FMO DATABASE

FMODB ID: 85M1Y

Calculation Name: 1VGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F829

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2339978.453308
FMO2-HF: Nuclear repulsion	2260004.76133
FMO2-HF: Total energy	-79973.691978
FMO2-MP2: Total energy	-80211.726604

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-117.966	-115.838	0.004	-0.793	-1.34	0

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.978 / q_NPA : 0.974

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].
3	A	4	LYS	1	0.870	0.931	3.576	43.362	45.243	0.005	-0.743	-1.143
4	A	5	ASN	0	-0.033	-0.024	6.104	0.364	0.364	0.000	0.000	0.000
5	A	6	ILE	0	0.009	0.006	9.402	1.123	1.123	0.000	0.000	0.000
6	A	7	ALA	0	0.002	0.014	12.309	0.557	0.557	0.000	0.000	0.000
7	A	8	LEU	0	-0.003	0.000	15.815	0.008	0.008	0.000	0.000	0.000
8	A	9	ILE	0	-0.014	-0.015	18.809	0.492	0.492	0.000	0.000	0.000
9	A	10	PRO	0	-0.025	0.009	22.406	0.179	0.179	0.000	0.000	0.000
10	A	11	ALA	0	-0.012	-0.018	25.032	0.311	0.311	0.000	0.000	0.000
11	A	12	ALA	0	0.017	0.019	28.238	0.299	0.299	0.000	0.000	0.000
12	A	23	PRO	0	0.041	-0.005	35.862	0.049	0.049	0.000	0.000	0.000
13	A	24	LYS	1	0.903	0.961	35.261	7.833	7.833	0.000	0.000	0.000
14	A	25	GLN	0	0.056	0.039	30.230	0.046	0.046	0.000	0.000	0.000
15	A	26	TYR	0	-0.060	-0.088	30.448	-0.138	-0.138	0.000	0.000	0.000
16	A	27	VAL	0	-0.044	-0.015	34.175	0.244	0.244	0.000	0.000	0.000
17	A	28	GLU	-1	-0.861	-0.933	34.816	-8.547	-8.547	0.000	0.000	0.000
18	A	29	ILE	0	-0.025	-0.020	34.545	0.289	0.289	0.000	0.000	0.000
19	A	30	GLY	0	0.042	0.040	34.442	-0.225	-0.225	0.000	0.000	0.000
20	A	31	SER	0	-0.038	-0.027	33.660	0.022	0.022	0.000	0.000	0.000
21	A	32	LYS	1	0.927	0.974	29.096	9.215	9.215	0.000	0.000	0.000
22	A	33	THR	0	0.018	-0.017	31.026	0.012	0.012	0.000	0.000	0.000
23	A	34	VAL	0	-0.035	-0.028	29.829	-0.190	-0.190	0.000	0.000	0.000
24	A	35	LEU	0	0.038	0.011	25.486	-0.252	-0.252	0.000	0.000	0.000
25	A	36	GLU	-1	-0.817	-0.871	26.005	-10.021	-10.021	0.000	0.000	0.000
26	A	37	HIS	0	-0.058	-0.038	25.843	-0.509	-0.509	0.000	0.000	0.000
27	A	38	VAL	0	-0.045	-0.013	23.124	-0.269	-0.269	0.000	0.000	0.000
28	A	39	LEU	0	-0.011	-0.010	21.451	-0.509	-0.509	0.000	0.000	0.000
29	A	40	GLY	0	0.019	0.010	20.694	-0.470	-0.470	0.000	0.000	0.000
30	A	41	ILE	0	-0.092	-0.052	20.186	-0.165	-0.165	0.000	0.000	0.000
31	A	42	PHE	0	-0.014	-0.019	16.353	-0.288	-0.288	0.000	0.000	0.000
32	A	43	GLU	-1	-0.871	-0.935	16.171	-15.670	-15.670	0.000	0.000	0.000
