FMO DATABASE

FMODB ID: J2KV9

Calculation Name: 3Q0B-X-Xray540

Preferred Name:

Target Type:

Ligand Name: 5-methyl-2'-deoxy-cytidine-5'-monophosphate

Ligand 3-letter code: 5CM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3Q0B

Chain ID: X

ChEMBL ID:

UniProt ID: O82175

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	OptAll
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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1477207.970132
FMO2-HF: Nuclear repulsion	1418109.315576
FMO2-HF: Total energy	-59098.654556
FMO2-MP2: Total energy	-59273.424658

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(X:362:GLN)

Summations of interaction energy for fragment #1(X:362:GLN)

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.
-3.728	-3.172	0.17	1.042	-1.767	0.006

Interaction energy analysis for fragmet #1(X:362:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.104 / q_NPA : 0.025

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	X	363	ILE	0	-0.024	0.132	3.440	-0.338	0.213	0.015	-0.195	-0.370	0.000
5	X	364	ILE	0	0.116	-0.091	3.872	-0.334	1.273	-0.010	-0.925	-0.673	0.004
6	X	364	ILE	0	-0.072	0.107	5.844	0.057	0.057	0.000	0.000	0.000	0.000
7	X	365	GLY	0	-0.012	-0.094	7.083	0.209	0.209	0.000	0.000	0.000	0.000
8	X	366	THR	0	0.055	0.010	8.789	-0.050	-0.050	0.000	0.000	0.000	0.000
9	X	366	THR	0	-0.009	0.082	12.356	-0.015	-0.015	0.000	0.000	0.000	0.000
10	X	367	VAL	0	0.063	-0.106	8.827	-0.277	-0.277	0.000	0.000	0.000	0.000
11	X	367	VAL	0	-0.069	0.138	6.774	-0.019	-0.019	0.000	0.000	0.000	0.000
12	X	368	PRO	0	-0.045	-0.139	9.453	0.099	0.099	0.000	0.000	0.000	0.000
13	X	369	GLY	0	0.029	0.020	12.311	0.079	0.079	0.000	0.000	0.000	0.000
14	X	370	VAL	0	0.088	0.039	12.484	0.077	0.077	0.000	0.000	0.000	0.000
15	X	370	VAL	0	-0.151	0.051	10.970	0.015	0.015	0.000	0.000	0.000	0.000
16	X	371	GLU	0	0.087	-0.108	13.898	-0.084	-0.084	0.000	0.000	0.000	0.000
17	X	371	GLU	-1	-0.966	-0.837	16.656	-0.168	-0.168	0.000	0.000	0.000	0.000
18	X	372	VAL	0	0.040	-0.131	16.799	0.032	0.032	0.000	0.000	0.000	0.000
19	X	372	VAL	0	-0.113	0.087	16.978	-0.006	-0.006	0.000	0.000	0.000	0.000
20	X	373	GLY	0	0.027	-0.110	18.218	0.004	0.004	0.000	0.000	0.000	0.000
21	X	374	ASP	0	0.083	-0.011	17.397	0.012	0.012	0.000	0.000	0.000	0.000
22	X	374	ASP	-1	-0.959	-0.813	16.551	0.022	0.022	0.000	0.000	0.000	0.000
23	X	375	GLU	0	0.063	-0.155	17.871	-0.002	-0.002	0.000	0.000	0.000	0.000
24	X	375	GLU	-1	-0.932	-0.821	21.151	0.072	0.072	0.000	0.000	0.000	0.000
25	X	376	PHE	0	0.030	-0.077	16.733	0.010	0.010	0.000	0.000	0.000	0.000
26	X	376	PHE	0	-0.091	0.079	14.819	0.026	0.026	0.000	0.000	0.000	0.000
