FMO DATABASE

FMODB ID: M933Z

Calculation Name: 2PAW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PAW

Chain ID: A

ChEMBL ID:

UniProt ID: P26446

Base Structure: X-ray

Registration Date: 2023-09-26

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5579129.812701
FMO2-HF: Nuclear repulsion	5442543.926175
FMO2-HF: Total energy	-136585.886526
FMO2-MP2: Total energy	-136985.602021

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:662:LYS)

Summations of interaction energy for fragment #1(A:662:LYS)

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.
-64.67	-53.812	1.57	-6.091	-6.336	-0.044

Interaction energy analysis for fragmet #1(A:662:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 0.983

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	664	LYS	1	0.946	0.964	3.596	31.996	35.477	-0.010	-1.690	-1.780	0.005
4	A	665	LEU	0	-0.012	0.014	6.148	5.239	5.239	0.000	0.000	0.000	0.000
5	A	666	ALA	0	0.037	0.029	6.601	-4.095	-4.095	0.000	0.000	0.000	0.000
6	A	667	LYS	1	0.988	0.977	6.460	36.323	36.323	0.000	0.000	0.000	0.000
7	A	668	PRO	0	0.058	0.016	7.866	-0.898	-0.898	0.000	0.000	0.000	0.000
8	A	669	ILE	0	0.037	0.017	10.102	1.056	1.056	0.000	0.000	0.000	0.000
9	A	670	GLN	0	-0.034	-0.011	3.501	-7.703	-6.952	0.006	-0.392	-0.365	-0.003
10	A	671	ASP	-1	-0.908	-0.971	7.546	-31.077	-31.077	0.000	0.000	0.000	0.000
11	A	672	LEU	0	-0.081	-0.030	9.659	2.116	2.116	0.000	0.000	0.000	0.000
12	A	673	ILE	0	0.014	0.011	9.507	1.651	1.651	0.000	0.000	0.000	0.000
13	A	674	LYS	1	0.920	0.955	5.486	43.045	43.045	0.000	0.000	0.000	0.000
14	A	675	MET	0	-0.016	-0.002	10.811	1.673	1.673	0.000	0.000	0.000	0.000
15	A	676	ILE	0	-0.039	-0.017	14.139	1.261	1.261	0.000	0.000	0.000	0.000
16	A	677	PHE	0	-0.020	-0.008	13.244	1.029	1.029	0.000	0.000	0.000	0.000
17	A	678	ASP	-1	-0.816	-0.885	15.228	-18.870	-18.870	0.000	0.000	0.000	0.000
18	A	679	VAL	0	0.033	-0.003	16.025	1.330	1.330	0.000	0.000	0.000	0.000
19	A	680	GLU	-1	-0.976	-0.991	18.411	-14.318	-14.318	0.000	0.000	0.000	0.000
20	A	681	SER	0	-0.017	-0.019	18.776	1.129	1.129	0.000	0.000	0.000	0.000
21	A	682	MET	0	-0.029	-0.018	18.164	1.037	1.037	0.000	0.000	0.000	0.000
22	A	683	LYS	1	0.934	0.971	22.324	14.402	14.402	0.000	0.000	0.000	0.000
23	A	684	LYS	1	0.990	1.007	21.596	14.510	14.510	0.000	0.000	0.000	0.000
24	A	685	ALA	0	0.010	0.011	25.190	0.506	0.506	0.000	0.000	0.000	0.000
25	A	686	MET	0	-0.010	-0.020	27.019	0.280	0.280	0.000	0.000	0.000	0.000
26	A	687	VAL	0	0.009	0.008	28.618	0.386	0.386	0.000	0.000	0.000	0.000
27	A	688	GLU	-1	-0.881	-0.937	28.601	-10.832	-10.832	0.000	0.000	0.000	0.000
28	A	689	PHE	0	-0.084	-0.035	29.119	0.292	0.292	0.000	0.000	0.000	0.000
29	A	690	GLU	-1	-0.939	-0.977	33.462	-8.040	-8.040	0.000	0.000	0.000	0.000
30	A	691	ILE	0	-0.021	-0.005	31.594	0.220	0.220	0.000	0.000	0.000	0.000
31	A	692	ASP	-1	-0.824	-0.929	33.248	-9.168	-9.168	0.000	0.000	0.000	0.000
32	A	693	LEU	0	-0.032	-0.032	27.612	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	694	GLN	0	-0.050	-0.010	30.609	-0.172	-0.172	0.000	0.000	0.000	0.000
34	A	695	LYS	1	0.913	0.965	32.997	8.178	8.178	0.000	0.000	0.000	0.000
35	A	696	MET	0	-0.060	-0.015	32.013	0.015	0.015	0.000	0.000	0.000	0.000
36	A	697	PRO	0	0.042	0.039	27.716	-0.282	-0.282	0.000	0.000	0.000	0.000
37	A	698	LEU	0	0.071	0.009	22.218	0.103	0.103	0.000	0.000	0.000	0.000
