FMO DATABASE

FMODB ID: JQGZ9

Calculation Name: 4IC4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IC4

Chain ID: A

ChEMBL ID:

UniProt ID: P38713

Base Structure: X-ray

Registration Date: 2023-09-23

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6721278.479769
FMO2-HF: Nuclear repulsion	6572897.131861
FMO2-HF: Total energy	-148381.347908
FMO2-MP2: Total energy	-148823.400121

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:625:LYS)

Summations of interaction energy for fragment #1(A:625: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.
-126.703	-125.771	31.734	-17.511	-15.155	-0.173

Interaction energy analysis for fragmet #1(A:625:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.915

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	627	VAL	0	0.002	-0.001	1.772	-41.135	-40.787	10.813	-5.934	-5.227	-0.050
4	A	628	THR	0	0.010	0.013	4.143	9.489	9.631	0.000	-0.051	-0.090	0.000
5	A	629	ARG	1	0.807	0.871	7.644	31.983	31.983	0.000	0.000	0.000	0.000
6	A	630	ARG	1	0.748	0.837	10.335	20.515	20.515	0.000	0.000	0.000	0.000
7	A	631	ASN	0	-0.031	-0.014	12.284	1.605	1.605	0.000	0.000	0.000	0.000
8	A	632	ASP	-1	-0.740	-0.859	15.708	-13.635	-13.635	0.000	0.000	0.000	0.000
9	A	633	ILE	0	-0.054	-0.025	18.251	-0.852	-0.852	0.000	0.000	0.000	0.000
10	A	634	PRO	0	0.038	0.011	20.896	0.455	0.455	0.000	0.000	0.000	0.000
11	A	635	GLU	-1	-0.812	-0.887	24.018	-11.249	-11.249	0.000	0.000	0.000	0.000
12	A	636	ALA	0	-0.031	-0.026	27.339	0.073	0.073	0.000	0.000	0.000	0.000
13	A	637	ALA	0	0.012	0.024	29.419	0.362	0.362	0.000	0.000	0.000	0.000
14	A	638	ALA	0	0.013	0.007	31.324	0.337	0.337	0.000	0.000	0.000	0.000
15	A	639	SER	0	0.006	0.007	33.707	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	640	PRO	0	-0.018	-0.007	34.722	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	641	PRO	0	0.025	0.030	35.809	0.303	0.303	0.000	0.000	0.000	0.000
18	A	642	SER	0	-0.002	-0.014	38.462	-0.135	-0.135	0.000	0.000	0.000	0.000
19	A	643	LEU	0	0.056	0.020	37.630	0.121	0.121	0.000	0.000	0.000	0.000
20	A	644	LEU	0	0.036	0.023	40.270	0.130	0.130	0.000	0.000	0.000	0.000
21	A	645	SER	0	-0.005	0.001	43.718	0.233	0.233	0.000	0.000	0.000	0.000
22	A	646	PHE	0	0.051	0.014	40.860	0.139	0.139	0.000	0.000	0.000	0.000
23	A	647	LEU	0	0.045	0.031	41.301	0.126	0.126	0.000	0.000	0.000	0.000
24	A	648	ARG	1	0.923	0.951	44.593	6.720	6.720	0.000	0.000	0.000	0.000
25	A	649	LYS	1	0.883	0.946	46.425	7.048	7.048	0.000	0.000	0.000	0.000
26	A	650	ASN	0	-0.043	-0.032	44.122	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	651	VAL	0	-0.008	-0.002	46.403	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	652	GLY	0	0.059	0.039	47.021	0.159	0.159	0.000	0.000	0.000	0.000
29	A	653	LYS	1	0.832	0.925	41.933	7.559	7.559	0.000	0.000	0.000	0.000
30	A	654	ASP	-1	-0.772	-0.889	40.376	-7.945	-7.945	0.000	0.000	0.000	0.000
31	A	655	LEU	0	-0.006	-0.036	34.179	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	656	SER	0	-0.018	0.003	35.031	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	657	SER	0	-0.055	-0.012	35.727	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	658	ILE	0	-0.055	-0.030	38.146	0.243	0.243	0.000	0.000	0.000	0.000
35	A	659	ALA	0	0.031	0.025	37.628	-0.256	-0.256	0.000	0.000	0.000	0.000
36	A	660	MET	0	-0.041	-0.015	35.707	0.253	0.253	0.000	0.000	0.000	0.000
37	A	661	PRO	0	0.048	0.038	36.004	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	662	VAL	0	-0.020	-0.025	30.346	-0.125	-0.125	0.000	0.000	0.000	0.000
39	A	663	THR	0	0.037	0.028	31.799	-0.262	-0.262	0.000	0.000	0.000	0.000
