FMO DATABASE

FMODB ID: YNRJ2

Calculation Name: 2EJX-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EJX

Chain ID: A

ChEMBL ID:

UniProt ID: Q973T5

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1266357.838523
FMO2-HF: Nuclear repulsion	1213166.764133
FMO2-HF: Total energy	-53191.07439
FMO2-MP2: Total energy	-53348.87

3D Structure Molmil

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-6.144	-9.6	3.544	2.873	-2.963	-0.017

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / q_NPA : 0.024

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].
4	A	4	VAL	0	-0.087	0.102	3.624	0.067	0.408	0.010	-0.140	-0.211	0.000
5	A	5	GLU	0	0.057	-0.086	3.833	-1.074	-0.212	-0.010	-0.366	-0.486	0.001
6	A	5	GLU	-1	-0.915	-0.810	5.003	-4.159	-4.086	-0.001	-0.005	-0.066	0.000
7	A	6	LYS	0	0.108	-0.142	6.393	0.362	0.362	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.775	1.065	10.140	0.531	0.531	0.000	0.000	0.000	0.000
9	A	7	GLU	0	0.078	-0.098	10.123	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.883	-0.786	12.801	-0.694	-0.694	0.000	0.000	0.000	0.000
11	A	8	ILE	0	0.025	-0.110	12.860	0.076	0.076	0.000	0.000	0.000	0.000
12	A	8	ILE	0	-0.081	0.113	13.758	0.005	0.005	0.000	0.000	0.000	0.000
13	A	9	LYS	0	0.090	-0.122	15.873	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	9	LYS	1	0.812	1.035	17.849	0.524	0.524	0.000	0.000	0.000	0.000
15	A	10	THR	0	0.019	-0.067	19.353	0.024	0.024	0.000	0.000	0.000	0.000
16	A	10	THR	0	-0.093	0.032	20.170	0.002	0.002	0.000	0.000	0.000	0.000
17	A	11	ASN	0	0.081	-0.084	22.032	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	11	ASN	0	-0.113	0.057	25.857	0.003	0.003	0.000	0.000	0.000	0.000
19	A	12	GLN	0	0.064	-0.095	24.434	0.024	0.024	0.000	0.000	0.000	0.000
20	A	12	GLN	0	-0.070	0.082	24.071	0.004	0.004	0.000	0.000	0.000	0.000
21	A	13	ASP	0	0.113	-0.067	24.856	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	13	ASP	-1	-0.988	-0.852	26.488	-0.237	-0.237	0.000	0.000	0.000	0.000
23	A	14	ILE	0	0.165	-0.112	22.315	0.008	0.008	0.000	0.000	0.000	0.000
24	A	14	ILE	0	-0.086	0.130	19.070	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	15	ASP	0	0.179	-0.083	21.627	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	15	ASP	-1	-0.934	-0.770	23.018	-0.333	-0.333	0.000	0.000	0.000	0.000
27	A	16	VAL	0	0.030	-0.115	23.289	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	16	VAL	0	-0.118	0.082	25.510	0.005	0.005	0.000	0.000	0.000	0.000
29	A	17	VAL	0	0.065	-0.119	21.157	0.019	0.019	0.000	0.000	0.000	0.000
30	A	17	VAL	0	-0.059	0.111	19.019	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	18	MET	0	0.088	-0.117	18.492	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	18	MET	0	-0.108	0.126	15.916	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	19	THR	0	0.043	-0.094	19.352	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	19	THR	0	-0.086	0.051	23.605	0.009	0.009	0.000	0.000	0.000	0.000
35	A	20	ILE	0	0.115	-0.056	21.777	0.015	0.015	0.000	0.000	0.000	0.000
36	A	20	ILE	0	-0.109	0.088	20.831	0.007	0.007	0.000	0.000	0.000	0.000
37	A	21	PHE	0	0.047	-0.109	16.954	0.044	0.044	0.000	0.000	0.000	0.000
38	A	21	PHE	0	-0.074	0.094	14.832	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	22	SER	0	0.015	-0.053	17.034	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	22	SER	0	-0.075	0.026	19.410	0.009	0.009	0.000	0.000	0.000	0.000
