FMO DATABASE

FMODB ID: QVL9Y

Calculation Name: 3LPM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LPM

Chain ID: A

ChEMBL ID:

UniProt ID:

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2765597.297332
FMO2-HF: Nuclear repulsion	2678212.424935
FMO2-HF: Total energy	-87384.872397
FMO2-MP2: Total energy	-87642.190256

3D Structure Molmil

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-11.794	-10.097	-0.004	-0.803	-0.89	0.002

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.998 / q_NPA : 0.990

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	7	LYS	1	0.909	0.954	3.714	31.367	33.064	-0.004	-0.803	-0.890	0.002
4	A	8	LEU	0	0.021	0.021	5.682	0.590	0.590	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.067	-0.040	8.898	0.252	0.252	0.000	0.000	0.000	0.000
6	A	10	GLY	0	-0.023	-0.002	11.674	0.797	0.797	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.742	-0.917	14.457	-14.854	-14.854	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.809	-0.908	12.324	-22.274	-22.274	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.952	0.989	13.370	14.574	14.574	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.051	-0.016	9.048	-0.314	-0.314	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.830	-0.926	12.967	-15.259	-15.259	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.039	-0.035	14.300	-1.388	-1.388	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.001	0.013	16.654	0.829	0.829	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.002	-0.022	18.599	-0.333	-0.333	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.014	0.027	20.588	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.923	-0.981	18.862	-13.698	-13.698	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.070	-0.029	16.950	-1.339	-1.339	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.022	0.031	13.757	-1.184	-1.184	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.862	0.937	10.698	21.508	21.508	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.007	0.013	12.979	-0.717	-0.717	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.014	0.001	9.097	0.519	0.519	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.018	-0.020	13.250	1.139	1.139	0.000	0.000	0.000	0.000
23	A	27	SER	0	0.016	0.021	16.371	-0.227	-0.227	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.004	0.009	18.738	0.414	0.414	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.028	-0.026	20.934	0.610	0.610	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.122	-0.033	19.728	0.260	0.260	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.013	-0.005	20.439	0.332	0.332	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.024	0.000	20.357	-0.797	-0.797	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.023	-0.001	19.859	0.607	0.607	0.000	0.000	0.000	0.000
30	A	34	SER	0	0.042	0.024	23.127	0.148	0.148	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.069	0.004	26.388	-0.239	-0.239	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.839	-0.918	28.612	-9.755	-9.755	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.005	0.005	24.674	0.073	0.073	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.037	0.018	24.182	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.016	-0.011	26.444	0.122	0.122	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.013	0.014	28.293	0.215	0.215	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.003	0.004	25.107	0.124	0.124	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.904	0.954	27.065	11.188	11.188	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.011	-0.002	29.285	0.253	0.253	0.000	0.000	0.000	0.000
40	A	44	SER	0	-0.010	-0.001	28.936	0.354	0.354	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.015	-0.006	30.252	-0.182	-0.182	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.008	-0.013	25.806	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.025	-0.001	28.599	0.329	0.329	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.012	0.006	29.912	-0.238	-0.238	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.977	0.979	28.806	9.352	9.352	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.917	0.970	26.209	11.728	11.728	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.065	0.021	27.262	0.040	0.040	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.908	0.951	25.368	11.040	11.040	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.022	0.007	24.009	0.582	0.582	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.025	0.014	23.944	-0.477	-0.477	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.775	-0.893	22.746	-12.789	-12.789	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.009	-0.023	24.055	-0.363	-0.363	0.000	0.000	0.000	0.000
