FMO DATABASE

FMODB ID: NN23Q

Calculation Name: 4M9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M9P

Chain ID: A

ChEMBL ID:

UniProt ID: P21333

Base Structure: X-ray

Registration Date: 2023-09-21

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3597075.262135
FMO2-HF: Nuclear repulsion	3488215.137585
FMO2-HF: Total energy	-108860.12455
FMO2-MP2: Total energy	-109174.8816

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:478:CYS)

Summations of interaction energy for fragment #1(A:478:CYS)

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.
-17.883	-16.949	22.222	-11.216	-11.94	-0.073

Interaction energy analysis for fragmet #1(A:478:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.074 / q_NPA : -0.024

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	480	PRO	0	0.074	0.021	2.960	-2.588	-0.020	1.808	-1.670	-2.705	0.005
4	A	481	SER	0	-0.077	-0.051	5.580	-0.261	-0.180	-0.001	-0.014	-0.067	0.000
5	A	482	ALA	0	-0.008	0.011	7.067	0.038	0.038	0.000	0.000	0.000	0.000
6	A	483	CYS	0	-0.045	-0.001	7.080	0.090	0.090	0.000	0.000	0.000	0.000
7	A	484	ARG	1	0.926	0.974	9.987	0.195	0.195	0.000	0.000	0.000	0.000
8	A	485	ALA	0	-0.034	-0.010	13.660	0.009	0.009	0.000	0.000	0.000	0.000
9	A	486	VAL	0	-0.049	-0.021	15.483	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	487	GLY	0	0.128	0.059	19.227	0.007	0.007	0.000	0.000	0.000	0.000
11	A	488	ARG	1	0.852	0.900	22.354	0.015	0.015	0.000	0.000	0.000	0.000
12	A	489	GLY	0	-0.009	-0.015	23.840	0.003	0.003	0.000	0.000	0.000	0.000
13	A	490	LEU	0	-0.032	0.001	18.005	0.009	0.009	0.000	0.000	0.000	0.000
14	A	491	GLN	0	-0.064	-0.027	22.329	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	492	PRO	0	0.049	0.020	24.909	0.005	0.005	0.000	0.000	0.000	0.000
16	A	493	LYS	1	0.933	0.957	27.253	0.021	0.021	0.000	0.000	0.000	0.000
17	A	494	GLY	0	0.072	0.026	30.325	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	495	VAL	0	-0.002	0.020	27.312	0.001	0.001	0.000	0.000	0.000	0.000
19	A	496	ARG	1	0.753	0.853	30.797	0.006	0.006	0.000	0.000	0.000	0.000
20	A	497	VAL	0	0.007	0.007	32.890	0.002	0.002	0.000	0.000	0.000	0.000
21	A	498	LYS	1	0.816	0.870	33.917	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	499	GLU	-1	-0.849	-0.876	31.699	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	500	THR	0	-0.029	-0.027	27.208	0.004	0.004	0.000	0.000	0.000	0.000
24	A	501	ALA	0	0.003	0.016	26.015	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	502	ASP	-1	-0.907	-0.958	23.695	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	503	PHE	0	-0.021	-0.014	16.738	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	504	LYS	1	0.834	0.911	17.752	0.076	0.076	0.000	0.000	0.000	0.000
28	A	505	VAL	0	0.005	-0.010	11.576	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	506	TYR	0	-0.011	0.001	13.310	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	507	THR	0	0.037	-0.021	8.227	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	508	LYS	1	0.840	0.910	8.164	0.027	0.027	0.000	0.000	0.000	0.000
32	A	509	GLY	0	0.018	0.007	7.740	0.016	0.016	0.000	0.000	0.000	0.000
33	A	510	ALA	0	0.000	0.002	4.880	-0.436	-0.436	0.000	0.000	0.000	0.000
34	A	511	GLY	0	-0.012	0.017	2.619	-3.999	-2.022	1.136	-1.521	-1.591	-0.015
35	A	512	SER	0	0.046	0.016	2.731	-2.273	-0.981	0.159	-0.637	-0.815	0.000
