FMO DATABASE

FMODB ID: 89NJY

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	OptH
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	-3593451.6712
FMO2-HF: Nuclear repulsion	3484593.051034
FMO2-HF: Total energy	-108858.620167
FMO2-MP2: Total energy	-109173.342158

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.
-16.932	-17.516	24.524	-11.319	-12.625	-0.08

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 : -0.100 / q_NPA : -0.053

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	0.064	0.012	2.893	-2.343	-0.503	2.270	-1.481	-2.628	0.004
4	A	481	SER	0	-0.079	-0.039	5.620	-0.343	-0.259	-0.001	-0.014	-0.070	0.000
5	A	482	ALA	0	0.001	0.016	7.033	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	483	CYS	0	-0.039	0.000	6.916	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	484	ARG	1	0.932	0.973	9.858	-0.094	-0.094	0.000	0.000	0.000	0.000
8	A	485	ALA	0	-0.039	-0.004	13.517	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	486	VAL	0	-0.044	-0.023	15.305	0.002	0.002	0.000	0.000	0.000	0.000
10	A	487	GLY	0	0.138	0.061	19.051	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	488	ARG	1	0.850	0.905	22.166	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	489	GLY	0	-0.011	-0.015	23.627	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	490	LEU	0	-0.036	0.004	17.906	0.002	0.002	0.000	0.000	0.000	0.000
14	A	491	GLN	0	-0.045	-0.021	22.132	0.002	0.002	0.000	0.000	0.000	0.000
15	A	492	PRO	0	0.046	0.021	24.690	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	493	LYS	1	0.932	0.952	27.171	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	494	GLY	0	0.068	0.026	30.138	0.001	0.001	0.000	0.000	0.000	0.000
18	A	495	VAL	0	-0.001	0.026	27.162	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	496	ARG	1	0.776	0.873	30.591	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	497	VAL	0	0.013	0.014	32.673	0.000	0.000	0.000	0.000	0.000	0.000
21	A	498	LYS	1	0.883	0.919	33.689	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	499	GLU	-1	-0.852	-0.892	31.422	0.026	0.026	0.000	0.000	0.000	0.000
23	A	500	THR	0	-0.035	-0.027	27.161	0.000	0.000	0.000	0.000	0.000	0.000
24	A	501	ALA	0	-0.004	0.011	25.705	0.001	0.001	0.000	0.000	0.000	0.000
25	A	502	ASP	-1	-0.906	-0.960	23.440	0.037	0.037	0.000	0.000	0.000	0.000
26	A	503	PHE	0	-0.022	-0.010	16.494	0.004	0.004	0.000	0.000	0.000	0.000
27	A	504	LYS	1	0.867	0.928	17.526	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	505	VAL	0	0.001	-0.008	11.314	0.013	0.013	0.000	0.000	0.000	0.000
29	A	506	TYR	0	-0.003	0.002	13.158	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	507	THR	0	0.045	-0.009	8.038	0.011	0.011	0.000	0.000	0.000	0.000
31	A	508	LYS	1	0.957	0.983	8.137	-0.209	-0.209	0.000	0.000	0.000	0.000
32	A	509	GLY	0	0.013	0.005	7.682	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	510	ALA	0	0.008	0.007	4.829	0.405	0.405	0.000	0.000	0.000	0.000
34	A	511	GLY	0	-0.011	0.016	2.585	-3.179	-1.322	1.310	-1.584	-1.584	-0.016
35	A	512	SER	0	0.035	0.010	2.750	-2.563	-1.296	0.185	-0.569	-0.883	0.000
36	A	513	GLY	0	0.054	0.014	1.817	-9.107	-15.554	17.527	-6.628	-4.453	-0.060
37	A	514	GLU	-1	-0.943	-0.971	3.484	0.643	0.501	0.014	0.198	-0.071	0.000