27	X	377	GLN	0	0.124	-0.094	18.241	-0.026	-0.026	0.000	0.000	0.000	0.000
28	X	377	GLN	0	-0.123	0.089	20.673	-0.025	-0.025	0.000	0.000	0.000	0.000
29	X	378	TYR	0	0.067	-0.115	18.133	-0.032	-0.032	0.000	0.000	0.000	0.000
30	X	378	TYR	0	-0.074	0.088	18.040	-0.001	-0.001	0.000	0.000	0.000	0.000
31	X	379	ARG	0	0.122	-0.089	14.499	0.010	0.010	0.000	0.000	0.000	0.000
32	X	379	ARG	1	0.772	1.005	12.809	-0.403	-0.403	0.000	0.000	0.000	0.000
33	X	380	MET	0	0.032	-0.112	12.887	0.106	0.106	0.000	0.000	0.000	0.000
34	X	380	MET	0	-0.070	0.108	13.259	-0.037	-0.037	0.000	0.000	0.000	0.000
35	X	381	GLU	0	0.115	-0.093	13.054	0.155	0.155	0.000	0.000	0.000	0.000
36	X	381	GLU	-1	-0.812	-0.779	14.990	0.310	0.310	0.000	0.000	0.000	0.000
37	X	382	LEU	0	0.060	-0.093	11.179	0.044	0.044	0.000	0.000	0.000	0.000
38	X	382	LEU	0	-0.077	0.085	10.831	-0.016	-0.016	0.000	0.000	0.000	0.000
39	X	383	ASN	0	0.089	-0.044	8.509	0.111	0.111	0.000	0.000	0.000	0.000
40	X	383	ASN	0	-0.190	0.009	9.545	-0.023	-0.023	0.000	0.000	0.000	0.000
41	X	384	LEU	0	0.149	-0.074	8.268	0.476	0.476	0.000	0.000	0.000	0.000
42	X	384	LEU	0	-0.125	0.089	11.634	-0.035	-0.035	0.000	0.000	0.000	0.000
43	X	385	LEU	0	-0.010	-0.120	9.844	0.123	0.123	0.000	0.000	0.000	0.000
44	X	385	LEU	0	-0.045	0.117	10.979	-0.031	-0.031	0.000	0.000	0.000	0.000
45	X	386	GLY	0	0.017	-0.119	5.628	-0.166	-0.166	0.000	0.000	0.000	0.000
46	X	387	ILE	0	0.091	0.003	5.340	-0.256	-0.256	0.000	0.000	0.000	0.000
47	X	387	ILE	0	-0.102	0.117	9.620	-0.005	-0.005	0.000	0.000	0.000	0.000
48	X	388	HIS	0	0.133	-0.085	7.356	-0.288	-0.288	0.000	0.000	0.000	0.000
49	X	388	HIS	0	-0.128	0.092	9.474	-0.075	-0.075	0.000	0.000	0.000	0.000
50	X	389	ARG	0	0.061	-0.093	6.526	-0.190	-0.190	0.000	0.000	0.000	0.000
51	X	389	ARG	1	0.798	1.018	3.206	-3.938	-3.548	0.022	-0.115	-0.296	0.000
52	X	390	PRO	0	-0.035	-0.099	7.551	-0.098	-0.098	0.000	0.000	0.000	0.000
53	X	391	SER	0	0.104	0.054	10.882	-0.094	-0.094	0.000	0.000	0.000	0.000
54	X	391	SER	0	-0.011	0.080	14.494	-0.007	-0.007	0.000	0.000	0.000	0.000
55	X	392	GLN	0	0.024	-0.122	14.113	-0.057	-0.057	0.000	0.000	0.000	0.000
56	X	392	GLN	0	-0.077	0.113	16.923	-0.027	-0.027	0.000	0.000	0.000	0.000
57	X	393	SER	0	0.061	-0.092	13.844	-0.056	-0.056	0.000	0.000	0.000	0.000
58	X	393	SER	0	-0.019	0.070	12.778	-0.021	-0.021	0.000	0.000	0.000	0.000
59	X	394	GLY	0	0.007	-0.066	13.471	0.053	0.053	0.000	0.000	0.000	0.000
60	X	395	ILE	0	0.099	0.025	12.436	-0.018	-0.018	0.000	0.000	0.000	0.000
61	X	395	ILE	0	-0.034	0.124	11.300	-0.002	-0.002	0.000	0.000	0.000	0.000
62	X	396	ASP	0	0.106	-0.101	7.999	0.158	0.158	0.000	0.000	0.000	0.000
63	X	396	ASP	-1	-0.845	-0.762	6.039	1.114	1.114	0.000	0.000	0.000	0.000