40	A	664	SER	0	-0.054	-0.052	33.695	0.065	0.065	0.000	0.000	0.000	0.000
41	A	665	ASN	0	-0.050	-0.028	28.877	0.201	0.201	0.000	0.000	0.000	0.000
42	A	666	GLU	-1	-0.742	-0.835	26.088	-12.164	-12.164	0.000	0.000	0.000	0.000
43	A	667	PRO	0	0.000	0.005	22.483	0.085	0.085	0.000	0.000	0.000	0.000
44	A	668	ILE	0	-0.014	-0.003	20.309	-0.757	-0.757	0.000	0.000	0.000	0.000
45	A	669	SER	0	0.031	-0.004	21.959	0.840	0.840	0.000	0.000	0.000	0.000
46	A	670	ILE	0	-0.018	-0.025	23.653	-0.185	-0.185	0.000	0.000	0.000	0.000
47	A	671	LEU	0	-0.007	0.011	21.486	0.090	0.090	0.000	0.000	0.000	0.000
48	A	672	GLN	0	0.001	0.017	17.354	0.459	0.459	0.000	0.000	0.000	0.000
49	A	673	LEU	0	0.028	0.013	20.492	-0.255	-0.255	0.000	0.000	0.000	0.000
50	A	674	ILE	0	-0.016	0.002	23.139	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	675	SER	0	0.008	-0.002	18.015	-0.167	-0.167	0.000	0.000	0.000	0.000
52	A	676	GLU	-1	-0.762	-0.845	18.884	-15.112	-15.112	0.000	0.000	0.000	0.000
53	A	677	THR	0	-0.083	-0.054	20.608	0.371	0.371	0.000	0.000	0.000	0.000
54	A	678	PHE	0	-0.022	-0.017	16.786	0.186	0.186	0.000	0.000	0.000	0.000
55	A	679	GLU	-1	-0.764	-0.828	16.843	-16.280	-16.280	0.000	0.000	0.000	0.000
56	A	680	TYR	0	0.016	-0.027	17.262	-0.407	-0.407	0.000	0.000	0.000	0.000
57	A	681	ALA	0	0.035	0.019	14.720	0.572	0.572	0.000	0.000	0.000	0.000
58	A	682	PRO	0	0.020	-0.006	13.145	0.532	0.532	0.000	0.000	0.000	0.000
59	A	683	LEU	0	-0.057	-0.012	15.606	0.557	0.557	0.000	0.000	0.000	0.000
60	A	684	LEU	0	0.007	0.010	17.817	0.635	0.635	0.000	0.000	0.000	0.000
61	A	685	THR	0	0.011	0.013	13.387	0.334	0.334	0.000	0.000	0.000	0.000
62	A	686	LYS	1	0.938	0.983	16.587	14.604	14.604	0.000	0.000	0.000	0.000
63	A	687	ALA	0	0.019	0.015	19.071	0.561	0.561	0.000	0.000	0.000	0.000
64	A	688	THR	0	-0.068	-0.042	18.250	0.298	0.298	0.000	0.000	0.000	0.000
65	A	689	GLN	0	-0.069	-0.031	15.121	0.144	0.144	0.000	0.000	0.000	0.000
66	A	690	ARG	1	0.722	0.821	20.980	10.761	10.761	0.000	0.000	0.000	0.000
67	A	691	PRO	0	0.003	0.007	24.444	0.053	0.053	0.000	0.000	0.000	0.000
68	A	692	ASP	-1	-0.744	-0.844	27.830	-9.921	-9.921	0.000	0.000	0.000	0.000
69	A	693	PRO	0	0.011	0.016	25.243	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	694	ILE	0	0.013	-0.003	25.836	-0.350	-0.350	0.000	0.000	0.000	0.000
71	A	695	THR	0	0.007	0.013	27.497	-0.149	-0.149	0.000	0.000	0.000	0.000
72	A	696	PHE	0	0.042	0.009	22.599	-0.195	-0.195	0.000	0.000	0.000	0.000
73	A	697	VAL	0	-0.012	0.001	23.901	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	698	SER	0	-0.011	-0.014	25.290	0.067	0.067	0.000	0.000	0.000	0.000
75	A	699	ALA	0	0.016	0.008	24.783	0.018	0.018	0.000	0.000	0.000	0.000
76	A	700	PHE	0	-0.014	-0.010	19.398	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	701	ALA	0	-0.010	0.000	23.794	-0.147	-0.147	0.000	0.000	0.000	0.000
78	A	702	ILE	0	-0.016	0.002	26.869	0.231	0.231	0.000	0.000	0.000	0.000
79	A	703	SER	0	-0.037	-0.020	23.336	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	704	PHE	0	0.031	0.017	24.236	-0.137	-0.137	0.000	0.000	0.000	0.000
81	A	705	LEU	0	0.009	0.010	25.199	0.008	0.008	0.000	0.000	0.000	0.000
82	A	706	SER	0	0.014	-0.001	25.051	0.044	0.044	0.000	0.000	0.000	0.000
83	A	707	ILE	0	-0.039	0.003	23.315	0.053	0.053	0.000	0.000	0.000	0.000
84	A	708	TYR	0	-0.010	-0.006	25.972	0.074	0.074	0.000	0.000	0.000	0.000
85	A	709	ARG	1	0.830	0.896	22.614	13.685	13.685	0.000	0.000	0.000	0.000
86	A	710	ASP	-1	-0.786	-0.867	29.061	-10.147	-10.147	0.000	0.000	0.000	0.000
87	A	711	LYS	1	0.907	0.934	30.842	8.377	8.377	0.000	0.000	0.000	0.000
