FMO DATABASE

FMODB ID: 2JJKR

Calculation Name: 4C95-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C95

Chain ID: C

ChEMBL ID:

UniProt ID: Q01454

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4566621.267397
FMO2-HF: Nuclear repulsion	4447714.926405
FMO2-HF: Total energy	-118906.340992
FMO2-MP2: Total energy	-119253.299526

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(C:474:PHE)

Summations of interaction energy for fragment #1(C:474: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.
-9.564	2.03	6.073	-4.136	-13.531	-0.006

Interaction energy analysis for fragmet #1(C:474:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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	C	476	TYR	0	0.035	0.002	2.874	-5.194	0.964	2.771	-2.413	-6.515	-0.003
4	C	477	MET	0	-0.058	-0.020	4.309	-0.362	-0.059	0.004	-0.052	-0.255	0.000
5	C	478	PRO	0	-0.023	-0.010	6.540	-0.306	-0.306	0.000	0.000	0.000	0.000
6	C	479	PHE	0	0.036	0.019	7.562	0.046	0.046	0.000	0.000	0.000	0.000
7	C	480	SER	0	-0.022	-0.029	9.483	0.053	0.053	0.000	0.000	0.000	0.000
8	C	481	PRO	0	-0.006	0.001	12.985	-0.004	-0.004	0.000	0.000	0.000	0.000
9	C	482	ALA	0	0.059	0.035	14.488	0.033	0.033	0.000	0.000	0.000	0.000
10	C	483	GLY	0	0.037	0.042	14.318	0.032	0.032	0.000	0.000	0.000	0.000
11	C	484	THR	0	-0.015	-0.019	14.705	-0.006	-0.006	0.000	0.000	0.000	0.000
12	C	485	PRO	0	0.016	0.019	13.777	0.003	0.003	0.000	0.000	0.000	0.000
13	C	486	PHE	0	0.015	-0.008	15.603	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	487	GLY	0	0.007	0.018	17.380	-0.012	-0.012	0.000	0.000	0.000	0.000
15	C	488	PHE	0	-0.017	-0.015	18.860	0.014	0.014	0.000	0.000	0.000	0.000
16	C	489	THR	0	-0.007	0.010	21.848	-0.011	-0.011	0.000	0.000	0.000	0.000
17	C	490	ASP	-1	-0.786	-0.896	22.537	0.105	0.105	0.000	0.000	0.000	0.000
18	C	491	ARG	1	0.906	0.969	23.291	-0.032	-0.032	0.000	0.000	0.000	0.000
19	C	492	ARG	1	0.862	0.943	14.864	0.049	0.049	0.000	0.000	0.000	0.000
20	C	493	TYR	0	0.027	-0.030	19.384	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	494	LEU	0	-0.074	-0.034	17.187	-0.009	-0.009	0.000	0.000	0.000	0.000
22	C	495	THR	0	-0.027	-0.032	16.239	-0.029	-0.029	0.000	0.000	0.000	0.000
23	C	496	MET	0	-0.030	-0.016	18.141	0.025	0.025	0.000	0.000	0.000	0.000
24	C	497	ASN	0	0.009	0.000	19.573	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	498	GLU	-1	-0.856	-0.938	22.093	-0.117	-0.117	0.000	0.000	0.000	0.000
26	C	499	VAL	0	-0.051	-0.005	25.030	0.010	0.010	0.000	0.000	0.000	0.000
27	C	500	GLY	0	0.028	-0.005	25.119	0.011	0.011	0.000	0.000	0.000	0.000
28	C	501	TYR	0	-0.029	-0.007	23.046	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	502	VAL	0	0.014	0.013	21.238	0.007	0.007	0.000	0.000	0.000	0.000
30	C	503	SER	0	-0.025	-0.006	21.504	0.000	0.000	0.000	0.000	0.000	0.000