36	A	513	GLY	0	0.055	0.017	1.806	-9.184	-15.125	16.351	-6.377	-4.033	-0.059
37	A	514	GLU	-1	-0.902	-0.942	3.606	0.809	0.772	0.010	0.089	-0.061	0.000
38	A	515	LEU	0	0.032	0.013	6.502	0.137	0.137	0.000	0.000	0.000	0.000
39	A	516	LYS	1	0.827	0.918	8.825	-0.325	-0.325	0.000	0.000	0.000	0.000
40	A	517	VAL	0	0.044	0.016	11.621	0.005	0.005	0.000	0.000	0.000	0.000
41	A	518	THR	0	-0.031	-0.003	14.833	0.007	0.007	0.000	0.000	0.000	0.000
42	A	519	VAL	0	0.011	0.007	17.932	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	520	LYS	1	0.843	0.917	20.990	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	521	GLY	0	0.094	0.032	23.901	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	522	PRO	0	-0.025	-0.019	27.502	0.004	0.004	0.000	0.000	0.000	0.000
46	A	523	LYS	1	0.920	0.956	30.404	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	524	GLY	0	-0.005	0.012	27.271	0.002	0.002	0.000	0.000	0.000	0.000
48	A	525	GLU	-1	-0.826	-0.900	21.336	0.105	0.105	0.000	0.000	0.000	0.000
49	A	526	GLU	-1	-0.909	-0.958	24.031	0.035	0.035	0.000	0.000	0.000	0.000
50	A	527	ARG	1	0.904	0.961	23.481	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	528	VAL	0	0.020	0.000	19.431	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	529	LYS	1	0.775	0.885	21.746	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	530	GLN	0	0.032	0.013	14.232	0.008	0.008	0.000	0.000	0.000	0.000
54	A	531	LYS	1	0.916	0.948	19.260	0.005	0.005	0.000	0.000	0.000	0.000
55	A	532	ASP	-1	-0.813	-0.894	16.212	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	533	LEU	0	-0.086	-0.054	17.838	0.007	0.007	0.000	0.000	0.000	0.000
57	A	534	GLY	0	0.056	0.046	17.892	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	535	ASP	-1	-0.827	-0.915	15.942	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	536	GLY	0	-0.014	0.005	12.516	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	537	VAL	0	-0.008	0.014	12.608	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	538	TYR	0	-0.030	-0.024	11.841	0.020	0.020	0.000	0.000	0.000	0.000
62	A	539	GLY	0	-0.001	-0.009	15.796	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	540	PHE	0	0.002	-0.009	14.180	0.013	0.013	0.000	0.000	0.000	0.000
64	A	541	GLU	-1	-0.786	-0.850	20.151	0.004	0.004	0.000	0.000	0.000	0.000
65	A	542	TYR	0	0.007	-0.006	22.963	0.009	0.009	0.000	0.000	0.000	0.000
66	A	543	TYR	0	-0.027	-0.050	25.214	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	544	PRO	0	0.030	0.048	27.983	0.002	0.002	0.000	0.000	0.000	0.000
68	A	545	MET	0	0.035	-0.001	30.342	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	546	VAL	0	-0.050	-0.014	33.059	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	547	PRO	0	0.051	0.037	32.896	0.001	0.001	0.000	0.000	0.000	0.000
71	A	548	GLY	0	-0.025	-0.009	32.755	0.002	0.002	0.000	0.000	0.000	0.000
72	A	549	THR	0	-0.026	-0.008	27.259	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	550	TYR	0	-0.069	-0.052	25.280	0.005	0.005	0.000	0.000	0.000	0.000
74	A	551	ILE	0	0.011	0.010	20.454	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	552	VAL	0	0.004	0.009	17.640	0.010	0.010	0.000	0.000	0.000	0.000
76	A	553	THR	0	0.010	0.003	14.345	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	554	ILE	0	-0.036	-0.023	11.579	0.003	0.003	0.000	0.000	0.000	0.000
