	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	484	PRO	0	0.015	-0.009	27.156	0.013	0.013	0.000	0.000	0.000	0.000
134	A	485	ALA	0	-0.067	-0.030	27.645	0.006	0.006	0.000	0.000	0.000	0.000
135	A	486	ASP	-1	-0.844	-0.943	26.411	0.169	0.169	0.000	0.000	0.000	0.000
136	A	487	TYR	0	-0.005	0.026	21.021	0.024	0.024	0.000	0.000	0.000	0.000
137	A	488	TRP	0	0.019	0.011	20.554	0.026	0.026	0.000	0.000	0.000	0.000
138	A	489	LEU	0	-0.074	-0.071	21.198	0.020	0.020	0.000	0.000	0.000	0.000
139	A	490	ASP	-1	-0.761	-0.826	23.399	0.235	0.235	0.000	0.000	0.000	0.000
140	A	491	GLY	0	-0.019	0.003	20.554	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	492	SER	0	-0.020	-0.001	20.641	0.015	0.015	0.000	0.000	0.000	0.000
142	A	493	LEU	0	0.006	0.028	16.343	0.031	0.031	0.000	0.000	0.000	0.000
143	A	494	GLN	0	-0.095	-0.090	15.224	0.040	0.040	0.000	0.000	0.000	0.000
144	A	495	ILE	0	-0.022	0.002	10.317	0.065	0.065	0.000	0.000	0.000	0.000
145	A	496	SER	0	-0.021	-0.024	7.499	0.089	0.089	0.000	0.000	0.000	0.000
146	A	497	PRO	0	-0.005	-0.008	8.358	0.174	0.174	0.000	0.000	0.000	0.000
147	A	498	LEU	0	-0.006	0.006	1.912	-2.684	-1.185	5.987	-1.731	-5.755	0.014
148	A	499	GLU	-1	-0.772	-0.839	5.501	2.328	2.328	0.000	0.000	0.000	0.000
149	A	500	GLN	0	0.029	0.011	6.736	-0.155	-0.155	0.000	0.000	0.000	0.000
150	A	501	VAL	0	0.011	0.013	6.624	-0.177	-0.177	0.000	0.000	0.000	0.000
151	A	502	ASN	0	0.006	0.004	2.269	-8.244	-8.740	3.924	-1.459	-1.969	0.019
152	A	503	ILE	0	0.001	0.008	6.834	-0.538	-0.538	0.000	0.000	0.000	0.000
153	A	504	LEU	0	0.010	0.004	10.009	-0.292	-0.292	0.000	0.000	0.000	0.000
154	A	505	LYS	1	0.793	0.893	8.768	-0.264	-0.264	0.000	0.000	0.000	0.000
155	A	506	LYS	1	0.856	0.926	8.786	-0.713	-0.713	0.000	0.000	0.000	0.000
156	A	507	PHE	0	-0.014	0.006	12.431	-0.117	-0.117	0.000	0.000	0.000	0.000
157	A	508	TYR	0	-0.065	-0.070	14.526	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	509	ASP	-1	-0.802	-0.902	13.647	0.021	0.021	0.000	0.000	0.000	0.000
159	A	510	ASN	0	-0.003	0.007	15.998	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	511	GLU	-1	-0.860	-0.921	11.407	0.254	0.254	0.000	0.000	0.000	0.000
161	A	512	PHE	0	-0.064	-0.045	12.338	0.012	0.012	0.000	0.000	0.000	0.000
162	A	513	ASP	-1	-0.975	-0.970	17.248	0.055	0.055	0.000	0.000	0.000	0.000
163	A	514	PHE	0	0.020	0.015	18.268	0.005	0.005	0.000	0.000	0.000	0.000
164	A	515	LYS	1	0.876	0.933	22.600	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	516	GLN	0	-0.047	-0.045	24.359	0.006	0.006	0.000	0.000	0.000	0.000
166	A	517	SER	0	0.005	0.007	25.426	0.008	0.008	0.000	0.000	0.000	0.000
167	A	518	ASN	0	0.023	0.002	25.132	0.002	0.002	0.000	0.000	0.000	0.000
168	A	519	ILE	0	0.039	0.035	19.400	0.012	0.012	0.000	0.000	0.000	0.000
169	A	520	GLU	-1	-0.834	-0.914	22.752	0.082	0.082	0.000	0.000	0.000	0.000
170	A	521	THR	0	-0.046	-0.028	25.028	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	522	VAL	0	0.007	0.002	20.989	0.000	0.000	0.000	0.000	0.000	0.000