31	C	504	THR	0	-0.004	-0.002	20.045	0.002	0.002	0.000	0.000	0.000	0.000
32	C	505	VAL	0	-0.004	-0.018	23.079	0.009	0.009	0.000	0.000	0.000	0.000
33	C	506	LYS	1	0.840	0.920	21.144	-0.113	-0.113	0.000	0.000	0.000	0.000
34	C	507	ASN	0	-0.023	-0.023	25.605	0.005	0.005	0.000	0.000	0.000	0.000
35	C	508	SER	0	-0.039	-0.028	28.839	0.006	0.006	0.000	0.000	0.000	0.000
36	C	509	GLU	-1	-0.883	-0.928	30.000	0.042	0.042	0.000	0.000	0.000	0.000
37	C	510	GLN	0	-0.111	-0.056	27.176	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	511	TYR	0	-0.021	-0.010	21.220	0.012	0.012	0.000	0.000	0.000	0.000
39	C	512	SER	0	0.005	-0.005	25.971	-0.007	-0.007	0.000	0.000	0.000	0.000
40	C	513	ILE	0	-0.043	-0.010	22.319	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	514	THR	0	-0.015	-0.013	25.622	0.002	0.002	0.000	0.000	0.000	0.000
42	C	515	VAL	0	-0.042	-0.020	25.238	-0.007	-0.007	0.000	0.000	0.000	0.000
43	C	516	SER	0	0.010	-0.022	26.867	0.005	0.005	0.000	0.000	0.000	0.000
44	C	517	PHE	0	-0.016	-0.029	27.582	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	518	PHE	0	0.010	0.004	25.514	0.007	0.007	0.000	0.000	0.000	0.000
46	C	519	ASP	-1	-0.878	-0.936	30.972	-0.050	-0.050	0.000	0.000	0.000	0.000
47	C	520	VAL	0	-0.012	-0.023	33.812	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	521	GLY	0	-0.019	0.003	35.559	0.002	0.002	0.000	0.000	0.000	0.000
49	C	522	ARG	1	0.784	0.890	31.752	0.075	0.075	0.000	0.000	0.000	0.000
50	C	523	PHE	0	-0.032	-0.020	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	524	ARG	1	0.949	0.972	34.252	0.041	0.041	0.000	0.000	0.000	0.000
52	C	525	GLU	-1	-0.837	-0.889	31.253	-0.037	-0.037	0.000	0.000	0.000	0.000
53	C	526	TYR	0	-0.050	-0.020	28.238	0.003	0.003	0.000	0.000	0.000	0.000
54	C	527	HIS	0	0.022	0.006	29.637	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	528	PHE	0	-0.045	-0.027	25.091	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	529	GLU	-1	-0.754	-0.852	28.694	0.005	0.005	0.000	0.000	0.000	0.000
57	C	530	ASP	-1	-0.824	-0.917	22.853	-0.040	-0.040	0.000	0.000	0.000	0.000
58	C	531	LEU	0	0.015	0.000	26.083	0.008	0.008	0.000	0.000	0.000	0.000
59	C	532	PHE	0	-0.064	-0.034	22.789	0.004	0.004	0.000	0.000	0.000	0.000
60	C	533	GLY	0	0.019	0.019	21.363	0.008	0.008	0.000	0.000	0.000	0.000
61	C	534	TYR	0	-0.088	-0.049	18.880	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	535	ASP	-1	-0.782	-0.873	14.386	-0.057	-0.057	0.000	0.000	0.000	0.000
63	C	536	LEU	0	-0.081	-0.019	11.307	-0.031	-0.031	0.000	0.000	0.000	0.000
64	C	537	CYS	0	-0.051	-0.032	15.227	0.029	0.029	0.000	0.000	0.000	0.000
65	C	538	PHE	0	0.055	0.021	16.207	-0.024	-0.024	0.000	0.000	0.000	0.000
66	C	539	LEU	0	0.044	0.041	18.736	0.013	0.013	0.000	0.000	0.000	0.000
67	C	540	ASN	0	0.005	0.004	22.140	0.004	0.004	0.000	0.000	0.000	0.000
68	C	541	GLU	-1	-0.771	-0.865	24.598	-0.082	-0.082	0.000	0.000	0.000	0.000
