FMO DATABASE

FMODB ID: V5GR1

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	OptAll
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	-3358563.115601
FMO2-HF: Nuclear repulsion	3261581.776478
FMO2-HF: Total energy	-96981.339124
FMO2-MP2: Total energy	-97271.030473

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.
-24.634	-18.561	27.086	-9.84	-23.32	0.02

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 : -0.023 / q_NPA : -0.029

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	0.016	0.019	3.864	-2.200	-0.944	-0.009	-0.514	-0.734	0.003
4	A	355	GLY	0	0.002	0.005	6.263	0.508	0.508	0.000	0.000	0.000	0.000
5	A	356	THR	0	-0.067	-0.043	3.791	-0.329	0.064	0.003	-0.094	-0.302	0.000
6	A	357	ASN	0	-0.054	-0.025	6.089	0.416	0.416	0.000	0.000	0.000	0.000
7	A	358	VAL	0	0.013	-0.002	2.698	-2.293	-1.105	2.489	-0.711	-2.966	0.006
8	A	359	GLU	-1	-0.831	-0.878	4.986	-0.104	-0.068	-0.001	-0.007	-0.027	0.000
9	A	360	TYR	0	0.013	-0.008	4.194	-0.350	-0.057	0.000	-0.026	-0.267	0.000
10	A	361	GLU	-1	-0.783	-0.841	8.416	-0.105	-0.105	0.000	0.000	0.000	0.000
11	A	362	ASP	-1	-0.824	-0.898	11.139	0.131	0.131	0.000	0.000	0.000	0.000
12	A	363	TYR	0	-0.033	-0.058	10.635	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	364	SER	0	0.009	-0.006	15.146	0.021	0.021	0.000	0.000	0.000	0.000
14	A	365	THR	0	0.040	0.030	16.895	0.008	0.008	0.000	0.000	0.000	0.000
15	A	366	PHE	0	-0.050	-0.032	17.366	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	367	PHE	0	0.000	-0.002	13.233	0.012	0.012	0.000	0.000	0.000	0.000
17	A	368	ASP	-1	-0.835	-0.928	19.053	0.121	0.121	0.000	0.000	0.000	0.000
18	A	369	LYS	1	0.738	0.874	21.151	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	370	PHE	0	-0.024	-0.026	21.514	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	371	SER	0	-0.009	-0.001	23.993	0.008	0.008	0.000	0.000	0.000	0.000
21	A	372	ALA	0	-0.053	-0.019	19.495	0.010	0.010	0.000	0.000	0.000	0.000
22	A	373	SER	0	0.001	0.010	16.894	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	374	GLY	0	0.051	-0.010	14.301	0.011	0.011	0.000	0.000	0.000	0.000
24	A	375	GLY	0	-0.022	-0.010	10.097	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	376	PHE	0	0.007	0.008	9.313	0.044	0.044	0.000	0.000	0.000	0.000
26	A	377	VAL	0	-0.004	-0.007	4.806	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	378	LEU	0	0.036	0.033	6.843	0.114	0.114	0.000	0.000	0.000	0.000
28	A	379	PHE	0	0.001	-0.012	5.375	-0.267	-0.267	0.000	0.000	0.000	0.000
29	A	380	ASN	0	0.031	0.033	7.940	0.172	0.172	0.000	0.000	0.000	0.000
30	A	381	SER	0	0.070	0.014	10.106	-0.154	-0.154	0.000	0.000	0.000	0.000
31	A	382	ASN	0	-0.032	-0.026	11.369	-0.114	-0.114	0.000	0.000	0.000	0.000
32	A	383	ARG	1	0.891	0.936	11.622	0.337	0.337	0.000	0.000	0.000	0.000
33	A	384	LYS	1	0.946	0.984	8.630	0.603	0.603	0.000	0.000	0.000	0.000
34	A	385	LYS	1	0.859	0.936	6.830	0.172	0.172	0.000	0.000	0.000	0.000
35	A	386	TYR	0	0.012	-0.007	2.658	-7.498	-3.663	5.139	-3.000	-5.974	-0.028
36	A	387	THR	0	-0.035	-0.038	4.908	0.086	0.140	-0.001	-0.002	-0.050	0.000
37	A	388	ILE	0	-0.056	-0.028	2.440	-0.831	-0.100	0.810	-0.220	-1.321	-0.001
38	A	389	TYR	0	0.042	0.015	6.249	0.046	0.046	0.000	0.000	0.000	0.000
