FMO DATABASE

FMODB ID: 1773Z

Calculation Name: 4XD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XD9

Chain ID: A

ChEMBL ID:

UniProt ID: C8VMF9

Base Structure: X-ray

Registration Date: 2023-06-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2898694.859515
FMO2-HF: Nuclear repulsion	2805157.767536
FMO2-HF: Total energy	-93537.091979
FMO2-MP2: Total energy	-93804.969252

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:19:LYS)

Summations of interaction energy for fragment #1(A:19: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.
-106.004	-104.67	21.001	-12.013	-10.322	-0.131

Interaction energy analysis for fragmet #1(A:19:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.871

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	21	PRO	0	-0.003	-0.005	2.959	-4.139	-1.660	0.090	-1.269	-1.300	-0.006
4	A	22	GLN	0	-0.013	-0.003	3.855	-3.236	-2.898	0.002	-0.080	-0.260	0.000
5	A	23	LEU	0	-0.015	0.000	6.712	0.799	0.799	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.017	-0.018	9.938	1.171	1.171	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.963	-0.970	7.121	-32.361	-32.361	0.000	0.000	0.000	0.000
8	A	26	GLY	0	0.035	0.018	7.945	2.408	2.408	0.000	0.000	0.000	0.000
9	A	27	ALA	0	-0.025	-0.014	9.786	0.994	0.994	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.860	0.917	8.202	20.215	20.215	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.902	0.960	3.649	61.536	62.011	0.013	-0.096	-0.392	0.000
12	A	30	VAL	0	0.008	0.003	7.717	1.479	1.479	0.000	0.000	0.000	0.000
13	A	31	LEU	0	0.003	-0.007	9.774	-0.447	-0.447	0.000	0.000	0.000	0.000
14	A	32	LEU	0	-0.023	-0.005	11.250	2.119	2.119	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.004	0.002	14.661	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	34	HIS	0	0.003	0.001	16.759	1.107	1.107	0.000	0.000	0.000	0.000
17	A	35	GLY	0	0.013	0.004	20.392	-0.203	-0.203	0.000	0.000	0.000	0.000
18	A	36	SER	0	0.031	-0.007	23.159	0.075	0.075	0.000	0.000	0.000	0.000
19	A	37	LYS	1	0.895	0.950	26.417	10.127	10.127	0.000	0.000	0.000	0.000
20	A	38	CYS	0	0.001	0.017	24.855	0.226	0.226	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.034	0.016	26.792	0.022	0.022	0.000	0.000	0.000	0.000
22	A	40	THR	0	0.064	0.015	27.490	-0.418	-0.418	0.000	0.000	0.000	0.000
23	A	41	PRO	0	0.045	0.028	27.632	-0.376	-0.376	0.000	0.000	0.000	0.000
24	A	42	LEU	0	0.054	0.025	24.389	-0.342	-0.342	0.000	0.000	0.000	0.000
25	A	43	HIS	0	-0.005	0.002	23.041	-0.989	-0.989	0.000	0.000	0.000	0.000
26	A	44	THR	0	-0.039	-0.021	22.902	-0.671	-0.671	0.000	0.000	0.000	0.000
27	A	45	VAL	0	0.007	0.013	22.386	-0.359	-0.359	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.007	-0.003	18.605	-0.576	-0.576	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.922	0.971	18.583	11.804	11.804	0.000	0.000	0.000	0.000
30	A	48	VAL	0	0.000	0.006	19.350	-0.565	-0.565	0.000	0.000	0.000	0.000
31	A	49	PHE	0	0.042	0.003	17.809	-0.264	-0.264	0.000	0.000	0.000	0.000
32	A	50	HIS	0	0.004	0.043	12.319	-0.987	-0.987	0.000	0.000	0.000	0.000
33	A	51	SER	0	-0.038	-0.013	15.142	-0.445	-0.445	0.000	0.000	0.000	0.000