69	C	542	LYS	1	0.873	0.923	27.619	0.099	0.099	0.000	0.000	0.000	0.000
70	C	543	GLY	0	0.078	0.050	27.076	0.008	0.008	0.000	0.000	0.000	0.000
71	C	544	THR	0	-0.030	-0.002	22.613	-0.007	-0.007	0.000	0.000	0.000	0.000
72	C	545	LEU	0	-0.047	-0.018	18.858	0.005	0.005	0.000	0.000	0.000	0.000
73	C	546	PHE	0	0.023	0.005	19.667	-0.008	-0.008	0.000	0.000	0.000	0.000
74	C	547	GLY	0	0.033	-0.002	17.114	-0.009	-0.009	0.000	0.000	0.000	0.000
75	C	548	GLN	0	-0.024	-0.013	16.525	0.003	0.003	0.000	0.000	0.000	0.000
76	C	549	SER	0	-0.059	-0.058	11.809	-0.005	-0.005	0.000	0.000	0.000	0.000
77	C	550	LYS	1	0.918	0.939	13.437	-0.207	-0.207	0.000	0.000	0.000	0.000
78	C	551	THR	0	0.017	0.006	15.174	-0.014	-0.014	0.000	0.000	0.000	0.000
79	C	552	GLY	0	0.051	0.033	16.667	-0.006	-0.006	0.000	0.000	0.000	0.000
80	C	553	GLN	0	-0.023	0.013	17.572	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	554	ILE	0	0.005	-0.002	18.387	-0.008	-0.008	0.000	0.000	0.000	0.000
82	C	555	GLN	0	0.033	0.002	21.013	0.017	0.017	0.000	0.000	0.000	0.000
83	C	556	TYR	0	0.000	0.005	23.338	-0.010	-0.010	0.000	0.000	0.000	0.000
84	C	557	ARG	1	0.934	0.959	25.397	0.069	0.069	0.000	0.000	0.000	0.000
85	C	558	PRO	0	-0.029	-0.010	27.854	-0.005	-0.005	0.000	0.000	0.000	0.000
86	C	559	HIS	0	-0.018	-0.023	26.885	0.009	0.009	0.000	0.000	0.000	0.000
87	C	560	ASP	-1	-0.864	-0.922	31.426	-0.051	-0.051	0.000	0.000	0.000	0.000
88	C	561	SER	0	-0.010	-0.019	34.442	0.000	0.000	0.000	0.000	0.000	0.000
89	C	562	ILE	0	-0.088	-0.031	36.871	0.001	0.001	0.000	0.000	0.000	0.000
90	C	563	HIS	0	-0.050	-0.019	33.539	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	564	SER	0	0.020	0.012	34.177	0.001	0.001	0.000	0.000	0.000	0.000
92	C	565	ASN	0	0.029	0.006	29.732	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	566	TRP	0	-0.042	-0.013	23.688	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	567	THR	0	0.021	0.001	25.318	-0.008	-0.008	0.000	0.000	0.000	0.000
95	C	568	LYS	1	0.830	0.932	22.996	0.135	0.135	0.000	0.000	0.000	0.000
96	C	569	ILE	0	0.024	0.011	21.384	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	570	ILE	0	-0.064	-0.035	16.526	-0.007	-0.007	0.000	0.000	0.000	0.000
98	C	571	PRO	0	0.003	-0.008	18.793	0.003	0.003	0.000	0.000	0.000	0.000
99	C	572	LEU	0	-0.031	0.000	13.553	-0.042	-0.042	0.000	0.000	0.000	0.000
100	C	573	GLN	0	0.032	0.024	14.970	0.030	0.030	0.000	0.000	0.000	0.000
101	C	574	ALA	0	0.045	0.008	15.243	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	575	GLY	0	-0.022	-0.012	11.854	-0.036	-0.036	0.000	0.000	0.000	0.000
103	C	576	GLU	-1	-0.805	-0.876	10.347	-0.517	-0.517	0.000	0.000	0.000	0.000
104	C	577	ARG	1	0.915	0.955	8.866	0.201	0.201	0.000	0.000	0.000	0.000
105	C	578	ILE	0	0.005	0.002	9.820	-0.131	-0.131	0.000	0.000	0.000	0.000
106	C	579	THR	0	-0.039	-0.057	6.007	0.119	0.119	0.000	0.000	0.000	0.000
