FMO DATABASE

FMODB ID: VQ2R1

Calculation Name: 3DZB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DZB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M554

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:

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3958295.21248
FMO2-HF: Nuclear repulsion	3843965.589108
FMO2-HF: Total energy	-114329.623372
FMO2-MP2: Total energy	-114664.907905

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-287.151	-283.135	34.679	-16.891	-21.8	-0.183

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.914

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	6	ILE	0	-0.010	-0.008	2.487	-1.254	0.958	0.928	-1.065	-2.074	0.005
4	A	7	TYR	0	-0.038	-0.029	5.082	3.724	3.752	-0.001	-0.003	-0.023	0.000
5	A	8	ILE	0	-0.032	-0.005	8.669	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.014	-0.011	11.742	1.203	1.203	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.021	0.001	14.984	1.263	1.263	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.011	-0.003	14.962	-0.712	-0.712	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.007	0.011	18.097	0.693	0.693	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.000	0.011	19.049	-0.834	-0.834	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.035	0.027	17.096	-0.710	-0.710	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.072	0.025	15.145	-0.996	-0.996	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.029	0.010	14.185	-1.187	-1.187	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.003	-0.024	15.167	-0.257	-0.257	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.031	-0.010	12.010	-0.712	-0.712	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.009	0.011	10.395	-2.015	-2.015	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.014	-0.005	10.655	-1.204	-1.204	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.002	-0.009	12.481	-0.345	-0.345	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.025	-0.014	6.154	-0.791	-0.791	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.835	0.911	8.265	20.615	20.615	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.739	0.861	9.197	20.049	20.049	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.768	-0.866	9.291	-25.118	-25.118	0.000	0.000	0.000	0.000
23	A	26	HIS	1	0.820	0.921	5.519	45.740	45.740	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.010	-0.003	6.709	-0.634	-0.634	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.917	-0.954	4.391	-39.054	-38.862	-0.001	-0.022	-0.168	0.000
26	A	29	TYR	0	-0.024	-0.015	2.482	-18.574	-13.324	4.619	-2.904	-6.965	-0.034
27	A	30	GLU	-1	-0.768	-0.850	3.729	-20.451	-20.014	0.002	-0.069	-0.369	0.000
28	A	31	ILE	0	-0.024	-0.016	5.781	-2.783	-2.783	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.000	0.011	8.044	2.968	2.968	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.024	0.003	10.440	-0.734	-0.734	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.043	-0.026	13.537	0.976	0.976	0.000	0.000	0.000	0.000
32	A	35	ASN	0	0.021	0.003	16.518	0.397	0.397	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.980	1.004	20.071	11.772	11.772	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.029	0.001	23.330	0.584	0.584	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.743	-0.857	23.840	-11.739	-11.739	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.011	0.017	24.352	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.039	-0.039	22.448	-0.342	-0.342	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.802	0.873	19.243	12.308	12.308	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.001	-0.002	19.736	-0.593	-0.593	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.019	0.019	21.541	-0.252	-0.252	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.039	-0.026	17.031	-0.249	-0.249	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.020	0.010	16.726	-0.766	-0.766	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.942	-0.971	18.316	-11.680	-11.680	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.823	0.912	20.015	14.028	14.028	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.029	0.013	16.135	-0.340	-0.340	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.081	-0.024	14.270	-1.076	-1.076	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.027	-0.025	11.901	-1.485	-1.485	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.781	-0.885	9.695	-22.210	-22.210	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.830	0.901	9.623	21.547	21.547	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.001	-0.006	13.363	-0.909	-0.909	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.018	-0.020	15.820	1.000	1.000	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.019	-0.030	18.134	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.852	-0.926	19.777	-12.645	-12.645	0.000	0.000	0.000	0.000