34	A	52	LEU	0	-0.043	-0.039	17.243	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	53	THR	0	-0.002	-0.001	12.897	-0.377	-0.377	0.000	0.000	0.000	0.000
36	A	54	THR	0	-0.030	0.019	12.201	-2.085	-2.085	0.000	0.000	0.000	0.000
37	A	55	PRO	0	-0.017	-0.028	10.348	1.140	1.140	0.000	0.000	0.000	0.000
38	A	56	HIS	0	-0.035	-0.018	7.726	-2.054	-2.054	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.065	0.015	8.665	-1.614	-1.614	0.000	0.000	0.000	0.000
40	A	58	VAL	0	-0.012	-0.013	7.350	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	59	LEU	0	-0.003	0.013	10.442	1.214	1.214	0.000	0.000	0.000	0.000
42	A	60	PHE	0	0.004	-0.014	13.464	0.376	0.376	0.000	0.000	0.000	0.000
43	A	61	HIS	0	0.007	-0.016	15.013	1.425	1.425	0.000	0.000	0.000	0.000
44	A	62	LYS	1	0.903	0.970	17.817	16.033	16.033	0.000	0.000	0.000	0.000
45	A	63	LYS	1	0.963	0.977	19.569	12.582	12.582	0.000	0.000	0.000	0.000
46	A	64	ASN	0	-0.037	-0.009	17.359	0.130	0.130	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.932	-0.968	21.272	-11.274	-11.274	0.000	0.000	0.000	0.000
48	A	66	ASN	0	-0.017	-0.019	22.738	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	67	ILE	0	-0.009	0.016	17.975	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	68	HIS	0	-0.005	-0.015	22.065	0.151	0.151	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.078	0.039	20.281	0.232	0.232	0.000	0.000	0.000	0.000
52	A	70	PHE	0	-0.023	-0.031	21.987	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-1.006	-0.980	25.034	-10.501	-10.501	0.000	0.000	0.000	0.000
54	A	72	SER	0	0.023	-0.005	22.473	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	73	THR	0	-0.053	-0.034	18.190	0.159	0.159	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.880	-0.914	17.345	-16.574	-16.574	0.000	0.000	0.000	0.000
57	A	75	SER	0	0.017	-0.009	16.377	-1.263	-1.263	0.000	0.000	0.000	0.000
58	A	76	LEU	0	-0.005	-0.014	14.605	-1.183	-1.183	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.761	-0.878	13.199	-20.588	-20.588	0.000	0.000	0.000	0.000
60	A	78	PHE	0	-0.036	-0.003	11.691	-2.600	-2.600	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.041	-0.033	10.832	-2.245	-2.245	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.021	0.016	9.235	-2.862	-2.862	0.000	0.000	0.000	0.000
63	A	81	ASN	0	0.046	0.013	7.311	-6.640	-6.640	0.000	0.000	0.000	0.000
64	A	82	LYS	1	0.914	0.979	6.258	19.896	19.896	0.000	0.000	0.000	0.000
65	A	83	ASN	0	-0.109	-0.070	5.317	-2.303	-2.303	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.820	-0.894	1.731	-133.223	-135.364	20.897	-10.524	-8.232	-0.125
67	A	85	CYS	0	-0.093	-0.043	4.058	-1.774	-1.591	-0.001	-0.044	-0.138	0.000
68	A	86	GLY	0	0.098	0.053	7.073	2.139	2.139	0.000	0.000	0.000	0.000
69	A	87	MET	0	-0.028	-0.011	9.459	3.733	3.733	0.000	0.000	0.000	0.000
70	A	88	VAL	0	0.007	0.015	11.582	-1.585	-1.585	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.033	-0.012	13.978	1.541	1.541	0.000	0.000	0.000	0.000
72	A	90	PHE	0	0.040	0.001	16.962	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	91	GLY	0	0.018	0.024	19.016	0.766	0.766	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.008	-0.010	22.191	0.076	0.076	0.000	0.000	0.000	0.000