88	A	712	THR	0	-0.068	-0.055	30.486	0.241	0.241	0.000	0.000	0.000	0.000
89	A	713	ARG	1	0.781	0.855	23.716	13.154	13.154	0.000	0.000	0.000	0.000
90	A	714	THR	0	-0.048	-0.037	29.773	0.154	0.154	0.000	0.000	0.000	0.000
91	A	715	LEU	0	-0.057	-0.029	32.766	0.352	0.352	0.000	0.000	0.000	0.000
92	A	716	ARG	1	0.843	0.942	30.530	10.475	10.475	0.000	0.000	0.000	0.000
93	A	717	LYS	1	0.872	0.935	30.405	10.191	10.191	0.000	0.000	0.000	0.000
94	A	718	PRO	0	0.087	0.050	25.643	0.059	0.059	0.000	0.000	0.000	0.000
95	A	719	PHE	0	-0.007	-0.004	26.088	0.627	0.627	0.000	0.000	0.000	0.000
96	A	720	ASN	0	0.004	0.000	27.341	-0.393	-0.393	0.000	0.000	0.000	0.000
97	A	721	PRO	0	0.041	0.034	25.381	0.049	0.049	0.000	0.000	0.000	0.000
98	A	722	LEU	0	-0.010	-0.017	26.970	0.585	0.585	0.000	0.000	0.000	0.000
99	A	723	LEU	0	-0.058	-0.025	27.667	-0.282	-0.282	0.000	0.000	0.000	0.000
100	A	724	ALA	0	0.022	0.015	26.380	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	725	GLU	-1	-0.761	-0.831	22.894	-13.525	-13.525	0.000	0.000	0.000	0.000
102	A	726	THR	0	-0.031	-0.033	19.616	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	727	PHE	0	0.001	-0.001	15.533	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	728	GLU	-1	-0.726	-0.789	11.106	-26.000	-26.000	0.000	0.000	0.000	0.000
105	A	729	LEU	0	0.002	-0.005	11.722	-0.542	-0.542	0.000	0.000	0.000	0.000
106	A	730	ILE	0	0.019	0.008	6.910	1.000	1.000	0.000	0.000	0.000	0.000
107	A	731	ARG	1	0.774	0.861	8.155	25.661	25.661	0.000	0.000	0.000	0.000
108	A	732	GLU	-1	-0.830	-0.912	2.307	-55.925	-50.556	1.930	-3.312	-3.987	-0.032
109	A	733	ASP	-1	-0.831	-0.888	5.568	-30.502	-30.502	0.000	0.000	0.000	0.000
110	A	734	MET	0	-0.066	-0.029	6.920	3.927	3.927	0.000	0.000	0.000	0.000
111	A	735	GLY	0	0.016	0.016	7.418	2.269	2.269	0.000	0.000	0.000	0.000
112	A	736	PHE	0	-0.030	-0.028	8.347	1.939	1.939	0.000	0.000	0.000	0.000
113	A	737	ARG	1	0.800	0.880	9.977	18.511	18.511	0.000	0.000	0.000	0.000
114	A	738	LEU	0	-0.006	0.010	12.023	1.700	1.700	0.000	0.000	0.000	0.000
115	A	739	ILE	0	-0.012	-0.002	14.814	-1.051	-1.051	0.000	0.000	0.000	0.000
116	A	740	SER	0	-0.002	-0.006	17.387	0.969	0.969	0.000	0.000	0.000	0.000
117	A	741	GLU	-1	-0.709	-0.869	20.828	-13.203	-13.203	0.000	0.000	0.000	0.000
118	A	742	LYS	1	0.776	0.899	23.695	10.845	10.845	0.000	0.000	0.000	0.000
119	A	743	VAL	0	0.021	0.017	26.960	0.153	0.153	0.000	0.000	0.000	0.000
120	A	744	SER	0	-0.010	-0.020	29.258	0.470	0.470	0.000	0.000	0.000	0.000
121	A	745	HIS	0	0.051	0.024	31.972	-0.324	-0.324	0.000	0.000	0.000	0.000
122	A	746	ARG	1	0.860	0.947	34.178	8.166	8.166	0.000	0.000	0.000	0.000
123	A	747	PRO	0	0.068	0.030	36.919	0.181	0.181	0.000	0.000	0.000	0.000
124	A	748	PRO	0	0.008	0.010	32.456	-0.115	-0.115	0.000	0.000	0.000	0.000
125	A	749	VAL	0	-0.024	0.003	30.675	0.130	0.130	0.000	0.000	0.000	0.000
126	A	750	PHE	0	-0.017	-0.015	26.288	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	751	ALA	0	0.012	0.020	25.810	0.315	0.315	0.000	0.000	0.000	0.000
128	A	752	PHE	0	0.018	0.000	21.131	-0.480	-0.480	0.000	0.000	0.000	0.000
129	A	753	PHE	0	-0.005	-0.012	18.840	0.665	0.665	0.000	0.000	0.000	0.000
130	A	754	ALA	0	0.011	0.010	16.721	-0.924	-0.924	0.000	0.000	0.000	0.000
131	A	755	GLU	-1	-0.807	-0.870	14.393	-17.363	-17.363	0.000	0.000	0.000	0.000
132	A	756	HIS	0	0.062	0.054	11.263	-0.920	-0.920	0.000	0.000	0.000	0.000
133	A	757	LEU	0	-0.002	0.001	11.793	0.577	0.577	0.000	0.000	0.000	0.000
134	A	758	ASP	-1	-0.809	-0.929	13.721	-15.208	-15.208	0.000	0.000	0.000	0.000
135	A	759	TRP	0	-0.020	-0.023	14.842	1.014	1.014	0.000	0.000	0.000	0.000