38	A	699	GLY	0	-0.071	-0.025	25.821	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	700	LYS	1	0.920	0.959	26.536	9.426	9.426	0.000	0.000	0.000	0.000
40	A	701	LEU	0	-0.007	0.003	26.714	0.338	0.338	0.000	0.000	0.000	0.000
41	A	702	SER	0	0.018	0.018	29.010	-0.145	-0.145	0.000	0.000	0.000	0.000
42	A	703	LYS	1	1.001	0.972	29.034	11.123	11.123	0.000	0.000	0.000	0.000
43	A	704	ARG	0	0.093	0.050	30.175	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	705	GLN	0	-0.017	-0.013	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	706	ILE	0	0.052	0.019	30.787	0.254	0.254	0.000	0.000	0.000	0.000
46	A	707	GLN	0	-0.039	-0.023	35.196	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	708	SER	0	-0.008	0.000	37.741	0.308	0.308	0.000	0.000	0.000	0.000
48	A	709	ALA	0	-0.010	-0.006	37.615	0.221	0.221	0.000	0.000	0.000	0.000
49	A	710	TYR	0	-0.030	-0.060	34.973	0.107	0.107	0.000	0.000	0.000	0.000
50	A	711	SER	0	0.017	-0.004	40.171	0.191	0.191	0.000	0.000	0.000	0.000
51	A	712	ILE	0	-0.006	0.013	42.482	0.173	0.173	0.000	0.000	0.000	0.000
52	A	713	LEU	0	-0.005	-0.008	39.890	0.164	0.164	0.000	0.000	0.000	0.000
53	A	714	ASN	0	-0.036	-0.017	43.967	0.145	0.145	0.000	0.000	0.000	0.000
54	A	715	GLU	-1	-0.933	-0.971	45.849	-6.491	-6.491	0.000	0.000	0.000	0.000
55	A	716	VAL	0	-0.033	-0.013	46.319	0.149	0.149	0.000	0.000	0.000	0.000
56	A	717	GLN	0	0.000	-0.004	46.692	0.046	0.046	0.000	0.000	0.000	0.000
57	A	718	GLN	0	0.010	-0.003	48.698	0.201	0.201	0.000	0.000	0.000	0.000
58	A	719	ALA	0	-0.001	0.024	51.763	0.136	0.136	0.000	0.000	0.000	0.000
59	A	720	VAL	0	-0.037	-0.011	50.491	0.120	0.120	0.000	0.000	0.000	0.000
60	A	721	SER	0	-0.084	-0.046	51.953	0.068	0.068	0.000	0.000	0.000	0.000
61	A	722	ASP	-1	-0.924	-0.955	54.514	-5.739	-5.739	0.000	0.000	0.000	0.000
62	A	723	GLY	0	-0.054	-0.010	56.890	0.115	0.115	0.000	0.000	0.000	0.000
63	A	724	GLY	0	-0.025	-0.023	56.709	0.083	0.083	0.000	0.000	0.000	0.000
64	A	725	SER	0	0.007	-0.016	57.692	0.022	0.022	0.000	0.000	0.000	0.000
65	A	726	GLU	-1	-0.844	-0.925	56.450	-5.601	-5.601	0.000	0.000	0.000	0.000
66	A	727	SER	0	-0.053	-0.035	55.347	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	728	GLN	0	0.052	0.032	53.393	-0.101	-0.101	0.000	0.000	0.000	0.000
68	A	729	ILE	0	0.035	0.022	50.931	-0.158	-0.158	0.000	0.000	0.000	0.000
69	A	730	LEU	0	-0.043	-0.008	50.501	-0.158	-0.158	0.000	0.000	0.000	0.000
70	A	731	ASP	-1	-0.890	-0.952	50.394	-6.432	-6.432	0.000	0.000	0.000	0.000
71	A	732	LEU	0	0.011	-0.009	47.984	-0.171	-0.171	0.000	0.000	0.000	0.000
72	A	733	SER	0	-0.017	-0.012	46.282	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	734	ASN	0	-0.014	-0.005	45.456	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	735	ARG	1	0.933	0.967	45.308	6.507	6.507	0.000	0.000	0.000	0.000
75	A	736	PHE	0	0.008	0.010	38.700	-0.204	-0.204	0.000	0.000	0.000	0.000
76	A	737	TYR	0	-0.008	-0.036	40.869	-0.277	-0.277	0.000	0.000	0.000	0.000
77	A	738	THR	0	-0.066	-0.016	41.022	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	739	LEU	0	-0.054	-0.015	38.501	-0.173	-0.173	0.000	0.000	0.000	0.000
79	A	740	ILE	0	-0.033	-0.024	34.954	-0.333	-0.333	0.000	0.000	0.000	0.000
80	A	741	PRO	0	-0.014	0.007	35.900	0.116	0.116	0.000	0.000	0.000	0.000
81	A	742	HIS	0	0.030	0.001	36.177	-0.287	-0.287	0.000	0.000	0.000	0.000