107	C	580	SER	0	0.044	0.031	8.959	0.007	0.007	0.000	0.000	0.000	0.000
108	C	581	VAL	0	0.002	0.005	11.362	0.007	0.007	0.000	0.000	0.000	0.000
109	C	582	ALA	0	0.026	0.011	15.107	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	583	ALA	0	0.007	0.010	17.605	0.006	0.006	0.000	0.000	0.000	0.000
111	C	584	THR	0	-0.047	-0.026	21.376	0.006	0.006	0.000	0.000	0.000	0.000
112	C	585	PRO	0	0.042	0.008	24.388	0.003	0.003	0.000	0.000	0.000	0.000
113	C	586	VAL	0	-0.021	-0.003	27.091	0.006	0.006	0.000	0.000	0.000	0.000
114	C	587	ARG	1	0.837	0.925	22.961	0.155	0.155	0.000	0.000	0.000	0.000
115	C	588	VAL	0	0.019	0.021	20.985	0.000	0.000	0.000	0.000	0.000	0.000
116	C	589	ILE	0	-0.025	-0.022	16.025	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	590	VAL	0	0.027	0.010	14.704	0.000	0.000	0.000	0.000	0.000	0.000
118	C	591	GLY	0	0.041	0.021	11.655	0.005	0.005	0.000	0.000	0.000	0.000
119	C	592	THR	0	-0.025	-0.033	10.071	-0.016	-0.016	0.000	0.000	0.000	0.000
120	C	593	SER	0	0.079	0.037	6.144	-0.017	-0.017	0.000	0.000	0.000	0.000
121	C	594	LEU	0	-0.003	0.002	6.942	-0.247	-0.247	0.000	0.000	0.000	0.000
122	C	595	GLY	0	0.005	0.015	9.249	0.067	0.067	0.000	0.000	0.000	0.000
123	C	596	TYR	0	-0.079	-0.031	10.423	0.105	0.105	0.000	0.000	0.000	0.000
124	C	597	PHE	0	0.037	0.006	13.230	-0.009	-0.009	0.000	0.000	0.000	0.000
125	C	598	ARG	1	0.922	0.969	15.309	0.345	0.345	0.000	0.000	0.000	0.000
126	C	599	SER	0	0.003	0.010	18.236	0.000	0.000	0.000	0.000	0.000	0.000
127	C	600	PHE	0	0.016	-0.002	19.698	0.014	0.014	0.000	0.000	0.000	0.000
128	C	601	ASN	0	0.079	0.050	24.053	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	602	GLN	0	0.058	0.020	26.428	-0.009	-0.009	0.000	0.000	0.000	0.000
130	C	603	PHE	0	0.001	-0.001	27.944	0.006	0.006	0.000	0.000	0.000	0.000
131	C	604	GLY	0	0.041	0.036	26.070	0.005	0.005	0.000	0.000	0.000	0.000
132	C	605	VAL	0	-0.022	-0.023	26.677	-0.004	-0.004	0.000	0.000	0.000	0.000
133	C	606	PRO	0	-0.013	-0.006	24.679	-0.008	-0.008	0.000	0.000	0.000	0.000
134	C	607	PHE	0	-0.026	-0.026	24.439	0.011	0.011	0.000	0.000	0.000	0.000
135	C	608	ALA	0	0.010	0.007	22.368	0.004	0.004	0.000	0.000	0.000	0.000
136	C	609	VAL	0	-0.019	-0.017	18.624	-0.011	-0.011	0.000	0.000	0.000	0.000
137	C	610	GLU	-1	-0.775	-0.840	17.345	-0.293	-0.293	0.000	0.000	0.000	0.000
138	C	611	LYS	1	0.817	0.920	11.973	0.559	0.559	0.000	0.000	0.000	0.000
139	C	612	THR	0	-0.008	-0.016	11.554	0.047	0.047	0.000	0.000	0.000	0.000
140	C	613	SER	0	0.012	-0.024	8.996	-0.054	-0.054	0.000	0.000	0.000	0.000
141	C	614	PRO	0	-0.042	-0.017	5.323	0.071	0.071	0.000	0.000	0.000	0.000
142	C	615	ILE	0	-0.011	0.013	6.594	-0.031	-0.031	0.000	0.000	0.000	0.000
143	C	616	VAL	0	-0.011	0.004	3.006	-0.850	-0.272	0.089	-0.142	-0.525	0.000
144	C	617	ALA	0	0.015	0.013	5.959	0.146	0.146	0.000	0.000	0.000	0.000