75	A	93	SER	0	0.063	0.016	25.095	0.302	0.302	0.000	0.000	0.000	0.000
76	A	94	ASN	0	0.012	0.017	28.893	0.285	0.285	0.000	0.000	0.000	0.000
77	A	95	LYS	1	1.013	0.985	31.929	8.546	8.546	0.000	0.000	0.000	0.000
78	A	96	LYS	1	0.949	0.990	33.756	9.251	9.251	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.932	0.965	29.399	10.559	10.559	0.000	0.000	0.000	0.000
80	A	98	PRO	0	0.028	0.033	30.241	-0.368	-0.368	0.000	0.000	0.000	0.000
81	A	99	ASN	0	-0.003	-0.015	28.623	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	100	CYS	0	-0.031	0.004	26.554	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	101	LEU	0	0.045	0.012	21.392	-0.367	-0.367	0.000	0.000	0.000	0.000
84	A	102	THR	0	-0.032	-0.019	20.367	0.395	0.395	0.000	0.000	0.000	0.000
85	A	103	ILE	0	0.023	0.012	17.806	-0.861	-0.861	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.009	0.001	16.518	0.783	0.783	0.000	0.000	0.000	0.000
87	A	105	ARG	1	0.778	0.860	14.317	16.032	16.032	0.000	0.000	0.000	0.000
88	A	106	ILE	0	-0.035	-0.010	10.764	1.157	1.157	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.008	-0.010	11.747	-1.417	-1.417	0.000	0.000	0.000	0.000
90	A	108	ASP	-1	-0.881	-0.933	10.111	-22.046	-22.046	0.000	0.000	0.000	0.000
91	A	109	SER	0	-0.023	-0.011	9.109	0.242	0.242	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.972	0.992	10.584	18.423	18.423	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.010	-0.010	14.105	-0.857	-0.857	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.063	-0.021	15.966	0.836	0.836	0.000	0.000	0.000	0.000
95	A	113	ASP	-1	-0.760	-0.882	17.623	-15.518	-15.518	0.000	0.000	0.000	0.000
96	A	114	MET	0	-0.037	-0.031	19.041	-1.144	-1.144	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.042	0.010	21.334	0.844	0.844	0.000	0.000	0.000	0.000
98	A	116	GLU	-1	-0.836	-0.906	23.060	-12.038	-12.038	0.000	0.000	0.000	0.000
99	A	117	LEU	0	-0.003	0.003	23.898	0.443	0.443	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.045	-0.028	26.754	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.013	-0.012	28.085	0.190	0.190	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.039	-0.027	30.116	0.265	0.265	0.000	0.000	0.000	0.000
103	A	121	PRO	0	-0.063	-0.037	33.579	-0.157	-0.157	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.743	-0.847	35.878	-8.771	-8.771	0.000	0.000	0.000	0.000
105	A	123	ALA	0	-0.001	-0.005	36.758	0.166	0.166	0.000	0.000	0.000	0.000
106	A	124	ASN	0	-0.078	-0.068	39.399	0.237	0.237	0.000	0.000	0.000	0.000
107	A	125	GLY	0	0.007	0.013	40.605	0.151	0.151	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.960	-0.951	38.235	-8.027	-8.027	0.000	0.000	0.000	0.000
109	A	127	GLY	0	-0.116	-0.062	35.989	-0.109	-0.109	0.000	0.000	0.000	0.000
110	A	128	ILE	0	-0.016	-0.022	29.114	-0.153	-0.153	0.000	0.000	0.000	0.000
111	A	129	PRO	0	0.025	0.008	31.563	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.951	-0.973	28.851	-10.944	-10.944	0.000	0.000	0.000	0.000
113	A	131	MET	0	-0.021	-0.006	26.075	0.112	0.112	0.000	0.000	0.000	0.000
114	A	132	ASN	0	-0.035	-0.035	22.237	0.031	0.031	0.000	0.000	0.000	0.000
115	A	133	ARG	1	0.947	0.975	21.347	12.066	12.066	0.000	0.000	0.000	0.000