38	A	515	LEU	0	0.043	0.012	6.285	0.152	0.152	0.000	0.000	0.000	0.000
39	A	516	LYS	1	0.864	0.951	8.601	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	517	VAL	0	0.046	0.019	11.401	0.036	0.036	0.000	0.000	0.000	0.000
41	A	518	THR	0	-0.025	0.006	14.608	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	519	VAL	0	0.017	0.008	17.714	0.010	0.010	0.000	0.000	0.000	0.000
43	A	520	LYS	1	0.841	0.919	20.925	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	521	GLY	0	0.091	0.037	23.690	0.002	0.002	0.000	0.000	0.000	0.000
45	A	522	PRO	0	-0.030	-0.023	27.289	0.000	0.000	0.000	0.000	0.000	0.000
46	A	523	LYS	1	0.927	0.963	30.194	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	524	GLY	0	-0.004	0.013	27.070	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	525	GLU	-1	-0.865	-0.932	21.186	0.045	0.045	0.000	0.000	0.000	0.000
49	A	526	GLU	-1	-0.923	-0.958	23.807	0.023	0.023	0.000	0.000	0.000	0.000
50	A	527	ARG	1	0.926	0.966	23.258	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	528	VAL	0	0.030	0.011	19.075	0.002	0.002	0.000	0.000	0.000	0.000
52	A	529	LYS	1	0.899	0.965	21.524	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	530	GLN	0	0.037	0.017	14.252	0.011	0.011	0.000	0.000	0.000	0.000
54	A	531	LYS	1	0.901	0.933	19.046	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	532	ASP	-1	-0.866	-0.924	16.613	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	533	LEU	0	-0.090	-0.064	17.661	0.004	0.004	0.000	0.000	0.000	0.000
57	A	534	GLY	0	0.058	0.052	17.765	0.007	0.007	0.000	0.000	0.000	0.000
58	A	535	ASP	-1	-0.923	-0.974	15.976	0.087	0.087	0.000	0.000	0.000	0.000
59	A	536	GLY	0	-0.033	-0.011	12.500	0.022	0.022	0.000	0.000	0.000	0.000
60	A	537	VAL	0	-0.005	0.011	12.457	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	538	TYR	0	0.006	0.006	11.397	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	539	GLY	0	-0.001	-0.010	15.604	0.012	0.012	0.000	0.000	0.000	0.000
63	A	540	PHE	0	-0.005	-0.012	14.112	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	541	GLU	-1	-0.855	-0.903	19.933	0.025	0.025	0.000	0.000	0.000	0.000
65	A	542	TYR	0	0.001	-0.013	22.623	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	543	TYR	0	-0.052	-0.064	24.989	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	544	PRO	0	0.026	0.044	27.723	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	545	MET	0	0.036	-0.001	30.119	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	546	VAL	0	-0.035	-0.007	32.836	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	547	PRO	0	0.037	0.045	32.680	0.002	0.002	0.000	0.000	0.000	0.000
71	A	548	GLY	0	-0.016	-0.006	32.568	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	549	THR	0	0.006	-0.001	27.031	0.000	0.000	0.000	0.000	0.000	0.000
73	A	550	TYR	0	-0.050	-0.054	25.078	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	551	ILE	0	0.018	0.018	20.328	0.002	0.002	0.000	0.000	0.000	0.000
75	A	552	VAL	0	0.002	0.007	17.372	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	553	THR	0	0.007	0.000	14.271	0.010	0.010	0.000	0.000	0.000	0.000
77	A	554	ILE	0	-0.029	-0.020	11.341	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	555	THR	0	-0.017	-0.019	8.785	0.041	0.041	0.000	0.000	0.000	0.000
79	A	556	TRP	0	0.066	0.014	2.093	-0.541	0.044	2.717	-1.067	-2.235	-0.008