145	C	618	LEU	0	-0.017	-0.002	9.043	0.036	0.036	0.000	0.000	0.000	0.000
146	C	619	THR	0	0.039	0.028	12.771	0.041	0.041	0.000	0.000	0.000	0.000
147	C	620	ALA	0	-0.010	-0.007	16.061	-0.005	-0.005	0.000	0.000	0.000	0.000
148	C	621	GLN	0	0.069	0.040	19.607	0.014	0.014	0.000	0.000	0.000	0.000
149	C	622	ASN	0	0.002	-0.006	23.181	0.002	0.002	0.000	0.000	0.000	0.000
150	C	623	TYR	0	0.046	0.031	25.281	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	624	ARG	1	0.852	0.945	22.221	0.146	0.146	0.000	0.000	0.000	0.000
152	C	625	VAL	0	-0.026	-0.023	16.669	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	626	PHE	0	0.010	0.002	14.279	0.001	0.001	0.000	0.000	0.000	0.000
154	C	627	SER	0	-0.018	-0.023	12.103	0.008	0.008	0.000	0.000	0.000	0.000
155	C	628	VAL	0	0.037	0.017	7.508	0.038	0.038	0.000	0.000	0.000	0.000
156	C	629	HIS	0	-0.024	-0.016	7.474	-0.083	-0.083	0.000	0.000	0.000	0.000
157	C	630	TYR	0	0.020	0.014	3.621	-2.147	0.638	0.432	-0.651	-2.567	-0.002
158	C	631	SER	0	0.000	0.002	5.596	-0.284	-0.284	0.000	0.000	0.000	0.000
159	C	632	GLN	0	-0.025	-0.032	5.973	0.312	0.312	0.000	0.000	0.000	0.000
160	C	633	PHE	0	-0.022	-0.003	7.158	0.088	0.088	0.000	0.000	0.000	0.000
161	C	634	HIS	0	0.028	0.006	10.530	0.052	0.052	0.000	0.000	0.000	0.000
162	C	635	GLY	0	0.024	0.036	7.546	0.039	0.039	0.000	0.000	0.000	0.000
163	C	636	LEU	0	0.021	-0.006	4.853	-0.109	-0.109	0.000	0.000	0.000	0.000
164	C	637	SER	0	-0.006	0.007	8.307	0.023	0.023	0.000	0.000	0.000	0.000
165	C	638	TYR	0	0.017	0.007	10.369	-0.076	-0.076	0.000	0.000	0.000	0.000
166	C	639	SER	0	-0.017	0.004	12.990	0.053	0.053	0.000	0.000	0.000	0.000
167	C	640	LEU	0	-0.026	-0.001	15.586	-0.007	-0.007	0.000	0.000	0.000	0.000
168	C	641	SER	0	-0.013	-0.014	18.692	0.015	0.015	0.000	0.000	0.000	0.000
169	C	642	GLU	-1	-0.812	-0.886	20.937	-0.151	-0.151	0.000	0.000	0.000	0.000
170	C	643	LEU	0	-0.009	-0.008	20.711	0.004	0.004	0.000	0.000	0.000	0.000
171	C	644	GLY	0	0.034	0.006	24.621	0.009	0.009	0.000	0.000	0.000	0.000
172	C	645	THR	0	-0.001	-0.012	28.378	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	646	SER	0	-0.002	0.020	31.017	0.000	0.000	0.000	0.000	0.000	0.000
174	C	647	SER	0	0.035	0.002	27.239	-0.005	-0.005	0.000	0.000	0.000	0.000
175	C	648	LYS	1	0.796	0.914	17.348	0.314	0.314	0.000	0.000	0.000	0.000
176	C	649	ARG	1	0.961	0.996	24.499	0.142	0.142	0.000	0.000	0.000	0.000
177	C	650	TYR	0	-0.077	-0.103	17.028	-0.013	-0.013	0.000	0.000	0.000	0.000
178	C	651	TYR	0	-0.077	-0.055	21.979	0.017	0.017	0.000	0.000	0.000	0.000
179	C	652	LYS	1	0.904	0.949	18.881	0.190	0.190	0.000	0.000	0.000	0.000
180	C	653	ARG	1	0.966	0.970	17.343	0.247	0.247	0.000	0.000	0.000	0.000
181	C	654	GLU	-1	-0.831	-0.885	12.378	-0.519	-0.519	0.000	0.000	0.000	0.000
182	C	655	CYS	0	-0.073	-0.018	14.594	0.028	0.028	0.000	0.000	0.000	0.000
