FMO DATABASE

FMODB ID: RY698

Calculation Name: 1OZ9-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OZ9

Chain ID: A

ChEMBL ID:

UniProt ID: O67367

Base Structure: X-ray

Registration Date: 2025-07-09

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1367210.090492
FMO2-HF: Nuclear repulsion	1311109.703931
FMO2-HF: Total energy	-56100.386562
FMO2-MP2: Total energy	-56267.582614

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:8:LYS)

Summations of interaction energy for fragment #1(A:8: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.
-4.079	-0.541	-0.022	-1.994	-1.522	0.007

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.146 / q_NPA : 0.051

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	9	ASN	0	-0.084	0.040	4.533	0.080	0.543	0.000	-0.154	-0.308	0.000
5	A	10	ARG	0	0.145	-0.080	3.687	-2.306	0.213	-0.018	-1.586	-0.915	0.006
6	A	10	ARG	1	0.758	1.022	6.096	0.711	0.711	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.123	-0.109	6.103	0.189	0.189	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.106	0.111	7.170	0.017	0.017	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.041	-0.112	8.690	0.140	0.140	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.105	0.100	10.516	0.044	0.044	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.124	-0.094	11.797	0.011	0.011	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.112	0.098	12.364	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	LYS	0	0.058	-0.123	14.535	0.055	0.055	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.902	1.089	16.777	0.298	0.298	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.055	-0.115	18.059	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.075	0.108	18.571	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	LYS	0	0.130	-0.105	20.995	0.024	0.024	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.746	1.021	24.662	0.165	0.165	0.000	0.000	0.000	0.000
19	A	17	LYS	0	-0.023	-0.148	24.225	0.023	0.023	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.775	1.059	25.395	0.153	0.153	0.000	0.000	0.000	0.000
21	A	18	ARG	0	0.008	-0.105	23.261	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	18	ARG	1	0.861	1.038	22.610	0.164	0.164	0.000	0.000	0.000	0.000
23	A	19	LYS	0	0.176	-0.049	24.318	0.008	0.008	0.000	0.000	0.000	0.000
24	A	19	LYS	1	0.781	1.011	26.411	0.139	0.139	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.051	-0.139	22.011	0.020	0.020	0.000	0.000	0.000	0.000
26	A	20	VAL	0	-0.081	0.117	20.017	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	21	ARG	0	0.123	-0.106	19.884	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	21	ARG	1	0.731	0.983	18.007	0.171	0.171	0.000	0.000	0.000	0.000
29	A	22	LYS	0	0.159	-0.060	17.064	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	22	LYS	1	0.765	1.009	12.442	0.381	0.381	0.000	0.000	0.000	0.000
31	A	23	ASP	0	0.075	-0.080	13.811	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	23	ASP	-1	-0.821	-0.768	14.279	-0.201	-0.201	0.000	0.000	0.000	0.000
