FMO DATABASE

FMODB ID: ZNZRN

Calculation Name: 1U9P-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1U9P

Chain ID: A

ChEMBL ID:

UniProt ID: P03050

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	OptH
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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779914.557132
FMO2-HF: Nuclear repulsion	739667.897727
FMO2-HF: Total energy	-40246.659405
FMO2-MP2: Total energy	-40363.947173

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:7:MET)

Summations of interaction energy for fragment #1(A:7:MET)

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.
-8.546	-7.806	3.371	-1.855	-2.258	0.003

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : -0.044

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	GLN	0	0.086	-0.020	3.824	-4.073	-2.814	-0.007	-0.765	-0.487	0.004
5	A	9	GLN	0	-0.053	0.115	5.173	0.394	0.394	0.000	0.000	0.000	0.000
6	A	10	PHE	0	0.086	-0.097	6.604	0.703	0.703	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.071	0.099	9.480	0.059	0.059	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.101	-0.075	9.893	-0.181	-0.181	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.143	0.044	13.277	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.138	-0.098	12.882	0.163	0.163	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.116	0.111	13.548	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	13	ARG	0	0.096	-0.102	14.656	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.865	1.056	18.210	0.576	0.576	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.107	-0.086	18.279	0.026	0.026	0.000	0.000	0.000	0.000
15	A	14	TRP	0	-0.119	0.082	17.981	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	15	PRO	0	-0.041	-0.113	20.471	0.031	0.031	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.047	0.018	23.729	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.024	-0.002	25.407	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.012	0.018	23.361	0.011	0.011	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.041	-0.027	20.017	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.108	-0.016	17.519	0.002	0.002	0.000	0.000	0.000	0.000
22	A	20	GLN	0	-0.052	0.138	16.799	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	21	PHE	0	0.052	-0.099	14.296	0.034	0.034	0.000	0.000	0.000	0.000
24	A	21	PHE	0	-0.080	0.095	13.596	0.001	0.001	0.000	0.000	0.000	0.000
25	A	22	ASN	0	0.175	-0.051	11.026	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	22	ASN	0	-0.115	0.067	9.542	-0.335	-0.335	0.000	0.000	0.000	0.000
27	A	23	LEU	0	0.011	-0.159	8.417	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	23	LEU	0	-0.064	0.136	8.650	0.048	0.048	0.000	0.000	0.000	0.000
29	A	24	ARG	0	0.076	-0.084	4.505	0.200	0.219	-0.002	-0.007	-0.010	0.000
30	A	24	ARG	1	0.860	1.076	3.957	3.274	3.343	0.000	-0.001	-0.069	0.000
31	A	25	TRP	0	0.114	-0.098	4.321	-1.201	-1.033	0.006	-0.038	-0.136	0.000
32	A	25	TRP	0	-0.058	0.125	6.188	0.401	0.401	0.000	0.000	0.000	0.000
33	A	26	PRO	0	0.073	-0.064	3.483	-1.827	-2.335	0.016	0.791	-0.300	-0.002
34	A	27	ARG	0	0.091	0.006	4.679	-0.527	-0.494	-0.002	-0.007	-0.024	0.000
35	A	27	ARG	1	0.945	1.091	2.059	-9.583	-9.883	3.360	-1.828	-1.232	0.001
36	A	28	GLU	0	0.060	-0.113	5.854	-0.249	-0.249	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-0.910	-0.814	6.849	0.950	0.950	0.000	0.000	0.000	0.000
38	A	29	VAL	0	0.083	-0.091	8.286	0.111	0.111	0.000	0.000	0.000	0.000
39	A	29	VAL	0	-0.074	0.084	8.188	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	30	LEU	0	0.128	-0.097	8.310	0.127	0.127	0.000	0.000	0.000	0.000
