FMO DATABASE

FMODB ID: K23R3

Calculation Name: 2JJM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JJM

Chain ID: A

ChEMBL ID:

UniProt ID: Q81ST7

Base Structure: X-ray

Registration Date: 2023-09-26

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6192626.460709
FMO2-HF: Nuclear repulsion	6046146.038199
FMO2-HF: Total energy	-146480.42251
FMO2-MP2: Total energy	-146908.858251

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.
-188.992	-183.48	7.924	-6.062	-7.375	-0.038

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 : 0.935 / q_NPA : 0.977

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	4	LYS	1	0.836	0.922	3.852	30.813	32.820	-0.021	-1.053	-0.932	0.001
4	A	5	ILE	0	0.025	0.021	6.339	1.383	1.383	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.038	0.018	9.214	1.220	1.220	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.005	0.008	11.315	0.351	0.351	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.007	-0.002	14.899	0.484	0.484	0.000	0.000	0.000	0.000
8	A	9	CYS	0	-0.031	-0.021	18.564	0.074	0.074	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.029	0.005	21.282	0.150	0.150	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.019	0.005	21.877	0.176	0.176	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.005	0.006	23.253	0.284	0.284	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.026	0.015	25.169	0.246	0.246	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.003	0.004	27.142	0.058	0.058	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.057	0.010	25.926	-0.116	-0.116	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.054	0.012	22.588	-0.276	-0.276	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.021	0.034	20.980	-0.609	-0.609	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.018	0.037	20.540	-0.580	-0.580	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.031	0.009	18.147	-0.477	-0.477	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.044	0.028	16.918	-0.762	-0.762	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.053	-0.068	15.673	-0.842	-0.842	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.862	-0.932	15.719	-15.081	-15.081	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.027	-0.009	11.804	-0.596	-0.596	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.025	0.005	11.402	-1.440	-1.440	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.890	0.952	10.940	13.802	13.802	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.044	-0.034	11.394	-1.190	-1.190	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.013	0.004	6.960	-1.174	-1.174	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.009	0.012	6.485	-2.767	-2.767	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.963	-0.985	7.134	-17.989	-17.989	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.769	0.870	6.238	24.201	24.201	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.027	-0.011	3.910	-2.546	-2.360	0.000	-0.037	-0.149	0.000
31	A	32	HIS	0	-0.079	-0.029	2.618	-14.104	-9.830	1.692	-2.809	-3.158	-0.031
32	A	33	GLU	-1	-0.863	-0.921	3.638	-21.071	-20.934	0.005	0.013	-0.155	0.000
33	A	34	ILE	0	-0.010	0.000	6.349	-0.278	-0.278	0.000	0.000	0.000	0.000
34	A	35	HIS	0	0.041	0.028	9.462	2.691	2.691	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.023	-0.004	12.725	0.161	0.161	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.013	0.014	15.816	0.653	0.653	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.030	-0.034	18.621	0.394	0.394	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.015	0.002	21.722	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.014	0.002	24.574	0.317	0.317	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.026	-0.020	23.691	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.023	0.017	19.486	0.178	0.178	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.011	0.016	18.888	0.456	0.456	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.823	0.897	19.860	10.512	10.512	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.048	0.027	19.503	0.330	0.330	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.025	-0.017	20.886	-0.329	-0.329	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.931	0.975	16.556	14.190	14.190	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.018	0.007	16.799	0.061	0.061	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.008	-0.010	11.724	0.455	0.455	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.003	-0.015	11.604	0.106	0.106	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.022	-0.005	6.475	1.895	1.895	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.012	0.017	9.074	-1.176	-1.176	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.028	0.002	10.437	1.689	1.689	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.011	-0.025	14.340	-0.186	-0.186	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.073	-0.046	14.788	1.266	1.266	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.923	-0.978	19.510	-10.842	-10.842	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.047	-0.024	22.968	0.075	0.075	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.035	0.034	25.495	0.264	0.264	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.000	-0.010	28.746	0.010	0.010	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.005	-0.007	31.935	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.044	-0.039	35.553	0.114	0.114	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.073	0.041	35.890	0.136	0.136	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.062	0.010	40.144	0.052	0.052	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.075	-0.028	42.805	0.153	0.153	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.050	-0.015	36.524	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.012	0.007	41.686	0.106	0.106	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.028	0.020	37.791	0.106	0.106	0.000	0.000	0.000	0.000