78	A	555	THR	0	-0.019	-0.020	8.927	0.035	0.035	0.000	0.000	0.000	0.000
79	A	556	TRP	0	0.064	0.014	2.054	0.058	0.616	2.458	-0.921	-2.095	-0.005
80	A	557	GLY	0	-0.021	-0.015	3.446	0.079	0.539	0.302	-0.282	-0.481	0.001
81	A	558	GLY	0	-0.003	0.008	4.487	0.308	0.284	-0.001	0.117	-0.092	0.000
82	A	559	GLN	0	0.003	0.002	6.465	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	560	ASN	0	0.018	0.017	8.041	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	561	ILE	0	0.031	0.021	8.649	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	562	GLY	0	-0.004	-0.004	10.869	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	563	ARG	1	0.924	0.961	14.096	0.072	0.072	0.000	0.000	0.000	0.000
87	A	564	SER	0	-0.006	0.020	13.595	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	565	PRO	0	-0.029	-0.037	15.557	0.011	0.011	0.000	0.000	0.000	0.000
89	A	566	PHE	0	0.019	-0.001	15.604	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	567	GLU	-1	-0.885	-0.937	20.249	0.027	0.027	0.000	0.000	0.000	0.000
91	A	568	VAL	0	-0.059	-0.028	23.502	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	569	LYS	1	0.927	0.971	26.130	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	570	VAL	0	-0.020	-0.001	28.937	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	571	GLY	0	0.019	-0.006	31.484	0.001	0.001	0.000	0.000	0.000	0.000
95	A	572	THR	0	0.024	-0.003	35.113	0.002	0.002	0.000	0.000	0.000	0.000
96	A	573	GLU	-1	-0.826	-0.906	37.766	0.006	0.006	0.000	0.000	0.000	0.000
97	A	574	CYS	0	-0.068	-0.027	39.148	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	575	GLY	0	0.086	0.047	40.726	0.001	0.001	0.000	0.000	0.000	0.000
99	A	576	ASN	0	-0.017	-0.011	44.159	0.000	0.000	0.000	0.000	0.000	0.000
100	A	577	GLN	0	-0.033	-0.026	41.548	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	578	LYS	1	0.886	0.925	45.311	0.011	0.011	0.000	0.000	0.000	0.000
102	A	579	VAL	0	0.030	0.013	42.717	0.000	0.000	0.000	0.000	0.000	0.000
103	A	580	ARG	1	0.894	0.962	42.118	0.012	0.012	0.000	0.000	0.000	0.000
104	A	581	ALA	0	0.023	0.018	38.495	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	582	TRP	0	-0.069	-0.063	38.442	0.000	0.000	0.000	0.000	0.000	0.000
106	A	583	GLY	0	0.100	0.035	37.887	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	584	PRO	0	0.036	0.018	35.216	0.000	0.000	0.000	0.000	0.000	0.000
108	A	585	GLY	0	0.033	0.000	33.380	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	586	LEU	0	-0.069	-0.011	32.601	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	587	GLU	-1	-0.889	-0.935	29.903	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	588	GLY	0	-0.006	-0.004	28.548	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	589	GLY	0	0.023	0.009	28.923	0.004	0.004	0.000	0.000	0.000	0.000
113	A	590	VAL	0	-0.100	-0.051	28.370	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	591	VAL	0	0.059	0.043	25.275	0.004	0.004	0.000	0.000	0.000	0.000
115	A	592	GLY	0	-0.005	0.001	28.584	0.002	0.002	0.000	0.000	0.000	0.000
116	A	593	LYS	1	0.785	0.890	31.853	0.068	0.068	0.000	0.000	0.000	0.000
117	A	594	SER	0	-0.057	-0.034	33.269	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	595	ALA	0	0.000	0.014	32.413	0.000	0.000	0.000	0.000	0.000	0.000
