FMO DATABASE

FMODB ID: YVQY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3952839.790891
FMO2-HF: Nuclear repulsion	3838511.128949
FMO2-HF: Total energy	-114328.661942
FMO2-MP2: Total energy	-114664.087878

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.
-250.871	-240.649	18.645	-11.561	-17.299	-0.112

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 : 0.897 / q_NPA : 0.952

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	-0.020	0.005	2.399	-2.247	0.061	1.494	-1.274	-2.528	0.007
4	A	7	TYR	0	-0.036	-0.037	5.047	3.804	3.839	-0.001	-0.002	-0.031	0.000
5	A	8	ILE	0	-0.005	0.004	8.694	0.186	0.186	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.004	-0.005	11.616	1.381	1.381	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.004	0.008	14.945	1.073	1.073	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.018	-0.011	15.145	-0.565	-0.565	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.014	0.006	18.129	0.580	0.580	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.024	0.031	19.324	-0.649	-0.649	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.027	0.019	17.059	-0.596	-0.596	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.060	0.018	15.292	-0.978	-0.978	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.012	0.011	14.486	-0.987	-0.987	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.022	-0.043	15.112	-0.484	-0.484	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.030	-0.010	12.291	-0.513	-0.513	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.024	0.021	10.778	-2.002	-2.002	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.008	-0.005	10.782	-1.250	-1.250	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.020	0.002	12.413	-0.514	-0.514	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.018	0.003	6.581	-0.656	-0.656	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.846	0.926	8.441	20.443	20.443	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.726	0.859	9.429	19.002	19.002	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.818	-0.897	9.813	-23.399	-23.399	0.000	0.000	0.000	0.000
23	A	26	HIS	1	0.830	0.929	5.643	41.174	41.174	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.003	-0.002	6.847	-0.674	-0.674	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.916	-0.957	4.657	-35.350	-35.202	-0.001	-0.009	-0.137	0.000
26	A	29	TYR	0	-0.032	-0.021	2.655	-17.608	-12.107	2.740	-2.412	-5.828	-0.028
27	A	30	GLU	-1	-0.775	-0.863	3.407	-21.330	-20.825	0.001	-0.089	-0.418	0.000
28	A	31	ILE	0	-0.038	-0.032	5.491	-2.215	-2.215	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.003	0.017	8.101	2.974	2.974	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.012	-0.003	10.308	-0.619	-0.619	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.034	-0.023	13.372	1.059	1.059	0.000	0.000	0.000	0.000
32	A	35	ASN	0	0.047	0.017	16.287	0.489	0.489	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.956	0.991	19.786	11.668	11.668	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.029	-0.011	22.901	0.597	0.597	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.776	-0.885	23.765	-11.802	-11.802	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.022	0.022	24.283	-0.270	-0.270	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.011	-0.002	22.695	-0.321	-0.321	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.851	0.907	19.124	12.481	12.481	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.012	-0.028	19.796	-0.580	-0.580	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.015	0.015	22.134	0.043	0.043	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.044	-0.030	16.996	-0.212	-0.212	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.033	0.012	16.518	-0.770	-0.770	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.922	-0.937	17.871	-11.791	-11.791	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.862	0.928	19.753	13.628	13.628	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.003	0.001	15.792	-0.166	-0.166	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.081	-0.037	13.946	-0.993	-0.993	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.034	-0.020	11.798	-1.347	-1.347	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.791	-0.903	9.259	-22.602	-22.602	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.853	0.913	9.250	21.911	21.911	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.019	-0.006	13.335	-0.862	-0.862	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.020	-0.020	15.734	0.858	0.858	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.022	-0.024	18.120	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.837	-0.921	19.411	-12.708	-12.708	0.000	0.000	0.000	0.000