39	A	390	ASN	0	0.012	-0.001	8.261	0.112	0.112	0.000	0.000	0.000	0.000
40	A	391	ARG	1	0.981	0.989	2.678	-2.547	-1.946	1.381	-0.444	-1.539	0.000
41	A	392	LYS	1	0.887	0.943	6.121	-0.233	-0.233	0.000	0.000	0.000	0.000
42	A	393	GLU	-1	-0.772	-0.853	8.877	0.542	0.542	0.000	0.000	0.000	0.000
43	A	394	SER	0	-0.003	-0.022	5.563	0.097	0.097	0.000	0.000	0.000	0.000
44	A	395	THR	0	-0.097	-0.068	3.185	-0.017	0.523	0.043	-0.123	-0.460	0.000
45	A	396	SER	0	-0.024	-0.002	6.539	-0.152	-0.152	0.000	0.000	0.000	0.000
46	A	397	ARG	1	0.805	0.866	8.827	-0.767	-0.767	0.000	0.000	0.000	0.000
47	A	398	PHE	0	0.008	0.001	12.029	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	399	ALA	0	0.080	0.050	15.356	0.057	0.057	0.000	0.000	0.000	0.000
49	A	400	PRO	0	0.004	0.031	15.597	0.007	0.007	0.000	0.000	0.000	0.000
50	A	401	ALA	0	0.051	0.038	17.033	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	402	SER	0	-0.027	-0.030	20.481	0.005	0.005	0.000	0.000	0.000	0.000
52	A	403	THR	0	-0.011	-0.013	16.627	0.010	0.010	0.000	0.000	0.000	0.000
53	A	404	TYR	0	0.029	0.001	17.531	0.017	0.017	0.000	0.000	0.000	0.000
54	A	405	LYS	1	0.796	0.910	19.007	-0.252	-0.252	0.000	0.000	0.000	0.000
55	A	406	VAL	0	0.029	0.018	17.719	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	407	PHE	0	0.023	0.006	14.032	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	408	SER	0	-0.018	-0.010	19.547	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	409	ALA	0	0.035	0.007	22.986	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	410	LEU	0	-0.010	0.003	18.974	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	411	LEU	0	0.041	0.026	22.596	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	412	ALA	0	0.018	0.011	24.053	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	413	LEU	0	-0.055	-0.025	25.500	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	414	GLU	-1	-0.853	-0.922	23.486	0.103	0.103	0.000	0.000	0.000	0.000
64	A	415	SER	0	-0.072	-0.053	26.739	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	416	GLY	0	-0.035	-0.007	29.334	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	417	ILE	0	-0.058	-0.023	30.505	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	418	ILE	0	-0.015	0.001	28.479	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	419	THR	0	-0.031	-0.030	31.506	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	420	LYS	1	0.914	0.953	28.949	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	421	ASN	0	-0.048	-0.024	32.318	0.000	0.000	0.000	0.000	0.000	0.000
71	A	422	ASP	-1	-0.887	-0.940	35.714	0.074	0.074	0.000	0.000	0.000	0.000
72	A	423	SER	0	0.011	-0.017	32.224	0.004	0.004	0.000	0.000	0.000	0.000
73	A	424	HIS	0	0.013	0.029	34.123	0.009	0.009	0.000	0.000	0.000	0.000
74	A	425	MET	0	-0.049	-0.015	33.209	0.001	0.001	0.000	0.000	0.000	0.000
75	A	426	THR	0	0.005	-0.012	37.376	0.002	0.002	0.000	0.000	0.000	0.000
76	A	427	TRP	0	-0.077	-0.016	39.107	0.005	0.005	0.000	0.000	0.000	0.000
77	A	428	ASP	-1	-0.780	-0.869	38.831	0.094	0.094	0.000	0.000	0.000	0.000
78	A	429	GLY	0	0.012	0.015	41.882	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	430	THR	0	-0.066	-0.047	39.352	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	431	GLN	0	-0.026	-0.010	40.454	0.000	0.000	0.000	0.000	0.000	0.000