41	A	30	LEU	0	-0.117	0.097	7.797	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	31	ASP	0	0.091	-0.153	9.745	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	31	ASP	-1	-0.994	-0.811	10.424	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	32	LEU	0	0.069	-0.120	11.632	0.070	0.070	0.000	0.000	0.000	0.000
45	A	32	LEU	0	-0.085	0.129	13.532	0.005	0.005	0.000	0.000	0.000	0.000
46	A	33	VAL	0	0.042	-0.100	13.074	0.091	0.091	0.000	0.000	0.000	0.000
47	A	33	VAL	0	-0.088	0.070	12.325	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	34	ARG	0	0.041	-0.099	14.033	0.016	0.016	0.000	0.000	0.000	0.000
49	A	34	ARG	1	0.848	1.054	10.271	0.713	0.713	0.000	0.000	0.000	0.000
50	A	35	LYS	0	0.154	-0.041	15.727	0.022	0.022	0.000	0.000	0.000	0.000
51	A	35	LYS	1	0.864	1.065	17.066	0.062	0.062	0.000	0.000	0.000	0.000
52	A	36	VAL	0	0.090	-0.073	17.907	0.039	0.039	0.000	0.000	0.000	0.000
53	A	36	VAL	0	-0.103	0.078	18.440	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	37	ALA	0	0.127	-0.064	18.622	0.030	0.030	0.000	0.000	0.000	0.000
55	A	37	ALA	0	-0.111	0.059	18.383	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	38	GLU	0	0.035	-0.142	20.027	0.003	0.003	0.000	0.000	0.000	0.000
57	A	38	GLU	-1	-1.034	-0.851	20.469	-0.145	-0.145	0.000	0.000	0.000	0.000
58	A	39	GLU	0	0.080	-0.094	21.935	0.016	0.016	0.000	0.000	0.000	0.000
59	A	39	GLU	-1	-1.038	-0.852	22.857	-0.189	-0.189	0.000	0.000	0.000	0.000
60	A	40	ASN	0	0.053	-0.100	23.529	0.022	0.022	0.000	0.000	0.000	0.000
61	A	40	ASN	0	-0.153	0.049	22.604	0.020	0.020	0.000	0.000	0.000	0.000
62	A	41	GLY	0	0.026	-0.080	24.923	0.002	0.002	0.000	0.000	0.000	0.000
63	A	42	ARG	0	0.002	-0.051	23.012	0.004	0.004	0.000	0.000	0.000	0.000
64	A	42	ARG	1	0.851	1.053	22.245	0.302	0.302	0.000	0.000	0.000	0.000
65	A	43	SER	0	0.089	-0.012	20.655	0.005	0.005	0.000	0.000	0.000	0.000
66	A	43	SER	0	-0.040	0.049	20.273	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	44	VAL	0	0.159	-0.089	15.861	0.026	0.026	0.000	0.000	0.000	0.000
68	A	44	VAL	0	-0.050	0.116	13.735	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	45	ASN	0	0.078	-0.081	16.698	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	45	ASN	0	-0.159	0.065	16.949	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	46	SER	0	0.073	-0.076	17.793	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	46	SER	0	-0.055	0.066	21.819	0.008	0.008	0.000	0.000	0.000	0.000
73	A	47	GLU	0	0.089	-0.087	18.958	0.017	0.017	0.000	0.000	0.000	0.000
74	A	47	GLU	-1	-0.798	-0.743	17.972	-0.384	-0.384	0.000	0.000	0.000	0.000
75	A	48	ILE	0	0.028	-0.101	15.748	0.040	0.040	0.000	0.000	0.000	0.000
76	A	48	ILE	0	-0.059	0.080	12.851	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	49	TYR	0	0.082	-0.081	16.959	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	49	TYR	0	-0.071	0.085	20.072	0.005	0.005	0.000	0.000	0.000	0.000
79	A	50	GLN	0	0.023	-0.116	19.806	0.009	0.009	0.000	0.000	0.000	0.000
80	A	50	GLN	0	-0.050	0.113	21.778	0.020	0.020	0.000	0.000	0.000	0.000
81	A	51	ARG	0	0.155	-0.051	19.044	0.047	0.047	0.000	0.000	0.000	0.000
82	A	51	ARG	1	0.749	0.997	17.584	0.395	0.395	0.000	0.000	0.000	0.000
83	A	52	VAL	0	0.103	-0.097	19.230	0.028	0.028	0.000	0.000	0.000	0.000
84	A	52	VAL	0	-0.075	0.093	17.310	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	53	MET	0	0.091	-0.093	19.908	0.021	0.021	0.000	0.000	0.000	0.000
86	A	53	MET	0	-0.129	0.095	23.557	0.012	0.012	0.000	0.000	0.000	0.000
87	A	54	GLU	0	0.029	-0.169	23.290	0.028	0.028	0.000	0.000	0.000	0.000
88	A	54	GLU	-1	-0.957	-0.825	23.247	-0.326	-0.326	0.000	0.000	0.000	0.000
89	A	55	SER	0	-0.028	-0.086	21.659	0.043	0.043	0.000	0.000	0.000	0.000