80	A	557	GLY	0	-0.020	-0.015	3.283	0.073	0.555	0.504	-0.400	-0.587	0.000
81	A	558	GLY	0	-0.005	0.006	4.317	0.428	0.318	-0.002	0.226	-0.114	0.000
82	A	559	GLN	0	0.015	0.003	6.356	-0.213	-0.213	0.000	0.000	0.000	0.000
83	A	560	ASN	0	0.003	0.015	7.982	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	561	ILE	0	0.040	0.023	8.500	0.025	0.025	0.000	0.000	0.000	0.000
85	A	562	GLY	0	-0.014	-0.010	10.840	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	563	ARG	1	0.921	0.959	14.097	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	564	SER	0	-0.018	0.016	13.540	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	565	PRO	0	-0.009	-0.025	15.514	0.013	0.013	0.000	0.000	0.000	0.000
89	A	566	PHE	0	0.016	-0.002	15.521	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	567	GLU	-1	-0.934	-0.960	20.184	0.043	0.043	0.000	0.000	0.000	0.000
91	A	568	VAL	0	-0.053	-0.023	23.253	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	569	LYS	1	0.934	0.971	25.973	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	570	VAL	0	-0.021	-0.002	28.753	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	571	GLY	0	-0.001	-0.015	31.276	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	572	THR	0	0.046	0.009	34.906	0.000	0.000	0.000	0.000	0.000	0.000
96	A	573	GLU	-1	-0.890	-0.952	37.556	0.018	0.018	0.000	0.000	0.000	0.000
97	A	574	CYS	0	-0.070	-0.027	39.035	0.000	0.000	0.000	0.000	0.000	0.000
98	A	575	GLY	0	0.076	0.041	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	576	ASN	0	-0.007	-0.017	43.954	0.001	0.001	0.000	0.000	0.000	0.000
100	A	577	GLN	0	-0.039	-0.020	41.428	0.001	0.001	0.000	0.000	0.000	0.000
101	A	578	LYS	1	0.932	0.965	45.113	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	579	VAL	0	0.041	0.025	42.443	0.000	0.000	0.000	0.000	0.000	0.000
103	A	580	ARG	1	0.903	0.958	41.926	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	581	ALA	0	0.023	0.021	38.291	0.000	0.000	0.000	0.000	0.000	0.000
105	A	582	TRP	0	-0.040	-0.028	38.270	0.001	0.001	0.000	0.000	0.000	0.000
106	A	583	GLY	0	0.100	0.042	37.737	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	584	PRO	0	0.020	0.013	35.181	0.001	0.001	0.000	0.000	0.000	0.000
108	A	585	GLY	0	0.032	-0.005	33.340	0.002	0.002	0.000	0.000	0.000	0.000
109	A	586	LEU	0	-0.066	-0.015	32.459	0.001	0.001	0.000	0.000	0.000	0.000
110	A	587	GLU	-1	-0.967	-0.988	29.737	0.033	0.033	0.000	0.000	0.000	0.000
111	A	588	GLY	0	-0.007	-0.004	28.506	0.003	0.003	0.000	0.000	0.000	0.000
112	A	589	GLY	0	0.020	-0.001	28.857	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	590	VAL	0	-0.094	-0.046	28.318	0.004	0.004	0.000	0.000	0.000	0.000
114	A	591	VAL	0	0.065	0.043	25.272	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	592	GLY	0	-0.003	0.003	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	593	LYS	1	0.834	0.920	31.788	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	594	SER	0	-0.078	-0.064	33.210	0.001	0.001	0.000	0.000	0.000	0.000
118	A	595	ALA	0	0.019	0.030	32.347	0.001	0.001	0.000	0.000	0.000	0.000
119	A	596	ASP	-1	-0.815	-0.886	34.496	0.027	0.027	0.000	0.000	0.000	0.000
120	A	597	PHE	0	-0.049	-0.029	35.954	0.001	0.001	0.000	0.000	0.000	0.000
