FMO DATABASE

FMODB ID: 6NN3Z

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	OptAll
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	-4576933.082266
FMO2-HF: Nuclear repulsion	4458026.216226
FMO2-HF: Total energy	-118906.86604
FMO2-MP2: Total energy	-119254.025094

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.
-12.854	0.262	9.215	-5.077	-17.253	-0.009

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 : 0.020 / q_NPA : -0.003

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	0.050	0.017	2.691	-6.349	-0.436	4.009	-2.543	-7.379	-0.003
4	C	477	MET	0	-0.038	-0.013	3.943	-0.215	0.048	0.018	0.021	-0.302	0.001
5	C	478	PRO	0	-0.003	-0.006	6.352	-0.284	-0.284	0.000	0.000	0.000	0.000
6	C	479	PHE	0	0.046	0.041	7.214	0.053	0.053	0.000	0.000	0.000	0.000
7	C	480	SER	0	0.001	-0.016	9.068	0.045	0.045	0.000	0.000	0.000	0.000
8	C	481	PRO	0	0.005	0.011	12.735	0.003	0.003	0.000	0.000	0.000	0.000
9	C	482	ALA	0	0.077	0.055	14.550	0.028	0.028	0.000	0.000	0.000	0.000
10	C	483	GLY	0	0.038	0.045	14.369	0.030	0.030	0.000	0.000	0.000	0.000
11	C	484	THR	0	-0.019	-0.017	14.336	-0.013	-0.013	0.000	0.000	0.000	0.000
12	C	485	PRO	0	0.024	0.019	13.819	0.001	0.001	0.000	0.000	0.000	0.000
13	C	486	PHE	0	0.012	-0.007	15.582	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	487	GLY	0	0.016	0.025	17.431	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	488	PHE	0	-0.034	-0.016	18.897	0.008	0.008	0.000	0.000	0.000	0.000
16	C	489	THR	0	-0.005	-0.004	21.725	-0.012	-0.012	0.000	0.000	0.000	0.000
17	C	490	ASP	-1	-0.784	-0.892	22.508	0.067	0.067	0.000	0.000	0.000	0.000
18	C	491	ARG	1	0.921	0.978	23.062	-0.019	-0.019	0.000	0.000	0.000	0.000
19	C	492	ARG	1	0.846	0.932	14.549	0.081	0.081	0.000	0.000	0.000	0.000
20	C	493	TYR	0	0.022	-0.026	18.949	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	494	LEU	0	-0.058	-0.030	16.859	-0.010	-0.010	0.000	0.000	0.000	0.000
22	C	495	THR	0	-0.068	-0.057	15.996	-0.029	-0.029	0.000	0.000	0.000	0.000
23	C	496	MET	0	-0.022	-0.006	17.964	0.024	0.024	0.000	0.000	0.000	0.000
24	C	497	ASN	0	0.001	-0.008	19.429	-0.014	-0.014	0.000	0.000	0.000	0.000
25	C	498	GLU	-1	-0.822	-0.921	22.029	-0.102	-0.102	0.000	0.000	0.000	0.000
26	C	499	VAL	0	-0.052	-0.011	25.244	0.008	0.008	0.000	0.000	0.000	0.000
27	C	500	GLY	0	0.011	-0.003	25.231	0.009	0.009	0.000	0.000	0.000	0.000
28	C	501	TYR	0	-0.013	0.000	22.827	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	502	VAL	0	0.021	0.012	20.898	0.005	0.005	0.000	0.000	0.000	0.000
30	C	503	SER	0	-0.033	-0.010	21.111	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	504	THR	0	0.008	-0.001	19.472	0.002	0.002	0.000	0.000	0.000	0.000
32	C	505	VAL	0	0.006	-0.008	22.560	0.007	0.007	0.000	0.000	0.000	0.000
33	C	506	LYS	1	0.814	0.907	21.121	-0.073	-0.073	0.000	0.000	0.000	0.000