82	A	743	ASP	-1	-0.879	-0.931	36.212	-8.396	-8.396	0.000	0.000	0.000	0.000
83	A	744	PHE	0	-0.006	-0.005	38.004	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	745	GLY	0	0.033	0.014	40.057	0.142	0.142	0.000	0.000	0.000	0.000
85	A	746	MET	0	-0.041	-0.033	41.125	0.136	0.136	0.000	0.000	0.000	0.000
86	A	747	LYS	1	0.909	0.978	41.628	7.867	7.867	0.000	0.000	0.000	0.000
87	A	748	LYS	1	0.954	0.965	45.279	6.377	6.377	0.000	0.000	0.000	0.000
88	A	749	PRO	0	0.002	0.012	44.502	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	750	PRO	0	0.012	0.019	43.850	0.187	0.187	0.000	0.000	0.000	0.000
90	A	751	LEU	0	0.058	0.035	45.955	-0.118	-0.118	0.000	0.000	0.000	0.000
91	A	752	LEU	0	-0.024	0.001	43.355	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	753	SER	0	0.011	-0.017	47.189	0.094	0.094	0.000	0.000	0.000	0.000
93	A	754	ASN	0	0.040	0.035	47.001	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	755	LEU	0	0.082	0.013	47.084	-0.167	-0.167	0.000	0.000	0.000	0.000
95	A	756	GLU	-1	-0.927	-0.953	44.581	-7.112	-7.112	0.000	0.000	0.000	0.000
96	A	757	TYR	0	-0.038	-0.035	41.448	-0.292	-0.292	0.000	0.000	0.000	0.000
97	A	758	ILE	0	0.011	0.002	42.128	-0.218	-0.218	0.000	0.000	0.000	0.000
98	A	759	GLN	0	0.049	0.022	41.477	-0.150	-0.150	0.000	0.000	0.000	0.000
99	A	760	ALA	0	0.003	0.011	38.608	-0.243	-0.243	0.000	0.000	0.000	0.000
100	A	761	LYS	1	0.865	0.936	37.076	8.224	8.224	0.000	0.000	0.000	0.000
101	A	762	VAL	0	-0.008	-0.002	37.384	-0.193	-0.193	0.000	0.000	0.000	0.000
102	A	763	GLN	0	0.018	0.009	35.118	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	764	MET	0	-0.053	0.018	33.188	-0.368	-0.368	0.000	0.000	0.000	0.000
104	A	765	LEU	0	-0.025	-0.013	32.298	-0.373	-0.373	0.000	0.000	0.000	0.000
105	A	766	ASP	-1	-0.763	-0.846	32.371	-9.399	-9.399	0.000	0.000	0.000	0.000
106	A	767	ASN	0	-0.048	-0.046	28.729	-0.675	-0.675	0.000	0.000	0.000	0.000
107	A	768	LEU	0	-0.007	-0.009	27.877	-0.478	-0.478	0.000	0.000	0.000	0.000
108	A	769	LEU	0	-0.033	-0.014	28.305	-0.313	-0.313	0.000	0.000	0.000	0.000
109	A	770	ASP	-1	-0.877	-0.922	24.906	-12.212	-12.212	0.000	0.000	0.000	0.000
110	A	771	ILE	0	-0.017	-0.004	23.654	-0.661	-0.661	0.000	0.000	0.000	0.000
111	A	772	GLU	-1	-0.918	-0.965	23.482	-12.405	-12.405	0.000	0.000	0.000	0.000
112	A	773	VAL	0	0.003	0.008	22.262	-0.350	-0.350	0.000	0.000	0.000	0.000
113	A	774	ALA	0	0.020	0.006	19.498	-0.651	-0.651	0.000	0.000	0.000	0.000
114	A	775	TYR	0	0.027	-0.006	19.184	-0.734	-0.734	0.000	0.000	0.000	0.000
115	A	776	SER	0	-0.042	-0.030	20.312	-0.490	-0.490	0.000	0.000	0.000	0.000
116	A	777	LEU	0	-0.031	-0.005	17.856	-0.275	-0.275	0.000	0.000	0.000	0.000
117	A	778	LEU	0	-0.039	-0.016	13.883	-0.812	-0.812	0.000	0.000	0.000	0.000
118	A	779	ARG	1	0.887	0.957	16.306	12.747	12.747	0.000	0.000	0.000	0.000
119	A	780	GLY	0	0.005	0.011	18.764	0.503	0.503	0.000	0.000	0.000	0.000
120	A	781	GLY	0	0.001	0.000	16.751	-0.746	-0.746	0.000	0.000	0.000	0.000
121	A	782	ASN	0	-0.066	-0.046	12.625	-2.715	-2.715	0.000	0.000	0.000	0.000
122	A	783	GLU	-1	-0.926	-0.967	11.994	-18.916	-18.916	0.000	0.000	0.000	0.000
123	A	784	ASP	-1	-0.905	-0.956	9.665	-23.630	-23.630	0.000	0.000	0.000	0.000
124	A	785	GLY	0	0.028	0.014	8.311	-1.312	-1.312	0.000	0.000	0.000	0.000
125	A	786	ASP	-1	-0.962	-0.963	6.495	-25.669	-25.669	0.000	0.000	0.000	0.000
126	A	787	LYS	1	0.811	0.916	5.312	21.009	21.009	0.000	0.000	0.000	0.000