54	A	57	PHE	0	0.005	0.015	15.053	-0.780	-0.780	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.884	0.924	15.983	11.976	11.976	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.911	-0.913	16.126	-15.347	-15.347	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.007	-0.022	11.477	-0.448	-0.448	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.007	0.015	11.134	-1.527	-1.527	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.035	0.011	11.167	-1.573	-1.573	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.054	-0.016	8.709	-0.690	-0.690	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.010	-0.003	6.507	-2.208	-2.208	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.806	-0.896	2.835	-42.357	-39.969	0.383	-1.273	-1.498	-0.010
63	A	66	VAL	0	-0.008	-0.023	3.694	-2.788	-2.434	0.004	-0.047	-0.311	0.000
64	A	67	ILE	0	-0.032	-0.006	6.324	1.990	1.990	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.015	0.013	8.432	0.851	0.851	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.020	-0.034	11.621	1.505	1.505	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.011	-0.003	15.247	0.476	0.476	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.005	-0.003	17.169	0.852	0.852	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.031	0.001	20.349	-0.086	-0.086	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.081	0.046	23.030	-0.301	-0.301	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.978	0.983	24.086	10.287	10.287	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.018	-0.004	21.999	0.451	0.451	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.003	-0.004	19.013	-0.586	-0.586	0.000	0.000	0.000	0.000
74	A	77	MET	0	-0.011	-0.005	20.486	-0.372	-0.372	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.048	-0.010	23.059	0.083	0.083	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.051	0.023	18.134	0.109	0.109	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.006	0.014	16.950	-0.331	-0.331	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.945	0.975	19.502	11.194	11.194	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.897	-0.960	20.228	-13.693	-13.693	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.011	-0.011	14.305	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.016	0.008	17.760	-0.599	-0.599	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.926	-0.945	20.186	-12.604	-12.604	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.069	-0.012	16.927	0.131	0.131	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.923	-0.947	16.320	-16.849	-16.849	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.047	-0.032	12.192	-0.571	-0.571	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.882	0.941	5.169	32.984	32.984	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.822	-0.916	10.763	-22.400	-22.400	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.026	-0.006	8.681	-0.447	-0.447	0.000	0.000	0.000	0.000
89	A	92	VAL	0	0.023	0.035	7.894	-3.019	-3.019	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.003	0.009	4.465	2.938	3.013	-0.001	-0.001	-0.071	0.000
91	A	94	ILE	0	-0.003	0.004	8.464	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.018	0.008	10.496	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.717	-0.847	13.201	-17.079	-17.079	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.006	-0.005	15.083	-0.920	-0.920	0.000	0.000	0.000	0.000
95	A	98	GLY	0	-0.047	-0.020	17.556	0.770	0.770	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.022	-0.028	20.953	-0.495	-0.495	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.078	-0.023	23.489	0.163	0.163	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.746	0.836	18.525	15.515	15.515	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.762	0.854	22.699	10.904	10.904	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.776	-0.895	24.837	-10.879	-10.879	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.013	-0.013	20.038	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.019	0.018	19.371	-0.455	-0.455	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.747	-0.842	21.396	-11.248	-11.248	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.094	-0.047	22.948	0.181	0.181	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.006	0.001	18.209	0.059	0.059	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.812	-0.877	20.275	-14.416	-14.416	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.852	0.938	21.681	11.744	11.744	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.059	-0.045	21.692	0.628	0.628	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.043	0.019	16.013	0.016	0.016	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.018	-0.008	19.177	-0.686	-0.686	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.065	-0.017	20.739	0.481	0.481	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.777	0.870	16.738	16.576	16.576	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.062	-0.051	13.983	-0.508	-0.508	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.006	-0.006	12.446	-1.070	-1.070	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.041	-0.003	7.010	2.089	2.089	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.034	0.002	11.364	-1.002	-1.002	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.010	0.026	11.381	0.755	0.755	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.015	0.024	14.180	-0.355	-0.355	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.006	-0.014	13.317	-1.383	-1.383	0.000	0.000	0.000	0.000