136	A	760	GLU	-1	-0.833	-0.903	16.832	-15.111	-15.111	0.000	0.000	0.000	0.000
137	A	761	CYS	0	-0.020	-0.008	19.024	0.835	0.835	0.000	0.000	0.000	0.000
138	A	762	SER	0	-0.015	0.007	21.114	-0.549	-0.549	0.000	0.000	0.000	0.000
139	A	763	TYR	0	0.003	-0.004	23.893	0.267	0.267	0.000	0.000	0.000	0.000
140	A	764	THR	0	0.007	-0.008	26.117	-0.397	-0.397	0.000	0.000	0.000	0.000
141	A	765	VAL	0	-0.019	-0.013	27.449	0.260	0.260	0.000	0.000	0.000	0.000
142	A	766	THR	0	-0.014	-0.026	30.375	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	767	PRO	0	-0.004	-0.002	30.191	0.227	0.227	0.000	0.000	0.000	0.000
144	A	768	SER	0	-0.114	-0.077	32.994	0.283	0.283	0.000	0.000	0.000	0.000
145	A	769	GLN	0	0.026	0.003	36.493	-0.162	-0.162	0.000	0.000	0.000	0.000
146	A	770	LYS	1	0.957	0.981	38.925	8.000	8.000	0.000	0.000	0.000	0.000
147	A	771	PHE	0	-0.023	0.003	42.676	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	772	TRP	0	0.059	0.029	44.570	0.095	0.095	0.000	0.000	0.000	0.000
149	A	773	GLY	0	-0.007	0.002	47.129	0.113	0.113	0.000	0.000	0.000	0.000
150	A	774	LYS	1	0.897	0.937	47.608	6.821	6.821	0.000	0.000	0.000	0.000
151	A	775	SER	0	-0.025	-0.008	43.192	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	776	ILE	0	-0.028	-0.018	39.520	0.142	0.142	0.000	0.000	0.000	0.000
153	A	777	GLU	-1	-0.830	-0.901	39.646	-7.974	-7.974	0.000	0.000	0.000	0.000
154	A	778	LEU	0	-0.041	-0.035	34.180	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	779	ASN	0	0.037	0.021	35.047	-0.108	-0.108	0.000	0.000	0.000	0.000
156	A	780	ASN	0	0.026	-0.003	29.086	0.080	0.080	0.000	0.000	0.000	0.000
157	A	781	GLU	-1	-0.868	-0.894	32.577	-8.443	-8.443	0.000	0.000	0.000	0.000
158	A	782	GLY	0	0.059	0.016	31.829	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	783	ILE	0	-0.047	-0.005	30.520	0.154	0.154	0.000	0.000	0.000	0.000
160	A	784	LEU	0	-0.036	-0.002	25.228	-0.305	-0.305	0.000	0.000	0.000	0.000
161	A	785	ARG	1	0.811	0.873	26.431	10.048	10.048	0.000	0.000	0.000	0.000
162	A	786	LEU	0	0.031	0.006	21.108	-0.528	-0.528	0.000	0.000	0.000	0.000
163	A	787	LYS	1	0.873	0.922	22.587	12.920	12.920	0.000	0.000	0.000	0.000
164	A	788	PHE	0	0.035	0.009	21.255	-0.762	-0.762	0.000	0.000	0.000	0.000
165	A	789	LYS	1	0.780	0.881	15.910	16.719	16.719	0.000	0.000	0.000	0.000
166	A	790	THR	0	0.018	0.014	18.832	0.300	0.300	0.000	0.000	0.000	0.000
167	A	791	THR	0	-0.012	-0.010	21.300	0.267	0.267	0.000	0.000	0.000	0.000
168	A	792	GLY	0	0.002	0.009	24.398	0.406	0.406	0.000	0.000	0.000	0.000
169	A	793	GLU	-1	-0.806	-0.859	26.101	-9.850	-9.850	0.000	0.000	0.000	0.000
170	A	794	LEU	0	0.009	0.008	25.757	-0.473	-0.473	0.000	0.000	0.000	0.000
171	A	795	PHE	0	0.033	0.002	25.464	0.369	0.369	0.000	0.000	0.000	0.000
172	A	796	GLU	-1	-0.861	-0.913	27.733	-10.005	-10.005	0.000	0.000	0.000	0.000
173	A	797	TRP	0	0.021	0.004	24.215	0.193	0.193	0.000	0.000	0.000	0.000
174	A	798	THR	0	0.011	-0.004	30.732	-0.132	-0.132	0.000	0.000	0.000	0.000
175	A	799	GLN	0	-0.008	0.007	26.183	0.299	0.299	0.000	0.000	0.000	0.000
176	A	800	PRO	0	-0.001	0.013	31.250	0.224	0.224	0.000	0.000	0.000	0.000
177	A	801	THR	0	0.010	0.002	34.032	-0.130	-0.130	0.000	0.000	0.000	0.000
178	A	802	THR	0	-0.032	-0.017	33.049	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	803	ILE	0	-0.031	-0.015	36.488	0.207	0.207	0.000	0.000	0.000	0.000
180	A	804	LEU	0	-0.023	0.000	36.323	-0.105	-0.105	0.000	0.000	0.000	0.000
181	A	805	LYS	1	0.860	0.909	38.802	7.988	7.988	0.000	0.000	0.000	0.000