119	A	596	ASP	-1	-0.818	-0.905	34.547	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	597	PHE	0	-0.057	-0.033	36.027	0.001	0.001	0.000	0.000	0.000	0.000
121	A	598	VAL	0	0.017	0.004	39.331	0.000	0.000	0.000	0.000	0.000	0.000
122	A	599	VAL	0	-0.019	-0.018	40.837	0.001	0.001	0.000	0.000	0.000	0.000
123	A	600	GLU	-1	-0.829	-0.917	43.357	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	601	ALA	0	0.026	0.019	46.322	0.001	0.001	0.000	0.000	0.000	0.000
125	A	602	ILE	0	-0.085	-0.032	46.061	0.000	0.000	0.000	0.000	0.000	0.000
126	A	603	GLY	0	0.013	-0.001	49.524	0.001	0.001	0.000	0.000	0.000	0.000
127	A	604	ASP	-1	-0.920	-0.959	52.927	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	605	ASP	-1	-0.858	-0.902	52.258	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	606	VAL	0	-0.002	-0.011	47.315	0.000	0.000	0.000	0.000	0.000	0.000
130	A	607	GLY	0	0.018	0.007	48.441	0.000	0.000	0.000	0.000	0.000	0.000
131	A	608	THR	0	-0.002	-0.007	44.801	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	609	LEU	0	-0.003	-0.010	42.781	0.001	0.001	0.000	0.000	0.000	0.000
133	A	610	GLY	0	-0.005	0.017	40.267	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	611	PHE	0	0.033	0.000	37.477	0.001	0.001	0.000	0.000	0.000	0.000
135	A	612	SER	0	-0.048	-0.038	32.579	0.001	0.001	0.000	0.000	0.000	0.000
136	A	613	VAL	0	0.008	-0.003	29.951	0.001	0.001	0.000	0.000	0.000	0.000
137	A	614	GLU	-1	-0.833	-0.893	26.871	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	615	GLY	0	0.019	-0.001	24.340	0.002	0.002	0.000	0.000	0.000	0.000
139	A	616	PRO	0	-0.095	-0.024	21.181	0.002	0.002	0.000	0.000	0.000	0.000
140	A	617	SER	0	0.014	-0.011	22.964	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	618	GLN	0	-0.077	-0.032	26.239	0.006	0.006	0.000	0.000	0.000	0.000
142	A	619	ALA	0	0.018	0.022	29.922	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	620	LYS	1	0.946	0.976	31.860	0.054	0.054	0.000	0.000	0.000	0.000
144	A	621	ILE	0	0.035	0.002	34.796	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	622	GLU	-1	-0.892	-0.919	37.631	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	623	CYS	0	-0.004	-0.015	40.968	0.000	0.000	0.000	0.000	0.000	0.000
147	A	624	ASP	-1	-0.815	-0.885	43.570	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	625	ASP	-1	-0.856	-0.921	47.042	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	626	LYS	1	0.755	0.851	48.242	0.026	0.026	0.000	0.000	0.000	0.000
150	A	627	GLY	0	0.001	0.004	51.444	0.001	0.001	0.000	0.000	0.000	0.000
151	A	628	ASP	-1	-0.814	-0.874	51.449	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	629	GLY	0	0.032	0.019	51.817	0.001	0.001	0.000	0.000	0.000	0.000
153	A	630	SER	0	-0.105	-0.076	47.349	0.000	0.000	0.000	0.000	0.000	0.000
154	A	631	CYS	0	-0.016	-0.005	45.438	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	632	ASP	-1	-0.773	-0.854	43.843	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	633	VAL	0	-0.021	-0.016	38.546	0.000	0.000	0.000	0.000	0.000	0.000
157	A	634	ARG	1	0.876	0.925	37.838	0.041	0.041	0.000	0.000	0.000	0.000
158	A	635	TYR	0	-0.059	-0.046	30.158	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	636	TRP	0	-0.021	-0.033	33.586	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	637	PRO	0	-0.010	0.014	27.991	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	638	GLN	0	0.016	-0.009	28.658	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	639	GLU	-1	-0.849	-0.892	21.395	-0.175	-0.175	0.000	0.000	0.000	0.000
