FMO DATABASE

FMODB ID: 2L22R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5590100.868203
FMO2-HF: Nuclear repulsion	5453511.984809
FMO2-HF: Total energy	-136588.883394
FMO2-MP2: Total energy	-136988.564249

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.
-103.629	-99.888	17.576	-11.368	-9.95	-0.124

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 : 0.902 / q_NPA : 0.942

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	0.874	0.929	3.368	44.249	47.579	0.041	-1.664	-1.707	0.003
4	A	665	LEU	0	-0.004	0.023	6.110	5.928	5.928	0.000	0.000	0.000	0.000
5	A	666	ALA	0	0.049	0.028	6.749	-4.008	-4.008	0.000	0.000	0.000	0.000
6	A	667	LYS	1	0.910	0.928	6.889	33.209	33.209	0.000	0.000	0.000	0.000
7	A	668	PRO	0	0.026	0.001	7.957	-1.222	-1.222	0.000	0.000	0.000	0.000
8	A	669	ILE	0	0.039	0.027	9.610	1.184	1.184	0.000	0.000	0.000	0.000
9	A	670	GLN	0	0.004	-0.003	2.647	-17.738	-15.778	0.309	-1.089	-1.181	-0.014
10	A	671	ASP	-1	-0.837	-0.901	6.771	-33.653	-33.653	0.000	0.000	0.000	0.000
11	A	672	LEU	0	-0.038	0.000	9.240	2.979	2.979	0.000	0.000	0.000	0.000
12	A	673	ILE	0	0.039	0.024	8.638	1.545	1.545	0.000	0.000	0.000	0.000
13	A	674	LYS	1	0.883	0.920	6.036	41.113	41.113	0.000	0.000	0.000	0.000
14	A	675	MET	0	-0.018	0.010	10.363	1.552	1.552	0.000	0.000	0.000	0.000
15	A	676	ILE	0	-0.019	-0.016	13.735	1.319	1.319	0.000	0.000	0.000	0.000
16	A	677	PHE	0	0.005	0.002	12.691	1.010	1.010	0.000	0.000	0.000	0.000
17	A	678	ASP	-1	-0.801	-0.864	14.965	-18.290	-18.290	0.000	0.000	0.000	0.000
18	A	679	VAL	0	0.045	0.004	15.778	1.318	1.318	0.000	0.000	0.000	0.000
19	A	680	GLU	-1	-0.843	-0.893	17.923	-13.664	-13.664	0.000	0.000	0.000	0.000
20	A	681	SER	0	0.005	-0.038	18.649	1.211	1.211	0.000	0.000	0.000	0.000
21	A	682	MET	0	-0.051	-0.012	17.800	0.918	0.918	0.000	0.000	0.000	0.000
22	A	683	LYS	1	0.813	0.888	21.274	14.977	14.977	0.000	0.000	0.000	0.000
23	A	684	LYS	1	0.859	0.922	20.884	15.047	15.047	0.000	0.000	0.000	0.000
24	A	685	ALA	0	0.023	0.012	24.589	0.531	0.531	0.000	0.000	0.000	0.000
25	A	686	MET	0	-0.027	-0.014	26.440	0.292	0.292	0.000	0.000	0.000	0.000
26	A	687	VAL	0	0.014	0.007	28.180	0.433	0.433	0.000	0.000	0.000	0.000
27	A	688	GLU	-1	-0.841	-0.904	27.459	-11.077	-11.077	0.000	0.000	0.000	0.000
28	A	689	PHE	0	-0.036	-0.015	28.574	0.271	0.271	0.000	0.000	0.000	0.000
29	A	690	GLU	-1	-0.782	-0.882	32.804	-7.981	-7.981	0.000	0.000	0.000	0.000
30	A	691	ILE	0	-0.001	0.007	30.505	0.201	0.201	0.000	0.000	0.000	0.000
31	A	692	ASP	-1	-0.808	-0.906	32.442	-9.355	-9.355	0.000	0.000	0.000	0.000
32	A	693	LEU	0	-0.022	-0.025	26.953	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	694	GLN	0	-0.036	-0.011	30.005	-0.295	-0.295	0.000	0.000	0.000	0.000
34	A	695	LYS	1	0.894	0.943	32.436	8.332	8.332	0.000	0.000	0.000	0.000
35	A	696	MET	0	-0.028	0.015	30.576	0.136	0.136	0.000	0.000	0.000	0.000
36	A	697	PRO	0	0.053	0.042	27.114	-0.288	-0.288	0.000	0.000	0.000	0.000
37	A	698	LEU	0	0.051	0.009	21.916	0.122	0.122	0.000	0.000	0.000	0.000
38	A	699	GLY	0	-0.042	-0.011	24.968	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	700	LYS	1	0.910	0.952	25.828	9.525	9.525	0.000	0.000	0.000	0.000
40	A	701	LEU	0	0.016	0.023	26.039	0.359	0.359	0.000	0.000	0.000	0.000