120	A	123	HIS	0	0.030	0.033	15.727	0.784	0.784	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.029	0.010	15.654	0.226	0.226	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.013	0.009	17.693	0.683	0.683	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.009	-0.003	20.137	-0.584	-0.584	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.060	0.028	22.447	0.375	0.375	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.023	-0.024	23.810	0.568	0.568	0.000	0.000	0.000	0.000
126	A	129	HIS	0	0.049	0.023	27.045	0.243	0.243	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.871	0.930	29.633	9.787	9.787	0.000	0.000	0.000	0.000
128	A	131	SER	0	0.011	0.006	30.113	0.437	0.437	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.021	0.008	28.105	-0.176	-0.176	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.000	0.004	28.622	0.112	0.112	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.014	0.021	23.629	0.202	0.202	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.004	0.005	23.780	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.016	-0.032	18.386	-0.336	-0.336	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.808	-0.922	19.868	-13.590	-13.590	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.016	0.012	15.345	-0.420	-0.420	0.000	0.000	0.000	0.000
136	A	139	THR	0	-0.015	-0.032	17.645	-0.530	-0.530	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.080	-0.032	19.446	0.354	0.354	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.021	-0.005	16.197	0.575	0.575	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.742	-0.814	18.477	-15.876	-15.876	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.143	-0.097	19.358	1.282	1.282	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.012	0.028	19.702	0.859	0.859	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.007	-0.012	18.840	-0.439	-0.439	0.000	0.000	0.000	0.000
143	A	146	TYR	0	0.004	0.007	12.174	0.252	0.252	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.049	-0.041	16.099	-0.374	-0.374	0.000	0.000	0.000	0.000
145	A	148	PHE	0	0.050	0.031	10.203	-0.305	-0.305	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.031	-0.032	15.883	1.086	1.086	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.010	0.001	16.194	-0.352	-0.352	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.037	-0.027	16.516	1.009	1.009	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.002	-0.017	17.445	-0.725	-0.725	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.012	-0.003	15.985	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.082	-0.058	12.722	-1.565	-1.565	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.949	0.983	11.058	24.471	24.471	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.884	-0.956	11.900	-21.453	-21.453	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.009	-0.006	6.970	0.464	0.464	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.035	-0.031	7.488	-3.305	-3.305	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.035	0.017	7.585	-3.531	-3.531	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.014	-0.009	8.135	-1.538	-1.538	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.800	-0.894	1.751	-112.176	-114.638	11.735	-5.319	-3.953	-0.075
159	A	162	LEU	0	-0.007	0.007	4.191	-6.605	-6.472	-0.001	-0.029	-0.102	0.000
160	A	163	LYS	1	0.802	0.896	6.350	25.138	25.138	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.881	-0.927	3.437	-62.970	-62.318	0.010	-0.323	-0.339	-0.002
162	A	165	ILE	0	0.029	0.023	2.071	3.046	3.591	2.283	-0.778	-2.050	-0.004
163	A	166	LEU	0	-0.035	-0.032	4.896	5.597	5.637	-0.001	-0.005	-0.033	0.000
164	A	167	SER	0	-0.007	-0.022	8.061	2.828	2.828	0.000	0.000	0.000	0.000
165	A	168	GLY	0	-0.024	0.001	9.994	2.987	2.987	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.035	-0.028	11.755	2.342	2.342	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.825	0.925	13.350	23.572	23.572	0.000	0.000	0.000	0.000
168	A	171	SER	0	0.002	0.008	14.837	1.019	1.019	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.856	0.932	16.408	13.518	13.518	0.000	0.000	0.000	0.000
170	A	173	TYR	0	0.008	-0.026	9.870	1.614	1.614	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.030	-0.010	15.874	0.874	0.874	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.837	-0.911	15.509	-20.828	-20.828	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.042	-0.027	18.651	0.909	0.909	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.725	-0.867	20.972	-12.895	-12.895	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.051	0.018	21.886	0.167	0.167	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.004	-0.019	23.353	0.322	0.322	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.851	-0.913	26.128	-10.392	-10.392	0.000	0.000	0.000	0.000