163	A	640	ALA	0	-0.009	0.007	21.242	0.011	0.011	0.000	0.000	0.000	0.000
164	A	641	GLY	0	0.004	-0.004	20.631	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	642	GLU	-1	-0.830	-0.939	21.502	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	643	TYR	0	-0.032	-0.040	23.091	0.002	0.002	0.000	0.000	0.000	0.000
167	A	644	ALA	0	0.004	-0.001	26.276	0.005	0.005	0.000	0.000	0.000	0.000
168	A	645	VAL	0	-0.006	-0.009	27.955	0.000	0.000	0.000	0.000	0.000	0.000
169	A	646	HIS	1	0.803	0.893	29.575	0.033	0.033	0.000	0.000	0.000	0.000
170	A	647	VAL	0	0.020	0.003	33.903	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	648	LEU	0	-0.049	-0.021	35.948	0.002	0.002	0.000	0.000	0.000	0.000
172	A	649	CYS	0	0.002	0.006	39.487	0.000	0.000	0.000	0.000	0.000	0.000
173	A	650	ASN	0	-0.032	-0.039	43.031	0.001	0.001	0.000	0.000	0.000	0.000
174	A	651	SER	0	-0.015	-0.013	41.260	0.001	0.001	0.000	0.000	0.000	0.000
175	A	652	GLU	-1	-0.830	-0.870	39.060	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	653	ASP	-1	-0.805	-0.862	34.216	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	654	ILE	0	0.029	0.017	37.060	0.003	0.003	0.000	0.000	0.000	0.000
178	A	655	ARG	1	0.955	0.955	36.779	0.004	0.004	0.000	0.000	0.000	0.000
179	A	656	LEU	0	0.001	-0.002	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	657	SER	0	-0.039	0.004	32.855	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	658	PRO	0	-0.047	-0.024	28.802	0.004	0.004	0.000	0.000	0.000	0.000
182	A	659	PHE	0	0.020	-0.008	30.225	0.002	0.002	0.000	0.000	0.000	0.000
183	A	660	MET	0	-0.050	0.001	24.068	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	661	ALA	0	0.054	0.031	27.443	0.001	0.001	0.000	0.000	0.000	0.000
185	A	662	ASP	-1	-0.855	-0.930	22.384	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	663	ILE	0	-0.078	-0.014	24.636	0.004	0.004	0.000	0.000	0.000	0.000
187	A	664	ARG	1	0.873	0.941	23.623	0.066	0.066	0.000	0.000	0.000	0.000
188	A	665	ASP	-1	-0.855	-0.939	23.739	-0.124	-0.124	0.000	0.000	0.000	0.000
189	A	666	ALA	0	-0.067	-0.030	25.146	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	667	PRO	0	0.020	0.015	27.228	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	668	GLN	0	0.029	-0.011	28.314	0.009	0.009	0.000	0.000	0.000	0.000
192	A	669	ASP	-1	-0.881	-0.950	31.142	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	670	PHE	0	-0.023	-0.003	31.775	0.005	0.005	0.000	0.000	0.000	0.000
194	A	671	HIS	0	0.039	0.009	33.801	0.000	0.000	0.000	0.000	0.000	0.000
195	A	672	PRO	0	0.033	0.020	35.391	0.004	0.004	0.000	0.000	0.000	0.000
196	A	673	ASP	-1	-0.854	-0.932	38.141	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	674	ARG	1	0.876	0.942	39.033	0.052	0.052	0.000	0.000	0.000	0.000
198	A	675	VAL	0	-0.041	-0.005	39.713	0.003	0.003	0.000	0.000	0.000	0.000
199	A	676	LYS	1	0.850	0.921	42.864	0.031	0.031	0.000	0.000	0.000	0.000
200	A	677	ALA	0	0.029	0.026	46.161	0.001	0.001	0.000	0.000	0.000	0.000
201	A	678	ARG	1	0.895	0.938	47.840	0.026	0.026	0.000	0.000	0.000	0.000
202	A	679	GLY	0	0.058	0.023	51.599	0.000	0.000	0.000	0.000	0.000	0.000
203	A	680	PRO	0	0.095	0.041	54.134	0.000	0.000	0.000	0.000	0.000	0.000
204	A	681	GLY	0	-0.029	-0.010	53.424	0.000	0.000	0.000	0.000	0.000	0.000