33	A	44	ARG	1	0.892	0.964	16.811	11.580	11.580	0.000	0.000	0.000
34	A	45	HIS	0	-0.061	-0.040	14.554	-0.257	-0.257	0.000	0.000	0.000
35	A	46	GLU	-1	-0.902	-0.956	12.207	-16.212	-16.212	0.000	0.000	0.000
36	A	47	ALA	0	-0.051	-0.013	9.619	-1.102	-1.102	0.000	0.000	0.000
37	A	48	VAL	0	-0.050	-0.030	9.411	-1.644	-1.644	0.000	0.000	0.000
38	A	49	ASP	-1	-0.798	-0.884	6.579	-29.403	-29.403	0.000	0.000	0.000
39	A	50	LEU	0	-0.048	-0.034	9.727	0.455	0.455	0.000	0.000	0.000
40	A	51	THR	0	0.011	0.011	12.953	-0.241	-0.241	0.000	0.000	0.000
41	A	52	VAL	0	-0.027	-0.008	16.213	0.380	0.380	0.000	0.000	0.000
42	A	53	VAL	0	0.029	0.005	18.977	0.238	0.238	0.000	0.000	0.000
43	A	54	VAL	0	-0.040	-0.010	21.980	0.015	0.015	0.000	0.000	0.000
44	A	55	VAL	0	0.022	-0.004	24.476	0.301	0.301	0.000	0.000	0.000
45	A	56	SER	0	0.004	-0.033	28.199	-0.172	-0.172	0.000	0.000	0.000
46	A	57	PRO	0	-0.019	-0.009	30.556	0.026	0.026	0.000	0.000	0.000
47	A	58	GLU	-1	-0.865	-0.909	32.176	-8.975	-8.975	0.000	0.000	0.000
48	A	59	ASP	-1	-0.869	-0.907	31.823	-9.407	-9.407	0.000	0.000	0.000
49	A	60	THR	0	-0.007	-0.014	33.389	-0.029	-0.029	0.000	0.000	0.000
50	A	61	PHE	0	-0.027	-0.022	32.195	0.017	0.017	0.000	0.000	0.000
51	A	62	ALA	0	0.043	0.030	29.400	-0.148	-0.148	0.000	0.000	0.000
52	A	63	ASP	-1	-0.809	-0.883	29.282	-10.163	-10.163	0.000	0.000	0.000
53	A	64	LYS	1	0.927	0.956	30.140	8.156	8.156	0.000	0.000	0.000
54	A	65	VAL	0	0.019	0.011	26.219	-0.055	-0.055	0.000	0.000	0.000
55	A	66	GLN	0	-0.008	-0.017	22.625	-0.419	-0.419	0.000	0.000	0.000
56	A	67	THR	0	-0.063	-0.029	25.693	-0.177	-0.177	0.000	0.000	0.000
57	A	68	ALA	0	-0.024	-0.004	27.343	-0.034	-0.034	0.000	0.000	0.000
58	A	69	PHE	0	-0.012	-0.009	21.754	-0.091	-0.091	0.000	0.000	0.000
59	A	70	PRO	0	0.017	0.010	22.311	-0.388	-0.388	0.000	0.000	0.000
60	A	71	GLN	0	-0.031	-0.019	16.745	-0.412	-0.412	0.000	0.000	0.000
61	A	72	VAL	0	-0.005	0.025	17.551	-0.926	-0.926	0.000	0.000	0.000
62	A	73	ARG	1	0.927	0.976	15.268	17.856	17.856	0.000	0.000	0.000
63	A	74	VAL	0	0.038	0.016	20.098	-0.053	-0.053	0.000	0.000	0.000
64	A	75	TRP	0	0.006	-0.006	16.509	0.347	0.347	0.000	0.000	0.000
65	A	76	LYS	1	0.891	0.930	23.905	10.281	10.281	0.000	0.000	0.000
66	A	77	ASN	0	0.030	0.007	22.528	0.091	0.091	0.000	0.000	0.000
67	A	78	GLY	0	0.022	0.016	25.984	-0.370	-0.370	0.000	0.000	0.000
68	A	79	GLY	0	0.011	-0.006	27.934	0.128	0.128	0.000	0.000	0.000
69	A	80	GLN	0	-0.007	-0.012	29.583	0.358	0.358	0.000	0.000	0.000
70	A	81	THR	0	0.002	-0.008	29.863	0.126	0.126	0.000	0.000	0.000
