FMO DATABASE

FMODB ID: JQ2M9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3603446.241553
FMO2-HF: Nuclear repulsion	3494584.935578
FMO2-HF: Total energy	-108861.305975
FMO2-MP2: Total energy	-109176.075777

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.
-22.28	-18.394	21.369	-11.581	-13.672	-0.065

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 : -0.058 / q_NPA : -0.019

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	0.047	0.012	2.943	-2.377	-0.280	1.984	-1.577	-2.503	0.006
4	A	481	SER	0	-0.064	-0.045	5.679	-0.258	-0.193	-0.001	-0.013	-0.052	0.000
5	A	482	ALA	0	-0.003	0.009	7.026	0.052	0.052	0.000	0.000	0.000	0.000
6	A	483	CYS	0	-0.049	-0.002	7.467	0.096	0.096	0.000	0.000	0.000	0.000
7	A	484	ARG	1	0.852	0.918	10.214	0.203	0.203	0.000	0.000	0.000	0.000
8	A	485	ALA	0	-0.013	0.001	13.960	0.016	0.016	0.000	0.000	0.000	0.000
9	A	486	VAL	0	-0.030	-0.019	15.397	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	487	GLY	0	0.087	0.044	19.180	0.011	0.011	0.000	0.000	0.000	0.000
11	A	488	ARG	1	0.823	0.884	22.398	0.005	0.005	0.000	0.000	0.000	0.000
12	A	489	GLY	0	-0.008	-0.011	24.076	0.002	0.002	0.000	0.000	0.000	0.000
13	A	490	LEU	0	-0.043	-0.003	18.106	0.011	0.011	0.000	0.000	0.000	0.000
14	A	491	GLN	0	-0.031	-0.019	22.361	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	492	PRO	0	0.007	-0.004	24.769	0.005	0.005	0.000	0.000	0.000	0.000
16	A	493	LYS	1	0.879	0.938	27.129	0.014	0.014	0.000	0.000	0.000	0.000
17	A	494	GLY	0	0.029	0.009	30.573	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	495	VAL	0	0.023	0.026	27.371	0.000	0.000	0.000	0.000	0.000	0.000
19	A	496	ARG	1	0.736	0.829	30.860	0.000	0.000	0.000	0.000	0.000	0.000
20	A	497	VAL	0	0.014	0.003	32.609	0.002	0.002	0.000	0.000	0.000	0.000
21	A	498	LYS	1	0.816	0.881	33.760	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	499	GLU	-1	-0.824	-0.874	32.019	0.002	0.002	0.000	0.000	0.000	0.000
23	A	500	THR	0	-0.047	-0.032	27.299	0.004	0.004	0.000	0.000	0.000	0.000
24	A	501	ALA	0	0.004	0.012	25.906	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	502	ASP	-1	-0.870	-0.939	24.159	0.000	0.000	0.000	0.000	0.000	0.000
26	A	503	PHE	0	-0.013	-0.018	16.726	0.000	0.000	0.000	0.000	0.000	0.000
27	A	504	LYS	1	0.814	0.890	17.984	0.065	0.065	0.000	0.000	0.000	0.000
28	A	505	VAL	0	0.011	-0.001	11.698	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	506	TYR	0	-0.060	-0.035	13.592	0.000	0.000	0.000	0.000	0.000	0.000
30	A	507	THR	0	0.001	-0.030	8.447	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	508	LYS	1	0.805	0.883	8.189	0.026	0.026	0.000	0.000	0.000	0.000
32	A	509	GLY	0	0.038	0.016	7.619	0.039	0.039	0.000	0.000	0.000	0.000
33	A	510	ALA	0	-0.011	0.002	4.822	-0.619	-0.545	-0.001	-0.027	-0.046	0.000
34	A	511	GLY	0	-0.010	0.005	2.443	-5.264	-3.217	2.389	-2.158	-2.278	-0.018
35	A	512	SER	0	0.033	0.012	2.743	-5.179	-2.862	0.838	-1.268	-1.887	0.009
36	A	513	GLY	0	0.044	0.022	1.886	-9.862	-13.789	14.200	-5.746	-4.527	-0.059
37	A	514	GLU	-1	-0.860	-0.921	3.542	1.040	0.977	0.012	0.129	-0.078	0.000
38	A	515	LEU	0	0.016	0.017	6.595	0.125	0.125	0.000	0.000	0.000	0.000
39	A	516	LYS	1	0.825	0.904	8.735	-0.311	-0.311	0.000	0.000	0.000	0.000
40	A	517	VAL	0	0.027	0.013	11.318	0.006	0.006	0.000	0.000	0.000	0.000