34	C	507	ASN	0	-0.019	-0.028	25.158	0.004	0.004	0.000	0.000	0.000	0.000
35	C	508	SER	0	-0.032	-0.034	28.448	0.005	0.005	0.000	0.000	0.000	0.000
36	C	509	GLU	-1	-0.905	-0.928	29.654	0.022	0.022	0.000	0.000	0.000	0.000
37	C	510	GLN	0	-0.103	-0.054	26.957	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	511	TYR	0	-0.035	-0.011	20.792	0.009	0.009	0.000	0.000	0.000	0.000
39	C	512	SER	0	-0.004	-0.017	25.426	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	513	ILE	0	-0.064	-0.025	22.086	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	514	THR	0	-0.007	-0.006	25.174	0.004	0.004	0.000	0.000	0.000	0.000
42	C	515	VAL	0	-0.045	-0.015	24.858	-0.007	-0.007	0.000	0.000	0.000	0.000
43	C	516	SER	0	0.012	-0.030	26.442	0.005	0.005	0.000	0.000	0.000	0.000
44	C	517	PHE	0	-0.027	-0.030	27.228	-0.007	-0.007	0.000	0.000	0.000	0.000
45	C	518	PHE	0	0.005	0.002	25.311	0.007	0.007	0.000	0.000	0.000	0.000
46	C	519	ASP	-1	-0.852	-0.922	30.710	-0.046	-0.046	0.000	0.000	0.000	0.000
47	C	520	VAL	0	-0.007	-0.022	33.396	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	521	GLY	0	-0.007	0.013	35.125	0.002	0.002	0.000	0.000	0.000	0.000
49	C	522	ARG	1	0.811	0.897	31.739	0.067	0.067	0.000	0.000	0.000	0.000
50	C	523	PHE	0	-0.015	0.001	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	524	ARG	1	0.878	0.923	33.293	0.044	0.044	0.000	0.000	0.000	0.000
52	C	525	GLU	-1	-0.843	-0.885	30.677	-0.040	-0.040	0.000	0.000	0.000	0.000
53	C	526	TYR	0	-0.031	-0.008	27.959	0.002	0.002	0.000	0.000	0.000	0.000
54	C	527	HIS	0	0.021	0.007	29.197	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	528	PHE	0	-0.038	-0.032	24.516	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	529	GLU	-1	-0.727	-0.817	28.108	-0.010	-0.010	0.000	0.000	0.000	0.000
57	C	530	ASP	-1	-0.820	-0.924	22.588	-0.056	-0.056	0.000	0.000	0.000	0.000
58	C	531	LEU	0	0.007	0.001	25.878	0.007	0.007	0.000	0.000	0.000	0.000
59	C	532	PHE	0	-0.059	-0.041	22.482	0.002	0.002	0.000	0.000	0.000	0.000
60	C	533	GLY	0	0.030	0.027	20.896	0.002	0.002	0.000	0.000	0.000	0.000
61	C	534	TYR	0	-0.080	-0.037	18.494	-0.003	-0.003	0.000	0.000	0.000	0.000
62	C	535	ASP	-1	-0.794	-0.869	13.838	-0.101	-0.101	0.000	0.000	0.000	0.000
63	C	536	LEU	0	-0.058	-0.005	10.835	-0.024	-0.024	0.000	0.000	0.000	0.000
64	C	537	CYS	0	-0.057	-0.036	14.756	0.031	0.031	0.000	0.000	0.000	0.000
65	C	538	PHE	0	0.050	0.015	16.078	-0.026	-0.026	0.000	0.000	0.000	0.000
66	C	539	LEU	0	0.044	0.038	18.531	0.012	0.012	0.000	0.000	0.000	0.000
67	C	540	ASN	0	-0.008	-0.005	21.951	0.003	0.003	0.000	0.000	0.000	0.000
68	C	541	GLU	-1	-0.739	-0.857	24.583	-0.073	-0.073	0.000	0.000	0.000	0.000
69	C	542	LYS	1	0.800	0.886	27.610	0.091	0.091	0.000	0.000	0.000	0.000
70	C	543	GLY	0	0.069	0.037	27.005	0.006	0.006	0.000	0.000	0.000	0.000