67	A	68	PRO	0	-0.025	-0.007	34.899	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.023	0.011	33.225	-0.152	-0.152	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.017	0.009	25.426	-0.304	-0.304	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.840	-0.927	28.560	-10.186	-10.186	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.029	-0.005	27.771	-0.389	-0.389	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.015	0.002	28.089	-0.316	-0.316	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.001	-0.005	22.183	-0.351	-0.351	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.010	0.001	23.453	-0.575	-0.575	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.026	-0.017	23.559	-0.613	-0.613	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.936	0.981	21.059	12.380	12.380	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.014	0.010	19.330	-0.548	-0.548	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.031	0.017	18.751	-0.835	-0.835	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.894	-0.947	19.633	-13.516	-13.516	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.020	-0.030	15.075	-0.431	-0.431	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.007	0.007	15.033	-1.032	-1.032	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.030	-0.020	14.662	-0.623	-0.623	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.792	0.917	16.441	14.893	14.893	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.867	-0.948	11.829	-18.731	-18.731	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.109	-0.054	10.919	-2.605	-2.605	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.004	0.009	10.184	-2.178	-2.178	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.836	-0.908	6.765	-39.880	-39.880	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.002	-0.014	8.297	1.657	1.657	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.011	-0.001	11.517	0.436	0.436	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.024	-0.005	13.082	-0.503	-0.503	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.001	-0.026	15.014	0.678	0.678	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.063	0.019	15.982	0.822	0.822	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.013	0.060	20.696	0.356	0.356	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.022	-0.009	23.823	-0.253	-0.253	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.012	0.039	25.820	-0.136	-0.136	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.042	-0.014	26.726	0.048	0.048	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.022	-0.030	22.012	-0.343	-0.343	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.085	0.069	22.737	-0.473	-0.473	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.011	0.005	23.908	-0.275	-0.275	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.104	-0.038	24.026	0.070	0.070	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.086	0.026	19.957	-0.185	-0.185	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.017	0.013	21.667	-0.148	-0.148	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.000	-0.009	23.680	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.026	0.015	20.926	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.924	0.991	18.042	16.095	16.095	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.038	-0.025	20.793	-0.609	-0.609	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.058	-0.028	23.975	0.344	0.344	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.069	-0.015	17.292	0.115	0.115	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.016	-0.019	19.897	-0.737	-0.737	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.949	-0.991	19.577	-14.401	-14.401	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.862	0.943	14.273	19.092	19.092	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.035	0.001	13.354	-0.881	-0.881	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.920	0.975	12.169	22.039	22.039	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.002	-0.011	14.354	-0.468	-0.468	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.001	0.003	13.374	0.169	0.169	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.007	-0.022	16.632	0.114	0.114	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.038	0.002	18.331	-0.363	-0.363	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.025	-0.016	20.472	0.400	0.400	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.043	-0.050	20.952	0.190	0.190	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.083	0.039	25.935	0.224	