FMO DATABASE

FMODB ID: 4LYMN

Calculation Name: 3C4R-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C4R

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1015094.784313
FMO2-HF: Nuclear repulsion	965130.876691
FMO2-HF: Total energy	-49963.907623
FMO2-MP2: Total energy	-50108.702333

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.
2.874	4.565	-0.024	-0.674	-0.992	0

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 : 0 / q_Mulliken : 0.150 / q_NPA : 0.055

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].
4	A	3	ILE	0	-0.043	0.128	3.515	-0.360	-0.224	-0.003	0.090	-0.223
5	A	4	LYS	0	0.064	-0.093	3.829	0.579	2.005	-0.017	-0.734	-0.676
6	A	4	LYS	1	0.877	1.078	5.421	0.282	0.282	0.000	0.000	0.000
7	A	5	HIS	0	0.155	-0.069	5.776	-0.080	-0.080	0.000	0.000	0.000
8	A	5	HIS	0	-0.055	0.120	8.575	0.091	0.091	0.000	0.000	0.000
9	A	6	GLU	0	0.068	-0.129	8.632	-0.046	-0.046	0.000	0.000	0.000
10	A	6	GLU	-1	-0.925	-0.818	9.549	-0.050	-0.050	0.000	0.000	0.000
11	A	7	HIS	0	0.114	-0.119	9.310	0.068	0.068	0.000	0.000	0.000
12	A	7	HIS	0	-0.092	0.093	8.466	-0.198	-0.198	0.000	0.000	0.000
13	A	8	ILE	0	0.058	-0.120	9.691	-0.109	-0.109	0.000	0.000	0.000
14	A	8	ILE	0	-0.052	0.115	7.223	-0.004	-0.004	0.000	0.000	0.000
15	A	9	ARG	0	0.084	-0.075	10.864	0.007	0.007	0.000	0.000	0.000
16	A	9	ARG	1	0.776	1.025	13.658	-0.048	-0.048	0.000	0.000	0.000
17	A	10	MET	0	0.024	-0.103	13.661	0.027	0.027	0.000	0.000	0.000
18	A	10	MET	0	-0.091	0.090	13.711	-0.015	-0.015	0.000	0.000	0.000
19	A	11	ALA	0	0.097	-0.107	13.761	0.031	0.031	0.000	0.000	0.000
20	A	11	ALA	0	-0.051	0.122	13.332	-0.016	-0.016	0.000	0.000	0.000
21	A	12	MET	0	0.064	-0.113	14.765	-0.002	-0.002	0.000	0.000	0.000
22	A	12	MET	0	-0.123	0.099	14.267	0.000	0.000	0.000	0.000	0.000
23	A	13	ASN	0	0.133	-0.057	16.519	0.015	0.015	0.000	0.000	0.000
24	A	13	ASN	0	-0.108	0.062	18.421	0.014	0.014	0.000	0.000	0.000
25	A	14	ALA	0	0.110	-0.088	18.368	0.020	0.020	0.000	0.000	0.000
26	A	14	ALA	0	-0.107	0.089	18.318	-0.007	-0.007	0.000	0.000	0.000
27	A	15	TRP	0	0.047	-0.123	18.877	0.004	0.004	0.000	0.000	0.000
28	A	15	TRP	0	-0.080	0.110	16.759	-0.008	-0.008	0.000	0.000	0.000
29	A	16	ALA	0	0.104	-0.109	20.304	0.003	0.003	0.000	0.000	0.000
30	A	16	ALA	0	-0.083	0.120	21.471	0.003	0.003	0.000	0.000	0.000
31	A	17	HIS	0	0.042	-0.081	22.691	0.011	0.011	0.000	0.000	0.000