71	C	544	THR	0	-0.023	0.002	22.175	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	545	LEU	0	-0.047	-0.017	18.514	0.005	0.005	0.000	0.000	0.000	0.000
73	C	546	PHE	0	0.043	0.014	19.110	-0.005	-0.005	0.000	0.000	0.000	0.000
74	C	547	GLY	0	0.034	-0.001	16.902	-0.008	-0.008	0.000	0.000	0.000	0.000
75	C	548	GLN	0	-0.037	-0.015	15.924	0.001	0.001	0.000	0.000	0.000	0.000
76	C	549	SER	0	-0.049	-0.061	11.190	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	550	LYS	1	0.923	0.940	12.930	-0.102	-0.102	0.000	0.000	0.000	0.000
78	C	551	THR	0	0.016	0.006	14.809	-0.008	-0.008	0.000	0.000	0.000	0.000
79	C	552	GLY	0	0.044	0.031	16.289	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	553	GLN	0	-0.044	-0.010	17.227	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	554	ILE	0	-0.013	-0.016	17.946	-0.007	-0.007	0.000	0.000	0.000	0.000
82	C	555	GLN	0	0.029	0.003	20.581	0.016	0.016	0.000	0.000	0.000	0.000
83	C	556	TYR	0	-0.005	-0.001	22.805	-0.011	-0.011	0.000	0.000	0.000	0.000
84	C	557	ARG	1	0.939	0.960	25.012	0.073	0.073	0.000	0.000	0.000	0.000
85	C	558	PRO	0	-0.009	-0.002	27.512	-0.004	-0.004	0.000	0.000	0.000	0.000
86	C	559	HIS	0	-0.051	-0.022	26.732	0.007	0.007	0.000	0.000	0.000	0.000
87	C	560	ASP	-1	-0.832	-0.917	31.374	-0.050	-0.050	0.000	0.000	0.000	0.000
88	C	561	SER	0	-0.010	-0.012	34.583	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	562	ILE	0	-0.073	-0.023	36.856	0.001	0.001	0.000	0.000	0.000	0.000
90	C	563	HIS	0	-0.057	-0.030	33.318	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	564	SER	0	0.008	0.005	33.594	0.000	0.000	0.000	0.000	0.000	0.000
92	C	565	ASN	0	0.022	0.004	29.435	-0.008	-0.008	0.000	0.000	0.000	0.000
93	C	566	TRP	0	-0.054	-0.018	23.067	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	567	THR	0	0.034	0.007	24.992	-0.006	-0.006	0.000	0.000	0.000	0.000
95	C	568	LYS	1	0.811	0.916	22.445	0.130	0.130	0.000	0.000	0.000	0.000
96	C	569	ILE	0	0.042	0.025	20.897	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	570	ILE	0	-0.051	-0.019	16.229	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	571	PRO	0	0.016	-0.003	18.333	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	572	LEU	0	-0.021	0.008	13.066	-0.040	-0.040	0.000	0.000	0.000	0.000
100	C	573	GLN	0	0.044	0.021	14.571	0.021	0.021	0.000	0.000	0.000	0.000
101	C	574	ALA	0	0.030	0.006	14.956	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	575	GLY	0	0.010	0.009	11.873	-0.029	-0.029	0.000	0.000	0.000	0.000
103	C	576	GLU	-1	-0.817	-0.883	10.389	-0.491	-0.491	0.000	0.000	0.000	0.000
104	C	577	ARG	1	0.904	0.948	8.678	0.257	0.257	0.000	0.000	0.000	0.000
105	C	578	ILE	0	0.013	0.013	9.650	-0.112	-0.112	0.000	0.000	0.000	0.000
106	C	579	THR	0	-0.053	-0.060	5.582	0.114	0.114	0.000	0.000	0.000	0.000
107	C	580	SER	0	0.016	0.005	8.477	0.002	0.002	0.000	0.000	0.000	0.000