41	A	702	SER	0	-0.008	-0.005	28.614	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	703	LYS	1	0.842	0.895	27.035	11.838	11.838	0.000	0.000	0.000	0.000
43	A	704	ARG	0	0.124	0.060	29.853	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	705	GLN	0	-0.034	-0.044	32.638	0.027	0.027	0.000	0.000	0.000	0.000
45	A	706	ILE	0	0.057	0.024	30.059	0.236	0.236	0.000	0.000	0.000	0.000
46	A	707	GLN	0	-0.039	-0.034	34.609	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	708	SER	0	-0.008	-0.008	37.211	0.325	0.325	0.000	0.000	0.000	0.000
48	A	709	ALA	0	-0.004	-0.003	37.054	0.228	0.228	0.000	0.000	0.000	0.000
49	A	710	TYR	0	-0.021	-0.059	34.354	0.101	0.101	0.000	0.000	0.000	0.000
50	A	711	SER	0	-0.008	-0.008	39.609	0.217	0.217	0.000	0.000	0.000	0.000
51	A	712	ILE	0	-0.005	0.008	42.043	0.176	0.176	0.000	0.000	0.000	0.000
52	A	713	LEU	0	0.005	0.001	39.334	0.172	0.172	0.000	0.000	0.000	0.000
53	A	714	ASN	0	-0.010	-0.006	43.392	0.139	0.139	0.000	0.000	0.000	0.000
54	A	715	GLU	-1	-0.846	-0.928	45.341	-6.638	-6.638	0.000	0.000	0.000	0.000
55	A	716	VAL	0	-0.008	0.000	45.876	0.165	0.165	0.000	0.000	0.000	0.000
56	A	717	GLN	0	0.009	0.000	45.962	0.020	0.020	0.000	0.000	0.000	0.000
57	A	718	GLN	0	-0.012	0.006	48.001	0.224	0.224	0.000	0.000	0.000	0.000
58	A	719	ALA	0	-0.001	0.007	51.009	0.133	0.133	0.000	0.000	0.000	0.000
59	A	720	VAL	0	-0.035	-0.026	49.841	0.129	0.129	0.000	0.000	0.000	0.000
60	A	721	SER	0	-0.097	-0.056	50.959	0.040	0.040	0.000	0.000	0.000	0.000
61	A	722	ASP	-1	-0.918	-0.960	53.458	-5.803	-5.803	0.000	0.000	0.000	0.000
62	A	723	GLY	0	-0.054	-0.012	56.106	0.120	0.120	0.000	0.000	0.000	0.000
63	A	724	GLY	0	-0.025	-0.014	56.185	0.093	0.093	0.000	0.000	0.000	0.000
64	A	725	SER	0	0.000	-0.011	56.700	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	726	GLU	-1	-0.841	-0.923	55.418	-5.636	-5.636	0.000	0.000	0.000	0.000
66	A	727	SER	0	-0.039	-0.024	54.554	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	728	GLN	0	0.002	-0.006	52.664	0.009	0.009	0.000	0.000	0.000	0.000
68	A	729	ILE	0	0.045	0.028	50.169	-0.162	-0.162	0.000	0.000	0.000	0.000
69	A	730	LEU	0	-0.034	0.006	49.774	-0.171	-0.171	0.000	0.000	0.000	0.000
70	A	731	ASP	-1	-0.807	-0.900	49.665	-6.572	-6.572	0.000	0.000	0.000	0.000
71	A	732	LEU	0	0.001	0.010	47.485	-0.174	-0.174	0.000	0.000	0.000	0.000
72	A	733	SER	0	-0.016	-0.025	45.620	-0.230	-0.230	0.000	0.000	0.000	0.000
73	A	734	ASN	0	-0.010	-0.006	44.780	-0.253	-0.253	0.000	0.000	0.000	0.000
74	A	735	ARG	1	0.769	0.885	44.797	6.567	6.567	0.000	0.000	0.000	0.000
75	A	736	PHE	0	0.015	0.006	38.183	-0.214	-0.214	0.000	0.000	0.000	0.000
76	A	737	TYR	0	0.012	-0.012	40.273	-0.269	-0.269	0.000	0.000	0.000	0.000
77	A	738	THR	0	-0.066	-0.036	40.435	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	739	LEU	0	-0.073	-0.016	37.867	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	740	ILE	0	-0.044	-0.027	34.590	-0.369	-0.369	0.000	0.000	0.000	0.000
80	A	741	PRO	0	0.003	0.013	35.971	0.088	0.088	0.000	0.000	0.000	0.000
81	A	742	HIS	0	-0.002	-0.011	35.828	-0.264	-0.264	0.000	0.000	0.000	0.000
82	A	743	ASP	-1	-0.881	-0.927	35.639	-8.471	-8.471	0.000	0.000	0.000	0.000
83	A	744	PHE	0	-0.031	-0.020	37.530	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	745	GLY	0	0.016	0.002	39.576	0.146	0.146	0.000	0.000	0.000	0.000
85	A	746	MET	0	-0.027	-0.022	40.814	0.133	0.133	0.000	0.000	0.000	0.000