127	A	788	ASP	-1	-0.841	-0.931	2.636	-89.098	-82.627	1.575	-3.986	-4.060	-0.046
128	A	789	PRO	0	0.074	0.013	4.529	4.301	4.456	-0.001	-0.023	-0.131	0.000
129	A	790	ILE	0	-0.072	-0.024	4.825	4.620	4.620	0.000	0.000	0.000	0.000
130	A	791	ASP	-1	-0.734	-0.866	6.106	-44.507	-44.507	0.000	0.000	0.000	0.000
131	A	792	ILE	0	0.063	0.042	8.173	3.786	3.786	0.000	0.000	0.000	0.000
132	A	793	ASN	0	-0.008	-0.018	10.359	4.501	4.501	0.000	0.000	0.000	0.000
133	A	794	TYR	0	0.013	0.013	10.654	2.066	2.066	0.000	0.000	0.000	0.000
134	A	795	GLU	-1	-0.883	-0.950	11.033	-23.014	-23.014	0.000	0.000	0.000	0.000
135	A	796	LYS	1	0.809	0.924	14.039	22.990	22.990	0.000	0.000	0.000	0.000
136	A	797	LEU	0	-0.046	-0.024	14.920	1.345	1.345	0.000	0.000	0.000	0.000
137	A	798	ARG	1	0.885	0.968	17.629	15.567	15.567	0.000	0.000	0.000	0.000
138	A	799	THR	0	-0.012	-0.033	17.927	1.319	1.319	0.000	0.000	0.000	0.000
139	A	800	ASP	-1	-0.905	-0.932	17.072	-18.856	-18.856	0.000	0.000	0.000	0.000
140	A	801	ILE	0	-0.009	-0.011	14.638	0.690	0.690	0.000	0.000	0.000	0.000
141	A	802	LYS	1	0.896	0.943	15.042	17.526	17.526	0.000	0.000	0.000	0.000
142	A	803	VAL	0	0.000	0.000	13.636	0.330	0.330	0.000	0.000	0.000	0.000
143	A	804	VAL	0	-0.017	-0.005	16.774	0.343	0.343	0.000	0.000	0.000	0.000
144	A	805	ASP	-1	-0.842	-0.922	20.173	-14.516	-14.516	0.000	0.000	0.000	0.000
145	A	806	LYS	1	0.874	0.928	19.440	15.751	15.751	0.000	0.000	0.000	0.000
146	A	807	ASP	-1	-0.887	-0.936	22.882	-12.175	-12.175	0.000	0.000	0.000	0.000
147	A	808	SER	0	-0.040	-0.017	24.581	0.652	0.652	0.000	0.000	0.000	0.000
148	A	809	GLU	-1	-0.807	-0.933	26.835	-9.887	-9.887	0.000	0.000	0.000	0.000
149	A	810	GLU	-1	-0.837	-0.897	25.469	-12.471	-12.471	0.000	0.000	0.000	0.000
150	A	811	ALA	0	0.001	0.008	24.308	0.100	0.100	0.000	0.000	0.000	0.000
151	A	812	LYS	1	0.831	0.930	26.160	10.659	10.659	0.000	0.000	0.000	0.000
152	A	813	ILE	0	0.033	0.012	29.383	0.179	0.179	0.000	0.000	0.000	0.000
153	A	814	ILE	0	0.002	0.003	25.656	0.164	0.164	0.000	0.000	0.000	0.000
154	A	815	LYS	1	0.907	0.933	23.817	12.663	12.663	0.000	0.000	0.000	0.000
155	A	816	GLN	0	-0.033	-0.010	28.608	0.185	0.185	0.000	0.000	0.000	0.000
156	A	817	TYR	0	0.019	0.004	30.878	0.249	0.249	0.000	0.000	0.000	0.000
157	A	818	VAL	0	-0.055	-0.002	27.150	0.121	0.121	0.000	0.000	0.000	0.000
158	A	819	LYS	1	0.922	0.958	30.636	9.310	9.310	0.000	0.000	0.000	0.000
159	A	820	ASN	0	0.013	0.005	32.699	0.192	0.192	0.000	0.000	0.000	0.000
160	A	821	THR	0	-0.024	0.000	33.702	0.161	0.161	0.000	0.000	0.000	0.000
161	A	822	HIS	0	-0.038	-0.030	32.595	0.020	0.020	0.000	0.000	0.000	0.000
162	A	823	ALA	0	0.023	0.001	35.068	0.175	0.175	0.000	0.000	0.000	0.000
163	A	824	ALA	0	0.043	0.017	38.211	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	825	THR	0	-0.031	-0.026	40.834	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	826	HIS	0	0.005	-0.005	35.452	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	827	ASN	0	0.034	0.040	35.477	-0.433	-0.433	0.000	0.000	0.000	0.000
167	A	828	ALA	0	-0.048	-0.020	35.979	0.083	0.083	0.000	0.000	0.000	0.000
168	A	829	TYR	0	-0.044	-0.048	30.493	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	830	ASP	-1	-0.831	-0.881	30.476	-9.462	-9.462	0.000	0.000	0.000	0.000
170	A	831	LEU	0	0.007	-0.016	27.192	-0.336	-0.336	0.000	0.000	0.000	0.000