41	A	23	ASP	0	0.126	-0.093	18.977	0.018	0.018	0.000	0.000	0.000	0.000
42	A	23	ASP	-1	-0.882	-0.765	21.602	-0.135	-0.135	0.000	0.000	0.000	0.000
43	A	24	PRO	0	0.015	-0.091	17.680	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	25	ALA	0	0.136	-0.016	18.536	0.019	0.019	0.000	0.000	0.000	0.000
45	A	25	ALA	0	-0.049	0.096	22.759	0.003	0.003	0.000	0.000	0.000	0.000
46	A	26	PHE	0	0.013	-0.091	20.033	0.028	0.028	0.000	0.000	0.000	0.000
47	A	26	PHE	0	-0.094	0.076	18.019	0.009	0.009	0.000	0.000	0.000	0.000
48	A	27	THR	0	0.081	-0.084	15.735	0.029	0.029	0.000	0.000	0.000	0.000
49	A	27	THR	0	-0.085	0.039	13.712	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	28	ILE	0	0.040	-0.112	14.443	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	28	ILE	0	-0.100	0.107	13.565	0.001	0.001	0.000	0.000	0.000	0.000
52	A	29	PRO	0	0.032	-0.128	15.233	0.045	0.045	0.000	0.000	0.000	0.000
53	A	30	GLN	0	0.032	0.001	16.641	0.045	0.045	0.000	0.000	0.000	0.000
54	A	30	GLN	0	-0.024	0.133	16.304	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	31	ILE	0	0.081	-0.067	12.046	0.015	0.015	0.000	0.000	0.000	0.000
56	A	31	ILE	0	-0.083	0.096	10.013	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	32	PHE	0	0.084	-0.114	11.713	0.066	0.066	0.000	0.000	0.000	0.000
58	A	32	PHE	0	-0.093	0.106	10.561	0.010	0.010	0.000	0.000	0.000	0.000
59	A	33	PRO	0	-0.024	-0.123	11.285	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	34	GLY	0	0.038	0.036	14.334	0.016	0.016	0.000	0.000	0.000	0.000
61	A	35	ILE	0	0.066	-0.002	17.670	0.026	0.026	0.000	0.000	0.000	0.000
62	A	35	ILE	0	-0.097	0.109	15.732	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	36	ALA	0	0.142	-0.080	18.884	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	36	ALA	0	-0.086	0.093	22.737	0.003	0.003	0.000	0.000	0.000	0.000
65	A	37	SER	0	-0.004	-0.120	21.813	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	37	SER	0	-0.047	0.079	23.471	0.001	0.001	0.000	0.000	0.000	0.000
67	A	38	ILE	0	0.040	-0.107	21.355	0.019	0.019	0.000	0.000	0.000	0.000
68	A	38	ILE	0	-0.067	0.122	19.053	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	39	LYS	0	0.112	-0.112	22.545	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	39	LYS	1	0.689	0.988	24.476	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	40	CYS	0	0.049	-0.096	23.215	0.006	0.006	0.000	0.000	0.000	0.000
72	A	40	CYS	0	-0.134	0.110	21.972	0.002	0.002	0.000	0.000	0.000	0.000
73	A	41	ILE	0	0.140	-0.040	24.630	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	41	ILE	0	-0.138	0.040	25.905	0.003	0.003	0.000	0.000	0.000	0.000
75	A	42	GLU	0	0.195	-0.068	26.909	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	42	GLU	-1	-0.896	-0.810	26.058	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	43	PRO	0	-0.042	-0.118	24.959	0.000	0.000	0.000	0.000	0.000	0.000
78	A	44	GLU	0	0.028	-0.025	21.715	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	44	GLU	-1	-0.901	-0.787	21.748	-0.192	-0.192	0.000	0.000	0.000	0.000
80	A	45	ILE	0	0.121	-0.097	20.747	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	45	ILE	0	-0.110	0.090	21.779	0.002	0.002	0.000	0.000	0.000	0.000