86	A	747	LYS	1	0.825	0.938	40.300	8.075	8.075	0.000	0.000	0.000	0.000
87	A	748	LYS	1	0.964	0.964	44.635	6.434	6.434	0.000	0.000	0.000	0.000
88	A	749	PRO	0	0.025	0.021	43.908	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	750	PRO	0	-0.010	0.012	43.232	0.193	0.193	0.000	0.000	0.000	0.000
90	A	751	LEU	0	0.034	0.017	45.350	-0.117	-0.117	0.000	0.000	0.000	0.000
91	A	752	LEU	0	-0.007	0.004	42.768	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	753	SER	0	0.014	-0.009	46.711	0.013	0.013	0.000	0.000	0.000	0.000
93	A	754	ASN	0	-0.017	-0.020	46.393	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	755	LEU	0	0.063	0.022	46.212	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	756	GLU	-1	-0.883	-0.918	43.922	-7.026	-7.026	0.000	0.000	0.000	0.000
96	A	757	TYR	0	-0.035	-0.036	40.478	-0.315	-0.315	0.000	0.000	0.000	0.000
97	A	758	ILE	0	0.018	0.008	41.206	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	759	GLN	0	0.057	0.019	40.669	-0.228	-0.228	0.000	0.000	0.000	0.000
99	A	760	ALA	0	-0.007	0.003	37.705	-0.259	-0.259	0.000	0.000	0.000	0.000
100	A	761	LYS	1	0.800	0.883	36.392	8.314	8.314	0.000	0.000	0.000	0.000
101	A	762	VAL	0	-0.005	-0.002	36.697	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	763	GLN	0	-0.029	-0.025	34.197	-0.128	-0.128	0.000	0.000	0.000	0.000
103	A	764	MET	0	-0.047	0.013	32.386	-0.394	-0.394	0.000	0.000	0.000	0.000
104	A	765	LEU	0	-0.039	-0.015	31.540	-0.419	-0.419	0.000	0.000	0.000	0.000
105	A	766	ASP	-1	-0.738	-0.835	31.718	-9.492	-9.492	0.000	0.000	0.000	0.000
106	A	767	ASN	0	-0.024	-0.011	27.921	-0.728	-0.728	0.000	0.000	0.000	0.000
107	A	768	LEU	0	0.010	-0.002	27.171	-0.550	-0.550	0.000	0.000	0.000	0.000
108	A	769	LEU	0	-0.019	0.000	27.760	-0.320	-0.320	0.000	0.000	0.000	0.000
109	A	770	ASP	-1	-0.836	-0.896	24.061	-12.672	-12.672	0.000	0.000	0.000	0.000
110	A	771	ILE	0	0.009	0.007	23.085	-0.704	-0.704	0.000	0.000	0.000	0.000
111	A	772	GLU	-1	-0.772	-0.851	22.969	-12.705	-12.705	0.000	0.000	0.000	0.000
112	A	773	VAL	0	-0.008	0.005	21.931	-0.391	-0.391	0.000	0.000	0.000	0.000
113	A	774	ALA	0	0.008	0.008	19.159	-0.678	-0.678	0.000	0.000	0.000	0.000
114	A	775	TYR	0	0.034	-0.007	18.616	-0.772	-0.772	0.000	0.000	0.000	0.000
115	A	776	SER	0	-0.071	-0.065	19.878	-0.425	-0.425	0.000	0.000	0.000	0.000
116	A	777	LEU	0	-0.018	0.003	17.446	-0.187	-0.187	0.000	0.000	0.000	0.000
117	A	778	LEU	0	-0.021	0.004	13.389	-0.768	-0.768	0.000	0.000	0.000	0.000
118	A	779	ARG	1	0.839	0.924	15.805	12.590	12.590	0.000	0.000	0.000	0.000
119	A	780	GLY	0	0.007	0.016	18.131	0.647	0.647	0.000	0.000	0.000	0.000
120	A	781	GLY	0	0.000	0.007	16.988	-0.480	-0.480	0.000	0.000	0.000	0.000
121	A	782	ASN	0	-0.106	-0.077	12.671	-2.861	-2.861	0.000	0.000	0.000	0.000
122	A	783	GLU	-1	-0.857	-0.937	12.593	-19.720	-19.720	0.000	0.000	0.000	0.000
123	A	784	ASP	-1	-0.848	-0.918	9.752	-25.103	-25.103	0.000	0.000	0.000	0.000
124	A	785	GLY	0	0.019	0.007	8.132	-1.489	-1.489	0.000	0.000	0.000	0.000
125	A	786	ASP	-1	-0.944	-0.953	6.661	-24.897	-24.897	0.000	0.000	0.000	0.000
126	A	787	LYS	1	0.695	0.830	5.164	21.809	21.809	0.000	0.000	0.000	0.000
127	A	788	ASP	-1	-0.739	-0.853	1.683	-124.953	-126.755	17.229	-8.581	-6.846	-0.113
128	A	789	PRO	0	0.085	0.024	4.534	3.676	3.823	-0.001	-0.017	-0.130	0.000