81	A	432	TYR	0	0.007	-0.022	35.640	0.006	0.006	0.000	0.000	0.000	0.000
82	A	433	PRO	0	-0.034	-0.019	35.203	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	434	TYR	0	0.021	0.016	31.857	0.001	0.001	0.000	0.000	0.000	0.000
84	A	435	LYS	1	0.986	0.987	36.078	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	436	GLU	-1	-0.852	-0.898	33.220	0.117	0.117	0.000	0.000	0.000	0.000
86	A	437	TRP	0	-0.005	-0.008	29.639	0.001	0.001	0.000	0.000	0.000	0.000
87	A	438	ASN	0	-0.072	-0.038	35.723	0.002	0.002	0.000	0.000	0.000	0.000
88	A	439	GLN	0	-0.011	-0.017	38.406	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	440	ASP	-1	-0.806	-0.899	38.348	0.082	0.082	0.000	0.000	0.000	0.000
90	A	441	GLN	0	-0.047	-0.001	33.838	0.010	0.010	0.000	0.000	0.000	0.000
91	A	442	ASP	-1	-0.725	-0.849	33.164	0.102	0.102	0.000	0.000	0.000	0.000
92	A	443	LEU	0	0.021	0.028	26.457	0.009	0.009	0.000	0.000	0.000	0.000
93	A	444	PHE	0	0.009	-0.004	28.718	0.015	0.015	0.000	0.000	0.000	0.000
94	A	445	SER	0	0.006	0.002	30.064	0.003	0.003	0.000	0.000	0.000	0.000
95	A	446	ALA	0	0.011	0.002	29.697	0.006	0.006	0.000	0.000	0.000	0.000
96	A	447	MET	0	-0.031	-0.012	23.134	0.022	0.022	0.000	0.000	0.000	0.000
97	A	448	SER	0	-0.047	-0.022	26.046	0.015	0.015	0.000	0.000	0.000	0.000
98	A	449	SER	0	-0.011	-0.035	28.006	0.007	0.007	0.000	0.000	0.000	0.000
99	A	450	SER	0	-0.069	-0.027	26.217	0.011	0.011	0.000	0.000	0.000	0.000
100	A	451	THR	0	0.008	-0.003	27.643	0.009	0.009	0.000	0.000	0.000	0.000
101	A	452	THR	0	0.028	0.016	28.041	0.007	0.007	0.000	0.000	0.000	0.000
102	A	453	TRP	0	-0.012	-0.005	29.323	0.007	0.007	0.000	0.000	0.000	0.000
103	A	454	TYR	0	0.015	-0.022	29.316	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	455	PHE	0	0.078	0.009	25.701	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	456	GLN	0	-0.035	-0.010	28.413	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	457	LYS	1	0.806	0.899	29.936	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	458	LEU	0	0.022	0.030	27.786	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	459	ASP	-1	-0.737	-0.836	25.036	0.221	0.221	0.000	0.000	0.000	0.000
109	A	460	ARG	1	0.835	0.902	28.344	-0.145	-0.145	0.000	0.000	0.000	0.000
110	A	461	GLN	0	-0.064	-0.014	31.608	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	462	ILE	0	-0.001	0.011	26.672	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	463	GLY	0	0.030	0.016	30.074	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	464	GLU	-1	-0.789	-0.904	27.082	0.153	0.153	0.000	0.000	0.000	0.000
114	A	465	ASP	-1	-0.913	-0.952	26.376	0.121	0.121	0.000	0.000	0.000	0.000
115	A	466	HIS	0	0.019	0.006	25.864	0.011	0.011	0.000	0.000	0.000	0.000
116	A	467	LEU	0	-0.027	0.002	23.680	0.015	0.015	0.000	0.000	0.000	0.000
117	A	468	ARG	1	0.787	0.869	21.926	-0.146	-0.146	0.000	0.000	0.000	0.000
118	A	469	HIS	0	-0.010	0.001	21.112	0.015	0.015	0.000	0.000	0.000	0.000
119	A	470	TYR	0	-0.015	-0.019	19.594	0.025	0.025	0.000	0.000	0.000	0.000
120	A	471	LEU	0	0.008	0.008	17.547	0.036	0.036	0.000	0.000	0.000	0.000
121	A	472	LYS	1	0.880	0.932	15.930	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	473	SER	0	-0.104	-0.051	16.078	0.002	0.002	0.000	0.000	0.000	0.000