64	X	397	TYR	0	0.012	-0.073	6.912	-0.189	-0.189	0.000	0.000	0.000	0.000
65	X	397	TYR	0	-0.053	0.070	8.297	0.146	0.146	0.000	0.000	0.000	0.000
66	X	398	MET	0	0.023	-0.101	4.051	0.896	0.881	0.009	0.086	-0.080	0.000
67	X	398	MET	0	-0.042	0.122	3.215	-0.066	-2.128	0.139	2.194	-0.270	0.002
68	X	399	LYS	0	0.118	-0.085	5.276	0.345	0.392	-0.002	-0.005	-0.041	0.000
69	X	399	LYS	1	0.774	1.016	7.574	0.713	0.713	0.000	0.000	0.000	0.000
70	X	400	ASP	0	0.030	-0.068	6.834	-0.786	-0.786	0.000	0.000	0.000	0.000
71	X	400	ASP	-1	-0.872	-0.826	10.139	-0.912	-0.912	0.000	0.000	0.000	0.000
72	X	401	ASP	0	0.031	-0.105	9.422	0.069	0.069	0.000	0.000	0.000	0.000
73	X	401	ASP	-1	-0.875	-0.784	12.200	-1.070	-1.070	0.000	0.000	0.000	0.000
74	X	402	GLY	0	0.021	-0.109	12.054	0.169	0.169	0.000	0.000	0.000	0.000
75	X	403	GLY	0	-0.027	-0.034	12.915	-0.010	-0.010	0.000	0.000	0.000	0.000
76	X	404	GLU	0	0.070	0.015	13.377	0.080	0.080	0.000	0.000	0.000	0.000
77	X	404	GLU	-1	-0.950	-0.828	13.204	-0.580	-0.580	0.000	0.000	0.000	0.000
78	X	405	LEU	0	-0.004	-0.137	9.872	-0.135	-0.135	0.000	0.000	0.000	0.000
79	X	405	LEU	0	-0.055	0.081	9.703	0.027	0.027	0.000	0.000	0.000	0.000
80	X	406	VAL	0	0.127	-0.078	8.765	0.265	0.265	0.000	0.000	0.000	0.000
81	X	406	VAL	0	-0.043	0.127	7.545	-0.024	-0.024	0.000	0.000	0.000	0.000
82	X	407	ALA	0	0.141	-0.097	7.831	-0.407	-0.407	0.000	0.000	0.000	0.000
83	X	407	ALA	0	-0.062	0.117	10.967	0.053	0.053	0.000	0.000	0.000	0.000
84	X	408	THR	0	0.024	-0.123	5.984	-0.020	-0.024	-0.002	0.001	0.004	0.000
85	X	408	THR	0	-0.035	0.114	4.044	-0.008	0.034	-0.001	0.001	-0.041	0.000
86	X	409	SER	0	-0.011	-0.078	7.417	0.022	0.022	0.000	0.000	0.000	0.000
87	X	409	SER	0	-0.020	0.071	7.903	0.041	0.041	0.000	0.000	0.000	0.000
88	X	410	ILE	0	0.002	-0.124	9.537	0.050	0.050	0.000	0.000	0.000	0.000
89	X	410	ILE	0	-0.032	0.118	12.947	-0.003	-0.003	0.000	0.000	0.000	0.000
90	X	411	VAL	0	0.126	-0.061	12.853	-0.010	-0.010	0.000	0.000	0.000	0.000
91	X	411	VAL	0	-0.111	0.073	12.703	0.015	0.015	0.000	0.000	0.000	0.000
92	X	412	SER	0	0.001	-0.100	15.204	0.021	0.021	0.000	0.000	0.000	0.000
93	X	412	SER	0	-0.019	0.072	19.151	-0.002	-0.002	0.000	0.000	0.000	0.000
94	X	413	SER	0	0.009	-0.092	18.905	-0.001	-0.001	0.000	0.000	0.000	0.000
95	X	413	SER	0	-0.008	0.100	19.064	0.014	0.014	0.000	0.000	0.000	0.000
96	X	414	GLY	0	0.056	-0.070	20.944	0.016	0.016	0.000	0.000	0.000	0.000
97	X	415	GLY	0	-0.019	-0.037	22.922	0.023	0.023	0.000	0.000	0.000	0.000
98	X	416	TYR	0	-0.047	-0.005	23.413	-0.009	-0.009	0.000	0.000	0.000	0.000
99	X	416	TYR	0	-0.045	0.101	20.945	-0.001	-0.001	0.000	0.000	0.000	0.000