121	A	598	VAL	0	0.013	0.003	39.187	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	599	VAL	0	-0.015	-0.018	40.695	0.001	0.001	0.000	0.000	0.000	0.000
123	A	600	GLU	-1	-0.922	-0.979	43.194	0.017	0.017	0.000	0.000	0.000	0.000
124	A	601	ALA	0	0.026	0.021	46.145	0.000	0.000	0.000	0.000	0.000	0.000
125	A	602	ILE	0	-0.085	-0.039	45.937	0.000	0.000	0.000	0.000	0.000	0.000
126	A	603	GLY	0	0.014	0.002	49.338	0.000	0.000	0.000	0.000	0.000	0.000
127	A	604	ASP	-1	-0.917	-0.959	52.746	0.012	0.012	0.000	0.000	0.000	0.000
128	A	605	ASP	-1	-0.892	-0.937	52.339	0.013	0.013	0.000	0.000	0.000	0.000
129	A	606	VAL	0	-0.029	-0.028	47.110	0.001	0.001	0.000	0.000	0.000	0.000
130	A	607	GLY	0	-0.010	-0.007	48.263	0.000	0.000	0.000	0.000	0.000	0.000
131	A	608	THR	0	-0.007	-0.006	44.592	0.000	0.000	0.000	0.000	0.000	0.000
132	A	609	LEU	0	-0.009	-0.013	42.618	0.000	0.000	0.000	0.000	0.000	0.000
133	A	610	GLY	0	-0.004	0.015	40.160	0.000	0.000	0.000	0.000	0.000	0.000
134	A	611	PHE	0	0.038	0.003	37.318	0.001	0.001	0.000	0.000	0.000	0.000
135	A	612	SER	0	-0.012	0.002	32.758	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	613	VAL	0	0.004	-0.008	29.619	0.000	0.000	0.000	0.000	0.000	0.000
137	A	614	GLU	-1	-0.913	-0.947	26.891	0.037	0.037	0.000	0.000	0.000	0.000
138	A	615	GLY	0	0.030	-0.001	24.262	0.002	0.002	0.000	0.000	0.000	0.000
139	A	616	PRO	0	-0.078	-0.014	21.112	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	617	SER	0	0.021	0.020	22.914	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	618	GLN	0	-0.053	-0.019	26.185	0.001	0.001	0.000	0.000	0.000	0.000
142	A	619	ALA	0	0.023	0.021	29.873	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	620	LYS	1	0.963	0.981	31.807	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	621	ILE	0	0.037	0.011	34.842	0.001	0.001	0.000	0.000	0.000	0.000
145	A	622	GLU	-1	-0.850	-0.904	37.582	0.022	0.022	0.000	0.000	0.000	0.000
146	A	623	CYS	0	-0.046	-0.033	40.920	0.001	0.001	0.000	0.000	0.000	0.000
147	A	624	ASP	-1	-0.891	-0.937	43.490	0.017	0.017	0.000	0.000	0.000	0.000
148	A	625	ASP	-1	-0.869	-0.929	46.995	0.016	0.016	0.000	0.000	0.000	0.000
149	A	626	LYS	1	0.876	0.929	48.482	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	627	GLY	0	-0.003	0.003	51.303	0.000	0.000	0.000	0.000	0.000	0.000
151	A	628	ASP	-1	-0.834	-0.901	51.373	0.015	0.015	0.000	0.000	0.000	0.000
152	A	629	GLY	0	0.029	0.016	51.654	0.000	0.000	0.000	0.000	0.000	0.000
153	A	630	SER	0	-0.120	-0.075	47.225	0.001	0.001	0.000	0.000	0.000	0.000
154	A	631	CYS	0	0.021	0.007	45.123	0.000	0.000	0.000	0.000	0.000	0.000
155	A	632	ASP	-1	-0.806	-0.881	43.721	0.021	0.021	0.000	0.000	0.000	0.000
156	A	633	VAL	0	-0.016	-0.013	38.365	0.000	0.000	0.000	0.000	0.000	0.000
157	A	634	ARG	1	0.857	0.901	37.781	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	635	TYR	0	-0.067	-0.041	30.118	0.000	0.000	0.000	0.000	0.000	0.000
159	A	636	TRP	0	-0.047	-0.050	33.529	0.001	0.001	0.000	0.000	0.000	0.000
160	A	637	PRO	0	-0.005	0.019	27.964	0.000	0.000	0.000	0.000	0.000	0.000
161	A	638	GLN	0	0.016	-0.013	28.627	0.001	0.001	0.000	0.000	0.000	0.000
162	A	639	GLU	-1	-0.879	-0.931	21.285	0.061	0.061	0.000	0.000	0.000	0.000