129	A	790	ILE	0	-0.040	-0.014	4.389	5.088	5.234	-0.001	-0.009	-0.136	0.000
130	A	791	ASP	-1	-0.729	-0.851	5.715	-48.046	-48.086	-0.001	-0.008	0.050	0.000
131	A	792	ILE	0	0.038	0.031	7.841	3.886	3.886	0.000	0.000	0.000	0.000
132	A	793	ASN	0	-0.024	-0.028	9.671	5.084	5.084	0.000	0.000	0.000	0.000
133	A	794	TYR	0	0.018	0.005	10.260	1.714	1.714	0.000	0.000	0.000	0.000
134	A	795	GLU	-1	-0.841	-0.911	11.771	-22.864	-22.864	0.000	0.000	0.000	0.000
135	A	796	LYS	1	0.782	0.887	13.927	23.230	23.230	0.000	0.000	0.000	0.000
136	A	797	LEU	0	-0.047	-0.017	14.167	1.263	1.263	0.000	0.000	0.000	0.000
137	A	798	ARG	1	0.851	0.914	17.200	15.985	15.985	0.000	0.000	0.000	0.000
138	A	799	THR	0	0.009	-0.002	17.687	1.383	1.383	0.000	0.000	0.000	0.000
139	A	800	ASP	-1	-0.850	-0.888	16.590	-20.362	-20.362	0.000	0.000	0.000	0.000
140	A	801	ILE	0	0.006	-0.004	13.643	0.730	0.730	0.000	0.000	0.000	0.000
141	A	802	LYS	1	0.807	0.880	15.064	18.674	18.674	0.000	0.000	0.000	0.000
142	A	803	VAL	0	-0.022	-0.006	13.598	0.464	0.464	0.000	0.000	0.000	0.000
143	A	804	VAL	0	-0.019	-0.006	16.477	0.304	0.304	0.000	0.000	0.000	0.000
144	A	805	ASP	-1	-0.841	-0.917	19.909	-14.290	-14.290	0.000	0.000	0.000	0.000
145	A	806	LYS	1	0.834	0.893	17.913	17.166	17.166	0.000	0.000	0.000	0.000
146	A	807	ASP	-1	-0.886	-0.945	22.427	-11.950	-11.950	0.000	0.000	0.000	0.000
147	A	808	SER	0	0.017	0.008	24.366	0.656	0.656	0.000	0.000	0.000	0.000
148	A	809	GLU	-1	-0.813	-0.907	26.649	-10.142	-10.142	0.000	0.000	0.000	0.000
149	A	810	GLU	-1	-0.855	-0.898	24.966	-12.519	-12.519	0.000	0.000	0.000	0.000
150	A	811	ALA	0	0.017	0.013	23.835	0.098	0.098	0.000	0.000	0.000	0.000
151	A	812	LYS	1	0.795	0.878	25.737	10.865	10.865	0.000	0.000	0.000	0.000
152	A	813	ILE	0	0.011	0.011	29.214	0.224	0.224	0.000	0.000	0.000	0.000
153	A	814	ILE	0	0.013	0.004	25.011	0.186	0.186	0.000	0.000	0.000	0.000
154	A	815	LYS	1	0.846	0.916	24.720	12.374	12.374	0.000	0.000	0.000	0.000
155	A	816	GLN	0	0.020	0.016	28.294	0.194	0.194	0.000	0.000	0.000	0.000
156	A	817	TYR	0	-0.001	-0.019	30.579	0.275	0.275	0.000	0.000	0.000	0.000
157	A	818	VAL	0	-0.018	0.002	26.937	0.179	0.179	0.000	0.000	0.000	0.000
158	A	819	LYS	1	0.847	0.919	30.419	9.228	9.228	0.000	0.000	0.000	0.000
159	A	820	ASN	0	-0.013	-0.012	32.458	0.217	0.217	0.000	0.000	0.000	0.000
160	A	821	THR	0	-0.011	-0.016	33.390	0.203	0.203	0.000	0.000	0.000	0.000
161	A	822	HIS	0	-0.004	0.007	32.909	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	823	ALA	0	0.023	0.010	34.804	0.219	0.219	0.000	0.000	0.000	0.000
163	A	824	ALA	0	0.051	0.020	37.897	-0.081	-0.081	0.000	0.000	0.000	0.000
164	A	825	THR	0	-0.028	-0.032	40.219	0.027	0.027	0.000	0.000	0.000	0.000
165	A	826	HIS	0	-0.013	0.000	35.166	0.053	0.053	0.000	0.000	0.000	0.000
166	A	827	ASN	0	-0.017	0.006	35.211	-0.438	-0.438	0.000	0.000	0.000	0.000
167	A	828	ALA	0	-0.023	-0.006	35.640	0.072	0.072	0.000	0.000	0.000	0.000
168	A	829	TYR	0	-0.015	-0.020	30.294	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	830	ASP	-1	-0.830	-0.882	30.073	-9.666	-9.666	0.000	0.000	0.000	0.000
170	A	831	LEU	0	-0.013	-0.018	26.610	-0.346	-0.346	0.000	0.000	0.000	0.000
171	A	832	LYS	1	0.941	0.972	23.460	12.874	12.874	0.000	0.000	0.000	0.000
172	A	833	VAL	0	0.043	0.015	21.921	-0.455	-0.455	0.000	0.000	0.000	0.000