71	A	82	ARG	1	0.841	0.913	24.684	11.786	11.786	0.000	0.000	0.000
72	A	83	ALA	0	0.057	0.013	26.064	-0.440	-0.440	0.000	0.000	0.000
73	A	84	GLU	-1	-0.865	-0.930	25.265	-10.940	-10.940	0.000	0.000	0.000
74	A	85	THR	0	-0.038	-0.011	25.304	-0.491	-0.491	0.000	0.000	0.000
75	A	86	VAL	0	0.016	0.011	20.746	-0.503	-0.503	0.000	0.000	0.000
76	A	87	ARG	1	0.905	0.957	20.672	11.351	11.351	0.000	0.000	0.000
77	A	88	ASN	0	-0.039	-0.029	20.842	-0.731	-0.731	0.000	0.000	0.000
78	A	89	GLY	0	-0.009	0.002	20.064	-0.429	-0.429	0.000	0.000	0.000
79	A	90	VAL	0	0.027	0.002	15.189	-0.865	-0.865	0.000	0.000	0.000
80	A	91	ALA	0	0.009	0.010	15.796	-1.081	-1.081	0.000	0.000	0.000
81	A	92	LYS	1	0.868	0.953	16.599	13.571	13.571	0.000	0.000	0.000
82	A	93	LEU	0	0.002	-0.008	13.049	-0.441	-0.441	0.000	0.000	0.000
83	A	94	LEU	0	-0.015	-0.010	10.984	-1.597	-1.597	0.000	0.000	0.000
84	A	95	GLU	-1	-1.004	-0.994	12.854	-17.238	-17.238	0.000	0.000	0.000
85	A	96	THR	0	-0.024	-0.012	14.405	-0.048	-0.048	0.000	0.000	0.000
86	A	97	GLY	0	0.006	0.019	10.831	-0.058	-0.058	0.000	0.000	0.000
87	A	98	LEU	0	-0.073	-0.043	9.685	-2.221	-2.221	0.000	0.000	0.000
88	A	99	ALA	0	-0.035	-0.007	8.516	-2.034	-2.034	0.000	0.000	0.000
89	A	100	ALA	0	0.028	0.018	4.836	1.525	1.525	0.000	0.000	0.000
90	A	101	GLU	-1	-0.898	-0.959	6.693	-25.224	-25.224	0.000	0.000	0.000
91	A	102	THR	0	-0.003	0.000	3.808	-1.252	-1.040	0.000	-0.040	-0.173
92	A	103	ASP	-1	-0.806	-0.886	4.769	-52.691	-52.656	-0.001	-0.010	-0.024
93	A	104	ASN	0	-0.070	-0.040	6.683	2.903	2.903	0.000	0.000	0.000
94	A	105	ILE	0	0.003	0.009	10.093	0.010	0.010	0.000	0.000	0.000
95	A	106	LEU	0	0.007	-0.003	12.788	0.811	0.811	0.000	0.000	0.000
96	A	107	VAL	0	0.010	0.018	16.425	0.470	0.470	0.000	0.000	0.000
97	A	108	HIS	0	0.078	0.015	19.634	0.082	0.082	0.000	0.000	0.000
98	A	109	ASP	-1	-0.831	-0.922	22.114	-11.196	-11.196	0.000	0.000	0.000
99	A	110	ALA	0	0.045	0.009	25.740	0.068	0.068	0.000	0.000	0.000
100	A	111	ALA	0	-0.019	-0.015	26.911	0.213	0.213	0.000	0.000	0.000
101	A	112	ARG	1	0.847	0.945	26.030	11.277	11.277	0.000	0.000	0.000
102	A	113	CYS	0	-0.013	-0.021	25.920	-0.353	-0.353	0.000	0.000	0.000
103	A	114	CYS	0	0.010	0.019	27.456	0.256	0.256	0.000	0.000	0.000
104	A	115	LEU	0	-0.002	0.019	20.433	0.134	0.134	0.000	0.000	0.000
105	A	116	PRO	0	0.003	0.000	23.736	-0.159	-0.159	0.000	0.000	0.000
106	A	117	SER	0	0.068	0.035	19.467	-0.249	-0.249	0.000	0.000	0.000
107	A	118	GLU	-1	-0.869	-0.936	18.993	-11.873	-11.873	0.000	0.000	0.000