182	A	806	ASN	0	-0.045	-0.048	40.809	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	807	LEU	0	0.000	0.006	39.962	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	808	ILE	0	-0.044	-0.020	43.156	0.022	0.022	0.000	0.000	0.000	0.000
185	A	809	ALA	0	0.028	0.008	46.031	0.057	0.057	0.000	0.000	0.000	0.000
186	A	810	GLY	0	0.035	0.030	44.774	0.005	0.005	0.000	0.000	0.000	0.000
187	A	811	GLU	-1	-0.833	-0.908	38.348	-8.635	-8.635	0.000	0.000	0.000	0.000
188	A	812	ARG	1	0.857	0.936	36.032	8.803	8.803	0.000	0.000	0.000	0.000
189	A	813	TYR	0	-0.045	-0.025	36.338	-0.134	-0.134	0.000	0.000	0.000	0.000
190	A	814	MET	0	0.028	0.018	32.670	0.154	0.154	0.000	0.000	0.000	0.000
191	A	815	GLU	-1	-0.734	-0.865	35.520	-8.047	-8.047	0.000	0.000	0.000	0.000
192	A	816	PRO	0	0.034	0.037	34.186	0.083	0.083	0.000	0.000	0.000	0.000
193	A	817	VAL	0	-0.048	-0.035	36.159	0.247	0.247	0.000	0.000	0.000	0.000
194	A	818	ASN	0	-0.039	-0.022	38.915	0.009	0.009	0.000	0.000	0.000	0.000
195	A	819	GLU	-1	-0.843	-0.909	38.296	-7.433	-7.433	0.000	0.000	0.000	0.000
196	A	820	PHE	0	-0.035	-0.023	30.595	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	821	GLU	-1	-0.763	-0.856	35.190	-7.824	-7.824	0.000	0.000	0.000	0.000
198	A	822	VAL	0	-0.031	-0.012	28.970	-0.222	-0.222	0.000	0.000	0.000	0.000
199	A	823	HIS	0	-0.006	-0.021	31.999	0.246	0.246	0.000	0.000	0.000	0.000
200	A	824	SER	0	-0.012	-0.018	30.045	-0.285	-0.285	0.000	0.000	0.000	0.000
201	A	825	SER	0	-0.034	-0.033	30.070	0.288	0.288	0.000	0.000	0.000	0.000
202	A	826	LYS	1	0.802	0.889	28.946	9.816	9.816	0.000	0.000	0.000	0.000
203	A	827	GLY	0	0.010	0.003	33.858	0.238	0.238	0.000	0.000	0.000	0.000
204	A	828	ASP	-1	-0.863	-0.901	32.520	-8.591	-8.591	0.000	0.000	0.000	0.000
205	A	829	LYS	1	0.846	0.905	34.002	7.648	7.648	0.000	0.000	0.000	0.000
206	A	830	SER	0	-0.012	-0.023	31.983	0.162	0.162	0.000	0.000	0.000	0.000
207	A	831	HIS	0	-0.043	-0.025	34.588	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	832	ILE	0	0.003	0.006	32.280	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	833	LEU	0	0.026	0.010	35.741	0.102	0.102	0.000	0.000	0.000	0.000
210	A	834	PHE	0	0.000	-0.009	33.205	-0.173	-0.173	0.000	0.000	0.000	0.000
211	A	835	ASP	-1	-0.868	-0.917	38.545	-7.641	-7.641	0.000	0.000	0.000	0.000
212	A	836	LYS	1	0.949	0.981	41.152	6.862	6.862	0.000	0.000	0.000	0.000
213	A	837	ALA	0	0.025	0.015	42.470	0.145	0.145	0.000	0.000	0.000	0.000
214	A	838	GLY	0	-0.048	-0.049	44.375	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	839	MET	0	-0.061	-0.020	46.461	0.106	0.106	0.000	0.000	0.000	0.000
216	A	840	PHE	0	0.032	0.013	48.360	0.061	0.061	0.000	0.000	0.000	0.000
217	A	841	SER	0	0.029	0.014	44.771	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	842	GLY	0	0.002	0.016	43.024	-0.150	-0.150	0.000	0.000	0.000	0.000
219	A	843	ARG	1	0.718	0.853	33.148	9.490	9.490	0.000	0.000	0.000	0.000
220	A	844	SER	0	0.011	-0.016	39.153	-0.075	-0.075	0.000	0.000	0.000	0.000
221	A	845	GLU	-1	-0.751	-0.858	35.319	-9.331	-9.331	0.000	0.000	0.000	0.000
222	A	846	GLY	0	0.014	0.014	34.750	-0.305	-0.305	0.000	0.000	0.000	0.000
223	A	847	PHE	0	-0.018	-0.014	30.259	0.024	0.024	0.000	0.000	0.000	0.000
224	A	848	LYS	1	0.842	0.911	36.111	7.787	7.787	0.000	0.000	0.000	0.000
225	A	849	VAL	0	0.029	0.003	31.926	-0.108	-0.108	0.000	0.000	0.000	0.000
226	A	850	SER	0	-0.005	0.004	35.289	0.133	0.133	0.000	0.000	0.000	0.000
227	A	851	ILE	0	-0.004	0.002	32.034	-0.044	-0.044	0.000	0.000	0.000	0.000
228	A	852	ILE	0	-0.031	-0.037	35.624	0.295	0.295	0.000	0.000	0.000	0.000
229	A	853	PRO	0	0.046	0.039	35.534	-0.109	-0.109	0.000	0.000	0.000	0.000