0.224	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.014	0.016	29.551	0.223	0.223	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.808	-0.930	26.576	-10.823	-10.823	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.033	0.017	28.063	0.140	0.140	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.060	-0.081	31.470	0.308	0.308	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.065	-0.022	34.057	0.238	0.238	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.024	-0.008	31.094	0.185	0.185	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.037	0.026	33.705	0.136	0.136	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.062	-0.023	34.838	0.207	0.207	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.831	-0.919	37.775	-7.616	-7.616	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.000	-0.007	38.206	-0.204	-0.204	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.109	-0.050	39.401	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.016	-0.009	34.125	-0.187	-0.187	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.016	0.003	34.279	-0.336	-0.336	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.037	-0.005	34.020	-0.314	-0.314	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.004	0.012	31.673	-0.286	-0.286	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.042	0.021	29.326	-0.426	-0.426	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.855	0.953	29.152	8.832	8.832	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.014	0.002	28.369	-0.392	-0.392	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.017	0.002	26.590	-0.404	-0.404	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.015	0.014	24.820	-0.625	-0.625	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.904	-0.981	24.355	-10.992	-10.992	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.056	-0.019	24.353	-0.666	-0.666	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.053	0.001	20.322	-0.543	-0.543	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.867	-0.935	16.592	-17.533	-17.533	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.006	-0.004	15.156	0.118	0.118	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.017	0.011	18.302	0.120	0.120	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.005	0.003	17.757	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.037	0.023	21.101	0.352	0.352	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.009	0.007	22.290	-0.316	-0.316	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.003	-0.003	24.059	0.111	0.111	0.000	0.000	0.000	0.000
151	A	152	HIS	0	0.032	0.008	26.845	-0.272	-0.272	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.023	-0.010	29.049	0.264	0.264	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.007	0.012	26.375	0.190	0.190	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.011	-0.006	25.068	0.174	0.174	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.039	-0.026	29.151	0.282	0.282	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.891	-0.939	32.570	-8.461	-8.461	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.057	-0.032	28.756	0.071	0.071	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.023	-0.023	28.693	0.341	0.341	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.985	-0.970	33.146	-7.925	-7.925	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.021	-0.018	35.285	0.228	0.228	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.034	-0.013	31.293	0.112	0.112	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.869	0.946	33.958	8.224	8.224	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.002	-0.003	28.992	0.077	0.077	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.013	0.006	30.252	0.117	0.117	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.843	0.925	20.959	14.222	14.222	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.906	-0.936	23.481	-12.321	-12.321	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.065	-0.039	23.233	-0.496	-0.496	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.023	0.013	17.242	0.163	0.163	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.021	-0.009	22.042	0.253	0.253	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.049	-0.016	16.940	-0.450	-0.450	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.030	0.000	20.299	0.172	0.172	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.026	-0.018	20.094	-0.196	-0.196	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.024	0.007	15.632	0.130	0.130	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.032	0.009	20.614	0.227	0.227	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.844	-0.926	18.990	-13.845	-13.845	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.821	-0.940	20.563	-11.897	-11.897	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.860	0.941	19.946	12.069	12.069	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.079	-0.036	22.253	0.299	0.299	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.040	-0.015	24.581	0.399	0.399	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.009	0.000	25.925	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.918	0.951	28.951	8.617	8.617	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.806	0.919	29.862	