41	A	518	THR	0	-0.052	-0.028	14.579	0.013	0.013	0.000	0.000	0.000	0.000
42	A	519	VAL	0	0.026	0.017	17.925	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	520	LYS	1	0.836	0.912	20.600	-0.129	-0.129	0.000	0.000	0.000	0.000
44	A	521	GLY	0	0.079	0.024	23.977	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	522	PRO	0	-0.014	-0.015	27.587	0.004	0.004	0.000	0.000	0.000	0.000
46	A	523	LYS	1	0.898	0.953	30.164	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	524	GLY	0	0.014	0.017	27.725	0.001	0.001	0.000	0.000	0.000	0.000
48	A	525	GLU	-1	-0.828	-0.897	22.031	0.128	0.128	0.000	0.000	0.000	0.000
49	A	526	GLU	-1	-0.854	-0.936	24.007	0.046	0.046	0.000	0.000	0.000	0.000
50	A	527	ARG	1	0.882	0.949	23.659	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	528	VAL	0	-0.010	-0.006	18.987	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	529	LYS	1	0.821	0.909	22.067	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	530	GLN	0	0.008	-0.004	14.130	0.008	0.008	0.000	0.000	0.000	0.000
54	A	531	LYS	1	0.918	0.956	19.260	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	532	ASP	-1	-0.792	-0.882	16.411	0.023	0.023	0.000	0.000	0.000	0.000
56	A	533	LEU	0	-0.067	-0.039	17.909	0.003	0.003	0.000	0.000	0.000	0.000
57	A	534	GLY	0	0.047	0.042	18.379	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	535	ASP	-1	-0.821	-0.915	16.115	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	536	GLY	0	0.017	0.028	12.268	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	537	VAL	0	-0.033	-0.007	12.496	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	538	TYR	0	-0.013	-0.016	11.998	0.028	0.028	0.000	0.000	0.000	0.000
62	A	539	GLY	0	0.010	0.001	15.930	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	540	PHE	0	-0.014	-0.025	14.327	0.015	0.015	0.000	0.000	0.000	0.000
64	A	541	GLU	-1	-0.806	-0.867	20.282	0.017	0.017	0.000	0.000	0.000	0.000
65	A	542	TYR	0	0.003	-0.006	22.985	0.010	0.010	0.000	0.000	0.000	0.000
66	A	543	TYR	0	-0.032	-0.049	25.379	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	544	PRO	0	0.059	0.061	28.129	0.002	0.002	0.000	0.000	0.000	0.000
68	A	545	MET	0	0.011	-0.014	30.411	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	546	VAL	0	-0.055	-0.022	33.240	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	547	PRO	0	0.053	0.039	33.277	0.002	0.002	0.000	0.000	0.000	0.000
71	A	548	GLY	0	0.000	-0.001	32.920	0.002	0.002	0.000	0.000	0.000	0.000
72	A	549	THR	0	-0.039	-0.037	27.314	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	550	TYR	0	-0.058	-0.038	25.592	0.005	0.005	0.000	0.000	0.000	0.000
74	A	551	ILE	0	-0.002	-0.006	20.709	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	552	VAL	0	0.016	0.016	17.948	0.010	0.010	0.000	0.000	0.000	0.000
76	A	553	THR	0	-0.009	0.005	14.403	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	554	ILE	0	-0.013	-0.015	12.023	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	555	THR	0	-0.018	-0.007	9.122	0.029	0.029	0.000	0.000	0.000	0.000
79	A	556	TRP	0	0.049	-0.001	2.143	-0.117	0.741	1.893	-0.818	-1.933	-0.003
80	A	557	GLY	0	-0.024	-0.020	3.804	0.171	0.523	0.056	-0.112	-0.295	0.000
81	A	558	GLY	0	0.011	0.019	4.795	0.417	0.483	-0.001	0.009	-0.073	0.000