53	A	57	CYS	0	-0.058	-0.037	25.791	0.219	0.219	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.018	-0.041	20.686	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.013	0.019	21.360	-0.281	-0.281	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.024	-0.025	17.214	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.043	0.011	16.716	-1.060	-1.060	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.011	0.012	18.008	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.024	0.011	19.730	0.058	0.058	0.000	0.000	0.000	0.000
60	A	64	PRO	0	-0.026	-0.015	18.225	0.122	0.122	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.053	0.022	13.654	-0.185	-0.185	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.002	0.021	17.595	0.156	0.156	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.083	-0.052	20.872	0.472	0.472	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.040	-0.019	17.618	0.262	0.262	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.029	0.032	18.197	0.358	0.358	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.843	0.915	20.440	12.132	12.132	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.025	0.011	23.007	0.547	0.547	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.983	0.981	21.902	12.919	12.919	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.112	-0.060	22.332	-0.271	-0.271	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.900	0.967	18.496	15.710	15.710	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.002	-0.001	19.487	0.888	0.888	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.020	0.027	19.326	-0.680	-0.680	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.027	0.001	19.475	0.695	0.695	0.000	0.000	0.000	0.000
74	A	78	VAL	0	-0.037	-0.019	19.935	-0.571	-0.571	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.856	-0.939	20.146	-13.086	-13.086	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.012	-0.005	21.157	-0.449	-0.449	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.038	-0.015	22.906	0.103	0.103	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.866	-0.940	17.775	-17.419	-17.419	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.990	0.999	15.946	16.639	16.639	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.027	-0.016	17.130	-0.892	-0.892	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.070	0.037	17.120	-0.943	-0.943	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.852	-0.899	12.614	-26.510	-26.510	0.000	0.000	0.000	0.000
83	A	87	MET	0	-0.025	-0.005	12.493	-1.666	-1.666	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.004	0.022	12.966	-1.268	-1.268	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.912	0.954	11.088	19.566	19.566	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.768	0.865	8.073	24.132	24.132	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.006	-0.010	8.152	-2.977	-2.977	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.019	-0.004	10.317	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.015	0.013	5.638	-0.372	-0.372	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.080	-0.038	5.215	-2.726	-2.726	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.045	-0.052	6.586	0.450	0.450	0.000	0.000	0.000	0.000
92	A	96	GLN	0	-0.052	-0.008	7.264	3.018	3.018	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.024	0.006	9.150	2.464	2.464	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.873	-0.946	6.835	-36.425	-36.425	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.899	-0.929	11.541	-21.063	-21.063	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.180	-0.110	14.278	1.409	1.409	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.022	-0.016	14.834	1.522	1.522	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.905	-0.945	14.616	-17.745	-17.745	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.039	-0.012	15.009	1.047	1.047	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.009	-0.014	16.808	-0.335	-0.335	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.880	-0.941	17.318	-17.318	-17.318	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.066	-0.054	21.257	0.254	0.254	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.853	-0.931	24.886	-10.243	-10.243	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.085	0.031	28.225	0.139	0.139	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.875	0.934	29.286	9.690	9.690	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.920	