108	C	581	VAL	0	0.001	-0.003	10.963	0.013	0.013	0.000	0.000	0.000	0.000
109	C	582	ALA	0	0.004	0.010	14.743	0.001	0.001	0.000	0.000	0.000	0.000
110	C	583	ALA	0	0.019	0.012	17.462	0.008	0.008	0.000	0.000	0.000	0.000
111	C	584	THR	0	-0.030	-0.016	21.306	0.006	0.006	0.000	0.000	0.000	0.000
112	C	585	PRO	0	0.052	0.013	24.409	0.002	0.002	0.000	0.000	0.000	0.000
113	C	586	VAL	0	-0.031	-0.008	26.936	0.006	0.006	0.000	0.000	0.000	0.000
114	C	587	ARG	1	0.793	0.899	22.778	0.135	0.135	0.000	0.000	0.000	0.000
115	C	588	VAL	0	0.028	0.026	20.824	0.000	0.000	0.000	0.000	0.000	0.000
116	C	589	ILE	0	-0.034	-0.022	15.832	0.001	0.001	0.000	0.000	0.000	0.000
117	C	590	VAL	0	0.033	0.014	14.164	0.000	0.000	0.000	0.000	0.000	0.000
118	C	591	GLY	0	0.032	0.015	11.280	0.011	0.011	0.000	0.000	0.000	0.000
119	C	592	THR	0	-0.010	-0.023	9.490	-0.020	-0.020	0.000	0.000	0.000	0.000
120	C	593	SER	0	0.060	0.031	5.832	-0.043	-0.043	0.000	0.000	0.000	0.000
121	C	594	LEU	0	0.025	0.016	6.710	-0.229	-0.229	0.000	0.000	0.000	0.000
122	C	595	GLY	0	0.011	0.022	8.810	0.057	0.057	0.000	0.000	0.000	0.000
123	C	596	TYR	0	-0.085	-0.048	9.888	0.104	0.104	0.000	0.000	0.000	0.000
124	C	597	PHE	0	0.052	0.024	12.455	-0.023	-0.023	0.000	0.000	0.000	0.000
125	C	598	ARG	1	0.869	0.932	14.804	0.342	0.342	0.000	0.000	0.000	0.000
126	C	599	SER	0	-0.029	-0.016	17.703	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	600	PHE	0	0.028	0.009	19.581	0.012	0.012	0.000	0.000	0.000	0.000
128	C	601	ASN	0	0.062	0.040	23.765	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	602	GLN	0	0.044	0.014	25.847	-0.008	-0.008	0.000	0.000	0.000	0.000
130	C	603	PHE	0	0.012	0.010	27.422	0.003	0.003	0.000	0.000	0.000	0.000
131	C	604	GLY	0	0.039	0.032	25.486	0.003	0.003	0.000	0.000	0.000	0.000
132	C	605	VAL	0	0.011	0.000	26.535	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	606	PRO	0	-0.023	-0.016	24.614	-0.007	-0.007	0.000	0.000	0.000	0.000
134	C	607	PHE	0	-0.017	-0.021	24.239	0.010	0.010	0.000	0.000	0.000	0.000
135	C	608	ALA	0	0.009	0.008	22.150	0.005	0.005	0.000	0.000	0.000	0.000
136	C	609	VAL	0	-0.013	-0.010	18.139	-0.013	-0.013	0.000	0.000	0.000	0.000
137	C	610	GLU	-1	-0.779	-0.841	17.361	-0.251	-0.251	0.000	0.000	0.000	0.000
138	C	611	LYS	1	0.797	0.887	11.726	0.516	0.516	0.000	0.000	0.000	0.000
139	C	612	THR	0	-0.007	0.005	11.192	0.046	0.046	0.000	0.000	0.000	0.000
140	C	613	SER	0	0.023	-0.033	8.655	-0.062	-0.062	0.000	0.000	0.000	0.000
141	C	614	PRO	0	-0.061	-0.025	5.122	0.078	0.078	0.000	0.000	0.000	0.000
142	C	615	ILE	0	-0.016	0.015	6.178	0.021	0.021	0.000	0.000	0.000	0.000
143	C	616	VAL	0	-0.030	-0.012	2.837	-1.267	-0.454	0.322	-0.270	-0.865	0.001
144	C	617	ALA	0	0.014	0.017	5.663	0.080	0.080	0.000	0.000	0.000	0.000
145	C	618	LEU	0	-0.016	-0.013	8.902	0.034	0.034	0.000	0.000	0.000	0.000
146	C	619	THR	0	0.026	0.027	12.663	0.032	0.032	0.000	0.000	0.000	0.000