171	A	832	LYS	1	0.932	0.976	23.410	12.604	12.604	0.000	0.000	0.000	0.000
172	A	833	VAL	0	0.034	0.009	22.413	-0.396	-0.396	0.000	0.000	0.000	0.000
173	A	834	VAL	0	-0.081	-0.040	17.202	0.025	0.025	0.000	0.000	0.000	0.000
174	A	835	GLU	-1	-0.943	-0.985	15.312	-19.192	-19.192	0.000	0.000	0.000	0.000
175	A	836	ILE	0	0.004	0.024	18.604	0.576	0.576	0.000	0.000	0.000	0.000
176	A	837	PHE	0	0.006	-0.005	13.642	-0.760	-0.760	0.000	0.000	0.000	0.000
177	A	838	ARG	1	0.942	0.986	18.922	14.043	14.043	0.000	0.000	0.000	0.000
178	A	839	ILE	0	-0.044	-0.032	18.890	-0.925	-0.925	0.000	0.000	0.000	0.000
179	A	840	GLU	-1	-0.924	-0.971	20.764	-12.338	-12.338	0.000	0.000	0.000	0.000
180	A	841	ARG	1	0.866	0.949	21.769	12.169	12.169	0.000	0.000	0.000	0.000
181	A	842	GLU	-1	-0.849	-0.925	22.440	-13.288	-13.288	0.000	0.000	0.000	0.000
182	A	843	GLY	0	-0.020	-0.011	24.337	0.361	0.361	0.000	0.000	0.000	0.000
183	A	844	GLU	-1	-0.815	-0.900	27.063	-11.310	-11.310	0.000	0.000	0.000	0.000
184	A	845	SER	0	0.049	0.003	27.890	0.491	0.491	0.000	0.000	0.000	0.000
185	A	846	GLN	0	0.018	0.026	30.217	0.256	0.256	0.000	0.000	0.000	0.000
186	A	847	ARG	1	0.964	0.974	30.148	10.818	10.818	0.000	0.000	0.000	0.000
187	A	848	TYR	0	-0.018	-0.036	32.799	0.319	0.319	0.000	0.000	0.000	0.000
188	A	849	LYS	1	0.861	0.922	33.280	9.861	9.861	0.000	0.000	0.000	0.000
189	A	850	PRO	0	-0.008	0.000	36.331	0.181	0.181	0.000	0.000	0.000	0.000
190	A	851	PHE	0	0.041	0.007	37.461	0.256	0.256	0.000	0.000	0.000	0.000
191	A	852	LYS	1	0.859	0.951	33.911	9.364	9.364	0.000	0.000	0.000	0.000
192	A	853	GLN	0	-0.017	-0.010	38.889	0.217	0.217	0.000	0.000	0.000	0.000
193	A	854	LEU	0	-0.047	-0.004	41.517	0.199	0.199	0.000	0.000	0.000	0.000
194	A	855	HIS	0	0.018	0.013	42.057	-0.212	-0.212	0.000	0.000	0.000	0.000
195	A	856	ASN	0	0.026	-0.008	42.447	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	857	ARG	1	0.900	0.971	36.516	8.424	8.424	0.000	0.000	0.000	0.000
197	A	858	GLN	0	0.016	-0.010	36.890	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	859	LEU	0	-0.009	0.009	29.620	-0.239	-0.239	0.000	0.000	0.000	0.000
199	A	860	LEU	0	-0.015	-0.003	32.769	0.090	0.090	0.000	0.000	0.000	0.000
200	A	861	TRP	0	0.003	0.009	27.033	-0.685	-0.685	0.000	0.000	0.000	0.000
201	A	862	HIS	0	-0.016	-0.027	28.110	0.145	0.145	0.000	0.000	0.000	0.000
202	A	863	GLY	0	0.008	0.008	27.356	-0.522	-0.522	0.000	0.000	0.000	0.000
203	A	864	SER	0	0.024	0.017	25.519	0.278	0.278	0.000	0.000	0.000	0.000
204	A	865	ARG	1	0.957	0.991	25.018	10.803	10.803	0.000	0.000	0.000	0.000
205	A	866	THR	0	0.037	-0.004	19.446	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	867	THR	0	0.008	0.000	20.350	-0.562	-0.562	0.000	0.000	0.000	0.000
207	A	868	ASN	0	0.003	-0.011	22.038	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	869	PHE	0	0.006	-0.010	19.631	0.038	0.038	0.000	0.000	0.000	0.000
209	A	870	ALA	0	0.036	0.049	18.175	-0.155	-0.155	0.000	0.000	0.000	0.000
210	A	871	GLY	0	0.053	0.038	19.580	0.080	0.080	0.000	0.000	0.000	0.000
211	A	872	ILE	0	-0.007	0.000	23.238	0.300	0.300	0.000	0.000	0.000	0.000
212	A	873	LEU	0	-0.043	-0.029	17.838	0.295	0.295	0.000	0.000	0.000	0.000
213	A	874	SER	0	-0.007	0.000	20.502	0.311	0.311	0.000	0.000	0.000	0.000
214	A	875	GLN	0	-0.085	-0.058	22.173	0.841	0.841	0.000	0.000	0.000	0.000
215	A	876	GLY	0	-0.026	-0.021	25.125	0.528	0.528	0.000	0.000	0.000	0.000