163	A	640	ALA	0	-0.017	0.008	21.112	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	641	GLY	0	-0.009	-0.015	20.578	0.004	0.004	0.000	0.000	0.000	0.000
165	A	642	GLU	-1	-0.875	-0.958	21.353	0.053	0.053	0.000	0.000	0.000	0.000
166	A	643	TYR	0	-0.034	-0.039	22.953	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	644	ALA	0	-0.006	-0.007	26.136	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	645	VAL	0	-0.001	-0.004	27.796	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	646	HIS	1	0.784	0.870	29.339	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	647	VAL	0	0.034	0.012	33.736	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	648	LEU	0	-0.051	-0.026	36.047	0.000	0.000	0.000	0.000	0.000	0.000
172	A	649	CYS	0	0.004	0.003	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	650	ASN	0	0.008	-0.015	42.851	0.000	0.000	0.000	0.000	0.000	0.000
174	A	651	SER	0	-0.012	-0.012	41.169	0.000	0.000	0.000	0.000	0.000	0.000
175	A	652	GLU	-1	-0.858	-0.889	38.877	0.022	0.022	0.000	0.000	0.000	0.000
176	A	653	ASP	-1	-0.803	-0.859	34.021	0.029	0.029	0.000	0.000	0.000	0.000
177	A	654	ILE	0	0.036	0.012	36.873	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	655	ARG	1	0.953	0.955	36.585	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	656	LEU	0	0.003	0.000	33.745	0.000	0.000	0.000	0.000	0.000	0.000
180	A	657	SER	0	-0.037	0.009	32.664	0.002	0.002	0.000	0.000	0.000	0.000
181	A	658	PRO	0	-0.059	-0.029	28.704	0.000	0.000	0.000	0.000	0.000	0.000
182	A	659	PHE	0	0.030	-0.001	30.040	0.000	0.000	0.000	0.000	0.000	0.000
183	A	660	MET	0	-0.058	-0.010	23.967	0.000	0.000	0.000	0.000	0.000	0.000
184	A	661	ALA	0	0.062	0.040	27.277	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	662	ASP	-1	-0.839	-0.909	23.110	0.061	0.061	0.000	0.000	0.000	0.000
186	A	663	ILE	0	-0.075	-0.015	24.609	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	664	ARG	1	0.886	0.949	23.571	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	665	ASP	-1	-0.863	-0.938	23.687	0.060	0.060	0.000	0.000	0.000	0.000
189	A	666	ALA	0	-0.060	-0.031	25.082	0.005	0.005	0.000	0.000	0.000	0.000
190	A	667	PRO	0	0.008	0.013	27.358	0.002	0.002	0.000	0.000	0.000	0.000
191	A	668	GLN	0	0.025	-0.019	28.365	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	669	ASP	-1	-0.937	-0.976	31.387	0.047	0.047	0.000	0.000	0.000	0.000
193	A	670	PHE	0	-0.033	-0.003	31.686	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	671	HIS	0	0.017	-0.001	33.738	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	672	PRO	0	0.026	0.016	35.319	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	673	ASP	-1	-0.904	-0.960	38.082	0.028	0.028	0.000	0.000	0.000	0.000
197	A	674	ARG	1	0.910	0.954	39.852	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	675	VAL	0	-0.039	0.001	39.735	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	676	LYS	1	0.907	0.956	42.807	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	677	ALA	0	0.040	0.028	46.185	0.000	0.000	0.000	0.000	0.000	0.000
201	A	678	ARG	1	0.883	0.933	47.789	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	679	GLY	0	0.057	0.021	51.549	0.000	0.000	0.000	0.000	0.000	0.000
203	A	680	PRO	0	0.109	0.047	54.087	0.000	0.000	0.000	0.000	0.000	0.000
204	A	681	GLY	0	-0.014	-0.004	53.386	0.000	0.000	0.000	0.000	0.000	0.000