147	C	620	ALA	0	-0.005	-0.009	16.030	-0.003	-0.003	0.000	0.000	0.000	0.000
148	C	621	GLN	0	0.071	0.043	19.639	0.012	0.012	0.000	0.000	0.000	0.000
149	C	622	ASN	0	0.010	-0.002	23.295	0.002	0.002	0.000	0.000	0.000	0.000
150	C	623	TYR	0	0.041	0.029	25.135	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	624	ARG	1	0.844	0.927	22.163	0.121	0.121	0.000	0.000	0.000	0.000
152	C	625	VAL	0	-0.007	-0.009	16.468	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	626	PHE	0	-0.006	0.003	14.211	0.002	0.002	0.000	0.000	0.000	0.000
154	C	627	SER	0	-0.014	-0.019	11.716	0.005	0.005	0.000	0.000	0.000	0.000
155	C	628	VAL	0	0.026	0.014	7.483	0.044	0.044	0.000	0.000	0.000	0.000
156	C	629	HIS	0	-0.003	-0.008	7.022	-0.077	-0.077	0.000	0.000	0.000	0.000
157	C	630	TYR	0	0.018	0.007	3.309	-3.866	0.575	1.259	-1.257	-4.443	-0.005
158	C	631	SER	0	-0.004	-0.015	5.309	-0.504	-0.434	-0.001	-0.001	-0.067	0.000
159	C	632	GLN	0	-0.030	-0.035	5.923	0.257	0.257	0.000	0.000	0.000	0.000
160	C	633	PHE	0	0.000	0.005	7.087	0.055	0.055	0.000	0.000	0.000	0.000
161	C	634	HIS	0	0.027	0.022	9.999	0.040	0.040	0.000	0.000	0.000	0.000
162	C	635	GLY	0	0.026	0.038	6.838	0.032	0.032	0.000	0.000	0.000	0.000
163	C	636	LEU	0	0.018	-0.001	5.026	-0.034	-0.034	0.000	0.000	0.000	0.000
164	C	637	SER	0	-0.025	0.004	8.374	-0.026	-0.026	0.000	0.000	0.000	0.000
165	C	638	TYR	0	0.015	-0.010	10.269	-0.059	-0.059	0.000	0.000	0.000	0.000
166	C	639	SER	0	-0.019	-0.002	12.859	0.040	0.040	0.000	0.000	0.000	0.000
167	C	640	LEU	0	-0.013	0.001	15.382	-0.008	-0.008	0.000	0.000	0.000	0.000
168	C	641	SER	0	-0.023	-0.013	18.605	0.009	0.009	0.000	0.000	0.000	0.000
169	C	642	GLU	-1	-0.804	-0.884	20.691	-0.128	-0.128	0.000	0.000	0.000	0.000
170	C	643	LEU	0	-0.006	0.009	20.412	0.005	0.005	0.000	0.000	0.000	0.000
171	C	644	GLY	0	0.053	0.015	24.461	0.007	0.007	0.000	0.000	0.000	0.000
172	C	645	THR	0	-0.002	-0.015	28.252	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	646	SER	0	-0.002	0.017	30.259	0.001	0.001	0.000	0.000	0.000	0.000
174	C	647	SER	0	0.043	0.006	26.834	-0.005	-0.005	0.000	0.000	0.000	0.000
175	C	648	LYS	1	0.802	0.920	16.931	0.276	0.276	0.000	0.000	0.000	0.000
176	C	649	ARG	1	0.950	0.992	23.876	0.116	0.116	0.000	0.000	0.000	0.000
177	C	650	TYR	0	-0.057	-0.091	17.083	-0.016	-0.016	0.000	0.000	0.000	0.000
178	C	651	TYR	0	-0.063	-0.054	21.674	0.015	0.015	0.000	0.000	0.000	0.000
179	C	652	LYS	1	0.873	0.939	18.546	0.157	0.157	0.000	0.000	0.000	0.000
180	C	653	ARG	1	0.967	0.978	16.917	0.219	0.219	0.000	0.000	0.000	0.000
181	C	654	GLU	-1	-0.783	-0.852	12.380	-0.430	-0.430	0.000	0.000	0.000	0.000
182	C	655	CYS	0	-0.045	-0.007	14.177	0.019	0.019	0.000	0.000	0.000	0.000
183	C	656	PRO	0	0.094	0.024	14.203	-0.022	-0.022	0.000	0.000	0.000	0.000