205	A	682	LEU	0	-0.063	-0.023	48.905	0.000	0.000	0.000	0.000	0.000	0.000
206	A	683	GLU	-1	-0.928	-0.950	52.671	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	684	LYS	1	0.983	0.979	55.997	0.019	0.019	0.000	0.000	0.000	0.000
208	A	685	THR	0	-0.031	-0.031	57.624	0.001	0.001	0.000	0.000	0.000	0.000
209	A	686	GLY	0	0.046	0.040	60.098	0.000	0.000	0.000	0.000	0.000	0.000
210	A	687	VAL	0	0.014	0.017	55.780	0.001	0.001	0.000	0.000	0.000	0.000
211	A	688	ALA	0	-0.027	-0.020	59.107	0.000	0.000	0.000	0.000	0.000	0.000
212	A	689	VAL	0	-0.006	-0.010	58.565	0.000	0.000	0.000	0.000	0.000	0.000
213	A	690	ASN	0	-0.030	-0.014	58.438	0.000	0.000	0.000	0.000	0.000	0.000
214	A	691	LYS	1	0.963	1.000	58.851	0.012	0.012	0.000	0.000	0.000	0.000
215	A	692	PRO	0	-0.002	-0.011	55.367	0.000	0.000	0.000	0.000	0.000	0.000
216	A	693	ALA	0	-0.008	0.012	53.592	0.000	0.000	0.000	0.000	0.000	0.000
217	A	694	GLU	-1	-0.913	-0.972	52.810	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	695	PHE	0	-0.036	-0.021	46.273	0.000	0.000	0.000	0.000	0.000	0.000
219	A	696	THR	0	-0.027	-0.007	49.044	0.000	0.000	0.000	0.000	0.000	0.000
220	A	697	VAL	0	0.035	0.003	42.944	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	698	ASP	-1	-0.828	-0.905	45.663	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	699	ALA	0	0.062	0.014	40.433	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	700	LYS	1	0.878	0.944	41.061	0.024	0.024	0.000	0.000	0.000	0.000
224	A	701	HIS	0	-0.030	-0.012	41.442	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	702	GLY	0	0.037	0.014	38.900	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	703	GLY	0	0.051	0.045	35.456	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	704	LYS	1	0.919	0.955	29.404	0.060	0.060	0.000	0.000	0.000	0.000
228	A	705	ALA	0	0.000	-0.013	32.234	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	706	PRO	0	0.001	0.014	31.260	0.003	0.003	0.000	0.000	0.000	0.000
230	A	707	LEU	0	0.039	0.022	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	708	ARG	1	0.785	0.890	35.161	0.031	0.031	0.000	0.000	0.000	0.000
232	A	709	VAL	0	0.018	0.000	38.151	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	710	GLN	0	-0.004	0.011	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	711	VAL	0	0.010	-0.009	42.278	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	712	GLN	0	-0.004	0.020	42.423	0.000	0.000	0.000	0.000	0.000	0.000
236	A	713	ASP	-1	-0.738	-0.864	46.972	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	714	ASN	0	0.008	-0.011	49.043	0.000	0.000	0.000	0.000	0.000	0.000
238	A	715	GLU	-1	-0.863	-0.911	50.494	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	716	GLY	0	-0.059	-0.046	45.998	0.001	0.001	0.000	0.000	0.000	0.000
240	A	717	CYS	0	-0.034	-0.001	45.308	0.000	0.000	0.000	0.000	0.000	0.000
241	A	718	PRO	0	0.022	0.003	43.022	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	719	VAL	0	-0.030	-0.004	45.485	0.001	0.001	0.000	0.000	0.000	0.000
243	A	720	GLU	-1	-0.969	-0.978	46.467	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	721	ALA	0	-0.006	-0.025	45.537	0.000	0.000	0.000	0.000	0.000	0.000
245	A	722	LEU	0	-0.019	-0.001	45.887	0.000	0.000	0.000	0.000	0.000	0.000