100	X	417	ASN	0	0.152	-0.016	24.714	-0.009	-0.009	0.000	0.000	0.000	0.000
101	X	417	ASN	0	-0.129	0.039	28.152	0.008	0.008	0.000	0.000	0.000	0.000
102	X	418	ASP	0	0.149	-0.100	23.166	-0.010	-0.010	0.000	0.000	0.000	0.000
103	X	418	ASP	-1	-0.802	-0.752	21.167	-0.046	-0.046	0.000	0.000	0.000	0.000
104	X	419	VAL	0	-0.006	-0.101	24.444	0.015	0.015	0.000	0.000	0.000	0.000
105	X	419	VAL	0	-0.070	0.101	26.842	-0.001	-0.001	0.000	0.000	0.000	0.000
106	X	420	LEU	0	0.075	-0.119	24.221	-0.021	-0.021	0.000	0.000	0.000	0.000
107	X	420	LEU	0	-0.061	0.106	20.813	0.002	0.002	0.000	0.000	0.000	0.000
108	X	421	ASP	0	0.130	-0.045	25.274	0.016	0.016	0.000	0.000	0.000	0.000
109	X	421	ASP	-1	-0.938	-0.815	28.044	-0.096	-0.096	0.000	0.000	0.000	0.000
110	X	422	ASN	0	0.047	-0.068	26.340	-0.002	-0.002	0.000	0.000	0.000	0.000
111	X	422	ASN	0	-0.150	0.015	29.071	0.004	0.004	0.000	0.000	0.000	0.000
112	X	423	SER	0	0.038	-0.075	27.750	0.001	0.001	0.000	0.000	0.000	0.000
113	X	423	SER	0	-0.066	0.027	27.460	-0.006	-0.006	0.000	0.000	0.000	0.000
114	X	424	ASP	0	0.068	-0.084	24.320	0.003	0.003	0.000	0.000	0.000	0.000
115	X	424	ASP	-1	-0.868	-0.811	24.526	-0.179	-0.179	0.000	0.000	0.000	0.000
116	X	425	VAL	0	0.073	-0.107	23.325	-0.033	-0.033	0.000	0.000	0.000	0.000
117	X	425	VAL	0	-0.108	0.086	24.987	0.000	0.000	0.000	0.000	0.000	0.000
118	X	426	LEU	0	0.149	-0.072	21.422	0.023	0.023	0.000	0.000	0.000	0.000
119	X	426	LEU	0	-0.131	0.089	19.041	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	427	ILE	0	0.019	-0.125	22.418	-0.029	-0.029	0.000	0.000	0.000	0.000
121	X	427	ILE	0	-0.110	0.105	24.631	0.002	0.002	0.000	0.000	0.000	0.000
122	X	428	TYR	0	0.162	-0.067	19.326	0.031	0.031	0.000	0.000	0.000	0.000
123	X	428	TYR	0	-0.072	0.080	16.966	-0.008	-0.008	0.000	0.000	0.000	0.000
124	X	429	THR	0	-0.008	-0.105	20.830	-0.021	-0.021	0.000	0.000	0.000	0.000
125	X	429	THR	0	-0.096	0.059	22.377	0.004	0.004	0.000	0.000	0.000	0.000
126	X	430	GLY	0	0.025	-0.076	19.448	-0.004	-0.004	0.000	0.000	0.000	0.000
127	X	431	GLN	0	0.118	0.032	18.193	0.021	0.021	0.000	0.000	0.000	0.000
128	X	431	GLN	0	-0.119	0.080	14.774	-0.030	-0.030	0.000	0.000	0.000	0.000
129	X	432	GLY	0	-0.001	-0.101	19.574	-0.010	-0.010	0.000	0.000	0.000	0.000
130	X	433	GLY	0	0.081	0.009	22.161	-0.006	-0.006	0.000	0.000	0.000	0.000
131	X	434	ASN	0	-0.056	0.005	25.317	-0.002	-0.002	0.000	0.000	0.000	0.000
132	X	434	ASN	0	-0.093	0.064	26.676	0.012	0.012	0.000	0.000	0.000	0.000
133	X	435	VAL	0	0.158	-0.111	25.906	0.007	0.007	0.000	0.000	0.000	0.000
134	X	435	VAL	0	-0.055	0.123	25.269	-0.001	-0.001	0.000	0.000	0.000	0.000
135	X	436	GLY	0	0.019	-0.101	25.402	0.008	0.008	0.000	0.000	0.000	0.000