184	C	657	LEU	0	0.005	0.006	9.802	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	658	PRO	0	-0.041	-0.003	12.983	0.008	0.008	0.000	0.000	0.000	0.000
186	C	659	MET	0	-0.022	0.001	9.480	0.005	0.005	0.000	0.000	0.000	0.000
187	C	660	SER	0	-0.006	-0.024	11.763	0.005	0.005	0.000	0.000	0.000	0.000
188	C	661	LEU	0	-0.013	0.003	6.028	-0.040	-0.040	0.000	0.000	0.000	0.000
189	C	662	PRO	0	-0.011	0.000	7.027	0.061	0.061	0.000	0.000	0.000	0.000
190	C	663	ASN	0	-0.015	0.010	9.824	0.077	0.077	0.000	0.000	0.000	0.000
191	C	671	ASP	-1	-0.798	-0.910	15.992	0.106	0.106	0.000	0.000	0.000	0.000
192	C	672	ALA	0	-0.007	-0.004	17.722	0.020	0.020	0.000	0.000	0.000	0.000
193	C	673	ASN	0	-0.011	-0.018	15.466	-0.023	-0.023	0.000	0.000	0.000	0.000
194	C	674	LEU	0	0.021	0.017	12.234	-0.016	-0.016	0.000	0.000	0.000	0.000
195	C	675	ASP	-1	-0.843	-0.928	12.417	0.191	0.191	0.000	0.000	0.000	0.000
196	C	676	TYR	0	-0.003	0.008	10.796	-0.021	-0.021	0.000	0.000	0.000	0.000
197	C	677	TYR	0	0.028	0.006	8.710	-0.071	-0.071	0.000	0.000	0.000	0.000
198	C	678	ASN	0	-0.052	-0.026	7.377	0.158	0.158	0.000	0.000	0.000	0.000
199	C	679	PHE	0	-0.040	-0.016	8.144	0.067	0.067	0.000	0.000	0.000	0.000
200	C	680	ASN	0	-0.050	-0.040	6.743	-0.304	-0.304	0.000	0.000	0.000	0.000
201	C	681	PRO	0	0.019	0.004	2.450	-0.921	-0.205	0.407	-0.255	-0.868	-0.001
202	C	682	MET	0	-0.029	-0.015	2.157	-0.878	-0.001	3.202	-0.770	-3.309	-0.002
203	C	683	GLY	0	0.027	0.015	5.068	0.246	0.269	-0.001	-0.002	-0.020	0.000
204	C	684	ILE	0	-0.037	-0.016	7.256	0.099	0.099	0.000	0.000	0.000	0.000
205	C	685	LYS	1	0.866	0.953	10.172	0.072	0.072	0.000	0.000	0.000	0.000
206	C	686	SER	0	0.005	-0.019	13.236	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	687	LEU	0	-0.017	0.000	11.379	-0.004	-0.004	0.000	0.000	0.000	0.000
208	C	688	PHE	0	0.010	0.007	14.835	-0.002	-0.002	0.000	0.000	0.000	0.000
209	C	689	PHE	0	-0.027	-0.020	18.152	-0.006	-0.006	0.000	0.000	0.000	0.000
210	C	690	SER	0	0.066	0.038	21.231	0.004	0.004	0.000	0.000	0.000	0.000
211	C	691	SER	0	-0.019	-0.020	24.253	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	692	TYR	0	0.035	0.029	26.206	0.004	0.004	0.000	0.000	0.000	0.000
213	C	693	GLY	0	-0.067	-0.031	25.397	0.001	0.001	0.000	0.000	0.000	0.000
214	C	694	ASP	-1	-0.832	-0.910	23.548	-0.118	-0.118	0.000	0.000	0.000	0.000
215	C	695	PRO	0	-0.031	-0.005	17.909	0.000	0.000	0.000	0.000	0.000	0.000
216	C	696	CYS	0	-0.025	0.003	18.505	0.018	0.018	0.000	0.000	0.000	0.000
217	C	697	ILE	0	-0.015	-0.017	11.082	-0.026	-0.026	0.000	0.000	0.000	0.000
218	C	698	PHE	0	0.052	0.032	14.556	0.024	0.024	0.000	0.000	0.000	0.000
219	C	699	GLY	0	0.086	0.024	12.515	-0.037	-0.037	0.000	0.000	0.000	0.000
220	C	700	SER	0	0.001	-0.022	10.816	0.001	0.001	0.000	0.000	0.000	0.000
221	C	701	ASP	-1	-0.823	-0.864	12.994	-0.089	-0.089	0.000	0.000	0.000	0.000