82	A	559	GLN	0	-0.010	-0.005	6.560	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	560	ASN	0	0.013	0.010	8.174	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	561	ILE	0	0.025	0.018	8.563	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	562	GLY	0	0.009	-0.005	11.183	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	563	ARG	1	0.906	0.953	14.161	0.048	0.048	0.000	0.000	0.000	0.000
87	A	564	SER	0	-0.001	0.027	13.781	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	565	PRO	0	-0.040	-0.039	15.675	0.013	0.013	0.000	0.000	0.000	0.000
89	A	566	PHE	0	0.052	0.018	15.787	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	567	GLU	-1	-0.852	-0.908	20.382	0.037	0.037	0.000	0.000	0.000	0.000
91	A	568	VAL	0	-0.036	-0.017	23.749	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	569	LYS	1	0.840	0.919	26.360	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	570	VAL	0	-0.006	0.018	28.766	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	571	GLY	0	0.030	0.013	31.310	0.001	0.001	0.000	0.000	0.000	0.000
95	A	572	THR	0	0.006	-0.023	35.061	0.003	0.003	0.000	0.000	0.000	0.000
96	A	573	GLU	-1	-0.807	-0.889	37.870	0.013	0.013	0.000	0.000	0.000	0.000
97	A	574	CYS	0	-0.047	-0.015	39.248	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	575	GLY	0	0.059	0.034	40.833	0.001	0.001	0.000	0.000	0.000	0.000
99	A	576	ASN	0	-0.020	-0.021	44.270	0.000	0.000	0.000	0.000	0.000	0.000
100	A	577	GLN	0	0.002	0.003	41.326	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	578	LYS	1	0.889	0.930	45.309	0.007	0.007	0.000	0.000	0.000	0.000
102	A	579	VAL	0	0.015	0.012	42.893	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	580	ARG	1	0.864	0.934	42.182	0.009	0.009	0.000	0.000	0.000	0.000
104	A	581	ALA	0	0.017	0.008	38.728	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	582	TRP	0	-0.053	-0.053	38.466	0.000	0.000	0.000	0.000	0.000	0.000
106	A	583	GLY	0	0.084	0.025	37.699	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	584	PRO	0	0.020	0.015	34.694	0.000	0.000	0.000	0.000	0.000	0.000
108	A	585	GLY	0	0.059	0.024	32.925	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	586	LEU	0	-0.055	-0.013	32.275	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	587	GLU	-1	-0.842	-0.881	30.013	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	588	GLY	0	-0.017	-0.018	28.204	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	589	GLY	0	0.020	0.005	28.543	0.004	0.004	0.000	0.000	0.000	0.000
113	A	590	VAL	0	-0.086	-0.047	28.264	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	591	VAL	0	0.039	0.024	25.305	0.005	0.005	0.000	0.000	0.000	0.000
115	A	592	GLY	0	0.005	0.009	28.615	0.002	0.002	0.000	0.000	0.000	0.000
116	A	593	LYS	1	0.770	0.884	31.954	0.072	0.072	0.000	0.000	0.000	0.000
117	A	594	SER	0	-0.031	-0.029	33.424	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	595	ALA	0	-0.016	-0.004	32.222	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	596	ASP	-1	-0.852	-0.925	34.326	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	597	PHE	0	-0.067	-0.037	35.982	0.001	0.001	0.000	0.000	0.000	0.000
121	A	598	VAL	0	0.025	0.019	39.001	0.000	0.000	0.000	0.000	0.000	0.000
122	A	599	VAL	0	-0.005	-0.010	40.974	0.001	0.001	0.000	0.000	0.000	0.000