230	A	854	PRO	0	-0.010	0.012	36.102	0.225	0.225	0.000	0.000	0.000	0.000
231	A	855	PRO	0	0.011	-0.001	39.118	0.011	0.011	0.000	0.000	0.000	0.000
232	A	856	SER	0	-0.025	-0.022	41.324	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	857	SER	0	-0.025	-0.010	36.878	-0.147	-0.147	0.000	0.000	0.000	0.000
234	A	858	ASN	0	0.016	-0.003	33.076	0.074	0.074	0.000	0.000	0.000	0.000
235	A	859	ARG	1	0.820	0.896	31.825	8.470	8.470	0.000	0.000	0.000	0.000
236	A	860	LYN	0	0.064	0.026	35.866	0.153	0.153	0.000	0.000	0.000	0.000
237	A	861	LYS	1	0.915	0.955	36.462	6.795	6.795	0.000	0.000	0.000	0.000
238	A	862	GLU	-1	-0.867	-0.910	32.833	-8.757	-8.757	0.000	0.000	0.000	0.000
239	A	863	THR	0	-0.030	-0.019	36.460	0.103	0.103	0.000	0.000	0.000	0.000
240	A	864	LEU	0	-0.009	0.011	30.062	-0.126	-0.126	0.000	0.000	0.000	0.000
241	A	865	ALA	0	0.008	0.006	33.624	0.177	0.177	0.000	0.000	0.000	0.000
242	A	866	GLY	0	0.037	0.020	32.329	-0.257	-0.257	0.000	0.000	0.000	0.000
243	A	867	LYS	1	0.873	0.922	31.971	9.087	9.087	0.000	0.000	0.000	0.000
244	A	868	TRP	0	0.010	0.007	29.998	-0.414	-0.414	0.000	0.000	0.000	0.000
245	A	869	THR	0	-0.061	-0.058	29.272	-0.428	-0.428	0.000	0.000	0.000	0.000
246	A	870	GLN	0	-0.074	-0.042	28.483	-0.360	-0.360	0.000	0.000	0.000	0.000
247	A	871	SER	0	0.058	0.039	27.315	-0.308	-0.308	0.000	0.000	0.000	0.000
248	A	872	LEU	0	-0.029	-0.004	27.805	0.331	0.331	0.000	0.000	0.000	0.000
249	A	873	ALA	0	0.043	0.023	28.373	-0.329	-0.329	0.000	0.000	0.000	0.000
250	A	874	ASN	0	0.010	-0.011	30.736	0.441	0.441	0.000	0.000	0.000	0.000
251	A	875	GLU	-1	-0.802	-0.909	32.507	-7.836	-7.836	0.000	0.000	0.000	0.000
252	A	876	THR	0	-0.026	-0.013	35.928	0.219	0.219	0.000	0.000	0.000	0.000
253	A	877	THR	0	-0.005	-0.012	32.006	0.116	0.116	0.000	0.000	0.000	0.000
254	A	878	HIS	0	-0.075	-0.030	33.663	0.088	0.088	0.000	0.000	0.000	0.000
255	A	879	GLU	-1	-0.811	-0.863	27.034	-10.445	-10.445	0.000	0.000	0.000	0.000
256	A	880	THR	0	0.016	-0.003	26.110	0.173	0.173	0.000	0.000	0.000	0.000
257	A	881	ILE	0	-0.053	-0.015	25.416	-0.341	-0.341	0.000	0.000	0.000	0.000
258	A	882	TRP	0	-0.054	-0.046	22.045	-0.327	-0.327	0.000	0.000	0.000	0.000
259	A	883	GLU	-1	-0.911	-0.966	23.152	-10.884	-10.884	0.000	0.000	0.000	0.000
260	A	884	VAL	0	-0.046	-0.017	22.662	-0.570	-0.570	0.000	0.000	0.000	0.000
261	A	885	GLY	0	0.039	0.026	20.467	-0.179	-0.179	0.000	0.000	0.000	0.000
262	A	886	ASP	-1	-0.830	-0.887	19.824	-15.063	-15.063	0.000	0.000	0.000	0.000
263	A	887	LEU	0	-0.056	-0.032	21.487	-0.272	-0.272	0.000	0.000	0.000	0.000
264	A	888	VAL	0	-0.017	0.000	20.269	-0.405	-0.405	0.000	0.000	0.000	0.000
265	A	889	SER	0	-0.013	-0.040	22.333	0.892	0.892	0.000	0.000	0.000	0.000
266	A	890	ASN	0	-0.018	-0.006	24.526	0.203	0.203	0.000	0.000	0.000	0.000
267	A	891	PRO	0	0.076	0.057	26.034	0.197	0.197	0.000	0.000	0.000	0.000
268	A	892	LYS	1	0.931	0.955	27.470	9.088	9.088	0.000	0.000	0.000	0.000
269	A	893	LYS	1	0.807	0.892	29.342	10.628	10.628	0.000	0.000	0.000	0.000
270	A	894	LYS	1	0.805	0.895	23.463	13.050	13.050	0.000	0.000	0.000	0.000
271	A	895	TYR	0	0.001	-0.028	25.747	-0.343	-0.343	0.000	0.000	0.000	0.000
272	A	896	GLY	0	-0.001	0.002	27.690	0.069	0.069	0.000	0.000	0.000	0.000
273	A	897	PHE	0	-0.012	-0.008	21.168	-0.087	-0.087	0.000	0.000	0.000	0.000
274	A	898	THR	0	0.025	-0.010	20.437	-0.072	-0.072	0.000	0.000	0.000	0.000
275	A	899	LYS	1	0.856	0.902	16.802	16.329	16.329	0.000	0.000	0.000	0.000
276	A	900	PHE	0	-0.012	0.003	14.628	-1.518	-1.518	0.000	0.000	0.000	0.000
277	A	901	THR	0	0.018	-0.031	16.724	-0.658	-0.658	0.000	0.000	0.000	0.000