216	A	877	LEU	0	-0.035	-0.014	26.831	0.068	0.068	0.000	0.000	0.000	0.000
217	A	878	ARG	1	0.890	0.920	27.426	11.369	11.369	0.000	0.000	0.000	0.000
218	A	879	ILE	0	-0.011	0.003	32.109	0.017	0.017	0.000	0.000	0.000	0.000
219	A	880	ALA	0	0.019	0.024	35.174	-0.113	-0.113	0.000	0.000	0.000	0.000
220	A	881	PRO	0	0.024	0.019	35.064	0.127	0.127	0.000	0.000	0.000	0.000
221	A	882	PRO	0	0.002	-0.021	37.628	0.167	0.167	0.000	0.000	0.000	0.000
222	A	883	GLU	-1	-0.836	-0.929	39.527	-8.030	-8.030	0.000	0.000	0.000	0.000
223	A	884	ALA	0	-0.012	0.017	38.796	0.126	0.126	0.000	0.000	0.000	0.000
224	A	885	PRO	0	0.056	0.033	40.915	0.113	0.113	0.000	0.000	0.000	0.000
225	A	886	VAL	0	-0.020	-0.035	42.938	-0.157	-0.157	0.000	0.000	0.000	0.000
226	A	887	THR	0	0.025	0.004	44.683	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	888	GLY	0	-0.041	-0.002	41.825	0.010	0.010	0.000	0.000	0.000	0.000
228	A	889	TYR	0	-0.057	-0.052	36.906	-0.136	-0.136	0.000	0.000	0.000	0.000
229	A	890	MET	0	0.006	0.012	41.596	0.166	0.166	0.000	0.000	0.000	0.000
230	A	891	PHE	0	0.018	-0.007	42.245	0.234	0.234	0.000	0.000	0.000	0.000
231	A	892	GLY	0	0.071	0.051	43.494	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	893	LYS	1	0.812	0.916	39.704	7.593	7.593	0.000	0.000	0.000	0.000
233	A	894	GLY	0	0.045	0.022	38.747	0.053	0.053	0.000	0.000	0.000	0.000
234	A	895	ILE	0	-0.048	-0.010	32.632	-0.192	-0.192	0.000	0.000	0.000	0.000
235	A	896	TYR	0	-0.011	-0.023	34.734	0.224	0.224	0.000	0.000	0.000	0.000
236	A	897	PHE	0	0.006	0.002	30.938	-0.410	-0.410	0.000	0.000	0.000	0.000
237	A	898	ALA	0	0.019	0.007	34.086	0.329	0.329	0.000	0.000	0.000	0.000
238	A	899	ASP	-1	-0.735	-0.866	34.758	-8.321	-8.321	0.000	0.000	0.000	0.000
239	A	900	MET	0	-0.017	-0.009	35.812	0.033	0.033	0.000	0.000	0.000	0.000
240	A	901	VAL	0	0.010	-0.001	29.268	-0.149	-0.149	0.000	0.000	0.000	0.000
241	A	902	SER	0	0.026	0.028	31.795	-0.154	-0.154	0.000	0.000	0.000	0.000
242	A	903	LYS	1	0.885	0.960	33.773	8.439	8.439	0.000	0.000	0.000	0.000
243	A	904	SER	0	0.013	-0.016	30.336	0.049	0.049	0.000	0.000	0.000	0.000
244	A	905	ALA	0	0.017	-0.008	29.011	-0.243	-0.243	0.000	0.000	0.000	0.000
245	A	906	ASN	0	-0.031	-0.004	29.746	0.150	0.150	0.000	0.000	0.000	0.000
246	A	907	TYR	0	0.019	0.012	30.860	0.095	0.095	0.000	0.000	0.000	0.000
247	A	908	CYS	0	-0.073	-0.022	25.643	-0.202	-0.202	0.000	0.000	0.000	0.000
248	A	909	HIS	0	-0.071	-0.037	26.372	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	910	THR	0	0.036	0.039	24.323	-0.100	-0.100	0.000	0.000	0.000	0.000
250	A	911	SER	0	-0.017	-0.021	26.541	0.480	0.480	0.000	0.000	0.000	0.000
251	A	912	GLN	0	0.001	-0.015	26.893	-0.388	-0.388	0.000	0.000	0.000	0.000
252	A	913	ALA	0	0.007	0.006	26.173	-0.263	-0.263	0.000	0.000	0.000	0.000
253	A	914	ASP	-1	-0.931	-0.957	21.655	-14.804	-14.804	0.000	0.000	0.000	0.000
254	A	915	PRO	0	0.029	0.020	22.036	0.178	0.178	0.000	0.000	0.000	0.000
255	A	916	ILE	0	-0.026	-0.024	18.014	0.070	0.070	0.000	0.000	0.000	0.000
256	A	917	GLY	0	0.063	0.038	21.214	0.078	0.078	0.000	0.000	0.000	0.000
257	A	918	LEU	0	-0.057	-0.023	17.648	-0.671	-0.671	0.000	0.000	0.000	0.000
258	A	919	ILE	0	-0.021	-0.012	21.789	0.634	0.634	0.000	0.000	0.000	0.000
259	A	920	LEU	0	0.012	0.010	23.100	-0.535	-0.535	0.000	0.000	0.000	0.000
260	A	921	LEU	0	0.025	0.024	25.585	0.475	0.475	0.000	0.000	0.000	0.000