123	A	600	GLU	-1	-0.814	-0.903	43.501	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	601	ALA	0	0.019	0.012	46.355	0.001	0.001	0.000	0.000	0.000	0.000
125	A	602	ILE	0	-0.083	-0.039	46.421	0.000	0.000	0.000	0.000	0.000	0.000
126	A	603	GLY	0	-0.003	-0.011	49.848	0.001	0.001	0.000	0.000	0.000	0.000
127	A	604	ASP	-1	-0.911	-0.949	52.965	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	605	ASP	-1	-0.860	-0.902	52.434	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	606	VAL	0	0.015	-0.001	47.730	0.000	0.000	0.000	0.000	0.000	0.000
130	A	607	GLY	0	0.023	0.012	48.507	0.000	0.000	0.000	0.000	0.000	0.000
131	A	608	THR	0	-0.001	-0.003	45.097	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	609	LEU	0	0.029	0.015	43.305	0.001	0.001	0.000	0.000	0.000	0.000
133	A	610	GLY	0	-0.008	-0.004	40.912	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	611	PHE	0	-0.008	-0.010	37.372	0.001	0.001	0.000	0.000	0.000	0.000
135	A	612	SER	0	-0.031	-0.028	32.518	0.001	0.001	0.000	0.000	0.000	0.000
136	A	613	VAL	0	0.007	-0.001	29.789	0.002	0.002	0.000	0.000	0.000	0.000
137	A	614	GLU	-1	-0.803	-0.876	26.817	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	615	GLY	0	0.011	-0.008	24.546	0.001	0.001	0.000	0.000	0.000	0.000
139	A	616	PRO	0	-0.094	-0.025	21.129	0.004	0.004	0.000	0.000	0.000	0.000
140	A	617	SER	0	0.006	-0.020	22.617	0.003	0.003	0.000	0.000	0.000	0.000
141	A	618	GLN	0	-0.081	-0.046	25.958	0.007	0.007	0.000	0.000	0.000	0.000
142	A	619	ALA	0	0.017	0.024	29.647	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	620	LYS	1	0.882	0.944	31.398	0.055	0.055	0.000	0.000	0.000	0.000
144	A	621	ILE	0	0.030	0.006	34.397	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	622	GLU	-1	-0.831	-0.898	37.161	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	623	CYS	0	-0.010	-0.009	40.598	0.000	0.000	0.000	0.000	0.000	0.000
147	A	624	ASP	-1	-0.823	-0.889	43.288	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	625	ASP	-1	-0.851	-0.908	46.773	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	626	LYS	1	0.761	0.853	48.117	0.024	0.024	0.000	0.000	0.000	0.000
150	A	627	GLY	0	0.002	0.008	51.348	0.001	0.001	0.000	0.000	0.000	0.000
151	A	628	ASP	-1	-0.788	-0.856	51.413	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	629	GLY	0	0.028	0.021	52.217	0.001	0.001	0.000	0.000	0.000	0.000
153	A	630	SER	0	-0.081	-0.063	47.364	0.000	0.000	0.000	0.000	0.000	0.000
154	A	631	CYS	0	-0.046	-0.023	45.454	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	632	ASP	-1	-0.758	-0.845	43.706	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	633	VAL	0	-0.017	-0.023	38.589	0.000	0.000	0.000	0.000	0.000	0.000
157	A	634	ARG	1	0.862	0.928	37.612	0.040	0.040	0.000	0.000	0.000	0.000
158	A	635	TYR	0	-0.022	-0.030	29.829	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	636	TRP	0	-0.011	-0.019	33.622	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	637	PRO	0	0.009	0.019	27.946	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	638	GLN	0	-0.012	-0.029	28.323	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	639	GLU	-1	-0.829	-0.880	21.271	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	640	ALA	0	0.004	0.013	21.129	0.013	0.013	0.000	0.000	0.000	0.000