178	A	181	HIS	1	0.789	0.886	22.436	13.804	13.804	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.750	-0.826	25.241	-12.349	-12.349	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.886	0.935	27.605	10.929	10.929	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.020	0.006	27.559	0.352	0.352	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.059	-0.059	25.072	0.215	0.215	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.021	0.014	28.356	0.300	0.300	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.028	0.015	31.638	0.468	0.468	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.058	-0.030	28.027	0.281	0.281	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.036	-0.046	28.898	0.065	0.065	0.000	0.000	0.000	0.000
187	A	190	HIS	0	0.031	0.017	27.048	0.626	0.626	0.000	0.000	0.000	0.000
188	A	191	PHE	0	0.043	0.026	32.237	0.201	0.201	0.000	0.000	0.000	0.000
189	A	192	PRO	0	-0.005	-0.002	33.992	0.218	0.218	0.000	0.000	0.000	0.000
190	A	193	HIS	1	0.865	0.935	30.954	10.120	10.120	0.000	0.000	0.000	0.000
191	A	194	LEU	0	0.027	0.032	35.578	0.147	0.147	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.031	-0.013	38.118	0.234	0.234	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.000	0.010	38.196	0.193	0.193	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.019	-0.035	38.202	0.112	0.112	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.030	0.025	40.842	0.152	0.152	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.023	-0.004	43.524	0.196	0.196	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.013	-0.013	42.190	0.236	0.236	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.941	-0.959	44.925	-7.017	-7.017	0.000	0.000	0.000	0.000
199	A	202	GLN	0	-0.007	-0.005	46.604	0.157	0.157	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.021	-0.020	48.682	0.167	0.167	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.011	0.012	48.304	0.137	0.137	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.858	-0.940	50.315	-6.210	-6.210	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.078	-0.038	52.650	0.201	0.201	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.012	-0.008	53.303	0.144	0.144	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.064	-0.017	53.199	0.210	0.210	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.030	-0.006	56.979	0.109	0.109	0.000	0.000	0.000	0.000
207	A	210	HIS	1	0.819	0.910	57.764	5.616	5.616	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.737	-0.848	57.516	-5.436	-5.436	0.000	0.000	0.000	0.000
209	A	212	MET	0	-0.035	-0.020	57.274	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.078	-0.040	52.610	-0.062	-0.062	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.034	-0.033	52.093	-0.204	-0.204	0.000	0.000	0.000	0.000
212	A	215	HIS	0	-0.026	-0.016	52.406	-0.148	-0.148	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.004	-0.008	54.235	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.025	0.049	49.415	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.036	0.005	49.653	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.011	-0.012	45.880	-0.126	-0.126	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.047	0.018	44.846	-0.137	-0.137	0.000	0.000	0.000	0.000
218	A	221	PHE	0	0.049	0.016	44.623	-0.140	-0.140	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.947	0.969	43.326	6.647	6.647	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.943	-0.964	40.364	-8.059	-8.059	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.106	-0.056	39.635	-0.198	-0.198	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.011	-0.011	40.829	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.949	0.993	33.199	9.050	9.050	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.061	-0.036	33.891	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.008	0.011	35.282	-0.254	-0.254	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.981	-0.983	36.687	-8.323	-8.323	0.000	0.000	0.000	0.000
227	A	230	SER	0	-0.107	-0.050	31.628	-0.258	-0.258	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.842	-0.943	29.159	-10.057	-10.057	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.054	0.022	32.012	-0.220	-0.220	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.025	0.027	31.421	0.018	0.018	0.000	0.000	0.000	0.000
231	A	234	MET	0	-0.048	-0.027	25.128	-0.072	-0.072	0.000	0.000	0.000	0.000
232	A	235	TRP	0	0.036	0.005	29.309	-0.186	-0.186	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.005	0.021	31.794	0.121	0.121	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.035	-0.032	28.926	0.008	0.008	0.000	0.000	0.000	0.000
235	A	238	ILE	0	-0.032	-0.008	27.009	-0.129	-0.129	0.000	0.000	0.000	0.000