136	X	437	LYS	0	0.132	0.059	23.125	0.005	0.005	0.000	0.000	0.000	0.000
137	X	437	LYS	1	0.769	1.007	21.216	-0.115	-0.115	0.000	0.000	0.000	0.000
138	X	438	LYS	0	-0.022	-0.175	23.040	0.018	0.018	0.000	0.000	0.000	0.000
139	X	438	LYS	1	0.785	1.016	23.453	-0.104	-0.104	0.000	0.000	0.000	0.000
140	X	439	LYS	0	0.136	-0.043	25.507	-0.005	-0.005	0.000	0.000	0.000	0.000
141	X	439	LYS	1	0.775	0.985	26.814	-0.130	-0.130	0.000	0.000	0.000	0.000
142	X	440	ASN	0	-0.028	-0.106	28.138	-0.004	-0.004	0.000	0.000	0.000	0.000
143	X	440	ASN	0	-0.050	0.090	30.414	0.006	0.006	0.000	0.000	0.000	0.000
144	X	441	ASN	0	0.120	-0.059	30.864	-0.007	-0.007	0.000	0.000	0.000	0.000
145	X	441	ASN	0	-0.122	0.067	30.761	0.012	0.012	0.000	0.000	0.000	0.000
146	X	442	GLU	0	0.110	-0.092	30.674	-0.002	-0.002	0.000	0.000	0.000	0.000
147	X	442	GLU	-1	-0.842	-0.744	27.734	0.115	0.115	0.000	0.000	0.000	0.000
148	X	443	PRO	0	0.038	-0.094	31.520	-0.003	-0.003	0.000	0.000	0.000	0.000
149	X	444	PRO	0	0.030	0.012	30.403	0.004	0.004	0.000	0.000	0.000	0.000
150	X	445	LYS	0	0.064	0.024	29.410	-0.001	-0.001	0.000	0.000	0.000	0.000
151	X	445	LYS	1	0.770	0.997	25.993	-0.012	-0.012	0.000	0.000	0.000	0.000
152	X	446	ASP	0	0.097	-0.082	28.335	0.002	0.002	0.000	0.000	0.000	0.000
153	X	446	ASP	-1	-0.813	-0.764	28.347	-0.022	-0.022	0.000	0.000	0.000	0.000
154	X	447	GLN	0	0.056	-0.117	24.047	0.018	0.018	0.000	0.000	0.000	0.000
155	X	447	GLN	0	-0.092	0.082	22.964	-0.018	-0.018	0.000	0.000	0.000	0.000
156	X	448	GLN	0	0.084	-0.092	22.321	-0.005	-0.005	0.000	0.000	0.000	0.000
157	X	448	GLN	0	-0.101	0.087	21.905	-0.011	-0.011	0.000	0.000	0.000	0.000
158	X	449	LEU	0	0.149	-0.075	20.120	0.006	0.006	0.000	0.000	0.000	0.000
159	X	449	LEU	0	-0.071	0.126	19.394	0.000	0.000	0.000	0.000	0.000	0.000
160	X	450	VAL	0	0.038	-0.117	17.499	-0.035	-0.035	0.000	0.000	0.000	0.000
161	X	450	VAL	0	-0.081	0.094	17.724	0.007	0.007	0.000	0.000	0.000	0.000
162	X	451	THR	0	0.056	-0.020	13.534	-0.023	-0.023	0.000	0.000	0.000	0.000
163	X	451	THR	0	-0.083	0.004	13.031	0.006	0.006	0.000	0.000	0.000	0.000
164	X	452	GLY	0	0.115	-0.073	12.391	-0.079	-0.079	0.000	0.000	0.000	0.000
165	X	453	ASN	0	0.132	0.061	13.393	-0.074	-0.074	0.000	0.000	0.000	0.000
166	X	453	ASN	0	-0.119	0.040	18.112	0.003	0.003	0.000	0.000	0.000	0.000
167	X	454	LEU	0	0.128	-0.084	16.078	-0.021	-0.021	0.000	0.000	0.000	0.000
168	X	454	LEU	0	-0.135	0.093	15.233	0.007	0.007	0.000	0.000	0.000	0.000
169	X	455	ALA	0	0.101	-0.085	11.409	-0.013	-0.013	0.000	0.000	0.000	0.000
170	X	455	ALA	0	-0.074	0.096	10.535	-0.004	-0.004	0.000	0.000	0.000	0.000
171	X	456	LEU	0	0.082	-0.108	12.621	-0.131	-0.131	0.000	0.000	0.000	0.000