82	A	46	PHE	0	0.040	-0.080	19.827	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	46	PHE	0	-0.038	0.085	14.715	0.000	0.000	0.000	0.000	0.000	0.000
84	A	47	GLU	0	0.107	-0.118	19.952	0.009	0.009	0.000	0.000	0.000	0.000
85	A	47	GLU	-1	-0.914	-0.787	22.177	0.046	0.046	0.000	0.000	0.000	0.000
86	A	48	ALA	0	0.085	-0.078	18.820	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	48	ALA	0	-0.060	0.094	17.807	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	49	GLU	0	0.053	-0.128	19.330	0.031	0.031	0.000	0.000	0.000	0.000
89	A	49	GLU	-1	-0.914	-0.780	21.602	0.147	0.147	0.000	0.000	0.000	0.000
90	A	50	GLY	0	0.047	-0.077	17.956	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	51	LYS	0	0.089	0.007	18.764	0.030	0.030	0.000	0.000	0.000	0.000
92	A	51	LYS	1	0.821	1.055	20.508	-0.273	-0.273	0.000	0.000	0.000	0.000
93	A	52	PHE	0	0.052	-0.086	16.232	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	52	PHE	0	-0.047	0.106	13.031	0.029	0.029	0.000	0.000	0.000	0.000
95	A	53	LEU	0	0.076	-0.051	17.695	0.024	0.024	0.000	0.000	0.000	0.000
96	A	53	LEU	0	-0.109	0.048	16.702	0.004	0.004	0.000	0.000	0.000	0.000
97	A	54	ALA	0	0.162	-0.098	19.731	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	54	ALA	0	-0.080	0.113	21.915	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	55	PHE	0	-0.032	-0.134	18.186	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	55	PHE	0	-0.099	0.086	17.136	0.015	0.015	0.000	0.000	0.000	0.000
101	A	56	SER	0	0.090	-0.058	18.403	0.025	0.025	0.000	0.000	0.000	0.000
102	A	56	SER	0	-0.001	0.060	21.736	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	57	TYR	0	0.021	-0.078	16.755	0.022	0.022	0.000	0.000	0.000	0.000
104	A	57	TYR	0	-0.112	0.042	14.723	0.025	0.025	0.000	0.000	0.000	0.000
105	A	58	LYS	0	0.112	-0.104	18.269	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	58	LYS	1	0.755	0.994	20.212	-0.166	-0.166	0.000	0.000	0.000	0.000
107	A	59	VAL	0	0.154	-0.061	15.460	0.040	0.040	0.000	0.000	0.000	0.000
108	A	59	VAL	0	-0.124	0.090	13.528	0.006	0.006	0.000	0.000	0.000	0.000
109	A	60	LYS	0	-0.001	-0.089	16.767	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	60	LYS	1	0.767	0.973	18.753	-0.130	-0.130	0.000	0.000	0.000	0.000
111	A	61	GLY	0	0.040	-0.106	16.151	0.030	0.030	0.000	0.000	0.000	0.000
112	A	62	ARG	0	0.073	0.042	16.552	0.007	0.007	0.000	0.000	0.000	0.000
113	A	62	ARG	1	0.718	0.964	18.544	0.123	0.123	0.000	0.000	0.000	0.000
114	A	63	VAL	0	0.030	-0.132	16.394	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	63	VAL	0	-0.062	0.113	16.858	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	64	TYR	0	0.073	-0.089	16.772	0.044	0.044	0.000	0.000	0.000	0.000
117	A	64	TYR	0	-0.113	0.083	16.284	0.009	0.009	0.000	0.000	0.000	0.000
118	A	65	LYS	0	0.089	-0.092	17.017	-0.071	-0.071	0.000	0.000	0.000	0.000
119	A	65	LYS	1	0.830	1.047	19.766	0.236	0.236	0.000	0.000	0.000	0.000
120	A	66	GLY	0	-0.006	-0.111	18.513	0.029	0.029	0.000	0.000	0.000	0.000
121	A	67	VAL	0	0.089	-0.017	19.378	0.007	0.007	0.000	0.000	0.000	0.000
122	A	67	VAL	0	-0.077	0.111	20.422	0.003	0.003	0.000	0.000	0.000	0.000
123	A	68	ASP	0	0.099	-0.067	18.313	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	68	ASP	-1	-0.938	-0.812	18.271	-0.429	-0.429	0.000	0.000	0.000	0.000
125	A	69	GLU	0	0.117	-0.090	15.150	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	69	GLU	-1	-0.860	-0.795	12.588	-0.988	-0.988	0.000	0.000	0.000	0.000