261	A	922	GLY	0	-0.013	-0.019	27.368	-0.388	-0.388	0.000	0.000	0.000	0.000
262	A	923	GLU	-1	-0.816	-0.883	29.697	-9.300	-9.300	0.000	0.000	0.000	0.000
263	A	924	VAL	0	0.017	-0.003	32.477	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	925	ALA	0	-0.008	-0.010	35.389	0.214	0.214	0.000	0.000	0.000	0.000
265	A	926	LEU	0	0.015	0.015	38.640	0.114	0.114	0.000	0.000	0.000	0.000
266	A	927	GLY	0	0.057	0.041	41.181	0.154	0.154	0.000	0.000	0.000	0.000
267	A	928	ASN	0	-0.091	-0.069	44.323	0.055	0.055	0.000	0.000	0.000	0.000
268	A	929	MET	0	0.029	0.033	44.046	-0.104	-0.104	0.000	0.000	0.000	0.000
269	A	930	TYR	0	-0.055	-0.035	46.627	0.229	0.229	0.000	0.000	0.000	0.000
270	A	931	GLU	-1	-0.883	-0.957	47.692	-6.751	-6.751	0.000	0.000	0.000	0.000
271	A	932	LEU	0	-0.012	0.007	47.675	0.166	0.166	0.000	0.000	0.000	0.000
272	A	933	LYS	1	0.896	0.951	48.367	5.835	5.835	0.000	0.000	0.000	0.000
273	A	934	ASN	0	-0.035	-0.023	49.068	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	935	ALA	0	0.037	0.020	46.803	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	936	SER	0	0.038	0.025	47.171	0.150	0.150	0.000	0.000	0.000	0.000
276	A	937	HIS	0	0.003	0.026	45.961	-0.055	-0.055	0.000	0.000	0.000	0.000
277	A	938	ILE	0	-0.023	-0.025	46.067	0.099	0.099	0.000	0.000	0.000	0.000
278	A	939	THR	0	-0.005	0.016	46.049	-0.111	-0.111	0.000	0.000	0.000	0.000
279	A	940	LYS	1	0.947	0.955	46.902	6.061	6.061	0.000	0.000	0.000	0.000
280	A	941	LEU	0	0.054	0.040	45.033	0.081	0.081	0.000	0.000	0.000	0.000
281	A	942	PRO	0	-0.041	-0.014	48.801	0.099	0.099	0.000	0.000	0.000	0.000
282	A	943	LYS	1	0.997	0.971	50.908	5.849	5.849	0.000	0.000	0.000	0.000
283	A	944	GLY	0	0.020	0.019	51.314	0.081	0.081	0.000	0.000	0.000	0.000
284	A	945	LYS	1	0.869	0.947	48.260	6.371	6.371	0.000	0.000	0.000	0.000
285	A	946	HIS	0	0.041	0.030	43.608	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	947	SER	0	-0.002	0.004	41.772	-0.179	-0.179	0.000	0.000	0.000	0.000
287	A	948	VAL	0	-0.007	0.006	42.757	0.250	0.250	0.000	0.000	0.000	0.000
288	A	949	LYS	1	0.955	0.985	42.640	7.084	7.084	0.000	0.000	0.000	0.000
289	A	950	GLY	0	0.009	0.012	43.410	0.208	0.208	0.000	0.000	0.000	0.000
290	A	951	LEU	0	-0.002	-0.032	44.164	-0.134	-0.134	0.000	0.000	0.000	0.000
291	A	952	GLY	0	0.053	0.039	44.610	0.010	0.010	0.000	0.000	0.000	0.000
292	A	953	LYS	1	0.868	0.961	45.674	6.519	6.519	0.000	0.000	0.000	0.000
293	A	954	THR	0	-0.016	0.007	42.675	0.115	0.115	0.000	0.000	0.000	0.000
294	A	955	ALA	0	-0.025	-0.017	41.562	-0.101	-0.101	0.000	0.000	0.000	0.000
295	A	956	PRO	0	0.015	0.019	38.533	0.115	0.115	0.000	0.000	0.000	0.000
296	A	957	ASP	-1	-0.875	-0.934	41.169	-6.900	-6.900	0.000	0.000	0.000	0.000
297	A	958	PRO	0	-0.021	-0.010	43.021	-0.123	-0.123	0.000	0.000	0.000	0.000
298	A	959	THR	0	-0.069	-0.036	44.635	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	960	ALA	0	0.000	-0.005	41.015	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	961	THR	0	-0.018	-0.001	39.710	-0.256	-0.256	0.000	0.000	0.000	0.000
301	A	962	THR	0	-0.019	0.007	36.933	0.097	0.097	0.000	0.000	0.000	0.000
302	A	963	THR	0	-0.022	-0.014	37.328	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	964	LEU	0	0.011	-0.021	29.781	-0.123	-0.123	0.000	0.000	0.000	0.000
304	A	965	ASP	-1	-0.955	-0.971	31.951	-9.933	-9.933	0.000	0.000	0.000	0.000