173	A	834	VAL	0	-0.079	-0.027	17.196	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	835	GLU	-1	-0.841	-0.923	15.185	-18.306	-18.306	0.000	0.000	0.000	0.000
175	A	836	ILE	0	0.014	0.017	18.392	0.520	0.520	0.000	0.000	0.000	0.000
176	A	837	PHE	0	-0.003	-0.011	13.218	-0.911	-0.911	0.000	0.000	0.000	0.000
177	A	838	ARG	1	0.884	0.935	18.570	14.126	14.126	0.000	0.000	0.000	0.000
178	A	839	ILE	0	-0.060	-0.030	18.206	-1.177	-1.177	0.000	0.000	0.000	0.000
179	A	840	GLU	-1	-0.770	-0.835	20.354	-11.884	-11.884	0.000	0.000	0.000	0.000
180	A	841	ARG	1	0.830	0.908	21.288	12.643	12.643	0.000	0.000	0.000	0.000
181	A	842	GLU	-1	-0.824	-0.896	22.245	-13.635	-13.635	0.000	0.000	0.000	0.000
182	A	843	GLY	0	-0.001	0.002	23.960	0.336	0.336	0.000	0.000	0.000	0.000
183	A	844	GLU	-1	-0.786	-0.864	26.665	-11.449	-11.449	0.000	0.000	0.000	0.000
184	A	845	SER	0	0.029	-0.030	27.100	0.617	0.617	0.000	0.000	0.000	0.000
185	A	846	GLN	0	-0.040	-0.003	29.479	0.164	0.164	0.000	0.000	0.000	0.000
186	A	847	ARG	1	0.914	0.935	29.049	11.132	11.132	0.000	0.000	0.000	0.000
187	A	848	TYR	0	0.002	-0.014	32.161	0.342	0.342	0.000	0.000	0.000	0.000
188	A	849	LYS	1	0.855	0.933	32.264	10.197	10.197	0.000	0.000	0.000	0.000
189	A	850	PRO	0	-0.012	-0.011	35.987	0.179	0.179	0.000	0.000	0.000	0.000
190	A	851	PHE	0	0.028	0.009	36.779	0.237	0.237	0.000	0.000	0.000	0.000
191	A	852	LYS	1	0.826	0.913	33.334	9.671	9.671	0.000	0.000	0.000	0.000
192	A	853	GLN	0	-0.037	-0.009	38.210	0.244	0.244	0.000	0.000	0.000	0.000
193	A	854	LEU	0	-0.057	-0.009	40.733	0.213	0.213	0.000	0.000	0.000	0.000
194	A	855	HIS	0	0.015	-0.005	41.568	-0.226	-0.226	0.000	0.000	0.000	0.000
195	A	856	ASN	0	-0.018	-0.038	41.913	-0.193	-0.193	0.000	0.000	0.000	0.000
196	A	857	ARG	1	0.818	0.911	35.499	8.638	8.638	0.000	0.000	0.000	0.000
197	A	858	GLN	0	0.006	0.008	36.378	-0.175	-0.175	0.000	0.000	0.000	0.000
198	A	859	LEU	0	0.015	0.012	28.987	-0.223	-0.223	0.000	0.000	0.000	0.000
199	A	860	LEU	0	-0.028	0.003	32.215	0.050	0.050	0.000	0.000	0.000	0.000
200	A	861	TRP	0	0.047	0.016	26.464	-0.666	-0.666	0.000	0.000	0.000	0.000
201	A	862	HIS	0	-0.027	-0.021	27.070	0.112	0.112	0.000	0.000	0.000	0.000
202	A	863	GLY	0	0.024	0.006	26.506	-0.514	-0.514	0.000	0.000	0.000	0.000
203	A	864	SER	0	0.016	0.015	25.126	0.307	0.307	0.000	0.000	0.000	0.000
204	A	865	ARG	1	0.906	0.948	24.346	11.048	11.048	0.000	0.000	0.000	0.000
205	A	866	THR	0	0.027	-0.003	18.933	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	867	THR	0	0.005	-0.009	19.529	-0.648	-0.648	0.000	0.000	0.000	0.000
207	A	868	ASN	0	-0.016	-0.014	21.007	-0.392	-0.392	0.000	0.000	0.000	0.000
208	A	869	PHE	0	0.006	-0.002	18.681	0.008	0.008	0.000	0.000	0.000	0.000
209	A	870	ALA	0	0.023	0.024	17.080	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	871	GLY	0	0.030	0.035	18.717	0.112	0.112	0.000	0.000	0.000	0.000
211	A	872	ILE	0	0.011	-0.005	22.487	0.166	0.166	0.000	0.000	0.000	0.000
212	A	873	LEU	0	-0.029	-0.014	17.246	0.261	0.261	0.000	0.000	0.000	0.000
213	A	874	SER	0	0.016	0.020	20.014	0.367	0.367	0.000	0.000	0.000	0.000
214	A	875	GLN	0	-0.064	-0.046	21.568	0.947	0.947	0.000	0.000	0.000	0.000
215	A	876	GLY	0	-0.008	-0.002	24.649	0.494	0.494	0.000	0.000	0.000	0.000
216	A	877	LEU	0	-0.015	-0.013	26.221	0.040	0.040	0.000	0.000	0.000	0.000
217	A	878	ARG	1	0.816	0.880	26.673	11.827	11.827	0.000	0.000	0.000	0.000