127	A	70	VAL	0	0.037	-0.119	14.347	0.086	0.086	0.000	0.000	0.000	0.000
128	A	70	VAL	0	-0.084	0.118	14.919	0.010	0.010	0.000	0.000	0.000	0.000
129	A	71	ARG	0	0.166	-0.052	12.332	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	71	ARG	1	0.719	0.985	11.487	0.716	0.716	0.000	0.000	0.000	0.000
131	A	72	ILE	0	0.073	-0.107	12.147	0.081	0.081	0.000	0.000	0.000	0.000
132	A	72	ILE	0	-0.089	0.100	12.442	0.011	0.011	0.000	0.000	0.000	0.000
133	A	73	ILE	0	0.126	-0.081	11.583	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	73	ILE	0	-0.095	0.093	13.022	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	74	TYR	0	0.064	-0.085	12.136	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	74	TYR	0	-0.117	0.045	7.828	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	75	ASP	0	0.092	-0.095	12.820	0.055	0.055	0.000	0.000	0.000	0.000
138	A	75	ASP	-1	-0.871	-0.788	15.879	0.152	0.152	0.000	0.000	0.000	0.000
139	A	76	SER	0	0.078	-0.057	14.705	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	76	SER	0	-0.061	0.022	13.347	0.032	0.032	0.000	0.000	0.000	0.000
141	A	77	ASP	0	0.044	-0.079	15.748	0.039	0.039	0.000	0.000	0.000	0.000
142	A	77	ASP	-1	-0.827	-0.794	18.013	0.386	0.386	0.000	0.000	0.000	0.000
143	A	78	ARG	0	0.006	-0.117	14.482	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	78	ARG	1	0.798	1.036	13.875	-0.464	-0.464	0.000	0.000	0.000	0.000
145	A	79	GLY	0	0.046	-0.083	11.496	0.234	0.234	0.000	0.000	0.000	0.000
146	A	80	ASN	0	0.053	0.040	11.341	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	80	ASN	0	-0.090	0.052	12.198	-0.069	-0.069	0.000	0.000	0.000	0.000
148	A	81	GLY	0	0.049	-0.094	8.134	0.323	0.323	0.000	0.000	0.000	0.000
149	A	82	ILE	0	0.060	0.013	7.355	0.010	0.010	0.000	0.000	0.000	0.000
150	A	82	ILE	0	-0.088	0.092	8.315	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	83	LEU	0	0.147	-0.090	6.890	-0.297	-0.297	0.000	0.000	0.000	0.000
152	A	83	LEU	0	-0.150	0.090	8.169	0.055	0.055	0.000	0.000	0.000	0.000
153	A	84	TYR	0	0.071	-0.107	7.927	0.269	0.269	0.000	0.000	0.000	0.000
154	A	84	TYR	0	-0.171	0.033	6.169	0.210	0.210	0.000	0.000	0.000	0.000
155	A	85	ILE	0	0.081	-0.086	9.487	-0.236	-0.236	0.000	0.000	0.000	0.000
156	A	85	ILE	0	-0.075	0.102	11.859	0.028	0.028	0.000	0.000	0.000	0.000
157	A	86	ARG	0	0.115	-0.098	12.019	0.131	0.131	0.000	0.000	0.000	0.000
158	A	86	ARG	1	0.791	1.022	7.486	1.705	1.705	0.000	0.000	0.000	0.000
159	A	87	LYS	0	0.190	-0.080	13.310	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	87	LYS	1	0.678	0.993	17.930	0.400	0.400	0.000	0.000	0.000	0.000
161	A	88	LYS	0	0.027	-0.107	15.999	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	88	LYS	1	0.670	0.938	12.742	0.952	0.952	0.000	0.000	0.000	0.000
163	A	89	ASP	0	0.050	-0.067	16.761	0.019	0.019	0.000	0.000	0.000	0.000
164	A	89	ASP	-1	-0.871	-0.824	19.723	-0.483	-0.483	0.000	0.000	0.000	0.000
165	A	90	ASN	0	0.128	-0.081	20.430	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	90	ASN	0	-0.133	0.056	24.656	0.008	0.008	0.000	0.000	0.000	0.000
167	A	91	ASN	0	0.036	-0.059	21.773	0.018	0.018	0.000	0.000	0.000	0.000
168	A	91	ASN	0	-0.136	0.050	22.947	0.011	0.011	0.000	0.000	0.000	0.000
169	A	92	THR	0	0.100	-0.090	18.069	0.017	0.017	0.000	0.000	0.000	0.000