205	A	682	LEU	0	-0.068	-0.024	48.902	0.000	0.000	0.000	0.000	0.000	0.000
206	A	683	GLU	-1	-0.951	-0.960	52.627	0.014	0.014	0.000	0.000	0.000	0.000
207	A	684	LYS	1	0.981	0.976	55.951	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	685	THR	0	-0.044	-0.033	57.578	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	686	GLY	0	0.051	0.040	60.055	0.000	0.000	0.000	0.000	0.000	0.000
210	A	687	VAL	0	0.010	0.021	55.760	0.000	0.000	0.000	0.000	0.000	0.000
211	A	688	ALA	0	-0.030	-0.020	59.068	0.000	0.000	0.000	0.000	0.000	0.000
212	A	689	VAL	0	-0.005	-0.007	58.255	0.000	0.000	0.000	0.000	0.000	0.000
213	A	690	ASN	0	-0.037	-0.016	58.282	0.000	0.000	0.000	0.000	0.000	0.000
214	A	691	LYS	1	0.993	1.004	58.689	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	692	PRO	0	0.000	-0.007	55.445	0.000	0.000	0.000	0.000	0.000	0.000
216	A	693	ALA	0	-0.005	0.015	53.534	0.000	0.000	0.000	0.000	0.000	0.000
217	A	694	GLU	-1	-0.922	-0.975	52.774	0.015	0.015	0.000	0.000	0.000	0.000
218	A	695	PHE	0	-0.038	-0.026	46.292	0.000	0.000	0.000	0.000	0.000	0.000
219	A	696	THR	0	-0.016	0.002	48.995	0.000	0.000	0.000	0.000	0.000	0.000
220	A	697	VAL	0	0.028	-0.001	42.860	0.000	0.000	0.000	0.000	0.000	0.000
221	A	698	ASP	-1	-0.911	-0.957	45.615	0.023	0.023	0.000	0.000	0.000	0.000
222	A	699	ALA	0	0.059	0.004	40.340	0.000	0.000	0.000	0.000	0.000	0.000
223	A	700	LYS	1	0.942	0.981	41.007	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	701	HIS	0	-0.036	-0.011	41.383	0.002	0.002	0.000	0.000	0.000	0.000
225	A	702	GLY	0	0.048	0.018	38.842	0.000	0.000	0.000	0.000	0.000	0.000
226	A	703	GLY	0	0.059	0.050	35.399	0.002	0.002	0.000	0.000	0.000	0.000
227	A	704	LYS	1	0.941	0.965	29.508	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	705	ALA	0	-0.004	-0.014	32.188	0.004	0.004	0.000	0.000	0.000	0.000
229	A	706	PRO	0	0.002	0.015	31.246	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	707	LEU	0	0.050	0.024	34.265	0.000	0.000	0.000	0.000	0.000	0.000
231	A	708	ARG	1	0.923	0.976	35.689	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	709	VAL	0	0.012	-0.002	38.111	0.000	0.000	0.000	0.000	0.000	0.000
233	A	710	GLN	0	-0.017	-0.002	38.661	0.001	0.001	0.000	0.000	0.000	0.000
234	A	711	VAL	0	0.024	-0.003	42.151	0.000	0.000	0.000	0.000	0.000	0.000
235	A	712	GLN	0	-0.023	0.007	42.522	0.001	0.001	0.000	0.000	0.000	0.000
236	A	713	ASP	-1	-0.774	-0.892	46.807	0.015	0.015	0.000	0.000	0.000	0.000
237	A	714	ASN	0	0.002	-0.016	48.873	0.000	0.000	0.000	0.000	0.000	0.000
238	A	715	GLU	-1	-0.881	-0.933	50.312	0.013	0.013	0.000	0.000	0.000	0.000
239	A	716	GLY	0	-0.064	-0.044	45.817	0.000	0.000	0.000	0.000	0.000	0.000
240	A	717	CYS	0	-0.035	-0.008	45.125	0.000	0.000	0.000	0.000	0.000	0.000
241	A	718	PRO	0	0.000	-0.007	42.751	0.000	0.000	0.000	0.000	0.000	0.000
242	A	719	VAL	0	-0.023	0.004	45.311	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	720	GLU	-1	-0.966	-0.975	46.304	0.016	0.016	0.000	0.000	0.000	0.000
244	A	721	ALA	0	-0.007	-0.026	45.313	0.000	0.000	0.000	0.000	0.000	0.000
245	A	722	LEU	0	-0.021	-0.005	45.743	0.000	0.000	0.000	0.000	0.000	0.000
246	A	723	VAL	0	-0.007	-0.021	42.311	0.000	0.000	0.000	0.000	0.000	0.000