32	A	17	HIS	0	-0.120	0.053	24.025	0.001	0.001	0.000	0.000	0.000
33	A	18	PRO	0	-0.098	-0.138	23.997	0.005	0.005	0.000	0.000	0.000
34	A	19	ASP	0	0.073	0.022	26.569	0.004	0.004	0.000	0.000	0.000
35	A	19	ASP	-1	-0.985	-0.854	27.674	-0.053	-0.053	0.000	0.000	0.000
36	A	20	GLY	0	0.021	-0.112	26.864	0.008	0.008	0.000	0.000	0.000
37	A	21	GLU	0	0.115	-0.077	23.562	-0.010	-0.010	0.000	0.000	0.000
38	A	21	GLU	-1	-0.965	-0.804	22.818	0.016	0.016	0.000	0.000	0.000
39	A	22	LYS	0	0.047	-0.108	23.817	0.006	0.006	0.000	0.000	0.000
40	A	22	LYS	1	0.895	1.070	27.885	0.002	0.002	0.000	0.000	0.000
41	A	23	VAL	0	0.034	-0.093	24.880	0.009	0.009	0.000	0.000	0.000
42	A	23	VAL	0	-0.027	0.125	23.973	-0.001	-0.001	0.000	0.000	0.000
43	A	24	PRO	0	0.038	-0.069	19.432	0.001	0.001	0.000	0.000	0.000
44	A	25	ALA	0	0.130	0.016	20.639	0.001	0.001	0.000	0.000	0.000
45	A	25	ALA	0	-0.035	0.135	22.643	0.002	0.002	0.000	0.000	0.000
46	A	26	ALA	0	0.096	-0.057	22.151	0.014	0.014	0.000	0.000	0.000
47	A	26	ALA	0	-0.062	0.114	25.391	-0.001	-0.001	0.000	0.000	0.000
48	A	27	GLU	0	-0.008	-0.138	21.568	0.010	0.010	0.000	0.000	0.000
49	A	27	GLU	-1	-0.964	-0.833	20.864	-0.058	-0.058	0.000	0.000	0.000
50	A	28	ILE	0	0.104	-0.093	18.409	-0.009	-0.009	0.000	0.000	0.000
51	A	28	ILE	0	-0.095	0.080	16.744	0.005	0.005	0.000	0.000	0.000
52	A	29	THR	0	0.034	-0.098	19.113	0.015	0.015	0.000	0.000	0.000
53	A	29	THR	0	-0.100	-0.015	22.803	0.006	0.006	0.000	0.000	0.000
54	A	30	ARG	0	0.121	-0.082	21.862	0.013	0.013	0.000	0.000	0.000
55	A	30	ARG	1	0.801	1.051	22.912	0.035	0.035	0.000	0.000	0.000
56	A	31	ALA	0	0.104	-0.087	18.714	0.003	0.003	0.000	0.000	0.000
57	A	31	ALA	0	-0.093	0.108	17.954	-0.004	-0.004	0.000	0.000	0.000
58	A	32	TYR	0	0.112	-0.078	18.471	0.000	0.000	0.000	0.000	0.000
59	A	32	TYR	0	-0.129	0.066	18.060	-0.003	-0.003	0.000	0.000	0.000
60	A	33	PHE	0	0.023	-0.138	19.465	0.014	0.014	0.000	0.000	0.000
61	A	33	PHE	0	-0.085	0.105	24.184	0.001	0.001	0.000	0.000	0.000
62	A	34	GLU	0	0.076	-0.087	22.022	0.005	0.005	0.000	0.000	0.000
63	A	34	GLU	-1	-0.995	-0.854	21.247	-0.039	-0.039	0.000	0.000	0.000
64	A	35	LEU	0	0.000	-0.135	18.230	-0.009	-0.009	0.000	0.000	0.000
65	A	35	LEU	0	-0.101	0.092	15.683	-0.004	-0.004	0.000	0.000	0.000
66	A	36	GLY	0	-0.008	-0.090	19.704	0.010	0.010	0.000	0.000	0.000