90	A	55	SER	0	-0.048	0.051	20.963	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	56	PHE	0	0.084	-0.101	23.092	0.021	0.021	0.000	0.000	0.000	0.000
92	A	56	PHE	0	-0.097	0.093	21.191	0.001	0.001	0.000	0.000	0.000	0.000
93	A	57	LYS	0	0.106	-0.080	25.283	0.023	0.023	0.000	0.000	0.000	0.000
94	A	57	LYS	1	0.884	1.072	27.584	0.254	0.254	0.000	0.000	0.000	0.000
95	A	58	LYS	0	0.052	-0.092	26.547	0.026	0.026	0.000	0.000	0.000	0.000
96	A	58	LYS	1	0.847	1.056	24.803	0.256	0.256	0.000	0.000	0.000	0.000
97	A	59	GLU	0	-0.033	-0.137	26.836	0.026	0.026	0.000	0.000	0.000	0.000
98	A	59	GLU	-1	-0.916	-0.809	24.330	-0.367	-0.367	0.000	0.000	0.000	0.000
99	A	60	GLY	0	0.033	-0.091	28.086	0.008	0.008	0.000	0.000	0.000	0.000
100	A	61	ARG	0	0.049	0.009	28.438	0.017	0.017	0.000	0.000	0.000	0.000
101	A	61	ARG	1	0.831	1.033	24.483	0.316	0.316	0.000	0.000	0.000	0.000
102	A	62	ILE	0	0.092	-0.050	29.405	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	62	ILE	0	-0.150	0.025	26.589	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	63	GLY	0	0.034	-0.078	30.272	0.012	0.012	0.000	0.000	0.000	0.000
105	A	64	GLY	0	0.007	-0.002	33.452	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	65	THR	0	0.017	0.014	34.879	0.014	0.014	0.000	0.000	0.000	0.000
107	A	65	THR	0	-0.060	0.054	33.231	0.003	0.003	0.000	0.000	0.000	0.000
108	A	66	GLY	0	0.014	-0.088	36.182	0.005	0.005	0.000	0.000	0.000	0.000
109	A	67	GLY	0	0.003	-0.019	36.041	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	68	SER	0	0.043	0.012	34.921	0.009	0.009	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.038	0.087	35.382	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	69	GLY	0	-0.005	-0.075	31.093	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	70	GLY	0	0.037	0.004	29.489	0.006	0.006	0.000	0.000	0.000	0.000
114	A	71	GLY	0	0.005	-0.006	25.517	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	72	ARG	0	0.105	-0.008	25.201	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	72	ARG	1	0.911	1.111	27.321	0.330	0.330	0.000	0.000	0.000	0.000
117	A	73	GLU	0	0.116	-0.100	26.836	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	73	GLU	-1	-0.923	-0.774	28.725	-0.265	-0.265	0.000	0.000	0.000	0.000
119	A	74	VAL	0	0.126	-0.093	24.301	0.006	0.006	0.000	0.000	0.000	0.000
120	A	74	VAL	0	-0.064	0.099	22.266	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	75	LEU	0	0.075	-0.113	22.231	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	75	LEU	0	-0.121	0.075	21.077	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	76	ASP	0	0.124	-0.127	23.025	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	76	ASP	-1	-0.980	-0.825	26.876	-0.348	-0.348	0.000	0.000	0.000	0.000
125	A	77	LEU	0	0.013	-0.141	25.145	0.003	0.003	0.000	0.000	0.000	0.000
126	A	77	LEU	0	-0.091	0.125	24.878	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	78	VAL	0	0.093	-0.095	20.310	0.017	0.017	0.000	0.000	0.000	0.000
128	A	78	VAL	0	-0.113	0.082	19.314	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	79	ARG	0	0.042	-0.103	20.801	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	79	ARG	1	0.848	1.045	20.170	0.546	0.546	0.000	0.000	0.000	0.000
131	A	80	LYS	0	0.151	-0.035	22.093	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	80	LYS	1	0.840	1.062	25.853	0.277	0.277	0.000	0.000	0.000	0.000
133	A	81	VAL	0	0.107	-0.060	22.926	0.016	0.016	0.000	0.000	0.000	0.000
134	A	81	VAL	0	-0.104	0.076	21.296	0.000	0.000	0.000	0.000	0.000	0.000
135	A	82	ALA	0	0.089	-0.097	19.209	0.021	0.021	0.000	0.000	0.000	0.000