278	A	902	ALA	0	-0.015	0.005	17.699	-0.098	-0.098	0.000	0.000	0.000	0.000
279	A	903	ASN	0	-0.006	-0.009	12.639	-0.238	-0.238	0.000	0.000	0.000	0.000
280	A	904	LEU	0	-0.020	0.017	13.546	-1.306	-1.306	0.000	0.000	0.000	0.000
281	A	905	ASN	0	-0.005	-0.019	15.730	-0.464	-0.464	0.000	0.000	0.000	0.000
282	A	906	GLU	-1	-0.766	-0.854	11.130	-26.810	-26.810	0.000	0.000	0.000	0.000
283	A	907	ILE	0	-0.014	-0.011	11.188	-0.642	-0.642	0.000	0.000	0.000	0.000
284	A	908	THR	0	0.008	-0.008	6.435	-2.570	-2.570	0.000	0.000	0.000	0.000
285	A	909	GLU	-1	-0.861	-0.938	1.675	-115.771	-121.057	18.990	-8.158	-5.547	-0.091
286	A	910	ILE	0	0.036	0.030	3.544	-0.226	0.133	0.001	-0.056	-0.304	0.000
287	A	911	GLU	-1	-0.731	-0.810	5.686	-29.054	-29.054	0.000	0.000	0.000	0.000
288	A	912	LYS	1	0.958	0.968	8.921	30.361	30.361	0.000	0.000	0.000	0.000
289	A	913	GLY	0	-0.011	0.001	10.535	-0.921	-0.921	0.000	0.000	0.000	0.000
290	A	914	ASN	0	-0.019	-0.015	8.515	2.903	2.903	0.000	0.000	0.000	0.000
291	A	915	LEU	0	-0.017	0.003	12.390	0.843	0.843	0.000	0.000	0.000	0.000
292	A	916	PRO	0	0.025	0.035	14.656	0.559	0.559	0.000	0.000	0.000	0.000
293	A	917	PRO	0	-0.026	-0.035	18.392	-0.300	-0.300	0.000	0.000	0.000	0.000
294	A	918	THR	0	-0.014	-0.011	20.226	0.513	0.513	0.000	0.000	0.000	0.000
295	A	919	ASP	-1	-0.759	-0.872	16.131	-19.225	-19.225	0.000	0.000	0.000	0.000
296	A	920	SER	0	0.023	-0.025	18.743	0.145	0.145	0.000	0.000	0.000	0.000
297	A	921	ARG	1	0.741	0.862	11.563	24.113	24.113	0.000	0.000	0.000	0.000
298	A	922	LEU	0	-0.030	-0.010	16.286	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	923	ARG	1	0.728	0.839	19.643	12.854	12.854	0.000	0.000	0.000	0.000
300	A	924	PRO	0	0.015	0.015	23.051	-0.210	-0.210	0.000	0.000	0.000	0.000
301	A	925	ASP	-1	-0.754	-0.864	25.023	-11.678	-11.678	0.000	0.000	0.000	0.000
302	A	926	ILE	0	-0.029	-0.014	21.970	0.144	0.144	0.000	0.000	0.000	0.000
303	A	927	ARG	1	0.800	0.909	17.115	17.077	17.077	0.000	0.000	0.000	0.000
304	A	928	ALA	0	0.060	0.025	22.579	0.006	0.006	0.000	0.000	0.000	0.000
305	A	929	TYR	0	-0.073	-0.054	25.943	0.375	0.375	0.000	0.000	0.000	0.000
306	A	930	GLU	-1	-0.779	-0.855	19.314	-16.860	-16.860	0.000	0.000	0.000	0.000
307	A	931	GLU	-1	-0.947	-0.975	21.156	-14.668	-14.668	0.000	0.000	0.000	0.000
308	A	932	GLY	0	0.008	0.003	24.626	0.400	0.400	0.000	0.000	0.000	0.000
309	A	933	ASN	0	-0.048	-0.023	27.736	0.767	0.767	0.000	0.000	0.000	0.000
310	A	934	VAL	0	0.002	-0.018	29.825	0.022	0.022	0.000	0.000	0.000	0.000
311	A	935	ASP	-1	-0.871	-0.932	32.012	-9.041	-9.041	0.000	0.000	0.000	0.000
312	A	936	LYS	1	0.847	0.897	30.471	9.671	9.671	0.000	0.000	0.000	0.000
313	A	937	ALA	0	0.020	0.023	28.959	-0.116	-0.116	0.000	0.000	0.000	0.000
314	A	938	GLU	-1	-0.762	-0.888	30.202	-9.302	-9.302	0.000	0.000	0.000	0.000
315	A	939	GLU	-1	-0.860	-0.907	33.554	-9.182	-9.182	0.000	0.000	0.000	0.000
316	A	940	TRP	0	0.025	-0.001	29.108	0.085	0.085	0.000	0.000	0.000	0.000
317	A	941	LYS	1	0.823	0.930	30.678	9.739	9.739	0.000	0.000	0.000	0.000
318	A	942	LEU	0	-0.034	-0.016	31.530	0.122	0.122	0.000	0.000	0.000	0.000
319	A	943	LYS	1	0.882	0.946	32.710	9.012	9.012	0.000	0.000	0.000	0.000
320	A	944	LEU	0	0.016	0.004	26.819	0.087	0.087	0.000	0.000	0.000	0.000
321	A	945	GLU	-1	-0.901	-0.946	31.495	-9.647	-9.647	0.000	0.000	0.000	0.000
322	A	946	GLN	0	-0.052	-0.021	34.072	0.077	0.077	0.000	0.000	0.000	0.000
323	A	947	LEU	0	0.013	-0.001	31.811	0.192	0.192	0.000	0.000	0.000	0.000
324	A	948	GLN	0	0.008	0.000	31.991	-0.134	-0.134	0.000	0.000	0.000	0.000
325	A	949	ARG	1	0.913	0.949	34.100	7.876	7.876	0.000	0.000	0.000	0.000