33	A	24	LYS	0	0.044	-0.105	13.778	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	24	LYS	1	0.739	0.963	17.686	0.232	0.232	0.000	0.000	0.000	0.000
35	A	25	ILE	0	0.117	-0.075	15.008	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	25	ILE	0	-0.079	0.109	14.952	0.007	0.007	0.000	0.000	0.000	0.000
37	A	26	GLU	0	0.100	-0.090	11.581	-0.106	-0.106	0.000	0.000	0.000	0.000
38	A	26	GLU	-1	-0.892	-0.787	9.511	-0.478	-0.478	0.000	0.000	0.000	0.000
39	A	27	LYS	0	0.199	-0.050	10.430	-0.266	-0.266	0.000	0.000	0.000	0.000
40	A	27	LYS	1	0.823	1.050	11.649	0.483	0.483	0.000	0.000	0.000	0.000
41	A	28	TRP	0	0.024	-0.112	10.733	-0.173	-0.173	0.000	0.000	0.000	0.000
42	A	28	TRP	0	-0.063	0.086	14.613	0.037	0.037	0.000	0.000	0.000	0.000
43	A	29	ALA	0	0.167	-0.054	11.406	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	29	ALA	0	-0.069	0.107	11.316	0.017	0.017	0.000	0.000	0.000	0.000
45	A	30	GLU	0	0.050	-0.163	7.239	-0.125	-0.125	0.000	0.000	0.000	0.000
46	A	30	GLU	-1	-1.010	-0.833	5.745	-1.794	-1.794	0.000	0.000	0.000	0.000
47	A	31	LEU	0	0.039	-0.114	7.259	-0.527	-0.527	0.000	0.000	0.000	0.000
48	A	31	LEU	0	-0.095	0.082	9.392	0.073	0.073	0.000	0.000	0.000	0.000
49	A	32	ALA	0	0.109	-0.088	9.565	0.010	0.010	0.000	0.000	0.000	0.000
50	A	32	ALA	0	-0.060	0.108	11.840	0.034	0.034	0.000	0.000	0.000	0.000
51	A	33	LEU	0	0.041	-0.116	7.810	0.308	0.308	0.000	0.000	0.000	0.000
52	A	33	LEU	0	-0.071	0.106	7.190	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	34	SER	0	0.083	-0.064	6.827	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	34	SER	0	-0.044	0.068	6.164	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	35	ALA	0	-0.031	-0.118	7.436	0.210	0.210	0.000	0.000	0.000	0.000
56	A	35	ALA	0	-0.066	0.089	12.125	0.036	0.036	0.000	0.000	0.000	0.000
57	A	36	LEU	0	-0.015	-0.146	10.595	0.202	0.202	0.000	0.000	0.000	0.000
58	A	36	LEU	0	-0.068	0.112	10.960	0.012	0.012	0.000	0.000	0.000	0.000
59	A	37	GLY	0	-0.003	-0.100	9.282	0.120	0.120	0.000	0.000	0.000	0.000
60	A	38	LEU	0	0.048	-0.022	8.310	0.231	0.231	0.000	0.000	0.000	0.000
61	A	38	LEU	0	-0.059	0.124	8.192	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	39	ASN	0	0.056	-0.060	4.524	-1.004	-1.002	-0.002	-0.009	0.009	0.000
63	A	39	ASN	0	-0.095	0.049	4.755	0.139	0.260	-0.001	-0.006	-0.114	0.000
64	A	40	ASN	0	0.097	-0.006	3.705	0.232	0.607	0.001	-0.237	-0.139	0.001
65	A	40	ASN	0	-0.130	0.042	5.342	0.102	0.102	0.000	0.000	0.000	0.000
66	A	41	VAL	0	0.086	-0.096	5.386	0.530	0.588	-0.002	-0.002	-0.055	0.000
67	A	41	VAL	0	-0.073	0.089	7.391	0.042	0.042	0.000	0.000	0.000	0.000
68	A	42	GLU	0	0.160	-0.097	6.985	-0.703	-0.703	0.000	0.000	0.000	0.000
69	A	42	GLU	-1	-0.886	-0.753	9.781	-0.633	-0.633	0.000	0.000	0.000	0.000
70	A	43	LEU	0	0.080	-0.109	9.632	0.178	0.178	0.000	0.000	0.000	0.000
71	A	43	LEU	0	-0.120	0.098	10.405	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	44	SER	0	0.004	-0.106	11.404	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	44	SER	0	-0.011	0.065	15.013	0.002	0.002	0.000	0.000	0.000	0.000