9.183	9.183	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.827	-0.921	33.726	-7.481	-7.481	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.010	0.018	34.906	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.050	-0.006	38.500	0.188	0.188	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.049	-0.037	40.628	0.146	0.146	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.038	0.029	37.563	0.110	0.110	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.982	0.997	41.451	6.777	6.777	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.990	0.994	43.906	6.159	6.159	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.985	-0.978	41.780	-6.715	-6.715	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.036	-0.019	39.796	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.050	-0.019	45.389	0.073	0.073	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.068	-0.036	45.131	0.112	0.112	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.022	-0.017	48.033	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.946	-0.994	49.043	-5.924	-5.924	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.076	-0.038	50.472	0.117	0.117	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.830	-0.898	48.214	-6.263	-6.263	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.867	0.962	45.858	6.314	6.314	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.007	-0.009	41.370	0.092	0.092	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.015	0.014	42.187	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	202	ILE	0	0.006	0.027	36.378	0.072	0.072	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.028	-0.011	38.244	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.052	0.027	33.079	0.066	0.066	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.051	-0.026	35.273	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.011	-0.020	34.110	0.194	0.194	0.000	0.000	0.000	0.000
206	A	207	PHE	0	0.067	0.029	36.820	0.105	0.105	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.977	0.995	36.857	7.988	7.988	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.983	0.973	40.698	6.491	6.491	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.018	0.011	38.268	0.053	0.053	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.889	0.943	33.839	8.456	8.456	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.885	0.962	39.814	6.734	6.734	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.057	0.031	41.378	0.054	0.054	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.051	0.010	43.770	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.862	-0.937	45.355	-6.369	-6.369	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.004	0.003	41.884	0.043	0.043	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.001	0.008	45.097	0.054	0.054	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.012	-0.011	48.150	0.144	0.144	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.030	0.008	47.066	0.108	0.108	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.003	-0.026	47.263	0.062	0.062	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.015	-0.004	49.151	0.085	0.085	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.870	0.944	52.336	5.798	5.798	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.008	0.032	47.831	0.059	0.059	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.033	-0.003	51.249	0.018	0.018	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.091	-0.039	52.790	0.101	0.101	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.949	-0.974	54.604	-5.355	-5.355	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.051	-0.031	49.825	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.955	-0.967	52.629	-5.769	-5.769	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.056	0.011	47.335	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.817	0.904	46.760	5.988	5.988	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.007	0.007	43.070	-0.118	-0.118	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.002	-0.012	39.736	0.053	0.053	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.017	-0.007	40.949	-0.152	-0.152	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.042	0.025	35.204	0.043	0.043	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.007	-0.033	36.896	-0.117	-0.117	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.923	-0.982	37.769	-6.928	-6.928	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.034	-0.014	38.566	-0.243	-0.243	0.000	0.000	0.000	0.000
237	A	238	PRO	0	-0.025	-0.026	40.436	0.147	0.147	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.924	-0.967	43.503	-6.317	-6.317	0.000	0.000	0.000	0.000
239	A	240	PHE	0	0.038	0.029	43.210	0.107	0.107	0.000	0.000	0.000	0.000
240	A	241	CYS	0	0.029	0.004	45.540	0.076	0.076	0.000	0.000	0.000	0.000