305	A	966	GLY	0	-0.008	-0.004	34.116	0.037	0.037	0.000	0.000	0.000	0.000
306	A	967	VAL	0	-0.099	-0.032	33.965	0.180	0.180	0.000	0.000	0.000	0.000
307	A	968	GLU	-1	-0.889	-0.937	36.353	-7.779	-7.779	0.000	0.000	0.000	0.000
308	A	969	VAL	0	-0.001	-0.014	33.234	-0.244	-0.244	0.000	0.000	0.000	0.000
309	A	970	PRO	0	0.040	0.035	35.766	0.146	0.146	0.000	0.000	0.000	0.000
310	A	971	LEU	0	-0.040	-0.038	34.340	-0.070	-0.070	0.000	0.000	0.000	0.000
311	A	972	GLY	0	0.042	0.024	36.579	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	973	ASN	0	-0.028	-0.028	39.063	-0.156	-0.156	0.000	0.000	0.000	0.000
313	A	974	GLY	0	0.016	0.018	40.292	0.117	0.117	0.000	0.000	0.000	0.000
314	A	975	ILE	0	-0.011	-0.004	41.730	0.116	0.116	0.000	0.000	0.000	0.000
315	A	976	SER	0	-0.031	-0.019	45.473	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	977	THR	0	-0.033	-0.036	46.327	0.112	0.112	0.000	0.000	0.000	0.000
317	A	978	GLY	0	0.006	-0.002	48.982	0.077	0.077	0.000	0.000	0.000	0.000
318	A	979	ILE	0	-0.023	-0.009	50.080	0.106	0.106	0.000	0.000	0.000	0.000
319	A	980	ASN	0	0.016	-0.003	51.465	-0.081	-0.081	0.000	0.000	0.000	0.000
320	A	981	ASP	-1	-0.844	-0.920	53.133	-5.922	-5.922	0.000	0.000	0.000	0.000
321	A	982	THR	0	-0.055	-0.032	48.262	0.027	0.027	0.000	0.000	0.000	0.000
322	A	983	CYS	0	-0.017	-0.027	48.645	0.056	0.056	0.000	0.000	0.000	0.000
323	A	984	LEU	0	-0.013	0.022	43.276	-0.067	-0.067	0.000	0.000	0.000	0.000
324	A	985	LEU	0	0.024	0.003	42.433	0.104	0.104	0.000	0.000	0.000	0.000
325	A	986	TYR	0	-0.018	-0.032	39.386	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	987	ASN	0	0.010	0.002	40.889	0.243	0.243	0.000	0.000	0.000	0.000
327	A	988	GLU	-1	-0.897	-0.962	38.876	-8.217	-8.217	0.000	0.000	0.000	0.000
328	A	989	TYR	0	-0.068	-0.046	37.905	0.291	0.291	0.000	0.000	0.000	0.000
329	A	990	ILE	0	-0.013	0.008	38.031	-0.265	-0.265	0.000	0.000	0.000	0.000
330	A	991	VAL	0	0.039	0.023	36.383	0.240	0.240	0.000	0.000	0.000	0.000
331	A	992	TYR	0	-0.024	-0.046	38.628	-0.113	-0.113	0.000	0.000	0.000	0.000
332	A	993	ASP	-1	-0.817	-0.901	38.239	-8.364	-8.364	0.000	0.000	0.000	0.000
333	A	994	VAL	0	-0.002	-0.003	32.487	-0.145	-0.145	0.000	0.000	0.000	0.000
334	A	995	ALA	0	-0.067	-0.037	33.638	-0.341	-0.341	0.000	0.000	0.000	0.000
335	A	996	GLN	0	-0.062	-0.036	35.469	0.032	0.032	0.000	0.000	0.000	0.000
336	A	997	VAL	0	0.018	-0.001	30.704	0.071	0.071	0.000	0.000	0.000	0.000
337	A	998	ASN	0	-0.031	0.005	29.199	-0.373	-0.373	0.000	0.000	0.000	0.000
338	A	999	LEU	0	-0.007	-0.015	24.973	0.102	0.102	0.000	0.000	0.000	0.000
339	A	1000	LYS	1	0.915	0.972	25.747	10.972	10.972	0.000	0.000	0.000	0.000
340	A	1001	TYR	0	-0.043	-0.054	22.902	-0.402	-0.402	0.000	0.000	0.000	0.000
341	A	1002	LEU	0	0.004	0.012	18.232	0.297	0.297	0.000	0.000	0.000	0.000
342	A	1003	LEU	0	-0.016	-0.010	20.324	-0.521	-0.521	0.000	0.000	0.000	0.000
343	A	1004	LYS	1	0.948	0.980	14.294	20.119	20.119	0.000	0.000	0.000	0.000
344	A	1005	LEU	0	0.011	-0.018	19.687	0.198	0.198	0.000	0.000	0.000	0.000
345	A	1006	LYS	1	0.953	0.978	21.416	13.006	13.006	0.000	0.000	0.000	0.000
346	A	1007	PHE	0	-0.003	0.004	23.273	0.308	0.308	0.000	0.000	0.000	0.000
347	A	1008	ASN	0	-0.092	-0.040	26.527	-0.447	-0.447	0.000	0.000	0.000	0.000
348	A	1009	TYR	0	0.060	0.038	27.976	0.415	0.415	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:662:LYS)