74	A	45	VAL	0	0.047	-0.080	14.143	0.019	0.019	0.000	0.000	0.000	0.000
75	A	45	VAL	0	-0.086	0.099	13.593	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	46	TYR	0	0.132	-0.092	16.074	0.019	0.019	0.000	0.000	0.000	0.000
77	A	46	TYR	0	-0.186	0.033	19.516	0.004	0.004	0.000	0.000	0.000	0.000
78	A	47	ILE	0	0.068	-0.098	19.458	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	47	ILE	0	-0.100	0.107	19.379	0.003	0.003	0.000	0.000	0.000	0.000
80	A	48	THR	0	0.101	-0.044	21.864	0.020	0.020	0.000	0.000	0.000	0.000
81	A	48	THR	0	-0.079	0.038	24.400	0.007	0.007	0.000	0.000	0.000	0.000
82	A	49	ASP	0	0.070	-0.084	25.305	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	49	ASP	-1	-0.881	-0.849	29.433	-0.157	-0.157	0.000	0.000	0.000	0.000
84	A	50	ASP	0	0.182	-0.086	29.000	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	50	ASP	-1	-0.832	-0.724	31.470	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	51	GLN	0	0.071	-0.094	31.623	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	51	GLN	0	-0.080	0.091	33.030	0.003	0.003	0.000	0.000	0.000	0.000
88	A	52	GLU	0	0.168	-0.088	28.777	0.006	0.006	0.000	0.000	0.000	0.000
89	A	52	GLU	-1	-0.842	-0.722	26.481	-0.198	-0.198	0.000	0.000	0.000	0.000
90	A	53	ILE	0	0.055	-0.109	28.183	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	53	ILE	0	-0.100	0.107	26.029	0.001	0.001	0.000	0.000	0.000	0.000
92	A	54	ARG	0	0.112	-0.074	28.938	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	54	ARG	1	0.768	0.999	33.751	0.125	0.125	0.000	0.000	0.000	0.000
94	A	55	GLU	0	0.046	-0.142	32.150	0.003	0.003	0.000	0.000	0.000	0.000
95	A	55	GLU	-1	-0.974	-0.825	31.329	-0.139	-0.139	0.000	0.000	0.000	0.000
96	A	56	LEU	0	0.039	-0.094	28.077	0.010	0.010	0.000	0.000	0.000	0.000
97	A	56	LEU	0	-0.061	0.102	25.403	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	57	ASN	0	0.160	-0.054	29.475	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	57	ASN	0	-0.135	0.055	30.856	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	58	LYS	0	0.051	-0.110	31.207	0.000	0.000	0.000	0.000	0.000	0.000
101	A	58	LYS	1	0.790	1.023	34.603	0.117	0.117	0.000	0.000	0.000	0.000
102	A	59	THR	0	0.008	-0.122	31.940	0.007	0.007	0.000	0.000	0.000	0.000
103	A	59	THR	0	-0.056	0.062	30.950	0.004	0.004	0.000	0.000	0.000	0.000
104	A	60	TYR	0	-0.006	-0.105	28.839	0.010	0.010	0.000	0.000	0.000	0.000
105	A	60	TYR	0	-0.089	0.105	27.387	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	61	ARG	0	0.065	-0.093	30.324	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	61	ARG	1	0.897	1.072	25.881	0.257	0.257	0.000	0.000	0.000	0.000
108	A	62	LYS	0	0.074	-0.060	32.010	0.003	0.003	0.000	0.000	0.000	0.000
109	A	62	LYS	1	0.870	1.061	34.962	0.132	0.132	0.000	0.000	0.000	0.000
110	A	63	LYS	0	0.054	-0.117	34.455	0.010	0.010	0.000	0.000	0.000	0.000
111	A	63	LYS	1	0.852	1.053	32.363	0.177	0.177	0.000	0.000	0.000	0.000
112	A	64	ASP	0	0.179	-0.062	34.814	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	64	ASP	-1	-0.934	-0.782	38.026	-0.118	-0.118	0.000	0.000	0.000	0.000