247	A	724	LYS	1	0.932	0.969	44.306	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	725	ASP	-1	-0.856	-0.939	40.597	0.026	0.026	0.000	0.000	0.000	0.000
249	A	726	ASN	0	-0.060	-0.040	43.778	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	727	GLY	0	0.007	0.016	43.093	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	728	ASN	0	-0.008	-0.016	43.549	0.001	0.001	0.000	0.000	0.000	0.000
252	A	729	GLY	0	0.032	0.018	41.842	0.000	0.000	0.000	0.000	0.000	0.000
253	A	730	THR	0	-0.066	-0.031	42.863	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	731	TYR	0	0.050	0.026	39.220	0.000	0.000	0.000	0.000	0.000	0.000
255	A	732	SER	0	-0.009	-0.004	45.612	0.000	0.000	0.000	0.000	0.000	0.000
256	A	733	CYS	0	-0.060	-0.020	45.797	0.000	0.000	0.000	0.000	0.000	0.000
257	A	734	SER	0	0.019	0.018	48.433	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	735	TYR	0	0.041	0.009	49.257	0.000	0.000	0.000	0.000	0.000	0.000
259	A	736	VAL	0	-0.011	0.009	51.084	0.000	0.000	0.000	0.000	0.000	0.000
260	A	737	PRO	0	0.024	0.044	53.399	0.000	0.000	0.000	0.000	0.000	0.000
261	A	738	ARG	1	0.925	0.929	54.241	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	739	LYS	1	0.886	0.946	52.326	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	740	PRO	0	-0.032	-0.003	56.739	0.000	0.000	0.000	0.000	0.000	0.000
264	A	741	VAL	0	0.052	0.021	53.891	0.000	0.000	0.000	0.000	0.000	0.000
265	A	742	LYS	1	0.902	0.960	49.836	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	743	HIS	0	-0.030	-0.025	50.810	0.000	0.000	0.000	0.000	0.000	0.000
267	A	744	THR	0	-0.003	-0.004	46.059	0.000	0.000	0.000	0.000	0.000	0.000
268	A	745	ALA	0	0.010	0.005	45.995	0.000	0.000	0.000	0.000	0.000	0.000
269	A	746	MET	0	-0.028	0.007	41.231	0.001	0.001	0.000	0.000	0.000	0.000
270	A	747	VAL	0	-0.004	-0.008	41.579	0.000	0.000	0.000	0.000	0.000	0.000
271	A	748	SER	0	0.003	0.000	36.574	0.001	0.001	0.000	0.000	0.000	0.000
272	A	749	TRP	0	-0.009	-0.014	36.348	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	750	GLY	0	0.005	-0.016	32.327	0.001	0.001	0.000	0.000	0.000	0.000
274	A	751	GLY	0	0.028	0.007	31.583	0.002	0.002	0.000	0.000	0.000	0.000
275	A	752	VAL	0	0.011	0.019	32.979	0.000	0.000	0.000	0.000	0.000	0.000
276	A	753	SER	0	0.039	0.015	35.456	0.000	0.000	0.000	0.000	0.000	0.000
277	A	754	ILE	0	-0.048	-0.024	39.067	0.000	0.000	0.000	0.000	0.000	0.000
278	A	755	PRO	0	0.009	-0.003	41.468	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	756	ASN	0	-0.064	-0.047	44.568	0.000	0.000	0.000	0.000	0.000	0.000
280	A	757	SER	0	0.015	0.064	42.450	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	758	PRO	0	-0.002	-0.008	43.601	0.001	0.001	0.000	0.000	0.000	0.000
282	A	759	PHE	0	0.026	-0.008	45.427	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	760	ARG	1	0.801	0.895	46.513	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	761	VAL	0	-0.003	0.004	51.289	0.000	0.000	0.000	0.000	0.000	0.000
285	A	762	ASN	0	-0.017	-0.013	54.026	0.000	0.000	0.000	0.000	0.000	0.000
286	A	763	VAL	0	-0.012	0.017	55.393	0.000	0.000	0.000	0.000	0.000	0.000
287	A	764	GLY	0	0.030	0.010	58.240	0.000	0.000	0.000	0.000	0.000	0.000
288	A	765	ALA	0	0.023	-0.011	61.715	0.000	0.000	0.000	0.000	0.000	0.000
289	A	766	GLY	0	-0.020	0.007	64.139	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)