0.959	30.623	10.547	10.547	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.080	0.056	25.114	-0.109	-0.109	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.026	-0.023	28.490	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.915	-0.939	29.360	-9.887	-9.887	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.070	-0.030	23.595	-0.205	-0.205	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.027	-0.006	24.497	-0.246	-0.246	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.024	-0.014	27.814	0.436	0.436	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.975	0.993	31.163	8.115	8.115	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.957	-0.996	33.859	-8.180	-8.180	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.891	0.946	30.548	9.697	9.697	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.022	0.002	29.025	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.878	-0.948	29.542	-9.962	-9.962	0.000	0.000	0.000	0.000
118	A	122	ILE	0	-0.010	-0.003	28.558	0.339	0.339	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.006	0.013	28.407	-0.392	-0.392	0.000	0.000	0.000	0.000
120	A	124	THR	0	-0.043	-0.008	25.681	0.496	0.496	0.000	0.000	0.000	0.000
121	A	125	CYS	0	0.003	0.010	28.083	-0.300	-0.300	0.000	0.000	0.000	0.000
122	A	126	ASN	0	0.042	0.019	27.034	0.757	0.757	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.031	0.014	28.309	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	128	PRO	0	-0.008	0.015	27.620	0.215	0.215	0.000	0.000	0.000	0.000
125	A	152	MET	0	0.051	0.014	39.621	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	153	CYS	0	0.025	-0.005	40.268	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	154	THR	0	0.048	0.028	34.501	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	155	LEU	0	0.006	0.013	35.948	-0.205	-0.205	0.000	0.000	0.000	0.000
129	A	156	GLU	-1	-0.792	-0.906	37.375	-7.512	-7.512	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.880	-0.938	35.536	-8.630	-8.630	0.000	0.000	0.000	0.000
131	A	158	THR	0	-0.017	-0.011	32.163	-0.144	-0.144	0.000	0.000	0.000	0.000
132	A	159	ILE	0	0.020	0.015	34.109	-0.157	-0.157	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.915	0.961	36.715	8.485	8.485	0.000	0.000	0.000	0.000
134	A	161	VAL	0	-0.018	-0.003	31.347	0.009	0.009	0.000	0.000	0.000	0.000
135	A	162	ALA	0	0.049	0.025	32.344	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	163	ALA	0	0.039	0.019	33.365	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.120	-0.060	34.518	0.048	0.048	0.000	0.000	0.000	0.000
138	A	165	LEU	0	0.075	0.026	29.083	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	166	LEU	0	-0.070	-0.005	31.970	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.893	0.963	32.490	9.908	9.908	0.000	0.000	0.000	0.000
141	A	168	GLN	0	-0.001	-0.013	36.134	0.093	0.093	0.000	0.000	0.000	0.000
142	A	169	GLY	0	-0.027	-0.018	38.351	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	170	GLY	0	-0.015	0.002	34.940	-0.135	-0.135	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.897	0.945	33.722	9.183	9.183	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.026	0.016	32.855	-0.345	-0.345	0.000	0.000	0.000	0.000
146	A	173	ASN	0	-0.015	-0.012	30.668	0.557	0.557	0.000	0.000	0.000	0.000
147	A	174	PHE	0	0.015	0.000	31.592	-0.319	-0.319	0.000	0.000	0.000	0.000
148	A	175	VAL	0	0.051	0.031	30.581	0.203	0.203	0.000	0.000	0.000	0.000
149	A	176	HIS	0	0.001	-0.013	33.661	-0.161	-0.161	0.000	0.000	0.000	0.000
150	A	177	ARG	1	0.946	0.985	33.892	8.983	8.983	0.000	0.000	0.000	0.000
151	A	178	PRO	0	0.018	0.012	39.305	0.089	0.089	0.000	0.000	0.000	0.000
152	A	179	GLU	-1	-0.865	-0.931	41.891	-7.513	-7.513	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.905	0.950	40.744	7.725	7.725	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.006	0.009	41.635	0.015	0.015	0.000	0.000	0.000	0.000
155	A	182	LEU	0	0.035	-0.002	43.403	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	183	ASP	-1	-0.824	-0.900	45.166	-6.792	-6.792	0.000	0.000	0.000	0.000
157	A	184	ILE	0	-0.054	-0.035	38.777	-0.091	-0.091	0.000	0.000	0.000	0.000
158	A	185	ILE	0	-0.017	-0.010	42.630	-0.083	-0.083	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.889	-0.935	44.546	-6.629	-6.629	0.000	0.000	0.000	0.000
160	A	187	ILE	0	-0.053	-0.037	41.082	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.046	-0.020	38.953	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	189	ARG	1	0.883	0.946	41.970	6.702	6.702	0.000	0.000	0.000	0.000