222	C	702	ASN	0	-0.022	0.001	16.070	0.002	0.002	0.000	0.000	0.000	0.000
223	C	703	THR	0	0.012	0.005	17.889	0.013	0.013	0.000	0.000	0.000	0.000
224	C	704	LEU	0	-0.035	-0.016	18.076	-0.021	-0.021	0.000	0.000	0.000	0.000
225	C	705	LEU	0	-0.011	-0.007	15.778	0.010	0.010	0.000	0.000	0.000	0.000
226	C	706	LEU	0	0.036	0.008	19.097	-0.015	-0.015	0.000	0.000	0.000	0.000
227	C	707	LEU	0	-0.042	-0.021	18.925	0.007	0.007	0.000	0.000	0.000	0.000
228	C	708	SER	0	0.012	0.003	21.355	0.004	0.004	0.000	0.000	0.000	0.000
229	C	709	LYS	1	0.881	0.894	24.916	0.072	0.072	0.000	0.000	0.000	0.000
230	C	710	TRP	0	-0.018	-0.023	22.734	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	711	ARG	1	0.816	0.902	24.519	0.101	0.101	0.000	0.000	0.000	0.000
232	C	712	SER	0	0.024	0.022	27.601	0.002	0.002	0.000	0.000	0.000	0.000
233	C	713	PRO	0	-0.041	-0.030	26.037	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	714	GLU	-1	-0.917	-0.945	26.628	-0.076	-0.076	0.000	0.000	0.000	0.000
235	C	715	GLU	-1	-0.790	-0.874	28.702	-0.074	-0.074	0.000	0.000	0.000	0.000
236	C	716	SER	0	-0.060	-0.026	23.437	-0.003	-0.003	0.000	0.000	0.000	0.000
237	C	717	LYS	1	0.904	0.942	22.956	0.081	0.081	0.000	0.000	0.000	0.000
238	C	718	TRP	0	0.014	0.009	16.045	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	719	LEU	0	-0.017	-0.002	21.217	0.010	0.010	0.000	0.000	0.000	0.000
240	C	720	PRO	0	0.024	0.007	21.516	-0.009	-0.009	0.000	0.000	0.000	0.000
241	C	721	ILE	0	-0.033	-0.023	22.695	0.008	0.008	0.000	0.000	0.000	0.000
242	C	722	LEU	0	0.063	0.033	23.670	0.004	0.004	0.000	0.000	0.000	0.000
243	C	723	ASP	-1	-0.784	-0.881	22.736	-0.049	-0.049	0.000	0.000	0.000	0.000
244	C	724	SER	0	-0.033	-0.041	21.174	0.008	0.008	0.000	0.000	0.000	0.000
245	C	725	ASN	0	-0.024	-0.029	20.276	0.010	0.010	0.000	0.000	0.000	0.000
246	C	726	MET	0	0.042	0.010	24.259	0.008	0.008	0.000	0.000	0.000	0.000
247	C	727	GLU	-1	-0.850	-0.903	27.072	-0.032	-0.032	0.000	0.000	0.000	0.000
248	C	728	ILE	0	0.022	0.006	24.389	0.003	0.003	0.000	0.000	0.000	0.000
249	C	729	TRP	0	-0.060	-0.019	28.287	0.002	0.002	0.000	0.000	0.000	0.000
250	C	730	LYS	1	0.842	0.898	30.077	0.033	0.033	0.000	0.000	0.000	0.000
251	C	731	MET	0	-0.045	-0.012	30.689	0.001	0.001	0.000	0.000	0.000	0.000
252	C	732	SER	0	-0.031	-0.018	30.889	0.001	0.001	0.000	0.000	0.000	0.000
253	C	733	GLY	0	-0.021	-0.014	33.607	0.003	0.003	0.000	0.000	0.000	0.000
254	C	734	GLY	0	-0.016	-0.002	34.020	0.002	0.002	0.000	0.000	0.000	0.000
255	C	735	LYS	1	0.801	0.889	33.085	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	736	GLU	-1	-0.815	-0.896	28.777	0.007	0.007	0.000	0.000	0.000	0.000
257	C	737	THR	0	-0.010	-0.008	28.506	0.002	0.002	0.000	0.000	0.000	0.000
258	C	738	THR	0	0.002	0.002	24.456	-0.003	-0.003	0.000	0.000	0.000	0.000
259	C	739	ASP	-1	-0.947	-0.965	24.750	0.025	0.025	0.000	0.000	0.000	0.000