108	A	119	ALA	0	-0.014	-0.017	20.262	-0.242	-0.242	0.000	0.000	0.000
109	A	120	LEU	0	0.000	0.006	16.021	-0.360	-0.360	0.000	0.000	0.000
110	A	121	ALA	0	0.027	0.007	15.342	-0.880	-0.880	0.000	0.000	0.000
111	A	122	ARG	1	0.838	0.933	15.630	11.401	11.401	0.000	0.000	0.000
112	A	123	LEU	0	-0.022	-0.003	16.627	-0.455	-0.455	0.000	0.000	0.000
113	A	124	ILE	0	0.008	-0.005	10.748	-0.662	-0.662	0.000	0.000	0.000
114	A	125	GLU	-1	-0.949	-0.975	12.744	-19.465	-19.465	0.000	0.000	0.000
115	A	126	GLN	0	-0.069	-0.039	14.079	-0.025	-0.025	0.000	0.000	0.000
116	A	127	ALA	0	-0.003	-0.006	15.298	-0.012	-0.012	0.000	0.000	0.000
117	A	128	GLY	0	0.020	0.031	11.390	-1.030	-1.030	0.000	0.000	0.000
118	A	129	ASN	0	-0.053	-0.038	8.300	-5.727	-5.727	0.000	0.000	0.000
119	A	130	ALA	0	0.032	0.037	10.812	0.242	0.242	0.000	0.000	0.000
120	A	131	ALA	0	-0.053	-0.036	12.480	-0.875	-0.875	0.000	0.000	0.000
121	A	132	GLU	-1	-0.905	-0.963	13.486	-17.845	-17.845	0.000	0.000	0.000
122	A	133	GLY	0	-0.001	0.004	15.022	0.714	0.714	0.000	0.000	0.000
123	A	134	GLY	0	0.039	0.001	15.859	0.730	0.730	0.000	0.000	0.000
124	A	135	ILE	0	-0.013	0.012	18.807	-0.392	-0.392	0.000	0.000	0.000
125	A	136	LEU	0	0.001	0.009	20.887	0.233	0.233	0.000	0.000	0.000
126	A	137	ALA	0	0.003	-0.012	23.273	0.279	0.279	0.000	0.000	0.000
127	A	138	VAL	0	-0.025	-0.008	27.035	-0.038	-0.038	0.000	0.000	0.000
128	A	139	PRO	0	0.033	0.014	30.161	0.150	0.150	0.000	0.000	0.000
129	A	140	VAL	0	0.011	0.016	32.979	0.172	0.172	0.000	0.000	0.000
130	A	141	ALA	0	-0.003	0.001	36.286	0.097	0.097	0.000	0.000	0.000
131	A	142	ASP	-1	-0.895	-0.944	38.537	-7.291	-7.291	0.000	0.000	0.000
132	A	143	THR	0	-0.071	-0.054	41.634	-0.068	-0.068	0.000	0.000	0.000
133	A	144	LEU	0	0.067	0.043	38.791	0.041	0.041	0.000	0.000	0.000
134	A	145	LYS	1	0.856	0.921	43.485	6.684	6.684	0.000	0.000	0.000
135	A	146	ARG	1	0.990	1.009	42.929	6.982	6.982	0.000	0.000	0.000
136	A	147	ALA	0	-0.014	-0.025	46.485	0.154	0.154	0.000	0.000	0.000
137	A	148	GLU	-1	-0.843	-0.894	48.529	-6.283	-6.283	0.000	0.000	0.000
138	A	149	SER	0	-0.035	-0.040	51.191	-0.010	-0.010	0.000	0.000	0.000
139	A	150	GLY	0	0.008	0.012	51.893	0.103	0.103	0.000	0.000	0.000
140	A	151	GLN	0	-0.028	-0.007	53.108	0.037	0.037	0.000	0.000	0.000
141	A	152	ILE	0	-0.011	-0.009	50.039	-0.119	-0.119	0.000	0.000	0.000
142	A	153	SER	0	0.006	-0.006	50.269	0.075	0.075	0.000	0.000	0.000
143	A	154	ALA	0	-0.014	-0.011	48.138	0.013	0.013	0.000	0.000	0.000