163	A	190	LYS	1	0.890	0.973	44.524	7.135	7.135	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.094	-0.053	40.569	0.027	0.027	0.000	0.000	0.000	0.000
165	A	192	ARG	1	0.801	0.868	41.251	7.231	7.231	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.002	-0.006	36.845	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	194	GLU	-1	-0.825	-0.901	41.307	-6.782	-6.782	0.000	0.000	0.000	0.000
168	A	195	PRO	0	0.004	0.004	41.488	-0.185	-0.185	0.000	0.000	0.000	0.000
169	A	196	LYS	1	0.803	0.897	41.017	7.340	7.340	0.000	0.000	0.000	0.000
170	A	197	ARG	1	0.820	0.928	35.218	8.859	8.859	0.000	0.000	0.000	0.000
171	A	198	ILE	0	0.034	0.027	39.603	-0.127	-0.127	0.000	0.000	0.000	0.000
172	A	199	GLN	0	-0.028	-0.029	35.792	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	200	PHE	0	0.022	0.020	38.780	-0.118	-0.118	0.000	0.000	0.000	0.000
174	A	201	VAL	0	0.017	0.009	35.239	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	202	HIS	0	0.008	-0.009	38.414	0.065	0.065	0.000	0.000	0.000	0.000
176	A	203	PRO	0	-0.004	0.000	37.981	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	204	ARG	1	1.011	1.008	38.926	7.500	7.500	0.000	0.000	0.000	0.000
178	A	205	SER	0	-0.008	-0.016	41.687	0.022	0.022	0.000	0.000	0.000	0.000
179	A	206	ASP	-1	-0.837	-0.899	44.419	-6.662	-6.662	0.000	0.000	0.000	0.000
180	A	207	ARG	1	0.855	0.923	43.221	6.941	6.941	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.915	-0.946	44.653	-6.872	-6.872	0.000	0.000	0.000	0.000
182	A	209	ALA	0	-0.045	-0.029	41.640	-0.158	-0.158	0.000	0.000	0.000	0.000
183	A	210	ASN	0	0.052	0.018	37.038	0.082	0.082	0.000	0.000	0.000	0.000
184	A	211	THR	0	-0.029	-0.019	34.312	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.034	-0.018	37.656	0.174	0.174	0.000	0.000	0.000	0.000
186	A	213	LEU	0	-0.021	-0.004	32.799	-0.217	-0.217	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.025	0.009	36.050	0.313	0.313	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.816	-0.926	35.656	-8.896	-8.896	0.000	0.000	0.000	0.000
189	A	216	GLY	0	0.029	-0.001	37.043	0.319	0.319	0.000	0.000	0.000	0.000
190	A	217	ILE	0	-0.045	-0.008	37.550	-0.230	-0.230	0.000	0.000	0.000	0.000
191	A	218	LYS	1	0.871	0.943	37.813	8.504	8.504	0.000	0.000	0.000	0.000
192	A	219	ASP	-1	-0.791	-0.887	39.738	-7.429	-7.429	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.024	-0.002	42.710	0.113	0.113	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.957	0.969	43.805	6.616	6.616	0.000	0.000	0.000	0.000
195	A	222	PRO	0	0.072	0.029	46.506	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	223	GLY	0	-0.006	-0.005	47.675	0.084	0.084	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.022	-0.003	43.951	-0.159	-0.159	0.000	0.000	0.000	0.000
198	A	225	LYS	1	0.944	0.974	43.326	7.183	7.183	0.000	0.000	0.000	0.000
199	A	226	TYR	0	0.023	-0.002	43.229	-0.136	-0.136	0.000	0.000	0.000	0.000
200	A	227	VAL	0	-0.040	-0.018	38.531	0.105	0.105	0.000	0.000	0.000	0.000
201	A	228	PRO	0	0.006	0.011	40.478	0.045	0.045	0.000	0.000	0.000	0.000
202	A	229	PRO	0	0.040	0.037	39.929	-0.221	-0.221	0.000	0.000	0.000	0.000
203	A	230	VAL	0	-0.006	-0.009	34.837	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	231	ILE	0	0.018	0.008	38.184	0.080	0.080	0.000	0.000	0.000	0.000
205	A	232	VAL	0	-0.007	-0.002	33.562	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	233	TYR	0	-0.054	-0.010	33.142	-0.251	-0.251	0.000	0.000	0.000	0.000
207	A	234	ASP	-1	-0.808	-0.917	37.426	-7.696	-7.696	0.000	0.000	0.000	0.000
208	A	235	GLU	-1	-0.991	-1.013	40.342	-6.943	-6.943	0.000	0.000	0.000	0.000
209	A	236	LEU	0	-0.017	-0.004	40.492	0.099	0.099	0.000	0.000	0.000	0.000
210	A	237	GLY	0	-0.089	-0.036	38.550	0.004	0.004	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.902	-0.950	32.177	-9.657	-9.657	0.000	0.000	0.000	0.000
212	A	239	TYR	0	-0.030	-0.008	28.725	0.056	0.056	0.000	0.000	0.000	0.000
213	A	240	THR	0	0.041	-0.012	34.132	0.193	0.193	0.000	0.000	0.000	0.000
214	A	241	PRO	0	-0.015	-0.030	34.210	-0.263	-0.263	0.000	0.000	0.000	0.000
215	A	242	VAL	0	0.039	0.018	33.771	-0.206	-0.206	0.000	0.000	0.000	0.000
216	A	243	ILE	0	0.005	0.005	30.346	-0.257	-0.257	0.000	0.000	0.000	0.000
217	A	244	LYS	1	0.949	0.982	29.787	8.808	8.808	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.940	-0.952	28.681	-9.998	-9.998	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.044	-0.025	27.430	-0.375	-0.375	0.000	0.000	0.000	0.000
220	A	247	LEU	0	-0.020	-0.010	25.017	-0.451	-0.451	0.000	0.000	0.000	0.000
221	A	248	TYR	0	-0.066	-0.043	24.160	-0.475	-0.475	0.000	0.000	0.000	0.000
222	A	249	GLY	0	-0.012	0.015	25.473	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)