164	A	641	GLY	0	-0.008	-0.006	20.235	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	642	GLU	-1	-0.828	-0.921	21.076	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	643	TYR	0	-0.037	-0.042	22.852	0.000	0.000	0.000	0.000	0.000	0.000
167	A	644	ALA	0	-0.005	-0.011	26.006	0.006	0.006	0.000	0.000	0.000	0.000
168	A	645	VAL	0	0.012	0.006	28.046	0.001	0.001	0.000	0.000	0.000	0.000
169	A	646	HIS	1	0.795	0.887	29.873	0.028	0.028	0.000	0.000	0.000	0.000
170	A	647	VAL	0	0.015	0.002	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	648	LEU	0	-0.027	-0.007	35.943	0.003	0.003	0.000	0.000	0.000	0.000
172	A	649	CYS	0	-0.016	-0.005	39.477	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	650	ASN	0	-0.046	-0.049	43.039	0.001	0.001	0.000	0.000	0.000	0.000
174	A	651	SER	0	0.002	-0.001	41.568	0.001	0.001	0.000	0.000	0.000	0.000
175	A	652	GLU	-1	-0.816	-0.873	38.332	0.000	0.000	0.000	0.000	0.000	0.000
176	A	653	ASP	-1	-0.775	-0.839	34.291	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	654	ILE	0	0.006	0.016	37.182	0.003	0.003	0.000	0.000	0.000	0.000
178	A	655	ARG	1	0.990	0.971	36.694	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	656	LEU	0	-0.017	-0.009	33.611	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	657	SER	0	-0.014	0.016	32.659	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	658	PRO	0	-0.062	-0.031	28.842	0.004	0.004	0.000	0.000	0.000	0.000
182	A	659	PHE	0	0.041	0.004	30.226	0.003	0.003	0.000	0.000	0.000	0.000
183	A	660	MET	0	-0.059	-0.010	24.271	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	661	ALA	0	0.059	0.042	27.115	0.001	0.001	0.000	0.000	0.000	0.000
185	A	662	ASP	-1	-0.755	-0.863	21.453	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	663	ILE	0	-0.061	0.001	24.443	0.004	0.004	0.000	0.000	0.000	0.000
187	A	664	ARG	1	0.822	0.918	23.592	0.069	0.069	0.000	0.000	0.000	0.000
188	A	665	ASP	-1	-0.770	-0.887	23.613	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	666	ALA	0	-0.080	-0.064	25.329	0.009	0.009	0.000	0.000	0.000	0.000
190	A	667	PRO	0	0.002	0.020	27.033	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	668	GLN	0	0.047	0.002	28.170	0.011	0.011	0.000	0.000	0.000	0.000
192	A	669	ASP	-1	-0.830	-0.921	31.058	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	670	PHE	0	-0.044	-0.011	31.627	0.005	0.005	0.000	0.000	0.000	0.000
194	A	671	HIS	0	0.029	0.009	33.480	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	672	PRO	0	0.028	0.018	35.161	0.005	0.005	0.000	0.000	0.000	0.000
196	A	673	ASP	-1	-0.834	-0.927	37.987	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	674	ARG	1	0.886	0.944	38.476	0.057	0.057	0.000	0.000	0.000	0.000
198	A	675	VAL	0	-0.052	-0.007	39.547	0.003	0.003	0.000	0.000	0.000	0.000
199	A	676	LYS	1	0.853	0.912	42.745	0.033	0.033	0.000	0.000	0.000	0.000
200	A	677	ALA	0	0.033	0.033	45.858	0.001	0.001	0.000	0.000	0.000	0.000
201	A	678	ARG	1	0.890	0.927	47.494	0.027	0.027	0.000	0.000	0.000	0.000
202	A	679	GLY	0	0.053	0.028	51.365	0.000	0.000	0.000	0.000	0.000	0.000
203	A	680	PRO	0	0.105	0.055	53.950	0.000	0.000	0.000	0.000	0.000	0.000
204	A	681	GLY	0	-0.027	-0.016	52.978	0.000	0.000	0.000	0.000	0.000	0.000
205	A	682	LEU	0	-0.066	-0.018	48.705	0.000	0.000	0.000	0.000	0.000	0.000