54	A	57	PHE	0	0.012	0.012	14.629	-0.704	-0.704	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.847	0.906	15.888	12.016	12.016	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.902	-0.905	16.071	-15.132	-15.132	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.005	-0.018	11.480	-0.413	-0.413	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.007	0.012	11.076	-1.460	-1.460	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.024	0.005	11.305	-1.329	-1.329	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.017	-0.006	8.853	-0.342	-0.342	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.011	0.010	6.700	-2.110	-2.110	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.798	-0.884	2.727	-39.868	-37.520	0.527	-1.364	-1.511	-0.012
63	A	66	VAL	0	-0.021	-0.017	3.808	-1.616	-1.345	0.001	-0.026	-0.246	0.000
64	A	67	ILE	0	-0.006	0.006	6.160	1.763	1.763	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.012	0.011	8.121	0.890	0.890	0.000	0.000	0.000	0.000
66	A	69	LEU	0	0.014	-0.011	11.649	1.426	1.426	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.028	-0.002	15.121	0.768	0.768	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.026	-0.012	16.767	0.897	0.897	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.022	0.003	20.127	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.050	0.034	23.195	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.967	0.979	23.767	10.283	10.283	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.003	0.013	21.968	0.498	0.498	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.034	0.006	18.783	-0.495	-0.495	0.000	0.000	0.000	0.000
74	A	77	MET	0	-0.009	-0.007	20.308	-0.272	-0.272	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.036	-0.005	22.796	0.105	0.105	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.025	0.012	17.963	0.137	0.137	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.004	0.001	17.097	-0.452	-0.452	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.949	0.988	19.326	11.123	11.123	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.841	-0.932	19.832	-13.481	-13.481	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.006	-0.010	14.096	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.005	0.012	17.493	-0.553	-0.553	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.928	-0.956	20.142	-12.332	-12.332	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.064	-0.017	17.069	0.201	0.201	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.888	-0.940	16.781	-16.503	-16.503	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.072	-0.045	12.301	-0.539	-0.539	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.827	0.909	5.137	31.101	31.101	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.801	-0.898	10.676	-21.000	-21.000	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.025	-0.002	9.410	-0.546	-0.546	0.000	0.000	0.000	0.000
89	A	92	VAL	0	0.014	0.028	7.934	-2.806	-2.806	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.005	0.001	4.976	2.553	2.553	0.000	0.000	0.000	0.000
91	A	94	ILE	0	0.001	0.002	8.463	0.516	0.516	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.017	0.004	10.245	-0.274	-0.274	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.722	-0.865	12.980	-16.721	-16.721	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.004	-0.006	14.889	-0.999	-0.999	0.000	0.000	0.000	0.000
95	A	98	GLY	0	-0.015	-0.002	17.421	0.700	0.700	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.010	-0.045	21.101	-0.476	-0.476	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.081	-0.024	23.581	0.226	0.226	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.741	0.844	18.528	15.444	15.444	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.773	0.858	22.744	10.921	10.921	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.775	-0.892	25.063	-10.852	-10.852	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.017	-0.014	20.139	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.007	0.006	19.375	-0.443	-0.443	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.726	-0.825	21.411	-11.231	-11.231	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.065	-0.036	23.174	0.291	0.291	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.015	0.010	18.288	0.049	0.049	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.801	-0.876	20.334	-14.222	-14.222	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.794	0.894	22.013	11.550	11.550	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.054	-0.031	21.808	0.793	0.793	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.031	0.012	16.079	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.003	-0.025	19.166	-0.639	-0.639	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.049	-0.012	21.022	0.473	0.473	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.808	0.894	16.447	16.334	16.334	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.055	-0.045	14.202	-0.657	-0.657	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.013	0.011	12.654	-0.927	-0.927	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.014	0.005	7.429	0.983	0.983	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.040	0.005	11.714	-0.648	-0.648	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.005	0.023	11.374	0.533	0.533	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.028	0.034	14.124	-0.455	-0.455	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.016	-0.024	13.368	-1.371	-1.371	0.000	0.000	0.000	0.000