170	A	92	THR	0	-0.052	0.052	15.953	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	93	LEU	0	0.055	-0.053	15.199	0.008	0.008	0.000	0.000	0.000	0.000
172	A	93	LEU	0	-0.059	0.110	13.856	0.009	0.009	0.000	0.000	0.000	0.000
173	A	94	GLN	0	0.112	-0.103	10.832	0.056	0.056	0.000	0.000	0.000	0.000
174	A	94	GLN	0	-0.111	0.069	8.628	0.310	0.310	0.000	0.000	0.000	0.000
175	A	95	ILE	0	0.094	-0.098	9.398	0.017	0.017	0.000	0.000	0.000	0.000
176	A	95	ILE	0	-0.081	0.107	8.747	0.042	0.042	0.000	0.000	0.000	0.000
177	A	96	ILE	0	0.096	-0.095	5.377	-0.078	-0.092	-0.002	-0.001	0.017	0.000
178	A	96	ILE	0	-0.114	0.091	3.532	0.003	-0.320	0.051	0.400	-0.128	0.000
179	A	97	LEU	0	0.146	-0.075	4.627	0.116	0.237	-0.002	-0.040	-0.080	0.000
180	A	97	LEU	0	-0.094	0.099	4.750	0.056	0.098	-0.001	-0.009	-0.033	0.000
181	A	98	GLU	0	0.034	-0.141	2.374	-0.152	0.313	3.574	-2.084	-1.955	-0.020
182	A	98	GLU	-1	-0.922	-0.803	2.933	0.328	-4.647	-0.078	5.074	-0.021	0.002
183	A	99	HIS	0	0.132	-0.055	3.575	-0.685	-0.733	0.003	0.044	0.000	0.000
184	A	99	HIS	0	-0.147	0.080	5.634	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	100	ASP	0	0.070	-0.109	5.813	1.178	1.178	0.000	0.000	0.000	0.000
186	A	100	ASP	-1	-0.852	-0.789	9.371	0.811	0.811	0.000	0.000	0.000	0.000
187	A	101	ASN	0	0.081	-0.070	8.320	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	101	ASN	0	-0.104	0.087	10.615	0.077	0.077	0.000	0.000	0.000	0.000
189	A	102	LYS	0	0.180	-0.063	7.996	0.425	0.425	0.000	0.000	0.000	0.000
190	A	102	LYS	1	0.888	1.068	8.228	-1.862	-1.862	0.000	0.000	0.000	0.000
191	A	103	LEU	0	0.097	-0.100	9.046	0.297	0.297	0.000	0.000	0.000	0.000
192	A	103	LEU	0	-0.094	0.107	13.593	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	104	THR	0	0.021	-0.098	11.246	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	104	THR	0	-0.054	0.041	10.455	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	105	ALA	0	0.134	-0.072	6.663	-0.670	-0.670	0.000	0.000	0.000	0.000
196	A	105	ALA	0	-0.093	0.109	5.809	0.385	0.385	0.000	0.000	0.000	0.000
197	A	106	PHE	0	0.011	-0.097	7.759	0.017	0.017	0.000	0.000	0.000	0.000
198	A	106	PHE	0	-0.102	0.071	10.130	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	107	LEU	0	0.053	-0.116	9.992	-0.170	-0.170	0.000	0.000	0.000	0.000
200	A	107	LEU	0	-0.105	0.095	13.068	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	108	GLY	0	0.039	-0.093	10.437	-0.209	-0.209	0.000	0.000	0.000	0.000
202	A	109	LYS	0	0.043	0.021	8.209	-0.327	-0.327	0.000	0.000	0.000	0.000
203	A	109	LYS	1	0.900	1.068	5.104	-1.765	-1.765	0.000	0.000	0.000	0.000
204	A	110	PRO	0	0.023	-0.110	8.998	-0.248	-0.248	0.000	0.000	0.000	0.000
205	A	111	TYR	0	0.073	0.034	12.249	-0.146	-0.146	0.000	0.000	0.000	0.000
206	A	111	TYR	0	-0.066	0.074	12.726	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	112	VAL	0	0.140	-0.068	8.909	-0.145	-0.145	0.000	0.000	0.000	0.000
208	A	112	VAL	0	-0.094	0.083	7.206	0.017	0.017	0.000	0.000	0.000	0.000
209	A	113	SER	0	0.032	-0.078	10.158	-0.235	-0.235	0.000	0.000	0.000	0.000
210	A	113	SER	0	-0.025	0.075	9.591	0.087	0.087	0.000	0.000	0.000	0.000
211	A	114	SER	0	0.075	-0.050	10.734	-0.122	-0.122	0.000	0.000	0.000	0.000
212	A	114	SER	0	-0.009	0.075	15.032	0.015	0.015	0.000	0.000	0.000	0.000