116	A	134	LEU	0	0.042	0.037	22.885	0.494	0.494	0.000	0.000	0.000	0.000
117	A	135	SER	0	0.060	0.005	24.722	0.558	0.558	0.000	0.000	0.000	0.000
118	A	136	MET	0	-0.004	-0.001	26.080	-0.556	-0.556	0.000	0.000	0.000	0.000
119	A	137	HIS	0	-0.011	0.007	28.139	-0.185	-0.185	0.000	0.000	0.000	0.000
120	A	138	VAL	0	0.027	0.014	23.560	0.135	0.135	0.000	0.000	0.000	0.000
121	A	139	ALA	0	0.001	0.007	22.269	-0.238	-0.238	0.000	0.000	0.000	0.000
122	A	140	ILE	0	-0.018	-0.028	17.256	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.054	0.032	16.735	-0.280	-0.280	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.033	0.006	17.400	-0.341	-0.341	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.894	0.960	18.515	15.418	15.418	0.000	0.000	0.000	0.000
126	A	144	PRO	0	-0.008	0.022	20.147	0.715	0.715	0.000	0.000	0.000	0.000
127	A	145	LEU	0	0.020	0.005	23.177	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.029	-0.011	20.477	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.004	0.001	26.140	0.290	0.290	0.000	0.000	0.000	0.000
130	A	148	PHE	0	0.007	-0.002	23.931	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	149	SER	0	0.003	0.000	29.893	0.196	0.196	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.078	0.029	33.449	-0.138	-0.138	0.000	0.000	0.000	0.000
133	A	151	SER	0	-0.061	-0.077	34.900	-0.231	-0.231	0.000	0.000	0.000	0.000
134	A	152	ALA	0	0.046	0.023	33.604	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	153	TRP	0	-0.101	-0.062	27.424	-0.435	-0.435	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.972	-0.984	31.315	-9.435	-9.435	0.000	0.000	0.000	0.000
137	A	155	ASP	-1	-0.836	-0.887	33.957	-8.742	-8.742	0.000	0.000	0.000	0.000
138	A	156	THR	0	-0.055	-0.037	32.284	-0.229	-0.229	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.078	-0.047	32.632	-0.149	-0.149	0.000	0.000	0.000	0.000
140	A	158	SER	0	0.019	0.022	32.783	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	159	THR	0	0.026	-0.006	29.054	-0.270	-0.270	0.000	0.000	0.000	0.000
142	A	160	THR	0	0.015	0.008	27.879	-0.508	-0.508	0.000	0.000	0.000	0.000
143	A	161	HIS	0	0.062	0.024	27.377	-0.498	-0.498	0.000	0.000	0.000	0.000
144	A	162	THR	0	0.025	0.023	26.056	-0.337	-0.337	0.000	0.000	0.000	0.000
145	A	163	MET	0	-0.047	-0.011	22.701	-0.558	-0.558	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.011	-0.002	22.703	-0.702	-0.702	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.976	1.000	23.140	11.114	11.114	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.014	0.015	20.658	-0.805	-0.805	0.000	0.000	0.000	0.000
149	A	167	MET	0	-0.019	-0.005	18.598	-0.661	-0.661	0.000	0.000	0.000	0.000
150	A	168	LEU	0	0.006	0.006	18.320	-0.847	-0.847	0.000	0.000	0.000	0.000
151	A	169	VAL	0	0.006	-0.004	19.568	-0.387	-0.387	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.828	-0.895	14.757	-22.081	-22.081	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.042	-0.012	14.841	-1.453	-1.453	0.000	0.000	0.000	0.000
154	A	172	PHE	0	-0.001	-0.021	15.552	-0.670	-0.670	0.000	0.000	0.000	0.000
155	A	173	LYS	1	0.850	0.935	13.151	22.614	22.614	0.000	0.000	0.000	0.000