123	A	474	ILE	0	0.006	0.010	14.621	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	475	HIS	1	0.842	0.929	10.782	-0.386	-0.386	0.000	0.000	0.000	0.000
125	A	476	TYR	0	0.010	-0.015	11.217	0.178	0.178	0.000	0.000	0.000	0.000
126	A	477	GLY	0	0.000	0.006	10.298	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	478	ASN	0	-0.072	-0.060	11.346	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	479	GLU	-1	-0.869	-0.929	13.830	0.209	0.209	0.000	0.000	0.000	0.000
129	A	480	ASP	-1	-0.891	-0.935	16.194	0.199	0.199	0.000	0.000	0.000	0.000
130	A	481	PHE	0	-0.053	-0.039	19.222	0.021	0.021	0.000	0.000	0.000	0.000
131	A	482	SER	0	-0.017	-0.039	22.423	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	483	VAL	0	0.039	0.007	25.788	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	484	PRO	0	0.012	-0.012	27.077	0.014	0.014	0.000	0.000	0.000	0.000
134	A	485	ALA	0	-0.065	-0.016	28.050	0.003	0.003	0.000	0.000	0.000	0.000
135	A	486	ASP	-1	-0.838	-0.940	26.814	0.176	0.176	0.000	0.000	0.000	0.000
136	A	487	TYR	0	-0.027	-0.008	21.047	0.028	0.028	0.000	0.000	0.000	0.000
137	A	488	TRP	0	0.029	0.017	20.408	0.026	0.026	0.000	0.000	0.000	0.000
138	A	489	LEU	0	-0.078	-0.066	20.748	0.030	0.030	0.000	0.000	0.000	0.000
139	A	490	ASP	-1	-0.767	-0.831	23.097	0.239	0.239	0.000	0.000	0.000	0.000
140	A	491	GLY	0	0.001	0.009	20.856	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	492	SER	0	-0.028	-0.008	20.611	0.016	0.016	0.000	0.000	0.000	0.000
142	A	493	LEU	0	0.009	0.033	16.302	0.033	0.033	0.000	0.000	0.000	0.000
143	A	494	GLN	0	-0.080	-0.079	15.225	0.045	0.045	0.000	0.000	0.000	0.000
144	A	495	ILE	0	-0.037	-0.009	10.203	0.065	0.065	0.000	0.000	0.000	0.000
145	A	496	SER	0	-0.003	-0.014	7.461	0.087	0.087	0.000	0.000	0.000	0.000
146	A	497	PRO	0	-0.017	-0.015	8.247	0.221	0.221	0.000	0.000	0.000	0.000
147	A	498	LEU	0	-0.002	0.010	1.761	-1.607	-2.427	10.826	-2.651	-7.356	0.017
148	A	499	GLU	-1	-0.777	-0.838	5.259	2.543	2.543	0.000	0.000	0.000	0.000
149	A	500	GLN	0	0.057	0.035	6.614	-0.254	-0.254	0.000	0.000	0.000	0.000
150	A	501	VAL	0	0.005	0.010	6.505	-0.239	-0.239	0.000	0.000	0.000	0.000
151	A	502	ASN	0	-0.002	-0.005	2.128	-9.248	-11.282	6.406	-2.048	-2.324	0.023
152	A	503	ILE	0	0.002	0.009	6.670	-0.622	-0.622	0.000	0.000	0.000	0.000
153	A	504	LEU	0	-0.001	0.004	10.035	-0.295	-0.295	0.000	0.000	0.000	0.000
154	A	505	LYS	1	0.776	0.883	8.604	-0.230	-0.230	0.000	0.000	0.000	0.000
155	A	506	LYS	1	0.795	0.892	8.394	-0.535	-0.535	0.000	0.000	0.000	0.000
156	A	507	PHE	0	0.016	0.010	12.196	-0.115	-0.115	0.000	0.000	0.000	0.000
157	A	508	TYR	0	-0.054	-0.063	14.361	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	509	ASP	-1	-0.811	-0.906	13.514	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	510	ASN	0	-0.015	-0.008	15.588	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	511	GLU	-1	-0.834	-0.906	10.856	0.107	0.107	0.000	0.000	0.000	0.000
161	A	512	PHE	0	-0.049	-0.032	12.325	0.006	0.006	0.000	0.000	0.000	0.000
162	A	513	ASP	-1	-0.960	-0.967	17.183	0.028	0.028	0.000	0.000	0.000	0.000
163	A	514	PHE	0	0.009	0.018	17.903	0.003	0.003	0.000	0.000	0.000	0.000