183	C	656	PRO	0	0.108	0.028	14.312	-0.033	-0.033	0.000	0.000	0.000	0.000
184	C	657	LEU	0	-0.008	0.004	9.821	0.006	0.006	0.000	0.000	0.000	0.000
185	C	658	PRO	0	-0.031	-0.007	12.975	0.004	0.004	0.000	0.000	0.000	0.000
186	C	659	MET	0	-0.031	-0.003	8.962	0.016	0.016	0.000	0.000	0.000	0.000
187	C	660	SER	0	0.025	0.020	12.046	0.007	0.007	0.000	0.000	0.000	0.000
188	C	661	LEU	0	-0.028	-0.018	6.129	-0.041	-0.041	0.000	0.000	0.000	0.000
189	C	662	PRO	0	-0.008	0.000	7.048	0.067	0.067	0.000	0.000	0.000	0.000
190	C	663	ASN	0	-0.010	0.013	9.899	0.071	0.071	0.000	0.000	0.000	0.000
191	C	671	ASP	-1	-0.864	-0.943	16.086	0.114	0.114	0.000	0.000	0.000	0.000
192	C	672	ALA	0	0.013	0.006	18.002	0.020	0.020	0.000	0.000	0.000	0.000
193	C	673	ASN	0	-0.035	-0.015	15.503	-0.009	-0.009	0.000	0.000	0.000	0.000
194	C	674	LEU	0	0.049	0.023	12.407	-0.014	-0.014	0.000	0.000	0.000	0.000
195	C	675	ASP	-1	-0.875	-0.945	12.437	0.273	0.273	0.000	0.000	0.000	0.000
196	C	676	TYR	0	0.013	0.014	11.039	-0.015	-0.015	0.000	0.000	0.000	0.000
197	C	677	TYR	0	0.030	0.015	8.630	-0.073	-0.073	0.000	0.000	0.000	0.000
198	C	678	ASN	0	-0.045	-0.026	7.292	0.200	0.200	0.000	0.000	0.000	0.000
199	C	679	PHE	0	-0.055	-0.019	8.415	0.101	0.101	0.000	0.000	0.000	0.000
200	C	680	ASN	0	-0.069	-0.067	7.024	-0.276	-0.276	0.000	0.000	0.000	0.000
201	C	681	PRO	0	0.025	0.009	2.552	-0.868	-0.161	0.277	-0.222	-0.762	0.000
202	C	682	MET	0	-0.027	-0.013	2.212	-1.249	-0.211	2.501	-0.653	-2.886	-0.001
203	C	683	GLY	0	0.050	0.019	5.004	0.260	0.285	-0.001	-0.003	-0.021	0.000
204	C	684	ILE	0	-0.036	-0.013	7.064	0.112	0.112	0.000	0.000	0.000	0.000
205	C	685	LYS	1	0.879	0.979	9.977	0.107	0.107	0.000	0.000	0.000	0.000
206	C	686	SER	0	0.019	-0.007	13.073	0.005	0.005	0.000	0.000	0.000	0.000
207	C	687	LEU	0	-0.026	-0.006	11.409	-0.019	-0.019	0.000	0.000	0.000	0.000
208	C	688	PHE	0	0.010	0.005	14.938	0.002	0.002	0.000	0.000	0.000	0.000
209	C	689	PHE	0	-0.033	-0.013	18.179	-0.006	-0.006	0.000	0.000	0.000	0.000
210	C	690	SER	0	0.058	0.046	21.222	0.006	0.006	0.000	0.000	0.000	0.000
211	C	691	SER	0	0.029	0.004	24.203	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	692	TYR	0	0.008	0.010	26.175	0.004	0.004	0.000	0.000	0.000	0.000
213	C	693	GLY	0	-0.081	-0.032	25.171	0.000	0.000	0.000	0.000	0.000	0.000
214	C	694	ASP	-1	-0.855	-0.930	23.397	-0.147	-0.147	0.000	0.000	0.000	0.000
215	C	695	PRO	0	-0.045	-0.012	17.893	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	696	CYS	0	-0.025	-0.004	18.528	0.016	0.016	0.000	0.000	0.000	0.000
217	C	697	ILE	0	-0.019	-0.023	10.835	-0.030	-0.030	0.000	0.000	0.000	0.000
218	C	698	PHE	0	0.038	0.021	14.438	0.029	0.029	0.000	0.000	0.000	0.000
219	C	699	GLY	0	0.086	0.029	12.229	-0.030	-0.030	0.000	0.000	0.000	0.000
220	C	700	SER	0	0.030	0.005	11.316	0.011	0.011	0.000	0.000	0.000	0.000