236	A	239	LEU	0	0.026	0.003	29.694	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.068	-0.033	32.784	0.197	0.197	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.051	-0.013	27.821	-0.310	-0.310	0.000	0.000	0.000	0.000
239	A	242	ASN	0	-0.021	-0.025	29.386	-0.133	-0.133	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.046	0.032	31.188	0.210	0.210	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.013	-0.010	33.253	0.217	0.217	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.042	0.031	32.491	0.197	0.197	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.002	-0.004	33.600	0.195	0.195	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.011	-0.007	36.147	0.241	0.241	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.856	-0.900	37.729	-8.039	-8.039	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.770	0.857	35.782	8.605	8.605	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.012	0.018	39.315	0.208	0.208	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.809	-0.900	42.015	-6.756	-6.756	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.870	-0.905	41.686	-7.444	-7.444	0.000	0.000	0.000	0.000
250	A	253	PHE	0	0.000	-0.022	42.421	0.138	0.138	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.853	0.904	44.334	6.926	6.926	0.000	0.000	0.000	0.000
252	A	255	LYS	1	0.985	1.007	45.141	7.199	7.199	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.821	0.895	43.096	7.506	7.506	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.023	-0.009	47.321	0.100	0.100	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.899	-0.949	50.044	-6.055	-6.055	0.000	0.000	0.000	0.000
256	A	259	HIS	0	-0.003	0.005	51.287	0.127	0.127	0.000	0.000	0.000	0.000
257	A	260	VAL	0	0.000	-0.001	50.689	0.116	0.116	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.001	-0.003	53.641	0.124	0.124	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.865	-0.920	55.937	-5.520	-5.520	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.007	-0.015	54.509	0.104	0.104	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.054	-0.026	55.741	0.085	0.085	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.806	0.900	57.700	5.671	5.671	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.049	-0.020	61.277	0.093	0.093	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.957	-0.970	62.505	-4.804	-4.804	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.857	-0.924	59.960	-5.353	-5.353	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.942	-0.988	59.459	-5.330	-5.330	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.016	-0.010	58.809	-0.078	-0.078	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.014	0.013	56.598	-0.121	-0.121	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.018	-0.016	54.864	-0.177	-0.177	0.000	0.000	0.000	0.000
270	A	273	TRP	0	-0.045	-0.013	54.090	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.890	-0.948	52.137	-6.233	-6.233	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.057	-0.016	48.025	-0.219	-0.219	0.000	0.000	0.000	0.000
273	A	276	PHE	0	0.014	-0.010	49.060	-0.217	-0.217	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.820	-0.863	48.967	-6.529	-6.529	0.000	0.000	0.000	0.000
275	A	278	ASN	0	0.029	-0.003	45.410	-0.245	-0.245	0.000	0.000	0.000	0.000
276	A	279	GLY	0	-0.001	0.002	44.731	-0.204	-0.204	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.788	0.863	43.893	6.338	6.338	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.894	0.931	44.224	6.904	6.904	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.893	0.941	41.080	7.262	7.262	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.976	0.992	37.614	7.936	7.936	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.893	0.954	39.221	7.601	7.601	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.776	-0.873	39.785	-7.665	-7.665	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.015	0.001	35.352	-0.132	-0.132	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.873	-0.961	35.038	-9.117	-9.117	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.011	-0.005	34.533	-0.274	-0.274	0.000	0.000	0.000	0.000
286	A	289	HIS	0	-0.033	-0.010	34.857	-0.049	-0.049	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.905	0.958	32.709	9.089	9.089	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.844	0.937	30.366	9.495	9.495	0.000	0.000	0.000	0.000
289	A	292	GLY	0	0.007	-0.011	29.588	0.268	0.268	0.000	0.000	0.000	0.000
290	A	293	GLY	0	-0.014	0.019	26.456	-0.295	-0.295	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.039	-0.034	25.652	0.559	0.559	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.736	-0.816	24.706	-12.458	-12.458	0.000	0.000	0.000	0.000
293	A	296	SER	0	0.032	-0.013	24.160	-0.624	-0.624	0.000	0.000	0.000	0.000
294	A	297	ALA	0	-0.012	0.003	22.077	0.465	0.465	0.000	0.000	0.000	0.000
295	A	298	PHE	0	0.050	0.021	24.095	-0.219	-0.219	0.000	0.000	0.000	0.000

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