164	A	515	LYS	1	0.864	0.933	22.252	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	516	GLN	0	-0.029	-0.027	24.054	0.007	0.007	0.000	0.000	0.000	0.000
166	A	517	SER	0	0.042	0.027	24.988	0.012	0.012	0.000	0.000	0.000	0.000
167	A	518	ASN	0	0.000	0.005	25.282	0.000	0.000	0.000	0.000	0.000	0.000
168	A	519	ILE	0	0.043	0.026	19.171	0.017	0.017	0.000	0.000	0.000	0.000
169	A	520	GLU	-1	-0.852	-0.926	22.630	0.081	0.081	0.000	0.000	0.000	0.000
170	A	521	THR	0	-0.057	-0.044	24.786	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	522	VAL	0	0.012	0.015	20.740	0.002	0.002	0.000	0.000	0.000	0.000
172	A	523	LYS	1	0.808	0.921	18.581	-0.133	-0.133	0.000	0.000	0.000	0.000
173	A	524	ASP	-1	-0.824	-0.909	22.275	0.102	0.102	0.000	0.000	0.000	0.000
174	A	525	SER	0	-0.102	-0.051	24.008	0.003	0.003	0.000	0.000	0.000	0.000
175	A	526	ILE	0	-0.017	-0.015	19.148	0.013	0.013	0.000	0.000	0.000	0.000
176	A	527	ARG	1	0.837	0.908	22.621	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	528	LEU	0	-0.079	-0.030	21.925	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	529	GLU	-1	-0.870	-0.910	24.860	0.088	0.088	0.000	0.000	0.000	0.000
179	A	530	GLU	-1	-0.945	-0.976	25.244	0.049	0.049	0.000	0.000	0.000	0.000
180	A	531	SER	0	0.032	0.016	25.648	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	532	ASN	0	-0.056	-0.032	25.912	0.000	0.000	0.000	0.000	0.000	0.000
182	A	533	GLY	0	-0.017	-0.019	26.172	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	534	ARG	1	0.805	0.893	20.634	0.010	0.010	0.000	0.000	0.000	0.000
184	A	535	VAL	0	0.053	0.034	22.363	0.004	0.004	0.000	0.000	0.000	0.000
185	A	536	LEU	0	-0.044	-0.002	19.217	0.013	0.013	0.000	0.000	0.000	0.000
186	A	537	SER	0	0.044	0.012	19.372	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	538	GLY	0	0.003	-0.009	18.571	0.031	0.031	0.000	0.000	0.000	0.000
188	A	539	LYS	1	0.853	0.937	18.651	-0.280	-0.280	0.000	0.000	0.000	0.000
189	A	540	THR	0	0.029	0.016	18.830	0.044	0.044	0.000	0.000	0.000	0.000
190	A	541	GLY	0	-0.018	-0.018	20.284	0.003	0.003	0.000	0.000	0.000	0.000
191	A	542	THR	0	-0.002	-0.015	21.119	0.007	0.007	0.000	0.000	0.000	0.000
192	A	543	SER	0	0.034	0.023	22.004	0.005	0.005	0.000	0.000	0.000	0.000
193	A	544	VAL	0	0.017	0.020	23.605	0.003	0.003	0.000	0.000	0.000	0.000
194	A	545	ILE	0	-0.020	-0.017	20.744	0.013	0.013	0.000	0.000	0.000	0.000
195	A	546	ASN	0	-0.002	-0.009	24.394	0.004	0.004	0.000	0.000	0.000	0.000
196	A	547	GLY	0	0.034	0.019	27.641	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	548	GLU	-1	-0.819	-0.857	29.012	0.133	0.133	0.000	0.000	0.000	0.000
198	A	549	LEU	0	-0.043	-0.015	22.768	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	550	HIS	0	-0.010	-0.008	24.058	0.015	0.015	0.000	0.000	0.000	0.000
200	A	551	ALA	0	0.011	0.004	18.917	0.006	0.006	0.000	0.000	0.000	0.000
201	A	552	GLY	0	-0.022	-0.020	18.909	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	553	TRP	0	-0.051	-0.048	11.955	0.069	0.069	0.000	0.000	0.000	0.000
203	A	554	PHE	0	0.027	0.006	16.186	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	555	ILE	0	-0.014	0.000	13.335	0.046	0.046	0.000	0.000	0.000	0.000
205	A	556	GLY	0	0.046	0.010	14.242	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	557	TYR	0	-0.037	-0.013	13.977	0.082	0.082	0.000	0.000	0.000	0.000