67	A	37	MET	0	0.049	-0.012	18.386	0.008	0.008	0.000	0.000	0.000
68	A	37	MET	0	-0.095	0.096	14.566	-0.013	-0.013	0.000	0.000	0.000
69	A	38	THR	0	-0.008	-0.077	19.406	-0.014	-0.014	0.000	0.000	0.000
70	A	38	THR	0	-0.033	0.060	20.882	0.009	0.009	0.000	0.000	0.000
71	A	39	PHE	0	0.126	-0.072	17.762	-0.016	-0.016	0.000	0.000	0.000
72	A	39	PHE	0	-0.089	0.100	14.397	-0.010	-0.010	0.000	0.000	0.000
73	A	40	PRO	0	-0.039	-0.128	15.479	0.025	0.025	0.000	0.000	0.000
74	A	41	GLU	0	0.119	0.019	18.324	-0.011	-0.011	0.000	0.000	0.000
75	A	41	GLU	-1	-1.031	-0.863	22.815	0.123	0.123	0.000	0.000	0.000
76	A	42	LEU	0	0.078	-0.137	21.999	0.005	0.005	0.000	0.000	0.000
77	A	42	LEU	0	-0.086	0.124	19.870	-0.002	-0.002	0.000	0.000	0.000
78	A	43	TYR	0	0.072	-0.089	23.164	-0.001	-0.001	0.000	0.000	0.000
79	A	43	TYR	0	-0.117	0.059	27.417	0.001	0.001	0.000	0.000	0.000
80	A	44	ASP	0	0.124	-0.062	26.919	-0.004	-0.004	0.000	0.000	0.000
81	A	44	ASP	-1	-0.855	-0.803	27.853	0.050	0.050	0.000	0.000	0.000
82	A	45	ASP	0	0.115	-0.099	28.283	0.003	0.003	0.000	0.000	0.000
83	A	45	ASP	-1	-0.965	-0.844	29.267	0.020	0.020	0.000	0.000	0.000
84	A	46	SER	0	-0.098	-0.103	31.104	-0.004	-0.004	0.000	0.000	0.000
85	A	46	SER	0	-0.034	0.072	32.340	0.000	0.000	0.000	0.000	0.000
86	A	47	HIS	0	0.072	-0.132	31.732	0.002	0.002	0.000	0.000	0.000
87	A	47	HIS	0	-0.199	0.052	30.507	0.003	0.003	0.000	0.000	0.000
88	A	48	PRO	0	0.008	-0.097	33.139	-0.002	-0.002	0.000	0.000	0.000
89	A	49	GLU	0	0.179	0.028	33.043	-0.003	-0.003	0.000	0.000	0.000
90	A	49	GLU	-1	-1.047	-0.875	31.883	0.028	0.028	0.000	0.000	0.000
91	A	50	ALA	0	0.079	-0.136	29.419	0.003	0.003	0.000	0.000	0.000
92	A	50	ALA	0	-0.053	0.138	28.952	-0.001	-0.001	0.000	0.000	0.000
93	A	51	LEU	0	0.139	-0.089	27.340	0.008	0.008	0.000	0.000	0.000
94	A	51	LEU	0	-0.080	0.129	26.420	-0.001	-0.001	0.000	0.000	0.000
95	A	52	ALA	0	0.108	-0.115	27.145	0.002	0.002	0.000	0.000	0.000
96	A	52	ALA	0	-0.064	0.125	30.758	0.000	0.000	0.000	0.000	0.000
97	A	53	ARG	0	0.056	-0.108	27.794	0.001	0.001	0.000	0.000	0.000
98	A	53	ARG	1	0.831	1.055	27.828	-0.056	-0.056	0.000	0.000	0.000
99	A	54	ASN	0	0.077	-0.120	24.029	0.012	0.012	0.000	0.000	0.000
100	A	54	ASN	0	-0.067	0.105	23.479	0.010	0.010	0.000	0.000	0.000
101	A	55	THR	0	0.042	-0.081	22.703	0.014	0.014	0.000	0.000	0.000
102	A	55	THR	0	-0.032	0.081	24.262	-0.005	-0.005	0.000	0.000	0.000