172	X	456	LEU	0	-0.075	0.090	13.785	0.005	0.005	0.000	0.000	0.000	0.000
173	X	457	LYS	0	0.134	-0.057	14.646	-0.026	-0.026	0.000	0.000	0.000	0.000
174	X	457	LYS	1	0.791	1.047	17.870	0.257	0.257	0.000	0.000	0.000	0.000
175	X	458	ASN	0	0.050	-0.119	14.740	0.044	0.044	0.000	0.000	0.000	0.000
176	X	458	ASN	0	-0.122	0.069	13.626	0.066	0.066	0.000	0.000	0.000	0.000
177	X	459	SER	0	0.031	-0.085	13.510	-0.016	-0.016	0.000	0.000	0.000	0.000
178	X	459	SER	0	-0.068	0.051	11.803	-0.010	-0.010	0.000	0.000	0.000	0.000
179	X	460	ILE	0	0.099	-0.078	14.270	-0.030	-0.030	0.000	0.000	0.000	0.000
180	X	460	ILE	0	-0.104	0.106	18.136	0.008	0.008	0.000	0.000	0.000	0.000
181	X	461	ASN	0	0.035	-0.085	17.533	0.027	0.027	0.000	0.000	0.000	0.000
182	X	461	ASN	0	-0.110	0.063	17.781	0.026	0.026	0.000	0.000	0.000	0.000
183	X	462	LYS	0	0.040	-0.099	13.995	0.065	0.065	0.000	0.000	0.000	0.000
184	X	462	LYS	1	0.790	0.982	12.481	0.913	0.913	0.000	0.000	0.000	0.000
185	X	463	LYS	0	0.018	-0.076	15.129	-0.072	-0.072	0.000	0.000	0.000	0.000
186	X	463	LYS	1	0.814	1.022	17.638	0.436	0.436	0.000	0.000	0.000	0.000
187	X	464	ASN	0	0.086	-0.078	11.512	0.064	0.064	0.000	0.000	0.000	0.000
188	X	464	ASN	0	-0.094	0.073	10.209	0.048	0.048	0.000	0.000	0.000	0.000
189	X	465	PRO	0	0.018	-0.114	11.932	0.056	0.056	0.000	0.000	0.000	0.000
190	X	466	VAL	0	0.075	-0.001	10.660	-0.316	-0.316	0.000	0.000	0.000	0.000
191	X	466	VAL	0	-0.101	0.099	10.994	0.022	0.022	0.000	0.000	0.000	0.000
192	X	467	ARG	0	0.105	-0.078	10.076	0.095	0.095	0.000	0.000	0.000	0.000
193	X	467	ARG	1	0.710	0.956	4.861	1.009	1.009	0.000	0.000	0.000	0.000
194	X	468	VAL	0	0.089	-0.103	11.489	0.035	0.035	0.000	0.000	0.000	0.000
195	X	468	VAL	0	-0.069	0.127	15.286	0.005	0.005	0.000	0.000	0.000	0.000
196	X	469	ILE	0	0.045	-0.106	14.259	-0.010	-0.010	0.000	0.000	0.000	0.000
197	X	469	ILE	0	-0.101	0.086	10.871	0.023	0.023	0.000	0.000	0.000	0.000
198	X	470	ARG	0	0.113	-0.103	15.208	0.006	0.006	0.000	0.000	0.000	0.000
199	X	470	ARG	1	0.762	1.035	19.646	0.052	0.052	0.000	0.000	0.000	0.000
200	X	471	GLY	0	-0.042	-0.144	18.980	0.020	0.020	0.000	0.000	0.000	0.000
201	X	472	ILE	0	-0.015	-0.052	20.682	-0.023	-0.023	0.000	0.000	0.000	0.000
202	X	472	ILE	0	-0.050	0.148	22.151	-0.003	-0.003	0.000	0.000	0.000	0.000
203	X	473	LYS	0	0.013	-0.099	24.054	0.015	0.015	0.000	0.000	0.000	0.000
204	X	473	LYS	1	0.981	0.998	27.816	-0.034	-0.034	0.000	0.000	0.000	0.000
205	X	484	LYS	0	0.206	0.074	22.011	0.008	0.008	0.000	0.000	0.000	0.000
206	X	484	LYS	1	0.773	1.004	23.561	-0.132	-0.132	0.000	0.000	0.000	0.000
207	X	485	ASN	0	0.031	-0.097	21.738	-0.016	-0.016	0.000	0.000	0.000	0.000