114	A	65	LYS	0	0.022	-0.131	35.273	0.009	0.009	0.000	0.000	0.000	0.000
115	A	65	LYS	1	0.918	1.079	35.042	0.143	0.143	0.000	0.000	0.000	0.000
116	A	66	PRO	0	0.021	-0.082	32.454	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	67	THR	0	0.017	0.027	30.230	0.009	0.009	0.000	0.000	0.000	0.000
118	A	67	THR	0	-0.052	0.065	28.138	0.005	0.005	0.000	0.000	0.000	0.000
119	A	68	ASP	0	0.095	-0.120	27.602	0.004	0.004	0.000	0.000	0.000	0.000
120	A	68	ASP	-1	-0.813	-0.765	26.777	-0.250	-0.250	0.000	0.000	0.000	0.000
121	A	69	VAL	0	0.066	-0.120	23.576	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	69	VAL	0	-0.079	0.108	21.445	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	70	LEU	0	0.005	-0.133	23.681	0.015	0.015	0.000	0.000	0.000	0.000
124	A	70	LEU	0	-0.076	0.092	24.856	0.005	0.005	0.000	0.000	0.000	0.000
125	A	71	SER	0	0.034	-0.096	20.827	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	71	SER	0	0.018	0.100	20.239	0.000	0.000	0.000	0.000	0.000	0.000
127	A	72	PHE	0	-0.072	-0.118	20.288	0.030	0.030	0.000	0.000	0.000	0.000
128	A	72	PHE	0	-0.089	0.081	21.111	0.014	0.014	0.000	0.000	0.000	0.000
129	A	73	PRO	0	0.102	-0.066	18.759	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	74	MET	0	0.127	0.045	18.019	0.049	0.049	0.000	0.000	0.000	0.000
131	A	74	MET	0	-0.158	0.064	17.210	0.011	0.011	0.000	0.000	0.000	0.000
132	A	75	GLY	0	0.007	-0.124	16.588	0.036	0.036	0.000	0.000	0.000	0.000
133	A	76	GLU	0	0.106	0.009	17.112	0.002	0.002	0.000	0.000	0.000	0.000
134	A	76	GLU	-1	-0.989	-0.841	17.327	-0.239	-0.239	0.000	0.000	0.000	0.000
135	A	77	GLU	0	0.041	-0.156	14.591	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	77	GLU	-1	-0.922	-0.790	14.299	-0.323	-0.323	0.000	0.000	0.000	0.000
137	A	78	PHE	0	0.022	-0.113	13.679	0.051	0.051	0.000	0.000	0.000	0.000
138	A	78	PHE	0	-0.113	0.112	13.370	0.013	0.013	0.000	0.000	0.000	0.000
139	A	79	GLY	0	0.025	-0.106	12.899	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	80	GLY	0	0.020	-0.002	11.612	0.063	0.063	0.000	0.000	0.000	0.000
141	A	81	TYR	0	0.126	0.032	9.217	-0.113	-0.113	0.000	0.000	0.000	0.000
142	A	81	TYR	0	-0.197	0.022	6.405	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	82	LYS	0	0.106	-0.096	9.885	0.143	0.143	0.000	0.000	0.000	0.000
144	A	82	LYS	1	0.737	0.978	11.458	0.442	0.442	0.000	0.000	0.000	0.000
145	A	83	ILE	0	0.089	-0.110	10.897	-0.263	-0.263	0.000	0.000	0.000	0.000
146	A	83	ILE	0	-0.077	0.126	12.763	0.006	0.006	0.000	0.000	0.000	0.000
147	A	84	LEU	0	0.035	-0.138	12.406	0.126	0.126	0.000	0.000	0.000	0.000
148	A	84	LEU	0	-0.025	0.112	11.118	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	85	GLY	0	-0.014	-0.077	13.953	0.103	0.103	0.000	0.000	0.000	0.000
150	A	86	ASP	0	0.066	-0.004	15.208	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	86	ASP	-1	-0.934	-0.819	17.376	-0.446	-0.446	0.000	0.000	0.000	0.000
152	A	87	VAL	0	0.109	-0.094	17.322	0.040	0.040	0.000	0.000	0.000	0.000
153	A	87	VAL	0	-0.068	0.119	16.648	0.000	0.000	0.000	0.000	0.000	0.000