136	A	82	ALA	0	-0.107	0.077	18.401	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	83	GLU	0	0.063	-0.125	20.080	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	83	GLU	-1	-1.025	-0.849	23.288	-0.339	-0.339	0.000	0.000	0.000	0.000
139	A	84	GLU	0	0.035	-0.126	22.584	0.014	0.014	0.000	0.000	0.000	0.000
140	A	84	GLU	-1	-0.971	-0.839	24.454	-0.309	-0.309	0.000	0.000	0.000	0.000
141	A	85	ASN	0	0.043	-0.080	20.762	0.034	0.034	0.000	0.000	0.000	0.000
142	A	85	ASN	0	-0.174	0.022	20.099	0.033	0.033	0.000	0.000	0.000	0.000
143	A	86	GLY	0	0.036	-0.073	20.485	0.002	0.002	0.000	0.000	0.000	0.000
144	A	87	ARG	0	0.010	-0.043	16.645	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	87	ARG	1	0.816	1.039	15.235	0.578	0.578	0.000	0.000	0.000	0.000
146	A	88	SER	0	0.097	-0.008	14.541	0.073	0.073	0.000	0.000	0.000	0.000
147	A	88	SER	0	-0.018	0.056	12.667	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	89	VAL	0	0.172	-0.075	15.515	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	89	VAL	0	-0.040	0.110	16.307	0.001	0.001	0.000	0.000	0.000	0.000
150	A	90	ASN	0	0.054	-0.081	11.750	0.059	0.059	0.000	0.000	0.000	0.000
151	A	90	ASN	0	-0.120	0.048	10.837	0.182	0.182	0.000	0.000	0.000	0.000
152	A	91	SER	0	0.019	-0.095	11.448	-0.202	-0.202	0.000	0.000	0.000	0.000
153	A	91	SER	0	-0.018	0.094	12.050	0.088	0.088	0.000	0.000	0.000	0.000
154	A	92	GLU	0	0.138	-0.091	12.428	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	92	GLU	-1	-0.838	-0.746	16.898	-0.580	-0.580	0.000	0.000	0.000	0.000
156	A	93	ILE	0	0.036	-0.108	14.543	0.103	0.103	0.000	0.000	0.000	0.000
157	A	93	ILE	0	-0.067	0.079	13.397	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	94	TYR	0	0.066	-0.093	10.796	0.120	0.120	0.000	0.000	0.000	0.000
159	A	94	TYR	0	-0.085	0.065	8.365	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	95	GLN	0	0.071	-0.106	12.036	0.047	0.047	0.000	0.000	0.000	0.000
161	A	95	GLN	0	-0.080	0.104	13.225	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	96	ARG	0	0.099	-0.097	14.595	0.089	0.089	0.000	0.000	0.000	0.000
163	A	96	ARG	1	0.707	0.988	17.054	0.497	0.497	0.000	0.000	0.000	0.000
164	A	97	VAL	0	0.147	-0.099	14.368	0.123	0.123	0.000	0.000	0.000	0.000
165	A	97	VAL	0	-0.096	0.113	13.460	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	98	MET	0	0.100	-0.103	13.820	0.093	0.093	0.000	0.000	0.000	0.000
167	A	98	MET	0	-0.108	0.119	11.551	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	99	GLU	0	0.097	-0.088	14.619	0.089	0.089	0.000	0.000	0.000	0.000
169	A	99	GLU	-1	-0.948	-0.849	17.465	-0.353	-0.353	0.000	0.000	0.000	0.000
170	A	100	SER	0	-0.019	-0.091	18.120	0.075	0.075	0.000	0.000	0.000	0.000
171	A	100	SER	0	0.001	0.066	17.634	0.000	0.000	0.000	0.000	0.000	0.000
172	A	101	PHE	0	0.085	-0.093	16.726	0.054	0.054	0.000	0.000	0.000	0.000
173	A	101	PHE	0	-0.055	0.084	13.284	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	102	LYS	0	0.080	-0.080	18.177	0.051	0.051	0.000	0.000	0.000	0.000
175	A	102	LYS	1	0.816	1.029	16.371	0.329	0.329	0.000	0.000	0.000	0.000
176	A	103	LYS	0	0.028	-0.085	19.699	0.040	0.040	0.000	0.000	0.000	0.000
177	A	103	LYS	1	0.748	1.007	21.202	0.302	0.302	0.000	0.000	0.000	0.000
178	A	104	GLU	0	0.082	-0.097	21.731	0.030	0.030	0.000	0.000	0.000	0.000
179	A	104	GLU	-1	-0.905	-0.790	21.413	-0.297	-0.297	0.000	0.000	0.000	0.000
180	A	105	GLY	0	-0.008	-0.096	22.308	0.020	0.020	0.000	0.000	0.000	0.000
181	A	106	ARG	0	0.055	-0.008	19.177	0.039	0.039	0.000	0.000	0.000	0.000
182	A	106	ARG	1	0.797	1.033	18.489	0.205	0.205	0.000	0.000	0.000	0.000
183	A	107	ILE	0	-0.055	-0.119	16.393	0.031	0.031	0.000	0.000	0.000	0.000
184	A	107	ILE	0	-0.007	0.016	14.586	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)