144	A	155	THR	0	0.002	0.007	46.739	-0.046	-0.046	0.000	0.000	0.000
145	A	156	VAL	0	-0.055	-0.029	41.698	0.033	0.033	0.000	0.000	0.000
146	A	157	ASP	-1	-0.797	-0.896	42.076	-7.651	-7.651	0.000	0.000	0.000
147	A	158	ARG	1	0.901	0.955	39.055	7.657	7.657	0.000	0.000	0.000
148	A	159	SER	0	-0.037	-0.042	37.937	-0.235	-0.235	0.000	0.000	0.000
149	A	160	GLY	0	-0.024	-0.006	34.354	-0.096	-0.096	0.000	0.000	0.000
150	A	161	LEU	0	-0.020	0.009	33.279	-0.284	-0.284	0.000	0.000	0.000
151	A	162	TRP	0	0.002	-0.011	27.904	0.004	0.004	0.000	0.000	0.000
152	A	163	GLN	0	-0.041	-0.018	31.888	0.118	0.118	0.000	0.000	0.000
153	A	164	ALA	0	0.047	0.028	26.920	-0.153	-0.153	0.000	0.000	0.000
154	A	165	GLN	0	-0.057	-0.034	25.934	0.072	0.072	0.000	0.000	0.000
155	A	166	THR	0	-0.042	-0.008	23.207	-0.071	-0.071	0.000	0.000	0.000
156	A	167	PRO	0	0.038	-0.012	18.579	0.453	0.453	0.000	0.000	0.000
157	A	168	GLN	0	-0.073	-0.054	19.965	0.019	0.019	0.000	0.000	0.000
158	A	169	LEU	0	-0.007	0.013	12.556	-0.341	-0.341	0.000	0.000	0.000
159	A	170	PHE	0	0.064	0.018	14.337	0.217	0.217	0.000	0.000	0.000
160	A	171	GLN	0	0.013	0.007	8.858	-2.847	-2.847	0.000	0.000	0.000
161	A	172	ALA	0	0.026	0.008	10.140	1.987	1.987	0.000	0.000	0.000
162	A	173	GLY	0	0.035	0.015	10.671	1.871	1.871	0.000	0.000	0.000
163	A	174	LEU	0	-0.070	-0.033	12.455	1.658	1.658	0.000	0.000	0.000
164	A	175	LEU	0	0.026	0.007	14.513	1.497	1.497	0.000	0.000	0.000
165	A	176	HIS	0	0.030	0.006	15.521	1.344	1.344	0.000	0.000	0.000
166	A	177	ARG	1	0.942	0.969	13.801	20.673	20.673	0.000	0.000	0.000
167	A	178	ALA	0	0.012	0.006	18.786	0.872	0.872	0.000	0.000	0.000
168	A	179	LEU	0	-0.012	-0.003	19.789	0.852	0.852	0.000	0.000	0.000
169	A	180	ALA	0	-0.027	-0.008	21.429	0.594	0.594	0.000	0.000	0.000
170	A	181	ALA	0	-0.019	0.001	23.157	0.536	0.536	0.000	0.000	0.000
171	A	182	GLU	-1	-0.820	-0.911	25.695	-9.782	-9.782	0.000	0.000	0.000
172	A	183	ASN	0	-0.029	-0.019	25.616	0.012	0.012	0.000	0.000	0.000
173	A	184	LEU	0	-0.028	-0.010	29.134	0.131	0.131	0.000	0.000	0.000
174	A	185	GLY	0	0.002	0.016	31.025	0.287	0.287	0.000	0.000	0.000
175	A	186	GLY	0	-0.010	0.000	31.522	-0.106	-0.106	0.000	0.000	0.000
176	A	187	ILE	0	-0.034	-0.024	26.152	-0.039	-0.039	0.000	0.000	0.000
177	A	188	THR	0	-0.036	-0.016	28.713	0.251	0.251	0.000	0.000	0.000
178	A	189	ASP	-1	-0.811	-0.884	25.602	-12.126	-12.126	0.000	0.000	0.000
179	A	190	GLU	-1	-0.797	-0.889	20.673	-13.171	-13.171	0.000	0.000	0.000
180	A	191	ALA	0	0.053	0.017	21.782	-0.395	-0.395	0.000	0.000	0.000