154	A	88	VAL	0	0.064	-0.106	18.836	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	88	VAL	0	-0.059	0.097	21.265	0.006	0.006	0.000	0.000	0.000	0.000
156	A	89	ILE	0	0.099	-0.079	21.644	0.015	0.015	0.000	0.000	0.000	0.000
157	A	89	ILE	0	-0.100	0.098	19.732	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	90	SER	0	0.042	-0.093	23.342	0.002	0.002	0.000	0.000	0.000	0.000
159	A	90	SER	0	-0.071	0.049	27.981	0.004	0.004	0.000	0.000	0.000	0.000
160	A	91	GLN	0	0.129	-0.061	26.339	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	91	GLN	0	-0.087	0.054	25.741	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	92	ASP	0	0.080	-0.071	26.928	0.003	0.003	0.000	0.000	0.000	0.000
163	A	92	ASP	-1	-0.903	-0.813	31.160	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	93	THR	0	0.016	-0.118	29.862	0.012	0.012	0.000	0.000	0.000	0.000
165	A	93	THR	0	-0.044	0.078	29.608	0.003	0.003	0.000	0.000	0.000	0.000
166	A	94	ALA	0	0.168	-0.073	26.646	0.009	0.009	0.000	0.000	0.000	0.000
167	A	94	ALA	0	-0.086	0.097	26.080	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	95	GLU	0	0.040	-0.110	28.030	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	95	GLU	-1	-0.933	-0.816	29.101	-0.152	-0.152	0.000	0.000	0.000	0.000
170	A	96	ARG	0	0.036	-0.105	30.475	0.007	0.007	0.000	0.000	0.000	0.000
171	A	96	ARG	1	0.766	0.987	33.346	0.148	0.148	0.000	0.000	0.000	0.000
172	A	97	GLN	0	0.107	-0.053	30.427	0.013	0.013	0.000	0.000	0.000	0.000
173	A	97	GLN	0	-0.093	0.064	28.413	0.006	0.006	0.000	0.000	0.000	0.000
174	A	98	ALA	0	0.119	-0.073	29.561	0.004	0.004	0.000	0.000	0.000	0.000
175	A	98	ALA	0	-0.106	0.077	28.609	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	99	ARG	0	0.058	-0.092	30.376	0.003	0.003	0.000	0.000	0.000	0.000
177	A	99	ARG	1	0.691	0.954	34.491	0.125	0.125	0.000	0.000	0.000	0.000
178	A	100	GLU	0	0.003	-0.127	34.075	0.008	0.008	0.000	0.000	0.000	0.000
179	A	100	GLU	-1	-0.901	-0.801	34.365	-0.136	-0.136	0.000	0.000	0.000	0.000
180	A	101	LEU	0	0.024	-0.121	31.583	0.010	0.010	0.000	0.000	0.000	0.000
181	A	101	LEU	0	-0.084	0.103	29.600	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	102	GLY	0	0.028	-0.081	32.919	0.001	0.001	0.000	0.000	0.000	0.000
183	A	103	HIS	0	0.040	0.029	28.985	0.005	0.005	0.000	0.000	0.000	0.000
184	A	103	HIS	0	-0.163	0.027	27.555	0.003	0.003	0.000	0.000	0.000	0.000
185	A	104	SER	0	0.113	-0.048	27.501	0.005	0.005	0.000	0.000	0.000	0.000
186	A	104	SER	0	-0.063	0.042	25.868	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	105	LEU	0	0.220	-0.063	26.816	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	105	LEU	0	-0.092	0.103	25.448	0.002	0.002	0.000	0.000	0.000	0.000
189	A	106	GLU	0	0.047	-0.122	22.843	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	106	GLU	-1	-0.874	-0.787	22.208	-0.224	-0.224	0.000	0.000	0.000	0.000
191	A	107	GLU	0	0.102	-0.098	21.974	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	107	GLU	-1	-0.886	-0.760	23.138	-0.280	-0.280	0.000	0.000	0.000	0.000