172	A	523	LYS	1	0.798	0.917	18.806	-0.140	-0.140	0.000	0.000	0.000	0.000
173	A	524	ASP	-1	-0.863	-0.935	22.814	0.095	0.095	0.000	0.000	0.000	0.000
174	A	525	SER	0	-0.113	-0.052	24.292	0.002	0.002	0.000	0.000	0.000	0.000
175	A	526	ILE	0	-0.014	-0.014	19.485	0.008	0.008	0.000	0.000	0.000	0.000
176	A	527	ARG	1	0.845	0.932	23.050	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	528	LEU	0	-0.066	-0.042	22.044	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	529	GLU	-1	-0.885	-0.920	24.741	0.064	0.064	0.000	0.000	0.000	0.000
179	A	530	GLU	-1	-0.930	-0.975	25.231	0.038	0.038	0.000	0.000	0.000	0.000
180	A	531	SER	0	0.016	0.023	25.679	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	532	ASN	0	-0.053	-0.049	25.914	0.000	0.000	0.000	0.000	0.000	0.000
182	A	533	GLY	0	0.049	0.033	25.888	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	534	ARG	1	0.733	0.863	20.592	0.036	0.036	0.000	0.000	0.000	0.000
184	A	535	VAL	0	0.070	0.039	22.525	0.006	0.006	0.000	0.000	0.000	0.000
185	A	536	LEU	0	-0.032	-0.005	19.077	0.008	0.008	0.000	0.000	0.000	0.000
186	A	537	SER	0	0.055	0.031	19.350	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	538	GLY	0	-0.011	-0.020	18.689	0.019	0.019	0.000	0.000	0.000	0.000
188	A	539	LYS	1	0.900	0.964	18.890	-0.246	-0.246	0.000	0.000	0.000	0.000
189	A	540	THR	0	0.005	0.005	19.114	0.037	0.037	0.000	0.000	0.000	0.000
190	A	541	GLY	0	-0.004	-0.005	20.284	0.006	0.006	0.000	0.000	0.000	0.000
191	A	542	THR	0	-0.006	-0.012	21.136	0.002	0.002	0.000	0.000	0.000	0.000
192	A	543	SER	0	0.039	0.023	21.706	0.010	0.010	0.000	0.000	0.000	0.000
193	A	544	VAL	0	0.046	0.058	23.714	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	545	ILE	0	-0.065	-0.055	20.590	0.016	0.016	0.000	0.000	0.000	0.000
195	A	546	ASN	0	-0.054	-0.049	24.377	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	547	GLY	0	0.073	0.113	27.629	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	548	GLU	-1	-0.799	-0.910	28.802	0.119	0.119	0.000	0.000	0.000	0.000
198	A	549	LEU	0	-0.018	-0.015	22.571	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	550	HIS	0	0.009	0.000	24.035	0.017	0.017	0.000	0.000	0.000	0.000
200	A	551	ALA	0	-0.004	-0.008	18.987	0.006	0.006	0.000	0.000	0.000	0.000
201	A	552	GLY	0	-0.016	-0.018	18.879	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	553	TRP	0	-0.065	-0.051	11.973	0.049	0.049	0.000	0.000	0.000	0.000
203	A	554	PHE	0	0.046	0.016	15.908	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	555	ILE	0	-0.024	0.001	13.356	0.021	0.021	0.000	0.000	0.000	0.000
205	A	556	GLY	0	0.055	0.021	14.121	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	557	TYR	0	-0.029	-0.020	14.046	0.062	0.062	0.000	0.000	0.000	0.000
207	A	558	VAL	0	-0.019	-0.006	15.759	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	559	GLU	-1	-0.808	-0.884	17.142	0.070	0.070	0.000	0.000	0.000	0.000