218	A	879	ILE	0	-0.026	-0.002	31.246	0.020	0.020	0.000	0.000	0.000	0.000
219	A	880	ALA	0	0.035	0.027	34.362	-0.132	-0.132	0.000	0.000	0.000	0.000
220	A	881	PRO	0	0.024	0.028	34.588	0.168	0.168	0.000	0.000	0.000	0.000
221	A	882	PRO	0	0.000	-0.013	36.925	0.186	0.186	0.000	0.000	0.000	0.000
222	A	883	GLU	-1	-0.813	-0.911	38.687	-8.253	-8.253	0.000	0.000	0.000	0.000
223	A	884	ALA	0	-0.015	0.010	38.452	0.125	0.125	0.000	0.000	0.000	0.000
224	A	885	PRO	0	0.063	0.045	40.585	0.111	0.111	0.000	0.000	0.000	0.000
225	A	886	VAL	0	-0.016	-0.023	42.406	-0.162	-0.162	0.000	0.000	0.000	0.000
226	A	887	THR	0	0.010	-0.010	43.711	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	888	GLY	0	-0.026	0.002	41.092	0.014	0.014	0.000	0.000	0.000	0.000
228	A	889	TYR	0	-0.048	-0.049	36.229	-0.138	-0.138	0.000	0.000	0.000	0.000
229	A	890	MET	0	-0.004	0.011	40.806	0.225	0.225	0.000	0.000	0.000	0.000
230	A	891	PHE	0	0.046	0.005	41.564	0.246	0.246	0.000	0.000	0.000	0.000
231	A	892	GLY	0	0.042	0.045	42.906	0.014	0.014	0.000	0.000	0.000	0.000
232	A	893	LYS	1	0.802	0.897	39.428	7.724	7.724	0.000	0.000	0.000	0.000
233	A	894	GLY	0	0.042	0.018	38.020	0.090	0.090	0.000	0.000	0.000	0.000
234	A	895	ILE	0	-0.040	-0.017	31.810	-0.184	-0.184	0.000	0.000	0.000	0.000
235	A	896	TYR	0	-0.008	-0.008	34.021	0.239	0.239	0.000	0.000	0.000	0.000
236	A	897	PHE	0	-0.001	-0.005	30.233	-0.437	-0.437	0.000	0.000	0.000	0.000
237	A	898	ALA	0	0.009	-0.005	33.548	0.358	0.358	0.000	0.000	0.000	0.000
238	A	899	ASP	-1	-0.735	-0.846	34.061	-8.481	-8.481	0.000	0.000	0.000	0.000
239	A	900	MET	0	-0.007	-0.007	35.071	-0.105	-0.105	0.000	0.000	0.000	0.000
240	A	901	VAL	0	0.014	0.016	29.183	-0.129	-0.129	0.000	0.000	0.000	0.000
241	A	902	SER	0	0.012	-0.010	31.342	-0.180	-0.180	0.000	0.000	0.000	0.000
242	A	903	LYS	1	0.804	0.905	32.910	8.442	8.442	0.000	0.000	0.000	0.000
243	A	904	SER	0	-0.005	-0.030	29.879	0.027	0.027	0.000	0.000	0.000	0.000
244	A	905	ALA	0	0.030	0.001	28.337	-0.300	-0.300	0.000	0.000	0.000	0.000
245	A	906	ASN	0	-0.019	-0.005	29.025	0.027	0.027	0.000	0.000	0.000	0.000
246	A	907	TYR	0	0.029	0.023	29.913	0.015	0.015	0.000	0.000	0.000	0.000
247	A	908	CYS	0	-0.087	-0.022	24.962	-0.198	-0.198	0.000	0.000	0.000	0.000
248	A	909	HIS	0	-0.079	-0.046	25.518	-0.150	-0.150	0.000	0.000	0.000	0.000
249	A	910	THR	0	0.031	0.042	23.902	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	911	SER	0	0.007	-0.003	26.096	0.521	0.521	0.000	0.000	0.000	0.000
251	A	912	GLN	0	0.002	-0.020	26.628	-0.320	-0.320	0.000	0.000	0.000	0.000
252	A	913	ALA	0	0.006	0.010	26.211	-0.233	-0.233	0.000	0.000	0.000	0.000
253	A	914	ASP	-1	-0.878	-0.918	21.449	-14.913	-14.913	0.000	0.000	0.000	0.000
254	A	915	PRO	0	0.029	0.025	22.167	0.073	0.073	0.000	0.000	0.000	0.000
255	A	916	ILE	0	-0.040	-0.029	17.534	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	917	GLY	0	0.066	0.031	20.897	0.097	0.097	0.000	0.000	0.000	0.000
257	A	918	LEU	0	-0.081	-0.029	16.979	-0.716	-0.716	0.000	0.000	0.000	0.000
258	A	919	ILE	0	0.016	0.006	21.145	0.631	0.631	0.000	0.000	0.000	0.000
259	A	920	LEU	0	-0.009	-0.005	21.997	-0.648	-0.648	0.000	0.000	0.000	0.000
260	A	921	LEU	0	0.009	0.010	24.928	0.503	0.503	0.000	0.000	0.000	0.000
261	A	922	GLY	0	0.016	0.013	26.780	-0.407	-0.407	0.000	0.000	0.000	0.000