246	A	723	VAL	0	-0.005	-0.021	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	724	LYS	1	0.933	0.976	44.338	0.015	0.015	0.000	0.000	0.000	0.000
248	A	725	ASP	-1	-0.808	-0.912	40.519	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	726	ASN	0	-0.050	-0.035	43.816	0.002	0.002	0.000	0.000	0.000	0.000
250	A	727	GLY	0	0.008	0.017	43.134	0.001	0.001	0.000	0.000	0.000	0.000
251	A	728	ASN	0	-0.010	-0.004	43.593	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	729	GLY	0	0.046	0.023	41.891	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	730	THR	0	-0.084	-0.051	42.912	0.000	0.000	0.000	0.000	0.000	0.000
254	A	731	TYR	0	0.026	0.000	39.708	0.000	0.000	0.000	0.000	0.000	0.000
255	A	732	SER	0	-0.003	-0.002	45.655	0.000	0.000	0.000	0.000	0.000	0.000
256	A	733	CYS	0	-0.055	-0.014	46.242	0.000	0.000	0.000	0.000	0.000	0.000
257	A	734	SER	0	0.006	0.010	48.471	0.001	0.001	0.000	0.000	0.000	0.000
258	A	735	TYR	0	0.027	0.004	49.322	0.000	0.000	0.000	0.000	0.000	0.000
259	A	736	VAL	0	-0.008	0.010	51.175	0.000	0.000	0.000	0.000	0.000	0.000
260	A	737	PRO	0	0.019	0.041	53.561	0.000	0.000	0.000	0.000	0.000	0.000
261	A	738	ARG	1	0.935	0.937	54.155	0.009	0.009	0.000	0.000	0.000	0.000
262	A	739	LYS	1	0.821	0.887	52.309	0.010	0.010	0.000	0.000	0.000	0.000
263	A	740	PRO	0	-0.030	-0.005	56.906	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	741	VAL	0	0.036	0.012	54.164	0.000	0.000	0.000	0.000	0.000	0.000
265	A	742	LYS	1	0.842	0.929	49.593	0.018	0.018	0.000	0.000	0.000	0.000
266	A	743	HIS	0	-0.031	-0.032	51.038	0.001	0.001	0.000	0.000	0.000	0.000
267	A	744	THR	0	-0.003	-0.003	46.333	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	745	ALA	0	0.013	0.006	46.032	0.000	0.000	0.000	0.000	0.000	0.000
269	A	746	MET	0	-0.023	0.014	41.262	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	747	VAL	0	0.002	-0.006	41.614	0.001	0.001	0.000	0.000	0.000	0.000
271	A	748	SER	0	0.008	0.000	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	749	TRP	0	-0.010	-0.013	36.381	0.003	0.003	0.000	0.000	0.000	0.000
273	A	750	GLY	0	0.008	-0.009	32.376	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	751	GLY	0	0.026	0.013	31.634	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	752	VAL	0	0.010	0.016	33.027	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	753	SER	0	0.040	0.016	35.509	0.003	0.003	0.000	0.000	0.000	0.000
277	A	754	ILE	0	-0.046	-0.022	39.118	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	755	PRO	0	0.019	0.004	41.522	0.001	0.001	0.000	0.000	0.000	0.000
279	A	756	ASN	0	-0.061	-0.047	44.625	0.001	0.001	0.000	0.000	0.000	0.000
280	A	757	SER	0	0.009	0.058	42.348	0.002	0.002	0.000	0.000	0.000	0.000
281	A	758	PRO	0	-0.004	-0.008	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	759	PHE	0	0.035	-0.007	45.473	0.000	0.000	0.000	0.000	0.000	0.000
283	A	760	ARG	1	0.776	0.862	46.905	0.025	0.025	0.000	0.000	0.000	0.000
284	A	761	VAL	0	-0.002	0.002	51.331	0.000	0.000	0.000	0.000	0.000	0.000
285	A	762	ASN	0	-0.022	-0.015	54.067	0.000	0.000	0.000	0.000	0.000	0.000
286	A	763	VAL	0	-0.014	0.012	55.471	0.000	0.000	0.000	0.000	0.000	0.000
287	A	764	GLY	0	0.033	0.015	58.394	0.000	0.000	0.000	0.000	0.000	0.000
288	A	765	ALA	0	0.027	-0.010	61.873	0.000	0.000	0.000	0.000	0.000	0.000
289	A	766	GLY	0	-0.016	0.009	64.301	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:478:CYS)