209	A	560	THR	0	-0.028	-0.032	18.660	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	561	ALA	0	0.031	0.013	21.162	0.003	0.003	0.000	0.000	0.000	0.000
211	A	562	ASP	-1	-0.902	-0.939	20.416	-0.121	-0.121	0.000	0.000	0.000	0.000
212	A	563	ASN	0	-0.001	-0.006	14.564	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	564	THR	0	0.025	0.020	14.586	0.031	0.031	0.000	0.000	0.000	0.000
214	A	565	PHE	0	-0.047	-0.015	12.334	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	566	PHE	0	0.047	0.039	9.842	0.082	0.082	0.000	0.000	0.000	0.000
216	A	567	PHE	0	0.030	0.000	9.856	-0.091	-0.091	0.000	0.000	0.000	0.000
217	A	568	ALA	0	-0.002	-0.001	9.673	0.088	0.088	0.000	0.000	0.000	0.000
218	A	569	VAL	0	-0.003	0.011	10.416	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	570	HIS	1	0.839	0.941	12.364	-0.413	-0.413	0.000	0.000	0.000	0.000
220	A	571	ILE	0	-0.014	-0.015	13.929	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	572	GLN	0	0.005	-0.011	16.680	0.041	0.041	0.000	0.000	0.000	0.000
222	A	573	GLY	0	0.044	0.022	19.245	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	574	GLU	-1	-0.893	-0.940	22.481	0.109	0.109	0.000	0.000	0.000	0.000
224	A	575	LYS	1	0.868	0.948	24.241	-0.127	-0.127	0.000	0.000	0.000	0.000
225	A	576	ARG	1	0.857	0.886	25.693	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	577	ALA	0	0.005	0.011	26.858	0.009	0.009	0.000	0.000	0.000	0.000
227	A	578	ALA	0	0.038	0.022	21.610	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	579	GLY	0	0.042	0.020	21.406	0.009	0.009	0.000	0.000	0.000	0.000
229	A	580	SER	0	0.023	-0.001	21.691	0.008	0.008	0.000	0.000	0.000	0.000
230	A	581	SER	0	0.017	0.013	22.302	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	582	ALA	0	0.006	0.011	17.585	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	583	ALA	0	0.028	0.010	17.976	0.002	0.002	0.000	0.000	0.000	0.000
233	A	584	GLU	-1	-0.893	-0.950	19.621	0.088	0.088	0.000	0.000	0.000	0.000
234	A	585	ILE	0	-0.067	-0.019	16.151	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	586	ALA	0	-0.009	-0.008	15.315	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	587	LEU	0	0.067	0.027	16.274	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	588	SER	0	-0.038	-0.009	19.174	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	589	ILE	0	-0.009	-0.012	13.367	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	590	LEU	0	-0.019	-0.025	13.871	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	591	ASP	-1	-0.869	-0.892	16.661	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	592	LYS	1	0.905	0.970	17.552	0.007	0.007	0.000	0.000	0.000	0.000
242	A	593	LYS	1	0.760	0.859	11.426	0.231	0.231	0.000	0.000	0.000	0.000
243	A	594	GLY	0	0.011	0.013	17.095	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	595	ILE	0	-0.021	-0.004	13.637	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	596	TYR	0	-0.047	-0.055	17.901	0.003	0.003	0.000	0.000	0.000	0.000
246	A	597	PRO	0	-0.023	-0.015	20.329	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:352:PHE)