207	A	558	VAL	0	-0.006	0.008	15.737	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	559	GLU	-1	-0.764	-0.853	17.225	0.076	0.076	0.000	0.000	0.000	0.000
209	A	560	THR	0	-0.023	-0.052	18.554	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	561	ALA	0	0.033	0.015	21.159	0.000	0.000	0.000	0.000	0.000	0.000
211	A	562	ASP	-1	-0.905	-0.920	19.655	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	563	ASN	0	-0.004	-0.002	14.470	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	564	THR	0	-0.006	-0.004	14.559	0.037	0.037	0.000	0.000	0.000	0.000
214	A	565	PHE	0	-0.032	-0.004	12.583	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	566	PHE	0	0.059	0.031	9.748	0.064	0.064	0.000	0.000	0.000	0.000
216	A	567	PHE	0	0.011	-0.008	10.286	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	568	ALA	0	-0.019	-0.009	9.900	0.085	0.085	0.000	0.000	0.000	0.000
218	A	569	VAL	0	0.002	0.010	10.686	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	570	HIS	1	0.853	0.939	12.504	-0.470	-0.470	0.000	0.000	0.000	0.000
220	A	571	ILE	0	0.000	-0.009	14.120	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	572	GLN	0	0.003	-0.013	16.813	0.031	0.031	0.000	0.000	0.000	0.000
222	A	573	GLY	0	0.057	0.034	19.301	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	574	GLU	-1	-0.832	-0.905	22.610	0.124	0.124	0.000	0.000	0.000	0.000
224	A	575	LYS	1	0.856	0.934	24.125	-0.154	-0.154	0.000	0.000	0.000	0.000
225	A	576	ARG	1	0.854	0.887	25.401	-0.113	-0.113	0.000	0.000	0.000	0.000
226	A	577	ALA	0	0.002	0.012	26.887	0.010	0.010	0.000	0.000	0.000	0.000
227	A	578	ALA	0	0.045	0.039	21.774	0.001	0.001	0.000	0.000	0.000	0.000
228	A	579	GLY	0	0.043	0.009	21.045	0.013	0.013	0.000	0.000	0.000	0.000
229	A	580	SER	0	-0.003	-0.011	21.445	0.010	0.010	0.000	0.000	0.000	0.000
230	A	581	SER	0	0.007	0.002	22.213	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	582	ALA	0	-0.018	0.000	17.430	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	583	ALA	0	0.041	0.022	17.869	0.008	0.008	0.000	0.000	0.000	0.000
233	A	584	GLU	-1	-0.863	-0.938	19.971	0.121	0.121	0.000	0.000	0.000	0.000
234	A	585	ILE	0	-0.062	-0.006	15.942	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	586	ALA	0	-0.003	-0.004	15.457	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	587	LEU	0	0.052	0.021	16.438	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	588	SER	0	-0.022	-0.027	19.308	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	589	ILE	0	-0.024	-0.011	13.269	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	590	LEU	0	-0.018	-0.023	13.927	-0.030	-0.030	0.000	0.000	0.000	0.000
240	A	591	ASP	-1	-0.847	-0.869	16.693	0.012	0.012	0.000	0.000	0.000	0.000
241	A	592	LYS	1	0.912	0.970	17.599	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	593	LYS	1	0.792	0.875	11.506	0.150	0.150	0.000	0.000	0.000	0.000
243	A	594	GLY	0	0.007	0.011	17.207	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	595	ILE	0	-0.039	-0.014	13.740	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	596	TYR	0	-0.033	-0.060	18.038	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	597	PRO	0	-0.041	-0.035	20.610	0.013	0.013	0.000	0.000	0.000	0.000

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