241	A	242	THR	0	0.028	0.018	48.758	0.135	0.135	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.016	0.021	45.197	0.104	0.104	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.000	0.006	48.479	0.078	0.078	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.035	-0.039	50.050	0.165	0.165	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.009	-0.007	50.144	0.093	0.093	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.016	0.007	48.956	0.077	0.077	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.910	0.968	52.215	5.565	5.565	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.098	-0.033	55.225	0.065	0.065	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.027	-0.007	53.210	0.047	0.047	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.088	-0.041	56.626	0.019	0.019	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.056	0.039	51.808	0.012	0.012	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.943	-0.968	52.490	-5.677	-5.677	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.820	-0.871	52.155	-5.596	-5.596	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.849	0.905	50.893	5.604	5.604	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.046	0.019	46.443	-0.121	-0.121	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.049	-0.015	44.473	0.041	0.041	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.024	0.000	43.673	-0.154	-0.154	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.008	0.000	38.974	0.047	0.047	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.009	0.019	40.118	-0.087	-0.087	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.904	0.957	33.146	8.345	8.345	0.000	0.000	0.000	0.000
261	A	262	GLN	0	0.004	0.008	34.553	-0.102	-0.102	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.808	-0.899	28.471	-9.800	-9.800	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.017	-0.008	28.349	-0.255	-0.255	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.026	0.002	30.026	0.235	0.235	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.030	0.019	28.409	0.143	0.143	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.891	-0.962	30.504	-8.395	-8.395	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.004	-0.001	33.593	0.180	0.180	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.010	-0.007	30.981	0.165	0.165	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.034	0.016	33.188	0.110	0.110	0.000	0.000	0.000	0.000
270	A	271	MET	0	-0.115	-0.031	34.776	0.134	0.134	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.011	-0.023	37.280	0.242	0.242	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.845	-0.904	38.902	-7.039	-7.039	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.006	-0.007	39.827	-0.062	-0.062	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.022	0.007	34.937	-0.053	-0.053	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.004	0.006	38.226	0.053	0.053	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.004	-0.012	33.904	-0.089	-0.089	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.028	0.009	38.286	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.026	0.037	36.906	0.133	0.133	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.924	-0.970	39.760	-7.039	-7.039	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.917	0.920	36.741	8.071	8.071	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.954	-0.989	31.343	-9.223	-9.223	0.000	0.000	0.000	0.000
282	A	283	SER	0	0.012	-0.010	29.125	0.043	0.043	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.004	-0.042	24.383	-0.262	-0.262	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.133	0.148	28.134	0.053	0.053	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.010	-0.026	23.938	0.259	0.259	0.000	0.000	0.000	0.000
286	A	287	VAL	0	0.109	0.106	27.585	0.127	0.127	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.058	-0.040	30.283	0.079	0.079	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.081	0.027	24.241	0.037	0.037	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.958	-0.973	26.467	-10.170	-10.170	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.040	-0.010	28.237	0.068	0.068	0.000	0.000	0.000	0.000
291	A	292	MET	0	-0.016	0.028	30.020	0.045	0.045	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.032	-0.007	26.887	0.067	0.067	0.000	0.000	0.000	0.000
293	A	294	CYS	0	-0.154	-0.063	28.716	-0.074	-0.074	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.070	-0.045	31.302	0.237	0.237	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.042	0.003	33.638	0.265	0.265	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.043	0.033	34.997	-0.200	-0.200	0.000	0.000	0.000	0.000
297	A	298	CYS	0	-0.035	-0.023	34.760	0.052	0.052	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.038	0.017	37.393	0.036	0.036	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.025	-0.001	37.560	0.039	0.039	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.013	-0.006	38.632	0.017	0.017	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.897	0.961	38.378	7.075	7.075	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.031	-0.011	36.851	0.093	0.093	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.018	-0.020	35.333	-0.171	-0.171	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.067	0.025	31.337	-0.140	-0.140	0.000	0.000	0.000	0.000
305	A	306	ILE	0	0.005	0.039	31.195	-0.208	-0.208	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.045	-0.047	33.284	-0.103	-0.103	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.797	-0.885	28.902	-10.504	-10.504	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.025	-0.010	28.157	-0.286	-0.286	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.016	0.004	30.718	0.038	0.038	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.030	-0.007	32.726	0.133	0.133	0.000	0.000	0.000	0.000