326	A	950	GLU	-1	-0.867	-0.923	37.223	-7.698	-7.698	0.000	0.000	0.000	0.000
327	A	951	ARG	1	0.891	0.949	30.488	10.357	10.357	0.000	0.000	0.000	0.000
328	A	952	ARG	1	0.894	0.937	36.182	8.852	8.852	0.000	0.000	0.000	0.000
329	A	953	ASN	0	-0.052	-0.042	38.467	0.110	0.110	0.000	0.000	0.000	0.000
330	A	954	LYS	1	0.886	0.951	39.966	8.168	8.168	0.000	0.000	0.000	0.000
331	A	955	GLY	0	0.005	0.016	40.672	0.078	0.078	0.000	0.000	0.000	0.000
332	A	956	GLN	0	-0.043	-0.024	37.213	-0.053	-0.053	0.000	0.000	0.000	0.000
333	A	957	ASP	-1	-0.821	-0.918	33.965	-9.564	-9.564	0.000	0.000	0.000	0.000
334	A	958	VAL	0	-0.053	-0.019	28.499	0.039	0.039	0.000	0.000	0.000	0.000
335	A	959	GLU	-1	-0.870	-0.931	30.773	-9.621	-9.621	0.000	0.000	0.000	0.000
336	A	960	PRO	0	-0.046	-0.018	27.334	-0.385	-0.385	0.000	0.000	0.000	0.000
337	A	961	LYS	1	0.820	0.899	23.989	11.625	11.625	0.000	0.000	0.000	0.000
338	A	962	TYR	0	-0.006	-0.014	20.793	-0.367	-0.367	0.000	0.000	0.000	0.000
339	A	963	PHE	0	-0.011	0.001	21.371	-0.215	-0.215	0.000	0.000	0.000	0.000
340	A	964	GLU	-1	-0.830	-0.910	25.726	-10.619	-10.619	0.000	0.000	0.000	0.000
341	A	965	LYS	1	0.924	0.962	29.217	8.687	8.687	0.000	0.000	0.000	0.000
342	A	966	VAL	0	0.017	0.010	30.649	0.189	0.189	0.000	0.000	0.000	0.000
343	A	967	SER	0	-0.001	-0.009	33.496	0.381	0.381	0.000	0.000	0.000	0.000
344	A	968	LYS	1	0.921	0.947	35.985	7.299	7.299	0.000	0.000	0.000	0.000
345	A	969	ASN	0	-0.017	-0.014	34.926	0.026	0.026	0.000	0.000	0.000	0.000
346	A	970	GLU	-1	-0.766	-0.838	30.364	-10.336	-10.336	0.000	0.000	0.000	0.000
347	A	971	TRP	0	-0.007	-0.014	28.505	0.240	0.240	0.000	0.000	0.000	0.000
348	A	972	LYS	1	0.851	0.925	25.742	11.395	11.395	0.000	0.000	0.000	0.000
349	A	973	TYR	0	0.057	0.038	18.252	-0.226	-0.226	0.000	0.000	0.000	0.000
350	A	974	ILE	0	0.015	0.019	23.613	0.218	0.218	0.000	0.000	0.000	0.000
351	A	975	THR	0	-0.015	-0.016	21.906	-0.591	-0.591	0.000	0.000	0.000	0.000
352	A	976	GLY	0	0.073	0.025	21.888	0.599	0.599	0.000	0.000	0.000	0.000
353	A	977	PRO	0	0.031	0.008	21.277	-0.646	-0.646	0.000	0.000	0.000	0.000
354	A	978	LYS	1	0.838	0.912	21.312	12.455	12.455	0.000	0.000	0.000	0.000
355	A	979	SER	0	-0.023	0.013	19.644	-0.130	-0.130	0.000	0.000	0.000	0.000
356	A	980	TYR	0	0.032	-0.032	13.845	0.307	0.307	0.000	0.000	0.000	0.000
357	A	981	TRP	0	-0.008	-0.022	11.900	-1.274	-1.274	0.000	0.000	0.000	0.000
358	A	982	GLU	-1	-0.846	-0.896	14.334	-18.033	-18.033	0.000	0.000	0.000	0.000
359	A	983	ARG	1	0.751	0.835	16.849	13.666	13.666	0.000	0.000	0.000	0.000
360	A	984	ARG	1	0.799	0.851	8.278	29.653	29.653	0.000	0.000	0.000	0.000
361	A	985	LYS	1	0.762	0.869	12.382	17.317	17.317	0.000	0.000	0.000	0.000
362	A	986	LYS	1	0.794	0.883	13.429	15.092	15.092	0.000	0.000	0.000	0.000
363	A	987	HIS	0	0.024	0.020	12.362	1.886	1.886	0.000	0.000	0.000	0.000
364	A	988	ASP	-1	-0.813	-0.856	16.577	-12.877	-12.877	0.000	0.000	0.000	0.000
365	A	989	TRP	0	0.019	-0.020	14.918	1.014	1.014	0.000	0.000	0.000	0.000
366	A	990	SER	0	0.012	-0.002	21.050	0.200	0.200	0.000	0.000	0.000	0.000
367	A	991	ASP	-1	-0.809	-0.853	24.462	-12.108	-12.108	0.000	0.000	0.000	0.000
368	A	992	ILE	0	-0.046	-0.017	21.744	0.327	0.327	0.000	0.000	0.000	0.000
369	A	993	SER	0	-0.013	-0.007	24.981	-0.044	-0.044	0.000	0.000	0.000	0.000
370	A	994	GLN	0	0.042	0.010	23.473	-0.292	-0.292	0.000	0.000	0.000	0.000
371	A	995	LEU	0	0.024	0.028	24.790	0.529	0.529	0.000	0.000	0.000	0.000
372	A	996	TRP	0	0.024	0.013	22.042	0.771	0.771	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:625:LYS)