120	A	123	HIS	0	0.009	0.030	15.774	0.789	0.789	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.011	0.028	15.264	0.057	0.057	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.027	-0.005	17.226	0.829	0.829	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.041	0.020	19.787	-0.598	-0.598	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.029	0.020	22.106	0.413	0.413	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.003	-0.022	23.361	0.555	0.555	0.000	0.000	0.000	0.000
126	A	129	HIS	0	0.050	0.030	26.604	0.163	0.163	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.890	0.940	29.487	9.893	9.893	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.005	-0.004	29.691	0.455	0.455	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.025	0.009	27.622	-0.215	-0.215	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.006	0.002	28.199	0.151	0.151	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.024	0.025	23.545	0.212	0.212	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.023	0.010	24.061	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.027	-0.031	18.426	-0.306	-0.306	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.845	-0.930	19.413	-14.020	-14.020	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.037	0.019	15.270	-0.545	-0.545	0.000	0.000	0.000	0.000
136	A	139	THR	0	-0.010	-0.028	17.335	-0.658	-0.658	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.082	-0.018	19.112	0.315	0.315	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.046	0.004	15.946	0.639	0.639	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.737	-0.799	17.785	-16.765	-16.765	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.109	-0.074	18.895	1.469	1.469	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.019	0.030	19.823	0.743	0.743	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.012	-0.003	18.793	-0.386	-0.386	0.000	0.000	0.000	0.000
143	A	146	TYR	0	0.004	-0.002	12.189	0.070	0.070	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.033	-0.025	15.885	-0.354	-0.354	0.000	0.000	0.000	0.000
145	A	148	PHE	0	0.033	0.014	10.012	-0.218	-0.218	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.034	-0.040	15.684	1.337	1.337	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.010	0.011	16.311	-0.476	-0.476	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.029	-0.016	17.086	0.802	0.802	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.032	-0.043	17.906	-0.665	-0.665	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.008	0.007	16.430	0.007	0.007	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.095	-0.067	12.832	-1.243	-1.243	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.907	0.960	11.852	23.371	23.371	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.892	-0.949	11.977	-21.678	-21.678	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.006	-0.013	7.079	-0.154	-0.154	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.037	-0.032	7.385	-3.622	-3.622	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.021	-0.001	7.507	-3.577	-3.577	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.031	-0.020	7.690	-1.539	-1.539	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.801	-0.884	1.670	-114.942	-119.510	14.366	-5.842	-3.957	-0.079
159	A	162	LEU	0	-0.017	-0.001	3.912	-8.314	-8.072	0.000	-0.079	-0.163	0.000
160	A	163	LYS	1	0.764	0.869	6.294	25.454	25.454	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.828	-0.899	1.803	-100.579	-103.001	9.671	-4.002	-3.246	-0.057
162	A	165	ILE	0	0.003	0.017	1.913	4.785	4.694	4.568	-1.466	-3.011	-0.006
163	A	166	LEU	0	0.005	-0.015	4.283	6.912	7.029	-0.001	-0.049	-0.067	0.000
164	A	167	SER	0	-0.027	-0.029	7.520	3.157	3.157	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.009	0.012	9.536	3.232	3.232	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.019	-0.023	11.396	2.491	2.491	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.760	0.878	12.587	25.283	25.283	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.009	-0.003	14.596	1.050	1.050	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.803	0.900	15.449	13.601	13.601	0.000	0.000	0.000	0.000
170	A	173	TYR	0	0.018	-0.012	9.168	1.577	1.577	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.046	-0.012	15.222	1.005	1.005	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.742	-0.849	14.697	-21.925	-21.925	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.054	-0.025	18.261	0.910	0.910	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.712	-0.864	20.911	-12.722	-12.722	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.064	0.027	21.834	0.082	0.082	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.009	-0.017	23.236	0.276	0.276	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.862	-0.916	25.758	-10.593	-10.593	0.000	0.000	0.000	0.000