208	X	485	ASN	0	-0.174	0.022	21.089	-0.014	-0.014	0.000	0.000	0.000	0.000
209	X	486	TYR	0	0.029	-0.088	17.779	-0.013	-0.013	0.000	0.000	0.000	0.000
210	X	486	TYR	0	-0.080	0.040	17.037	0.018	0.018	0.000	0.000	0.000	0.000
211	X	487	VAL	0	0.089	-0.081	18.559	0.025	0.025	0.000	0.000	0.000	0.000
212	X	487	VAL	0	-0.024	0.140	19.296	-0.003	-0.003	0.000	0.000	0.000	0.000
213	X	488	TYR	0	0.061	-0.108	14.908	-0.003	-0.003	0.000	0.000	0.000	0.000
214	X	488	TYR	0	-0.087	0.113	12.853	-0.022	-0.022	0.000	0.000	0.000	0.000
215	X	489	ASP	0	0.081	-0.095	15.774	-0.006	-0.006	0.000	0.000	0.000	0.000
216	X	489	ASP	-1	-0.855	-0.771	17.421	-0.127	-0.127	0.000	0.000	0.000	0.000
217	X	490	GLY	0	0.081	-0.067	15.579	0.002	0.002	0.000	0.000	0.000	0.000
218	X	491	LEU	0	0.044	-0.021	13.987	0.004	0.004	0.000	0.000	0.000	0.000
219	X	491	LEU	0	-0.056	0.106	11.550	-0.022	-0.022	0.000	0.000	0.000	0.000
220	X	492	TYR	0	0.011	-0.098	14.723	0.058	0.058	0.000	0.000	0.000	0.000
221	X	492	TYR	0	-0.042	0.078	16.066	0.010	0.010	0.000	0.000	0.000	0.000
222	X	493	LEU	0	0.050	-0.115	15.208	-0.110	-0.110	0.000	0.000	0.000	0.000
223	X	493	LEU	0	-0.047	0.123	15.729	0.004	0.004	0.000	0.000	0.000	0.000
224	X	494	VAL	0	0.096	-0.104	16.727	0.063	0.063	0.000	0.000	0.000	0.000
225	X	494	VAL	0	-0.082	0.103	15.328	-0.005	-0.005	0.000	0.000	0.000	0.000
226	X	495	GLU	0	0.070	-0.101	18.172	-0.034	-0.034	0.000	0.000	0.000	0.000
227	X	495	GLU	-1	-0.868	-0.785	22.064	-0.236	-0.236	0.000	0.000	0.000	0.000
228	X	496	GLU	0	0.048	-0.113	21.745	-0.009	-0.009	0.000	0.000	0.000	0.000
229	X	496	GLU	-1	-0.904	-0.799	24.425	-0.182	-0.182	0.000	0.000	0.000	0.000
230	X	497	TYR	0	0.016	-0.088	21.795	-0.009	-0.009	0.000	0.000	0.000	0.000
231	X	497	TYR	0	-0.107	0.010	21.014	-0.015	-0.015	0.000	0.000	0.000	0.000
232	X	498	TRP	0	0.062	-0.076	23.034	-0.003	-0.003	0.000	0.000	0.000	0.000
233	X	498	TRP	0	-0.103	0.060	26.597	-0.004	-0.004	0.000	0.000	0.000	0.000
234	X	499	GLU	0	0.103	-0.113	25.123	-0.003	-0.003	0.000	0.000	0.000	0.000
235	X	499	GLU	-1	-0.921	-0.800	25.540	-0.132	-0.132	0.000	0.000	0.000	0.000
236	X	500	GLU	0	0.052	-0.131	27.486	-0.001	-0.001	0.000	0.000	0.000	0.000
237	X	500	GLU	-1	-0.899	-0.805	28.131	-0.076	-0.076	0.000	0.000	0.000	0.000
238	X	501	THR	0	0.025	-0.111	29.941	0.004	0.004	0.000	0.000	0.000	0.000
239	X	501	THR	0	-0.042	0.103	33.396	-0.002	-0.002	0.000	0.000	0.000	0.000
240	X	502	GLY	0	0.004	-0.087	31.822	0.001	0.001	0.000	0.000	0.000	0.000
241	X	503	SER	0	0.079	0.037	32.894	-0.001	-0.001	0.000	0.000	0.000	0.000
242	X	503	SER	0	-0.034	0.061	35.668	0.000	0.000	0.000	0.000	0.000	0.000
243	X	504	HIS	0	0.034	-0.088	34.411	0.002	0.002	0.000	0.000	0.000	0.000