213	A	115	ASN	0	0.021	-0.102	13.469	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	115	ASN	0	-0.128	0.087	12.849	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	116	LEU	0	0.122	-0.076	11.219	0.002	0.002	0.000	0.000	0.000	0.000
216	A	116	LEU	0	-0.100	0.074	8.091	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	117	ASP	0	0.054	-0.130	12.652	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	117	ASP	-1	-0.934	-0.793	13.976	-0.278	-0.278	0.000	0.000	0.000	0.000
219	A	118	ARG	0	0.216	-0.038	15.218	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	118	ARG	1	0.709	0.986	16.866	0.104	0.104	0.000	0.000	0.000	0.000
221	A	119	LEU	0	0.086	-0.089	16.068	0.023	0.023	0.000	0.000	0.000	0.000
222	A	119	LEU	0	-0.113	0.081	14.349	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	120	ALA	0	0.039	-0.117	16.102	0.010	0.010	0.000	0.000	0.000	0.000
224	A	120	ALA	0	-0.067	0.062	15.264	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	121	GLU	0	0.036	-0.150	17.250	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	121	GLU	-1	-1.030	-0.851	18.925	-0.152	-0.152	0.000	0.000	0.000	0.000
227	A	122	ASN	0	0.049	-0.043	20.283	0.015	0.015	0.000	0.000	0.000	0.000
228	A	122	ASN	0	-0.156	0.018	20.831	0.022	0.022	0.000	0.000	0.000	0.000
229	A	123	ILE	0	0.106	-0.091	20.158	0.031	0.031	0.000	0.000	0.000	0.000
230	A	123	ILE	0	-0.069	0.112	18.318	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	124	ASP	0	0.176	-0.085	21.184	0.007	0.007	0.000	0.000	0.000	0.000
232	A	124	ASP	-1	-0.850	-0.762	23.698	-0.268	-0.268	0.000	0.000	0.000	0.000
233	A	125	GLU	0	-0.020	-0.164	24.520	0.009	0.009	0.000	0.000	0.000	0.000
234	A	125	GLU	-1	-0.900	-0.811	25.516	-0.167	-0.167	0.000	0.000	0.000	0.000
235	A	126	ILE	0	0.090	-0.070	22.611	0.022	0.022	0.000	0.000	0.000	0.000
236	A	126	ILE	0	-0.081	0.089	20.457	0.002	0.002	0.000	0.000	0.000	0.000
237	A	127	ILE	0	0.027	-0.139	23.817	0.021	0.021	0.000	0.000	0.000	0.000
238	A	127	ILE	0	-0.054	0.129	20.829	0.001	0.001	0.000	0.000	0.000	0.000
239	A	128	ARG	0	0.164	-0.066	24.581	0.006	0.006	0.000	0.000	0.000	0.000
240	A	128	ARG	1	0.865	1.058	28.574	0.119	0.119	0.000	0.000	0.000	0.000
241	A	129	LEU	0	0.011	-0.132	27.705	0.007	0.007	0.000	0.000	0.000	0.000
242	A	129	LEU	0	-0.074	0.109	27.296	0.003	0.003	0.000	0.000	0.000	0.000
243	A	130	GLU	0	0.073	-0.101	25.395	0.018	0.018	0.000	0.000	0.000	0.000
244	A	130	GLU	-1	-0.840	-0.764	23.382	-0.132	-0.132	0.000	0.000	0.000	0.000
245	A	131	ARG	0	0.069	-0.109	26.849	0.008	0.008	0.000	0.000	0.000	0.000
246	A	131	ARG	1	0.808	1.031	27.039	0.183	0.183	0.000	0.000	0.000	0.000
247	A	132	ILE	0	0.060	-0.083	29.117	0.003	0.003	0.000	0.000	0.000	0.000
248	A	132	ILE	0	-0.076	0.089	31.811	0.002	0.002	0.000	0.000	0.000	0.000
249	A	133	LYS	0	0.113	-0.094	30.325	0.007	0.007	0.000	0.000	0.000	0.000
250	A	133	LYS	1	0.721	1.000	25.732	0.106	0.106	0.000	0.000	0.000	0.000
251	A	134	ARG	0	0.025	-0.137	29.037	0.012	0.012	0.000	0.000	0.000	0.000
252	A	134	ARG	1	0.682	0.939	23.599	0.150	0.150	0.000	0.000	0.000	0.000
253	A	135	LYS	0	0.041	-0.061	30.407	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	135	LYS	1	0.864	1.065	34.222	0.083	0.083	0.000	0.000	0.000	0.000
255	A	136	ILE	0	-0.076	-0.121	29.772	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	136	ILE	0	0.080	0.051	26.511	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)