221	C	701	ASP	-1	-0.909	-0.939	13.061	-0.130	-0.130	0.000	0.000	0.000	0.000
222	C	702	ASN	0	-0.024	0.002	15.855	0.003	0.003	0.000	0.000	0.000	0.000
223	C	703	THR	0	0.045	0.019	17.383	0.022	0.022	0.000	0.000	0.000	0.000
224	C	704	LEU	0	-0.044	-0.019	17.910	-0.026	-0.026	0.000	0.000	0.000	0.000
225	C	705	LEU	0	-0.018	-0.006	15.661	0.011	0.011	0.000	0.000	0.000	0.000
226	C	706	LEU	0	0.040	0.011	19.044	-0.017	-0.017	0.000	0.000	0.000	0.000
227	C	707	LEU	0	-0.034	-0.006	18.827	0.009	0.009	0.000	0.000	0.000	0.000
228	C	708	SER	0	0.031	0.016	21.358	0.006	0.006	0.000	0.000	0.000	0.000
229	C	709	LYS	1	0.893	0.906	25.108	0.092	0.092	0.000	0.000	0.000	0.000
230	C	710	TRP	0	0.012	-0.006	22.791	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	711	ARG	1	0.852	0.924	24.646	0.122	0.122	0.000	0.000	0.000	0.000
232	C	712	SER	0	0.021	0.016	27.582	0.003	0.003	0.000	0.000	0.000	0.000
233	C	713	PRO	0	-0.043	-0.034	25.799	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	714	GLU	-1	-0.916	-0.939	26.460	-0.097	-0.097	0.000	0.000	0.000	0.000
235	C	715	GLU	-1	-0.826	-0.900	28.706	-0.094	-0.094	0.000	0.000	0.000	0.000
236	C	716	SER	0	-0.039	-0.019	23.349	-0.005	-0.005	0.000	0.000	0.000	0.000
237	C	717	LYS	1	0.920	0.961	22.874	0.106	0.106	0.000	0.000	0.000	0.000
238	C	718	TRP	0	0.014	-0.004	16.219	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	719	LEU	0	-0.031	-0.016	21.330	0.010	0.010	0.000	0.000	0.000	0.000
240	C	720	PRO	0	0.040	0.016	21.399	-0.009	-0.009	0.000	0.000	0.000	0.000
241	C	721	ILE	0	-0.024	-0.010	22.738	0.010	0.010	0.000	0.000	0.000	0.000
242	C	722	LEU	0	0.048	0.016	23.654	0.006	0.006	0.000	0.000	0.000	0.000
243	C	723	ASP	-1	-0.776	-0.876	22.512	-0.073	-0.073	0.000	0.000	0.000	0.000
244	C	724	SER	0	-0.049	-0.050	21.148	0.010	0.010	0.000	0.000	0.000	0.000
245	C	725	ASN	0	-0.009	-0.024	20.144	0.013	0.013	0.000	0.000	0.000	0.000
246	C	726	MET	0	0.035	0.023	24.204	0.010	0.010	0.000	0.000	0.000	0.000
247	C	727	GLU	-1	-0.827	-0.907	27.128	-0.043	-0.043	0.000	0.000	0.000	0.000
248	C	728	ILE	0	0.020	0.007	24.488	0.004	0.004	0.000	0.000	0.000	0.000
249	C	729	TRP	0	-0.046	-0.013	28.397	0.003	0.003	0.000	0.000	0.000	0.000
250	C	730	LYS	1	0.804	0.878	30.148	0.046	0.046	0.000	0.000	0.000	0.000
251	C	731	MET	0	-0.045	-0.012	31.000	0.001	0.001	0.000	0.000	0.000	0.000
252	C	732	SER	0	-0.040	-0.005	30.788	0.002	0.002	0.000	0.000	0.000	0.000
253	C	733	GLY	0	-0.043	-0.026	33.593	0.004	0.004	0.000	0.000	0.000	0.000
254	C	734	GLY	0	-0.003	0.009	34.070	0.002	0.002	0.000	0.000	0.000	0.000
255	C	735	LYS	1	0.833	0.913	33.479	0.004	0.004	0.000	0.000	0.000	0.000
256	C	736	GLU	-1	-0.820	-0.915	28.734	-0.005	-0.005	0.000	0.000	0.000	0.000
257	C	737	THR	0	0.001	0.008	29.179	0.004	0.004	0.000	0.000	0.000	0.000
258	C	738	THR	0	-0.008	-0.001	24.622	-0.003	-0.003	0.000	0.000	0.000	0.000