156	A	174	GLY	0	-0.006	0.004	14.212	0.374	0.374	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.936	-0.980	12.063	-24.926	-24.926	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.048	-0.018	14.275	1.337	1.337	0.000	0.000	0.000	0.000
159	A	177	SER	0	0.025	-0.001	16.594	-0.447	-0.447	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.885	-0.941	19.230	-13.310	-13.310	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.917	0.962	22.194	12.895	12.895	0.000	0.000	0.000	0.000
162	A	180	ILE	0	-0.014	-0.021	22.820	-0.736	-0.736	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.838	-0.896	24.955	-10.667	-10.667	0.000	0.000	0.000	0.000
164	A	182	VAL	0	0.019	0.002	27.135	-0.149	-0.149	0.000	0.000	0.000	0.000
165	A	183	GLU	-1	-0.903	-0.956	28.462	-9.745	-9.745	0.000	0.000	0.000	0.000
166	A	184	GLY	0	-0.063	-0.030	25.303	-0.165	-0.165	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.045	-0.014	25.558	-0.360	-0.360	0.000	0.000	0.000	0.000
168	A	186	GLN	0	-0.022	-0.019	26.719	0.340	0.340	0.000	0.000	0.000	0.000
169	A	187	TYR	0	-0.032	-0.043	20.921	0.495	0.495	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.003	0.008	26.701	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	189	LEU	0	-0.015	-0.003	23.191	0.100	0.100	0.000	0.000	0.000	0.000
172	A	190	MET	0	-0.028	-0.004	26.794	0.133	0.133	0.000	0.000	0.000	0.000
173	A	191	VAL	0	0.014	-0.008	25.454	-0.107	-0.107	0.000	0.000	0.000	0.000
174	A	192	GLY	0	0.006	0.012	28.840	0.105	0.105	0.000	0.000	0.000	0.000
175	A	193	ALA	0	-0.049	-0.036	31.925	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.855	-0.916	33.383	-8.326	-8.326	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.822	-0.880	36.771	-8.489	-8.489	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.014	0.011	37.439	0.070	0.070	0.000	0.000	0.000	0.000
179	A	197	THR	0	0.023	0.000	39.300	0.241	0.241	0.000	0.000	0.000	0.000
180	A	198	ALA	0	0.014	-0.005	41.177	-0.159	-0.159	0.000	0.000	0.000	0.000
181	A	199	GLY	0	-0.012	-0.005	42.039	0.118	0.118	0.000	0.000	0.000	0.000
182	A	200	LEU	0	-0.025	-0.003	38.703	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	201	ALA	0	-0.056	-0.024	34.421	-0.110	-0.110	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.073	0.027	32.387	0.104	0.104	0.000	0.000	0.000	0.000
185	A	203	ILE	0	0.030	0.014	33.179	-0.278	-0.278	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.041	-0.010	27.020	0.019	0.019	0.000	0.000	0.000	0.000
187	A	205	HIS	1	0.758	0.838	31.273	9.237	9.237	0.000	0.000	0.000	0.000
188	A	206	LEU	0	0.000	0.007	24.327	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	207	ARG	1	0.845	0.920	28.695	9.953	9.953	0.000	0.000	0.000	0.000
190	A	208	TRP	0	0.054	0.028	23.032	-0.166	-0.166	0.000	0.000	0.000	0.000
191	A	209	TYR	0	0.020	0.001	28.666	0.319	0.319	0.000	0.000	0.000	0.000
192	A	210	LYS	1	0.947	0.974	29.748	9.721	9.721	0.000	0.000	0.000	0.000
193	A	211	ILE	0	-0.021	-0.020	29.916	0.361	0.361	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.012	0.018	32.788	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	213	THR	0	0.004	-0.001	35.424	0.095	0.095	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.926	0.968	37.960	7.531	7.531	0.000	0.000	0.000	0.000