311	A	312	HIS	0	0.031	-0.033	36.121	0.171	0.171	0.000	0.000	0.000	0.000
312	A	313	GLY	0	-0.108	-0.035	39.601	0.041	0.041	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.799	-0.874	36.224	-8.308	-8.308	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.007	-0.011	33.048	0.059	0.059	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.050	0.016	35.925	-0.100	-0.100	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.005	0.007	38.188	0.094	0.094	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.008	-0.005	36.909	-0.092	-0.092	0.000	0.000	0.000	0.000
318	A	319	CYS	0	-0.016	-0.023	40.950	0.149	0.149	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.832	-0.916	43.152	-7.079	-7.079	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.006	0.000	42.481	0.022	0.022	0.000	0.000	0.000	0.000
321	A	322	GLY	0	-0.005	-0.009	45.114	0.108	0.108	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.876	-0.906	47.582	-6.032	-6.032	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.019	-0.034	48.647	0.013	0.013	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.030	-0.033	49.654	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.108	0.070	49.727	0.014	0.014	0.000	0.000	0.000	0.000
326	A	327	VAL	0	-0.073	-0.041	44.551	-0.078	-0.078	0.000	0.000	0.000	0.000
327	A	328	ALA	0	-0.006	-0.008	47.163	-0.059	-0.059	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.861	-0.936	49.481	-5.840	-5.840	0.000	0.000	0.000	0.000
329	A	330	GLN	0	-0.018	-0.023	44.738	0.010	0.010	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.010	-0.006	45.813	-0.079	-0.079	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.021	-0.002	46.792	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	333	GLN	0	-0.029	-0.018	46.578	0.064	0.064	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.021	0.004	42.015	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.036	-0.026	44.809	-0.064	-0.064	0.000	0.000	0.000	0.000
335	A	336	LYS	1	0.885	0.959	47.269	5.729	5.729	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.861	-0.925	48.006	-6.296	-6.296	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.938	-0.979	45.858	-6.539	-6.539	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.934	-0.960	45.134	-6.702	-6.702	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.056	-0.029	43.286	-0.228	-0.228	0.000	0.000	0.000	0.000
340	A	341	HIS	0	-0.020	-0.025	40.621	-0.229	-0.229	0.000	0.000	0.000	0.000
341	A	342	ARG	1	0.934	0.974	40.616	7.005	7.005	0.000	0.000	0.000	0.000
342	A	343	ASN	0	0.012	0.010	39.167	-0.266	-0.266	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.014	0.031	37.998	-0.224	-0.224	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.024	0.009	36.391	-0.252	-0.252	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.857	-0.936	33.359	-9.005	-9.005	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.883	0.914	32.844	8.530	8.530	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.005	-0.027	32.630	-0.333	-0.333	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.807	0.916	28.714	9.270	9.270	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.909	-0.947	28.713	-9.579	-9.579	0.000	0.000	0.000	0.000
350	A	351	SER	0	-0.011	-0.014	27.983	-0.395	-0.395	0.000	0.000	0.000	0.000
351	A	352	VAL	0	0.012	-0.004	25.485	-0.351	-0.351	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.029	-0.018	22.171	-0.653	-0.653	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.953	-0.976	23.232	-11.892	-11.892	0.000	0.000	0.000	0.000
354	A	355	GLN	0	-0.089	-0.043	23.620	-0.262	-0.262	0.000	0.000	0.000	0.000
355	A	356	PHE	0	-0.010	-0.012	22.037	-0.357	-0.357	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.931	1.012	18.084	13.759	13.759	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.007	-0.021	16.271	-0.552	-0.552	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.937	-0.972	14.295	-17.623	-17.623	0.000	0.000	0.000	0.000
359	A	360	LYS	1	1.005	1.009	14.122	12.641	12.641	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.011	0.001	15.342	-0.982	-0.982	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.020	-0.009	10.373	-0.849	-0.849	0.000	0.000	0.000	0.000
362	A	363	SER	0	0.061	0.026	10.926	-2.196	-2.196	0.000	0.000	0.000	0.000
363	A	364	GLN	0	-0.036	0.005	11.943	-0.665	-0.665	0.000	0.000	0.000	0.000
364	A	365	TYR	0	0.018	0.003	12.032	-0.335	-0.335	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.826	-0.898	6.015	-33.472	-33.472	0.000	0.000	0.000	0.000
366	A	367	THR	0	-0.077	-0.043	8.463	-2.408	-2.408	0.000	0.000	0.000	0.000
367	A	368	ILE	0	0.036	0.021	10.440	-0.556	-0.556	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.051	-0.065	7.734	0.383	0.383	0.000	0.000	0.000	0.000
369	A	370	TYR	0	0.007	-0.023	1.628	-1.785	-2.877	6.248	-2.176	-2.981	-0.008
370	A	371	ASP	-1	-0.893	-0.936	7.904	-25.289	-25.289	0.000	0.000	0.000	0.000
371	A	372	VAL	0	-0.129	-0.042	10.822	1.326	1.326	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.083	-0.041	6.617	1.134	1.134	0.000	0.000	0.000	0.000

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