259	C	739	ASP	-1	-0.946	-0.973	25.165	0.026	0.026	0.000	0.000	0.000	0.000
260	C	740	ILE	0	-0.036	-0.031	25.956	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	741	HIS	0	0.039	0.028	20.468	-0.011	-0.011	0.000	0.000	0.000	0.000
262	C	742	VAL	0	0.035	0.022	21.519	0.000	0.000	0.000	0.000	0.000	0.000
263	C	743	TRP	0	-0.054	-0.043	14.838	-0.013	-0.013	0.000	0.000	0.000	0.000
264	C	744	PRO	0	-0.027	0.003	17.306	0.006	0.006	0.000	0.000	0.000	0.000
265	C	745	LEU	0	-0.040	-0.019	19.455	-0.010	-0.010	0.000	0.000	0.000	0.000
266	C	746	ALA	0	0.005	-0.010	21.224	-0.012	-0.012	0.000	0.000	0.000	0.000
267	C	747	LEU	0	-0.020	-0.009	22.843	0.004	0.004	0.000	0.000	0.000	0.000
268	C	748	ALA	0	0.019	0.003	24.603	-0.005	-0.005	0.000	0.000	0.000	0.000
269	C	749	TYR	0	-0.053	-0.039	28.232	0.005	0.005	0.000	0.000	0.000	0.000
270	C	750	ASP	-1	-0.872	-0.939	29.998	-0.073	-0.073	0.000	0.000	0.000	0.000
271	C	751	THR	0	-0.011	-0.020	29.545	0.000	0.000	0.000	0.000	0.000	0.000
272	C	752	LEU	0	-0.055	-0.033	22.059	-0.011	-0.011	0.000	0.000	0.000	0.000
273	C	753	ASN	0	0.057	0.034	25.283	0.011	0.011	0.000	0.000	0.000	0.000
274	C	754	CYS	0	-0.052	-0.035	23.628	-0.010	-0.010	0.000	0.000	0.000	0.000
275	C	755	ILE	0	0.032	0.018	23.321	0.008	0.008	0.000	0.000	0.000	0.000
276	C	756	LEU	0	0.019	0.009	23.757	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	757	VAL	0	-0.030	-0.018	21.540	0.007	0.007	0.000	0.000	0.000	0.000
278	C	758	LYS	1	0.986	0.990	24.734	0.012	0.012	0.000	0.000	0.000	0.000
279	C	759	GLY	0	0.018	0.009	25.682	0.003	0.003	0.000	0.000	0.000	0.000
280	C	760	LYS	1	0.951	0.972	23.291	-0.079	-0.079	0.000	0.000	0.000	0.000
281	C	761	HIS	1	0.836	0.902	19.214	-0.071	-0.071	0.000	0.000	0.000	0.000
282	C	762	ILE	0	0.018	0.011	14.471	-0.009	-0.009	0.000	0.000	0.000	0.000
283	C	763	TRP	0	-0.022	-0.017	16.087	-0.021	-0.021	0.000	0.000	0.000	0.000
284	C	764	PRO	0	0.016	0.023	18.894	0.016	0.016	0.000	0.000	0.000	0.000
285	C	765	GLU	-1	-0.844	-0.920	21.377	0.049	0.049	0.000	0.000	0.000	0.000
286	C	766	PHE	0	-0.045	0.026	23.103	-0.008	-0.008	0.000	0.000	0.000	0.000
287	C	767	PRO	0	0.000	-0.021	27.220	0.007	0.007	0.000	0.000	0.000	0.000
288	C	768	LEU	0	0.025	0.005	24.122	0.001	0.001	0.000	0.000	0.000	0.000
289	C	769	PRO	0	-0.029	-0.015	26.427	0.000	0.000	0.000	0.000	0.000	0.000
290	C	770	LEU	0	0.028	0.010	28.739	-0.005	-0.005	0.000	0.000	0.000	0.000
291	C	771	PRO	0	-0.007	-0.004	28.000	0.001	0.001	0.000	0.000	0.000	0.000
292	C	772	SER	0	-0.063	-0.028	28.026	0.007	0.007	0.000	0.000	0.000	0.000
293	C	773	GLU	-1	-0.870	-0.924	28.493	-0.069	-0.069	0.000	0.000	0.000	0.000
294	C	774	MET	0	-0.084	-0.030	25.529	0.004	0.004	0.000	0.000	0.000	0.000
295	C	775	GLU	-1	-0.839	-0.917	29.094	-0.060	-0.060	0.000	0.000	0.000	0.000
296	C	776	ILE	0	-0.071	-0.023	27.285	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:474:PHE)