197	A	215	ARG	1	0.992	0.984	41.714	6.922	6.922	0.000	0.000	0.000	0.000
198	A	216	SER	0	0.008	-0.010	43.916	0.147	0.147	0.000	0.000	0.000	0.000
199	A	217	GLY	0	-0.025	0.002	46.000	0.135	0.135	0.000	0.000	0.000	0.000
200	A	218	HIS	0	0.003	0.001	45.259	0.047	0.047	0.000	0.000	0.000	0.000
201	A	219	LYS	1	0.934	0.956	43.540	6.783	6.783	0.000	0.000	0.000	0.000
202	A	220	LEU	0	0.034	0.028	38.641	-0.158	-0.158	0.000	0.000	0.000	0.000
203	A	221	PRO	0	0.028	0.016	37.838	0.212	0.212	0.000	0.000	0.000	0.000
204	A	222	ARG	1	0.881	0.932	40.178	7.462	7.462	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.010	0.000	35.647	-0.060	-0.060	0.000	0.000	0.000	0.000
206	A	224	GLU	-1	-0.872	-0.928	37.843	-7.477	-7.477	0.000	0.000	0.000	0.000
207	A	225	LEU	0	-0.014	-0.009	33.329	-0.272	-0.272	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.918	-0.949	34.306	-8.660	-8.660	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.941	-0.977	33.151	-9.021	-9.021	0.000	0.000	0.000	0.000
210	A	228	ILE	0	-0.069	-0.026	27.807	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	229	GLY	0	0.023	0.003	27.619	-0.217	-0.217	0.000	0.000	0.000	0.000
212	A	230	PRO	0	-0.033	-0.013	25.785	0.386	0.386	0.000	0.000	0.000	0.000
213	A	231	LYS	1	0.960	0.969	28.875	8.848	8.848	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.007	0.005	25.406	0.094	0.094	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.758	-0.841	29.838	-9.478	-9.478	0.000	0.000	0.000	0.000
216	A	234	PHE	0	0.027	0.002	25.637	-0.162	-0.162	0.000	0.000	0.000	0.000
217	A	235	LYS	1	0.988	0.999	30.471	9.265	9.265	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.011	0.000	28.433	-0.324	-0.324	0.000	0.000	0.000	0.000
219	A	237	GLY	0	-0.014	-0.014	28.917	0.425	0.425	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.804	0.892	27.866	11.570	11.570	0.000	0.000	0.000	0.000
221	A	239	ILE	0	0.037	0.014	26.038	-0.448	-0.448	0.000	0.000	0.000	0.000
222	A	240	GLN	0	-0.022	-0.011	22.074	0.828	0.828	0.000	0.000	0.000	0.000
223	A	241	GLU	-1	-0.930	-0.974	23.586	-11.851	-11.851	0.000	0.000	0.000	0.000
224	A	242	ALA	0	0.038	0.026	20.822	-0.145	-0.145	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.005	-0.001	21.241	0.623	0.623	0.000	0.000	0.000	0.000
226	A	244	ARG	1	0.984	0.979	22.670	10.471	10.471	0.000	0.000	0.000	0.000
227	A	245	ASP	-1	-0.897	-0.931	22.916	-12.166	-12.166	0.000	0.000	0.000	0.000
228	A	246	VAL	0	0.056	0.020	17.391	-0.303	-0.303	0.000	0.000	0.000	0.000
229	A	247	MET	0	-0.027	-0.009	18.396	-0.537	-0.537	0.000	0.000	0.000	0.000
230	A	248	LYS	1	0.917	0.935	19.402	12.536	12.536	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.925	-0.957	16.042	-15.662	-15.662	0.000	0.000	0.000	0.000
232	A	250	ALA	0	-0.009	-0.006	15.020	-0.573	-0.573	0.000	0.000	0.000	0.000
233	A	251	MET	0	-0.102	-0.052	15.493	-0.505	-0.505	0.000	0.000	0.000	0.000
234	A	252	LYS	1	0.893	0.969	16.662	14.728	14.728	0.000	0.000	0.000	0.000
235	A	253	GLN	0	0.025	0.014	15.460	-1.173	-1.173	0.000	0.000	0.000	0.000
236	A	254	GLY	0	-0.005	0.007	14.725	1.059	1.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:LYS)