262	A	923	GLU	-1	-0.699	-0.814	29.179	-9.474	-9.474	0.000	0.000	0.000	0.000
263	A	924	VAL	0	0.015	-0.002	31.845	-0.062	-0.062	0.000	0.000	0.000	0.000
264	A	925	ALA	0	0.000	-0.006	34.663	0.205	0.205	0.000	0.000	0.000	0.000
265	A	926	LEU	0	0.000	0.006	37.921	0.119	0.119	0.000	0.000	0.000	0.000
266	A	927	GLY	0	0.053	0.060	40.514	0.182	0.182	0.000	0.000	0.000	0.000
267	A	928	ASN	0	-0.048	-0.035	43.665	0.059	0.059	0.000	0.000	0.000	0.000
268	A	929	MET	0	0.039	0.055	43.208	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	930	TYR	0	-0.040	-0.028	45.771	0.224	0.224	0.000	0.000	0.000	0.000
270	A	931	GLU	-1	-0.815	-0.903	46.727	-6.933	-6.933	0.000	0.000	0.000	0.000
271	A	932	LEU	0	-0.015	-0.004	47.029	0.175	0.175	0.000	0.000	0.000	0.000
272	A	933	LYS	1	0.853	0.910	47.974	5.885	5.885	0.000	0.000	0.000	0.000
273	A	934	ASN	0	-0.012	-0.016	48.400	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	935	ALA	0	0.044	0.032	46.266	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	936	SER	0	0.011	0.006	46.409	0.179	0.179	0.000	0.000	0.000	0.000
276	A	937	HIS	0	0.003	0.025	44.864	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	938	ILE	0	-0.032	-0.023	45.263	0.096	0.096	0.000	0.000	0.000	0.000
278	A	939	THR	0	0.027	0.008	44.994	-0.160	-0.160	0.000	0.000	0.000	0.000
279	A	940	LYS	1	0.921	0.954	46.706	6.203	6.203	0.000	0.000	0.000	0.000
280	A	941	LEU	0	0.031	0.038	44.550	0.080	0.080	0.000	0.000	0.000	0.000
281	A	942	PRO	0	-0.015	-0.009	48.103	0.101	0.101	0.000	0.000	0.000	0.000
282	A	943	LYS	1	0.974	0.971	50.242	5.893	5.893	0.000	0.000	0.000	0.000
283	A	944	GLY	0	0.036	0.026	50.644	0.083	0.083	0.000	0.000	0.000	0.000
284	A	945	LYS	1	0.837	0.915	47.555	6.462	6.462	0.000	0.000	0.000	0.000
285	A	946	HIS	0	0.021	0.009	43.155	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	947	SER	0	0.021	0.009	41.164	-0.184	-0.184	0.000	0.000	0.000	0.000
287	A	948	VAL	0	-0.016	-0.002	42.130	0.261	0.261	0.000	0.000	0.000	0.000
288	A	949	LYS	1	0.846	0.922	41.956	7.032	7.032	0.000	0.000	0.000	0.000
289	A	950	GLY	0	0.040	0.031	42.686	0.218	0.218	0.000	0.000	0.000	0.000
290	A	951	LEU	0	0.004	-0.007	43.398	-0.145	-0.145	0.000	0.000	0.000	0.000
291	A	952	GLY	0	0.029	0.037	43.932	0.038	0.038	0.000	0.000	0.000	0.000
292	A	953	LYS	1	0.832	0.917	44.960	6.544	6.544	0.000	0.000	0.000	0.000
293	A	954	THR	0	-0.041	-0.017	42.388	0.117	0.117	0.000	0.000	0.000	0.000
294	A	955	ALA	0	-0.026	-0.011	41.296	-0.127	-0.127	0.000	0.000	0.000	0.000
295	A	956	PRO	0	0.024	0.012	37.904	0.090	0.090	0.000	0.000	0.000	0.000
296	A	957	ASP	-1	-0.880	-0.907	40.482	-7.036	-7.036	0.000	0.000	0.000	0.000
297	A	958	PRO	0	0.003	-0.004	42.292	-0.132	-0.132	0.000	0.000	0.000	0.000
298	A	959	THR	0	-0.083	-0.065	44.096	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	960	ALA	0	0.017	0.008	40.541	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	961	THR	0	-0.028	-0.009	39.530	-0.299	-0.299	0.000	0.000	0.000	0.000
301	A	962	THR	0	-0.021	0.002	36.185	0.111	0.111	0.000	0.000	0.000	0.000
302	A	963	THR	0	-0.067	-0.058	36.481	0.007	0.007	0.000	0.000	0.000	0.000
303	A	964	LEU	0	0.030	0.004	29.134	-0.069	-0.069	0.000	0.000	0.000	0.000
304	A	965	ASP	-1	-0.837	-0.915	31.322	-10.152	-10.152	0.000	0.000	0.000	0.000
305	A	966	GLY	0	0.036	0.026	33.461	0.086	0.086	0.000	0.000	0.000	0.000