193	A	108	GLU	0	0.109	-0.108	22.920	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	108	GLU	-1	-0.896	-0.772	25.739	-0.236	-0.236	0.000	0.000	0.000	0.000
195	A	109	VAL	0	0.059	-0.096	21.908	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	109	VAL	0	-0.098	0.077	19.784	0.001	0.001	0.000	0.000	0.000	0.000
197	A	110	LYS	0	0.131	-0.082	18.400	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	110	LYS	1	0.761	1.011	17.418	0.340	0.340	0.000	0.000	0.000	0.000
199	A	111	ARG	0	0.045	-0.130	18.612	-0.067	-0.067	0.000	0.000	0.000	0.000
200	A	111	ARG	1	0.816	1.035	22.400	0.260	0.260	0.000	0.000	0.000	0.000
201	A	112	LEU	0	0.077	-0.084	20.904	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	112	LEU	0	-0.087	0.109	22.074	0.000	0.000	0.000	0.000	0.000	0.000
203	A	113	ILE	0	0.126	-0.064	16.894	0.007	0.007	0.000	0.000	0.000	0.000
204	A	113	ILE	0	-0.111	0.067	14.828	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	114	VAL	0	0.037	-0.112	16.361	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	114	VAL	0	-0.094	0.096	15.774	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	115	HIS	0	0.093	-0.082	17.384	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	115	HIS	0	-0.091	0.067	21.858	0.017	0.017	0.000	0.000	0.000	0.000
209	A	116	GLY	0	-0.004	-0.115	19.261	0.013	0.013	0.000	0.000	0.000	0.000
210	A	117	ILE	0	0.125	0.030	14.938	0.032	0.032	0.000	0.000	0.000	0.000
211	A	117	ILE	0	-0.105	0.077	12.436	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	118	VAL	0	0.090	-0.109	16.180	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	118	VAL	0	-0.114	0.102	17.536	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	119	HIS	0	0.099	-0.094	18.250	0.011	0.011	0.000	0.000	0.000	0.000
215	A	119	HIS	0	-0.121	0.064	21.008	0.003	0.003	0.000	0.000	0.000	0.000
216	A	120	LEU	0	0.009	-0.102	17.170	0.054	0.054	0.000	0.000	0.000	0.000
217	A	120	LEU	0	-0.076	0.088	15.598	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	121	LEU	0	-0.059	-0.123	16.888	0.001	0.001	0.000	0.000	0.000	0.000
219	A	121	LEU	0	-0.089	0.093	13.530	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	122	GLY	0	-0.007	-0.112	17.604	0.027	0.027	0.000	0.000	0.000	0.000
221	A	123	TYR	0	0.025	0.007	21.280	0.036	0.036	0.000	0.000	0.000	0.000
222	A	123	TYR	0	-0.096	0.065	18.713	0.016	0.016	0.000	0.000	0.000	0.000
223	A	124	ASP	0	0.146	-0.120	23.008	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	124	ASP	-1	-0.901	-0.791	26.224	-0.241	-0.241	0.000	0.000	0.000	0.000
225	A	125	HIS	0	0.019	-0.110	25.993	0.009	0.009	0.000	0.000	0.000	0.000
226	A	125	HIS	0	-0.061	0.078	25.728	0.011	0.011	0.000	0.000	0.000	0.000
227	A	126	GLU	0	0.025	-0.114	28.088	0.013	0.013	0.000	0.000	0.000	0.000
228	A	126	GLU	-1	-0.996	-0.866	29.506	-0.198	-0.198	0.000	0.000	0.000	0.000
229	A	127	LYS	0	0.059	-0.107	30.575	0.014	0.014	0.000	0.000	0.000	0.000
230	A	127	LYS	1	0.735	0.994	31.072	0.177	0.177	0.000	0.000	0.000	0.000
231	A	128	GLY	0	0.011	-0.070	31.508	0.013	0.013	0.000	0.000	0.000	0.000