181	A	192	SER	0	-0.001	0.000	22.777	0.157	0.157	0.000	0.000	0.000
182	A	193	ALA	0	-0.018	-0.016	22.796	0.232	0.232	0.000	0.000	0.000
183	A	194	VAL	0	-0.009	-0.011	18.763	-0.169	-0.169	0.000	0.000	0.000
184	A	195	GLU	-1	-0.907	-0.961	21.396	-12.074	-12.074	0.000	0.000	0.000
185	A	196	LYS	1	0.746	0.877	24.278	11.111	11.111	0.000	0.000	0.000
186	A	197	LEU	0	-0.057	-0.023	19.608	0.135	0.135	0.000	0.000	0.000
187	A	198	GLY	0	-0.038	-0.006	23.018	-0.145	-0.145	0.000	0.000	0.000
188	A	199	VAL	0	-0.057	-0.011	18.108	-0.094	-0.094	0.000	0.000	0.000
189	A	200	ARG	1	0.949	0.963	21.340	12.120	12.120	0.000	0.000	0.000
190	A	201	PRO	0	0.037	0.032	19.803	-0.326	-0.326	0.000	0.000	0.000
191	A	202	LEU	0	0.000	0.004	17.757	0.819	0.819	0.000	0.000	0.000
192	A	203	LEU	0	-0.008	-0.009	21.522	-0.008	-0.008	0.000	0.000	0.000
193	A	204	ILE	0	0.001	0.015	19.443	0.162	0.162	0.000	0.000	0.000
194	A	205	GLN	0	-0.019	-0.012	23.038	0.325	0.325	0.000	0.000	0.000
195	A	206	GLY	0	0.057	0.033	24.176	-0.322	-0.322	0.000	0.000	0.000
196	A	207	ASP	-1	-0.818	-0.916	25.696	-9.958	-9.958	0.000	0.000	0.000
197	A	208	ALA	0	0.046	0.033	28.119	-0.014	-0.014	0.000	0.000	0.000
198	A	209	ARG	1	0.906	0.928	27.362	10.088	10.088	0.000	0.000	0.000
199	A	210	ASN	0	-0.060	-0.024	24.828	0.011	0.011	0.000	0.000	0.000
200	A	211	LEU	0	-0.009	-0.003	28.339	-0.140	-0.140	0.000	0.000	0.000
201	A	212	LYS	1	0.926	0.962	30.275	9.571	9.571	0.000	0.000	0.000
202	A	213	LEU	0	0.016	0.017	31.827	0.297	0.297	0.000	0.000	0.000
203	A	214	THR	0	-0.080	-0.053	34.212	-0.195	-0.195	0.000	0.000	0.000
204	A	215	GLN	0	0.025	0.010	36.809	0.326	0.326	0.000	0.000	0.000
205	A	216	PRO	0	0.027	0.015	39.502	-0.124	-0.124	0.000	0.000	0.000
206	A	217	GLN	0	-0.005	-0.007	39.248	-0.029	-0.029	0.000	0.000	0.000
207	A	218	ASP	-1	-0.752	-0.871	36.138	-8.297	-8.297	0.000	0.000	0.000
208	A	219	ALA	0	-0.020	-0.025	37.183	-0.113	-0.113	0.000	0.000	0.000
209	A	220	TYR	0	-0.045	-0.017	38.116	-0.030	-0.030	0.000	0.000	0.000
210	A	221	ILE	0	0.052	0.027	35.677	-0.008	-0.008	0.000	0.000	0.000
211	A	222	VAL	0	0.007	-0.013	32.787	-0.116	-0.116	0.000	0.000	0.000
212	A	223	ARG	1	0.916	0.951	34.577	7.534	7.534	0.000	0.000	0.000
213	A	224	LEU	0	-0.012	-0.007	36.932	0.046	0.046	0.000	0.000	0.000
214	A	225	LEU	0	-0.023	-0.004	32.028	-0.038	-0.038	0.000	0.000	0.000
215	A	226	LEU	0	-0.102	-0.045	29.759	-0.216	-0.216	0.000	0.000	0.000
216	A	227	ASP	-1	-0.985	-0.977	33.029	-7.779	-7.779	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)