244	X	504	HIS	0	-0.094	0.085	30.008	0.000	0.000	0.000	0.000	0.000	0.000
245	X	505	GLY	0	0.012	-0.097	35.537	0.003	0.003	0.000	0.000	0.000	0.000
246	X	506	LYS	0	0.033	-0.015	31.577	-0.004	-0.004	0.000	0.000	0.000	0.000
247	X	506	LYS	1	0.749	0.998	30.693	0.011	0.011	0.000	0.000	0.000	0.000
248	X	507	LEU	0	0.184	-0.081	28.544	0.001	0.001	0.000	0.000	0.000	0.000
249	X	507	LEU	0	-0.107	0.116	26.533	0.002	0.002	0.000	0.000	0.000	0.000
250	X	508	VAL	0	0.041	-0.114	25.803	0.010	0.010	0.000	0.000	0.000	0.000
251	X	508	VAL	0	-0.078	0.086	25.533	0.003	0.003	0.000	0.000	0.000	0.000
252	X	509	PHE	0	0.105	-0.075	22.536	-0.002	-0.002	0.000	0.000	0.000	0.000
253	X	509	PHE	0	-0.092	0.077	21.851	-0.003	-0.003	0.000	0.000	0.000	0.000
254	X	510	LYS	0	0.025	-0.125	23.033	0.016	0.016	0.000	0.000	0.000	0.000
255	X	510	LYS	1	0.852	1.075	24.443	0.066	0.066	0.000	0.000	0.000	0.000
256	X	511	PHE	0	0.101	-0.064	19.578	-0.005	-0.005	0.000	0.000	0.000	0.000
257	X	511	PHE	0	-0.119	0.067	18.870	-0.008	-0.008	0.000	0.000	0.000	0.000
258	X	512	LYS	0	0.146	-0.069	21.068	0.012	0.012	0.000	0.000	0.000	0.000
259	X	512	LYS	1	0.706	0.982	23.669	0.207	0.207	0.000	0.000	0.000	0.000
260	X	513	LEU	0	0.000	-0.128	19.220	-0.028	-0.028	0.000	0.000	0.000	0.000
261	X	513	LEU	0	-0.055	0.091	16.061	-0.003	-0.003	0.000	0.000	0.000	0.000
262	X	514	ARG	0	0.121	-0.088	20.161	0.037	0.037	0.000	0.000	0.000	0.000
263	X	514	ARG	1	0.709	0.960	22.062	0.219	0.219	0.000	0.000	0.000	0.000
264	X	515	ARG	0	0.103	-0.096	19.306	-0.057	-0.057	0.000	0.000	0.000	0.000
265	X	515	ARG	1	0.686	0.988	19.459	0.180	0.180	0.000	0.000	0.000	0.000
266	X	516	ILE	0	0.062	-0.122	18.804	0.031	0.031	0.000	0.000	0.000	0.000
267	X	516	ILE	0	-0.102	0.107	16.198	-0.009	-0.009	0.000	0.000	0.000	0.000
268	X	517	PRO	0	-0.005	-0.111	20.108	0.018	0.018	0.000	0.000	0.000	0.000
269	X	518	GLY	0	0.010	0.000	22.148	-0.024	-0.024	0.000	0.000	0.000	0.000
270	X	519	GLN	0	0.085	-0.003	20.292	0.009	0.009	0.000	0.000	0.000	0.000
271	X	519	GLN	0	-0.118	0.082	17.034	-0.019	-0.019	0.000	0.000	0.000	0.000
272	X	520	PRO	0	0.006	-0.085	20.663	0.011	0.011	0.000	0.000	0.000	0.000
273	X	521	GLU	0	0.114	0.025	22.720	-0.016	-0.016	0.000	0.000	0.000	0.000
274	X	521	GLU	-1	-0.992	-0.843	26.846	-0.090	-0.090	0.000	0.000	0.000	0.000
275	X	522	LEU	0	0.035	-0.156	23.590	0.005	0.005	0.000	0.000	0.000	0.000
276	X	522	LEU	0	-0.100	0.127	20.219	0.003	0.003	0.000	0.000	0.000	0.000
277	X	523	PRO	0	0.020	-0.089	24.951	0.000	0.000	0.000	0.000	0.000	0.000
278	X	524	TRP	0	-0.088	-0.029	26.795	0.004	0.004	0.000	0.000	0.000	0.000
279	X	524	TRP	0	0.087	0.044	24.997	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(X:362:GLN)