178	A	181	HIS	1	0.783	0.877	21.963	14.017	14.017	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.741	-0.814	24.864	-12.477	-12.477	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.854	0.907	27.404	11.126	11.126	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.022	0.011	27.392	0.353	0.353	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.035	-0.048	24.935	0.285	0.285	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.023	0.025	28.269	0.308	0.308	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.039	0.023	31.601	0.422	0.422	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.059	-0.034	27.528	0.260	0.260	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.049	-0.046	28.793	0.089	0.089	0.000	0.000	0.000	0.000
187	A	190	HIS	0	0.013	0.008	27.036	0.612	0.612	0.000	0.000	0.000	0.000
188	A	191	PHE	0	0.037	0.020	32.193	0.211	0.211	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.000	-0.002	33.919	0.236	0.236	0.000	0.000	0.000	0.000
190	A	193	HIS	1	0.866	0.935	30.773	10.194	10.194	0.000	0.000	0.000	0.000
191	A	194	LEU	0	0.023	0.038	35.463	0.158	0.158	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.021	-0.003	38.122	0.236	0.236	0.000	0.000	0.000	0.000
193	A	196	ALA	0	-0.003	0.003	38.006	0.198	0.198	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.033	-0.041	38.036	0.110	0.110	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.047	0.026	40.638	0.157	0.157	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.044	-0.013	43.296	0.210	0.210	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.008	-0.013	41.942	0.237	0.237	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.949	-0.967	44.628	-7.074	-7.074	0.000	0.000	0.000	0.000
199	A	202	GLN	0	-0.004	-0.003	46.341	0.201	0.201	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.027	-0.018	48.097	0.171	0.171	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.003	0.004	48.199	0.144	0.144	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.820	-0.912	50.162	-6.192	-6.192	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.064	-0.030	52.471	0.197	0.197	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.003	-0.006	52.981	0.148	0.148	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.080	-0.039	52.967	0.201	0.201	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.034	-0.005	56.397	0.111	0.111	0.000	0.000	0.000	0.000
207	A	210	HIS	1	0.805	0.903	57.319	5.630	5.630	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.736	-0.841	57.186	-5.487	-5.487	0.000	0.000	0.000	0.000
209	A	212	MET	0	-0.004	-0.013	56.911	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.059	-0.036	52.307	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.064	-0.045	51.933	-0.223	-0.223	0.000	0.000	0.000	0.000
212	A	215	HIS	0	-0.027	-0.012	51.993	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.006	-0.013	53.786	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.055	0.055	48.893	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.017	0.006	49.283	-0.116	-0.116	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.005	-0.013	45.553	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.032	0.014	44.352	-0.147	-0.147	0.000	0.000	0.000	0.000
218	A	221	PHE	0	0.053	0.027	44.183	-0.128	-0.128	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.921	0.968	43.062	6.724	6.724	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.939	-0.973	39.449	-8.275	-8.275	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.100	-0.049	39.196	-0.200	-0.200	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.026	-0.007	40.706	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.922	0.966	33.316	8.995	8.995	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.041	-0.025	33.893	-0.180	-0.180	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.017	0.018	34.832	-0.280	-0.280	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.965	-0.964	36.324	-8.435	-8.435	0.000	0.000	0.000	0.000
227	A	230	SER	0	-0.084	-0.046	31.100	-0.294	-0.294	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.805	-0.912	29.031	-10.184	-10.184	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.076	0.037	31.707	-0.201	-0.201	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.013	0.003	31.608	0.079	0.079	0.000	0.000	0.000	0.000
231	A	234	MET	0	-0.049	-0.033	25.119	-0.143	-0.143	0.000	0.000	0.000	0.000
232	A	235	TRP	0	0.005	-0.004	29.119	-0.149	-0.149	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.015	0.016	31.746	0.060	0.060	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.063	-0.052	28.716	0.011	0.011	0.000	0.000	0.000	0.000
235	A	238	ILE	0	0.000	0.009	26.910	-0.243	-0.243	0.000	0.000	0.000	0.000