260	C	740	ILE	0	-0.036	-0.022	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
261	C	741	HIS	0	0.033	0.016	20.486	-0.008	-0.008	0.000	0.000	0.000	0.000
262	C	742	VAL	0	0.027	0.015	21.371	-0.002	-0.002	0.000	0.000	0.000	0.000
263	C	743	TRP	0	-0.038	-0.032	14.665	-0.009	-0.009	0.000	0.000	0.000	0.000
264	C	744	PRO	0	-0.017	0.004	17.159	0.006	0.006	0.000	0.000	0.000	0.000
265	C	745	LEU	0	-0.048	-0.021	19.416	-0.009	-0.009	0.000	0.000	0.000	0.000
266	C	746	ALA	0	0.014	-0.002	20.961	-0.012	-0.012	0.000	0.000	0.000	0.000
267	C	747	LEU	0	0.003	-0.001	22.683	0.004	0.004	0.000	0.000	0.000	0.000
268	C	748	ALA	0	0.013	0.016	24.761	-0.004	-0.004	0.000	0.000	0.000	0.000
269	C	749	TYR	0	-0.054	-0.050	28.338	0.005	0.005	0.000	0.000	0.000	0.000
270	C	750	ASP	-1	-0.866	-0.936	29.621	-0.060	-0.060	0.000	0.000	0.000	0.000
271	C	751	THR	0	-0.009	-0.019	29.322	0.001	0.001	0.000	0.000	0.000	0.000
272	C	752	LEU	0	-0.057	-0.029	21.845	-0.010	-0.010	0.000	0.000	0.000	0.000
273	C	753	ASN	0	0.036	0.017	25.014	0.009	0.009	0.000	0.000	0.000	0.000
274	C	754	CYS	0	-0.062	-0.041	23.392	-0.008	-0.008	0.000	0.000	0.000	0.000
275	C	755	ILE	0	0.049	0.019	23.282	0.006	0.006	0.000	0.000	0.000	0.000
276	C	756	LEU	0	0.027	0.007	23.777	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	757	VAL	0	-0.019	-0.002	21.261	0.006	0.006	0.000	0.000	0.000	0.000
278	C	758	LYS	1	0.970	0.979	24.598	0.011	0.011	0.000	0.000	0.000	0.000
279	C	759	GLY	0	0.015	0.011	25.749	0.002	0.002	0.000	0.000	0.000	0.000
280	C	760	LYS	1	0.947	0.964	23.376	-0.069	-0.069	0.000	0.000	0.000	0.000
281	C	761	HIS	1	0.798	0.901	18.916	-0.055	-0.055	0.000	0.000	0.000	0.000
282	C	762	ILE	0	0.012	0.007	14.254	-0.009	-0.009	0.000	0.000	0.000	0.000
283	C	763	TRP	0	-0.025	-0.026	16.115	-0.021	-0.021	0.000	0.000	0.000	0.000
284	C	764	PRO	0	0.006	0.021	18.899	0.014	0.014	0.000	0.000	0.000	0.000
285	C	765	GLU	-1	-0.831	-0.908	21.159	0.032	0.032	0.000	0.000	0.000	0.000
286	C	766	PHE	0	-0.022	0.011	22.554	-0.007	-0.007	0.000	0.000	0.000	0.000
287	C	767	PRO	0	-0.012	-0.016	26.995	0.006	0.006	0.000	0.000	0.000	0.000
288	C	768	LEU	0	0.028	0.013	23.955	0.002	0.002	0.000	0.000	0.000	0.000
289	C	769	PRO	0	-0.032	-0.017	26.148	0.001	0.001	0.000	0.000	0.000	0.000
290	C	770	LEU	0	0.027	0.008	28.260	-0.005	-0.005	0.000	0.000	0.000	0.000
291	C	771	PRO	0	-0.004	-0.001	27.810	0.000	0.000	0.000	0.000	0.000	0.000
292	C	772	SER	0	-0.049	-0.020	27.947	0.007	0.007	0.000	0.000	0.000	0.000
293	C	773	GLU	-1	-0.887	-0.918	28.002	-0.061	-0.061	0.000	0.000	0.000	0.000
294	C	774	MET	0	-0.066	-0.030	25.669	0.004	0.004	0.000	0.000	0.000	0.000
295	C	775	GLU	-1	-0.843	-0.919	28.799	-0.048	-0.048	0.000	0.000	0.000	0.000
296	C	776	ILE	0	-0.080	-0.024	27.197	0.000	0.000	0.000	0.000	0.000	0.000

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