232	A	129	GLY	0	-0.016	-0.036	31.926	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	130	GLU	0	0.138	0.015	31.217	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	130	GLU	-1	-0.887	-0.789	29.493	-0.180	-0.180	0.000	0.000	0.000	0.000
235	A	131	GLU	0	0.054	-0.113	27.861	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	131	GLU	-1	-0.858	-0.767	27.958	-0.190	-0.190	0.000	0.000	0.000	0.000
237	A	132	GLU	0	0.123	-0.094	26.935	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	132	GLU	-1	-0.910	-0.801	28.789	-0.196	-0.196	0.000	0.000	0.000	0.000
239	A	133	LYS	0	0.075	-0.079	27.322	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	133	LYS	1	0.706	0.997	28.612	0.183	0.183	0.000	0.000	0.000	0.000
241	A	134	LYS	0	0.053	-0.140	25.169	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	134	LYS	1	0.793	1.021	24.180	0.246	0.246	0.000	0.000	0.000	0.000
243	A	135	PHE	0	0.132	-0.088	22.993	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	135	PHE	0	-0.126	0.098	22.519	0.001	0.001	0.000	0.000	0.000	0.000
245	A	136	ARG	0	0.056	-0.116	22.609	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	136	ARG	1	0.708	0.979	25.773	0.253	0.253	0.000	0.000	0.000	0.000
247	A	137	GLU	0	0.031	-0.114	23.599	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	137	GLU	-1	-0.910	-0.802	23.690	-0.229	-0.229	0.000	0.000	0.000	0.000
249	A	138	LEU	0	0.088	-0.092	19.789	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	138	LEU	0	-0.053	0.125	16.836	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	139	GLU	0	0.117	-0.107	18.752	-0.062	-0.062	0.000	0.000	0.000	0.000
252	A	139	GLU	-1	-0.873	-0.771	21.174	-0.327	-0.327	0.000	0.000	0.000	0.000
253	A	140	ASN	0	0.089	-0.084	19.830	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	140	ASN	0	-0.117	0.072	23.356	0.004	0.004	0.000	0.000	0.000	0.000
255	A	141	TYR	0	0.096	-0.091	19.160	0.009	0.009	0.000	0.000	0.000	0.000
256	A	141	TYR	0	-0.108	0.089	14.627	0.041	0.041	0.000	0.000	0.000	0.000
257	A	142	VAL	0	0.083	-0.109	15.713	0.007	0.007	0.000	0.000	0.000	0.000
258	A	142	VAL	0	-0.051	0.120	14.172	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	143	LEU	0	0.109	-0.098	16.355	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	143	LEU	0	-0.068	0.113	19.082	0.006	0.006	0.000	0.000	0.000	0.000
261	A	144	SER	0	0.030	-0.075	18.879	0.007	0.007	0.000	0.000	0.000	0.000
262	A	144	SER	0	-0.115	0.031	19.083	0.019	0.019	0.000	0.000	0.000	0.000
263	A	145	LYS	0	-0.008	-0.135	15.066	0.067	0.067	0.000	0.000	0.000	0.000
264	A	145	LYS	1	0.924	1.084	14.131	0.439	0.439	0.000	0.000	0.000	0.000
265	A	146	LEU	0	0.002	-0.110	15.229	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	146	LEU	0	-0.116	0.085	12.995	0.005	0.005	0.000	0.000	0.000	0.000
267	A	147	SER	0	0.016	-0.063	16.108	0.022	0.022	0.000	0.000	0.000	0.000
268	A	147	SER	0	-0.072	0.047	20.868	0.006	0.006	0.000	0.000	0.000	0.000
269	A	148	LYS	0	-0.067	-0.122	16.909	0.015	0.015	0.000	0.000	0.000	0.000
270	A	148	LYS	1	0.947	0.990	18.052	0.287	0.287	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)