206	A	683	GLU	-1	-0.911	-0.941	52.343	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	684	LYS	1	0.967	0.973	55.767	0.018	0.018	0.000	0.000	0.000	0.000
208	A	685	THR	0	0.005	-0.016	57.428	0.001	0.001	0.000	0.000	0.000	0.000
209	A	686	GLY	0	0.038	0.041	59.559	0.000	0.000	0.000	0.000	0.000	0.000
210	A	687	VAL	0	0.015	0.014	55.617	0.001	0.001	0.000	0.000	0.000	0.000
211	A	688	ALA	0	-0.026	-0.016	58.896	0.000	0.000	0.000	0.000	0.000	0.000
212	A	689	VAL	0	0.014	0.007	58.584	0.000	0.000	0.000	0.000	0.000	0.000
213	A	690	ASN	0	-0.048	-0.031	58.194	0.000	0.000	0.000	0.000	0.000	0.000
214	A	691	LYS	1	0.916	0.972	58.820	0.011	0.011	0.000	0.000	0.000	0.000
215	A	692	PRO	0	-0.001	-0.014	55.491	0.000	0.000	0.000	0.000	0.000	0.000
216	A	693	ALA	0	0.018	0.031	53.203	0.000	0.000	0.000	0.000	0.000	0.000
217	A	694	GLU	-1	-0.862	-0.942	52.503	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	695	PHE	0	-0.067	-0.036	46.381	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	696	THR	0	-0.009	0.005	49.113	0.000	0.000	0.000	0.000	0.000	0.000
220	A	697	VAL	0	0.056	0.007	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	698	ASP	-1	-0.831	-0.893	45.610	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	699	ALA	0	0.064	0.013	40.529	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	700	LYS	1	0.858	0.935	40.730	0.025	0.025	0.000	0.000	0.000	0.000
224	A	701	HIS	0	-0.014	0.000	40.957	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	702	GLY	0	0.036	0.014	38.658	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	703	GLY	0	0.038	0.035	34.979	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	704	LYS	1	0.833	0.900	29.688	0.068	0.068	0.000	0.000	0.000	0.000
228	A	705	ALA	0	-0.003	0.000	31.955	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	706	PRO	0	0.024	0.023	31.310	0.003	0.003	0.000	0.000	0.000	0.000
230	A	707	LEU	0	0.023	0.016	34.320	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	708	ARG	1	0.733	0.836	34.832	0.029	0.029	0.000	0.000	0.000	0.000
232	A	709	VAL	0	0.010	0.000	37.638	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	710	GLN	0	-0.004	0.004	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	711	VAL	0	0.009	0.003	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	712	GLN	0	0.023	0.034	42.721	0.001	0.001	0.000	0.000	0.000	0.000
236	A	713	ASP	-1	-0.704	-0.845	47.253	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	714	ASN	0	0.015	-0.011	49.130	0.000	0.000	0.000	0.000	0.000	0.000
238	A	715	GLU	-1	-0.846	-0.904	50.762	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	716	GLY	0	-0.050	-0.020	46.547	0.001	0.001	0.000	0.000	0.000	0.000
240	A	717	CYS	0	-0.049	-0.010	45.728	0.001	0.001	0.000	0.000	0.000	0.000
241	A	718	PRO	0	0.017	-0.010	43.231	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	719	VAL	0	-0.039	-0.012	45.701	0.001	0.001	0.000	0.000	0.000	0.000
243	A	720	GLU	-1	-0.901	-0.942	47.019	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	721	ALA	0	0.019	-0.008	45.435	0.000	0.000	0.000	0.000	0.000	0.000
245	A	722	LEU	0	-0.028	-0.003	45.819	0.000	0.000	0.000	0.000	0.000	0.000
246	A	723	VAL	0	-0.009	-0.020	42.718	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	724	LYS	1	0.868	0.929	44.734	0.014	0.014	0.000	0.000	0.000	0.000