306	A	967	VAL	0	-0.071	-0.013	32.718	0.163	0.163	0.000	0.000	0.000	0.000
307	A	968	GLU	-1	-0.834	-0.916	35.872	-7.906	-7.906	0.000	0.000	0.000	0.000
308	A	969	VAL	0	0.008	-0.015	33.047	-0.252	-0.252	0.000	0.000	0.000	0.000
309	A	970	PRO	0	0.041	0.033	35.594	0.132	0.132	0.000	0.000	0.000	0.000
310	A	971	LEU	0	-0.029	-0.017	34.356	-0.080	-0.080	0.000	0.000	0.000	0.000
311	A	972	GLY	0	0.056	0.039	36.086	0.000	0.000	0.000	0.000	0.000	0.000
312	A	973	ASN	0	-0.027	-0.030	38.431	-0.265	-0.265	0.000	0.000	0.000	0.000
313	A	974	GLY	0	0.029	0.015	39.600	0.119	0.119	0.000	0.000	0.000	0.000
314	A	975	ILE	0	-0.022	-0.005	41.004	0.121	0.121	0.000	0.000	0.000	0.000
315	A	976	SER	0	-0.007	-0.003	44.834	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	977	THR	0	-0.035	-0.037	45.870	0.131	0.131	0.000	0.000	0.000	0.000
317	A	978	GLY	0	0.038	0.015	48.559	0.088	0.088	0.000	0.000	0.000	0.000
318	A	979	ILE	0	-0.052	-0.018	49.151	0.137	0.137	0.000	0.000	0.000	0.000
319	A	980	ASN	0	0.004	-0.009	50.495	-0.054	-0.054	0.000	0.000	0.000	0.000
320	A	981	ASP	-1	-0.761	-0.871	52.601	-5.977	-5.977	0.000	0.000	0.000	0.000
321	A	982	THR	0	-0.057	-0.035	47.546	0.031	0.031	0.000	0.000	0.000	0.000
322	A	983	CYS	0	0.000	-0.010	47.901	0.036	0.036	0.000	0.000	0.000	0.000
323	A	984	LEU	0	-0.015	0.017	42.510	-0.063	-0.063	0.000	0.000	0.000	0.000
324	A	985	LEU	0	0.051	0.014	42.221	0.098	0.098	0.000	0.000	0.000	0.000
325	A	986	TYR	0	-0.020	-0.017	38.571	0.050	0.050	0.000	0.000	0.000	0.000
326	A	987	ASN	0	-0.013	-0.022	40.336	0.249	0.249	0.000	0.000	0.000	0.000
327	A	988	GLU	-1	-0.846	-0.904	38.400	-8.411	-8.411	0.000	0.000	0.000	0.000
328	A	989	TYR	0	-0.058	-0.052	37.312	0.300	0.300	0.000	0.000	0.000	0.000
329	A	990	ILE	0	-0.022	-0.004	37.256	-0.283	-0.283	0.000	0.000	0.000	0.000
330	A	991	VAL	0	0.017	0.008	35.695	0.241	0.241	0.000	0.000	0.000	0.000
331	A	992	TYR	0	-0.022	-0.047	37.905	-0.126	-0.126	0.000	0.000	0.000	0.000
332	A	993	ASP	-1	-0.852	-0.915	37.462	-8.580	-8.580	0.000	0.000	0.000	0.000
333	A	994	VAL	0	-0.010	-0.010	31.762	-0.132	-0.132	0.000	0.000	0.000	0.000
334	A	995	ALA	0	-0.046	-0.023	32.816	-0.358	-0.358	0.000	0.000	0.000	0.000
335	A	996	GLN	0	-0.005	-0.016	34.737	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	997	VAL	0	-0.016	-0.018	30.122	0.071	0.071	0.000	0.000	0.000	0.000
337	A	998	ASN	0	-0.032	-0.020	27.744	-0.438	-0.438	0.000	0.000	0.000	0.000
338	A	999	LEU	0	0.006	-0.005	23.978	0.141	0.141	0.000	0.000	0.000	0.000
339	A	1000	LYS	1	0.811	0.907	24.990	10.580	10.580	0.000	0.000	0.000	0.000
340	A	1001	TYR	0	-0.045	-0.076	22.446	-0.423	-0.423	0.000	0.000	0.000	0.000
341	A	1002	LEU	0	0.010	0.024	17.536	0.306	0.306	0.000	0.000	0.000	0.000
342	A	1003	LEU	0	-0.011	-0.011	20.215	-0.403	-0.403	0.000	0.000	0.000	0.000
343	A	1004	LYS	1	0.866	0.924	13.221	21.391	21.391	0.000	0.000	0.000	0.000
344	A	1005	LEU	0	0.017	0.002	19.015	0.167	0.167	0.000	0.000	0.000	0.000
345	A	1006	LYS	1	0.948	0.970	21.312	12.713	12.713	0.000	0.000	0.000	0.000
346	A	1007	PHE	0	0.003	0.015	23.052	0.317	0.317	0.000	0.000	0.000	0.000
347	A	1008	ASN	0	-0.117	-0.078	26.162	-0.667	-0.667	0.000	0.000	0.000	0.000
348	A	1009	TYR	0	0.023	0.021	27.760	0.461	0.461	0.000	0.000	0.000	0.000

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