236	A	239	LEU	0	0.021	0.000	29.445	0.009	0.009	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.060	-0.035	32.866	0.179	0.179	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.040	-0.012	27.934	-0.196	-0.196	0.000	0.000	0.000	0.000
239	A	242	ASN	0	-0.013	-0.027	28.985	-0.271	-0.271	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.037	0.033	31.188	0.197	0.197	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.009	-0.007	33.478	0.199	0.199	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.063	0.041	32.554	0.206	0.206	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.002	-0.007	33.386	0.161	0.161	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.028	-0.013	35.903	0.234	0.234	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.849	-0.900	37.386	-8.150	-8.150	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.761	0.845	35.484	8.661	8.661	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.012	0.012	38.925	0.195	0.195	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.798	-0.897	41.660	-6.745	-6.745	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.855	-0.877	41.396	-7.472	-7.472	0.000	0.000	0.000	0.000
250	A	253	PHE	0	0.007	-0.011	42.074	0.136	0.136	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.847	0.909	44.013	6.920	6.920	0.000	0.000	0.000	0.000
252	A	255	LYS	1	0.955	0.979	45.258	7.168	7.168	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.826	0.890	43.036	7.532	7.532	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.007	0.002	47.050	0.100	0.100	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.914	-0.957	49.749	-6.133	-6.133	0.000	0.000	0.000	0.000
256	A	259	HIS	0	-0.008	0.001	50.875	0.133	0.133	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.002	-0.006	50.211	0.109	0.109	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.005	-0.002	53.153	0.121	0.121	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.850	-0.918	55.649	-5.533	-5.533	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.011	-0.013	54.035	0.101	0.101	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.047	-0.018	55.368	0.086	0.086	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.785	0.878	57.078	5.724	5.724	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.043	-0.013	61.004	0.098	0.098	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.954	-0.970	62.356	-4.844	-4.844	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.822	-0.902	59.432	-5.430	-5.430	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.953	-0.996	58.808	-5.390	-5.390	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.032	-0.006	58.327	-0.075	-0.075	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.007	-0.007	55.899	-0.126	-0.126	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.008	-0.007	54.243	-0.178	-0.178	0.000	0.000	0.000	0.000
270	A	273	TRP	0	-0.033	-0.011	53.537	-0.147	-0.147	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.917	-0.958	51.799	-6.355	-6.355	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.046	-0.016	47.667	-0.222	-0.222	0.000	0.000	0.000	0.000
273	A	276	PHE	0	0.015	-0.003	48.550	-0.228	-0.228	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.835	-0.868	48.439	-6.595	-6.595	0.000	0.000	0.000	0.000
275	A	278	ASN	0	0.065	0.022	45.154	-0.282	-0.282	0.000	0.000	0.000	0.000
276	A	279	GLY	0	0.014	0.014	44.508	-0.214	-0.214	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.781	0.851	43.550	6.395	6.395	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.871	0.922	43.682	6.965	6.965	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.889	0.931	40.511	7.327	7.327	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.970	0.983	37.390	8.021	8.021	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.823	0.910	38.860	7.793	7.793	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.791	-0.876	39.644	-7.699	-7.699	0.000	0.000	0.000	0.000
283	A	286	MET	0	0.005	0.010	35.256	-0.118	-0.118	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.756	-0.884	34.486	-9.069	-9.069	0.000	0.000	0.000	0.000
285	A	288	ILE	0	0.009	0.014	34.344	-0.295	-0.295	0.000	0.000	0.000	0.000
286	A	289	HIS	0	-0.099	-0.050	34.624	-0.049	-0.049	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.904	0.944	32.111	9.274	9.274	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.840	0.928	29.778	9.662	9.662	0.000	0.000	0.000	0.000
289	A	292	GLY	0	-0.006	-0.011	28.847	0.342	0.342	0.000	0.000	0.000	0.000
290	A	293	GLY	0	-0.009	0.015	25.593	-0.273	-0.273	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.056	-0.042	25.056	0.622	0.622	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.746	-0.827	24.320	-12.501	-12.501	0.000	0.000	0.000	0.000
293	A	296	SER	0	0.040	0.000	24.004	-0.529	-0.529	0.000	0.000	0.000	0.000
294	A	297	ALA	0	-0.008	0.014	21.548	0.442	0.442	0.000	0.000	0.000	0.000
295	A	298	PHE	0	0.016	-0.005	23.574	-0.213	-0.213	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)