248	A	725	ASP	-1	-0.804	-0.896	40.690	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	726	ASN	0	-0.046	-0.018	43.934	0.003	0.003	0.000	0.000	0.000	0.000
250	A	727	GLY	0	0.011	0.011	43.347	0.001	0.001	0.000	0.000	0.000	0.000
251	A	728	ASN	0	0.009	0.016	43.972	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	729	GLY	0	0.053	0.023	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	730	THR	0	-0.087	-0.061	42.817	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	731	TYR	0	0.008	-0.010	39.828	0.000	0.000	0.000	0.000	0.000	0.000
255	A	732	SER	0	-0.001	-0.006	45.628	0.000	0.000	0.000	0.000	0.000	0.000
256	A	733	CYS	0	-0.074	-0.031	46.033	0.000	0.000	0.000	0.000	0.000	0.000
257	A	734	SER	0	0.008	0.007	48.284	0.001	0.001	0.000	0.000	0.000	0.000
258	A	735	TYR	0	0.029	0.000	48.806	0.000	0.000	0.000	0.000	0.000	0.000
259	A	736	VAL	0	0.006	0.014	50.822	0.000	0.000	0.000	0.000	0.000	0.000
260	A	737	PRO	0	0.003	0.029	53.493	0.001	0.001	0.000	0.000	0.000	0.000
261	A	738	ARG	1	0.869	0.906	53.690	0.007	0.007	0.000	0.000	0.000	0.000
262	A	739	LYS	1	0.809	0.892	52.622	0.007	0.007	0.000	0.000	0.000	0.000
263	A	740	PRO	0	-0.013	-0.005	57.169	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	741	VAL	0	0.017	0.011	54.640	0.000	0.000	0.000	0.000	0.000	0.000
265	A	742	LYS	1	0.837	0.923	49.558	0.016	0.016	0.000	0.000	0.000	0.000
266	A	743	HIS	0	-0.042	-0.034	51.139	0.001	0.001	0.000	0.000	0.000	0.000
267	A	744	THR	0	0.011	0.001	46.077	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	745	ALA	0	0.017	0.008	46.145	0.001	0.001	0.000	0.000	0.000	0.000
269	A	746	MET	0	-0.023	0.007	41.177	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	747	VAL	0	-0.004	-0.011	41.681	0.001	0.001	0.000	0.000	0.000	0.000
271	A	748	SER	0	0.009	0.004	36.839	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	749	TRP	0	0.023	0.001	36.153	0.004	0.004	0.000	0.000	0.000	0.000
273	A	750	GLY	0	-0.002	-0.015	32.241	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	751	GLY	0	0.027	0.022	31.076	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	752	VAL	0	0.015	0.011	32.466	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	753	SER	0	0.041	0.009	35.297	0.003	0.003	0.000	0.000	0.000	0.000
277	A	754	ILE	0	-0.041	-0.001	39.024	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	755	PRO	0	0.017	-0.007	41.409	0.002	0.002	0.000	0.000	0.000	0.000
279	A	756	ASN	0	-0.064	-0.040	44.742	0.000	0.000	0.000	0.000	0.000	0.000
280	A	757	SER	0	-0.027	0.019	42.121	0.003	0.003	0.000	0.000	0.000	0.000
281	A	758	PRO	0	0.003	0.008	43.462	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	759	PHE	0	0.040	-0.008	45.229	0.000	0.000	0.000	0.000	0.000	0.000
283	A	760	ARG	1	0.762	0.842	46.924	0.023	0.023	0.000	0.000	0.000	0.000
284	A	761	VAL	0	-0.010	-0.002	50.962	0.000	0.000	0.000	0.000	0.000	0.000
285	A	762	ASN	0	-0.025	-0.019	53.903	0.000	0.000	0.000	0.000	0.000	0.000
286	A	763	VAL	0	-0.030	0.009	55.271	0.000	0.000	0.000	0.000	0.000	0.000
287	A	764	GLY	0	0.048	0.020	58.132	0.001	0.001	0.000	0.000	0.000	0.000
288	A	765	ALA	0	0.016	-0.016	61.676	0.000	0.000	0.000	0.000	0.000	0.000
289	A	766	GLY	0	-0.019	0.006	64.172	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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