103	A	56	GLN	0	0.167	-0.067	23.022	0.001	0.001	0.000	0.000	0.000
104	A	56	GLN	0	-0.137	0.079	25.236	0.002	0.002	0.000	0.000	0.000
105	A	57	LYS	0	-0.028	-0.131	22.316	0.004	0.004	0.000	0.000	0.000
106	A	57	LYS	1	0.791	1.036	21.461	-0.139	-0.139	0.000	0.000	0.000
107	A	58	ILE	0	0.080	-0.091	18.597	0.025	0.025	0.000	0.000	0.000
108	A	58	ILE	0	-0.049	0.122	17.545	0.000	0.000	0.000	0.000	0.000
109	A	59	PHE	0	0.075	-0.128	17.996	0.025	0.025	0.000	0.000	0.000
110	A	59	PHE	0	-0.006	0.157	19.521	-0.001	-0.001	0.000	0.000	0.000
111	A	60	ARG	0	0.204	-0.054	19.710	-0.007	-0.007	0.000	0.000	0.000
112	A	60	ARG	1	0.835	1.060	20.985	-0.106	-0.106	0.000	0.000	0.000
113	A	61	TRP	0	-0.001	-0.154	16.306	-0.004	-0.004	0.000	0.000	0.000
114	A	61	TRP	0	-0.083	0.098	15.318	0.009	0.009	0.000	0.000	0.000
115	A	62	VAL	0	0.070	-0.092	14.791	0.040	0.040	0.000	0.000	0.000
116	A	62	VAL	0	-0.073	0.117	15.084	-0.005	-0.005	0.000	0.000	0.000
117	A	63	GLU	0	0.087	-0.128	15.546	-0.011	-0.011	0.000	0.000	0.000
118	A	63	GLU	-1	-1.004	-0.832	19.660	0.054	0.054	0.000	0.000	0.000
119	A	64	LYS	0	-0.023	-0.109	17.060	-0.019	-0.019	0.000	0.000	0.000
120	A	64	LYS	1	0.863	1.060	17.122	-0.093	-0.093	0.000	0.000	0.000
121	A	65	ASP	0	0.125	-0.095	13.594	0.018	0.018	0.000	0.000	0.000
122	A	65	ASP	-1	-0.934	-0.818	13.066	0.117	0.117	0.000	0.000	0.000
123	A	66	THR	0	0.012	-0.079	13.935	0.019	0.019	0.000	0.000	0.000
124	A	66	THR	0	-0.038	0.039	16.886	0.004	0.004	0.000	0.000	0.000
125	A	67	PRO	0	0.059	-0.081	12.668	0.026	0.026	0.000	0.000	0.000
126	A	68	ASP	0	0.163	0.068	13.013	0.091	0.091	0.000	0.000	0.000
127	A	68	ASP	-1	-0.936	-0.847	17.145	0.262	0.262	0.000	0.000	0.000
128	A	69	ALA	0	0.124	-0.104	14.701	0.038	0.038	0.000	0.000	0.000
129	A	69	ALA	0	-0.112	0.112	14.845	-0.013	-0.013	0.000	0.000	0.000
130	A	70	VAL	0	0.070	-0.112	10.423	-0.018	-0.018	0.000	0.000	0.000
131	A	70	VAL	0	-0.102	0.094	8.499	0.016	0.016	0.000	0.000	0.000
132	A	71	GLU	0	0.089	-0.130	9.913	0.221	0.221	0.000	0.000	0.000
133	A	71	GLU	-1	-1.005	-0.834	11.700	0.517	0.517	0.000	0.000	0.000
134	A	72	LYS	0	0.091	-0.088	11.169	0.080	0.080	0.000	0.000	0.000
135	A	72	LYS	1	0.759	1.020	14.936	-0.296	-0.296	0.000	0.000	0.000
136	A	73	ILE	0	0.100	-0.086	11.701	-0.035	-0.035	0.000	0.000	0.000
137	A	73	ILE	0	-0.095	0.089	10.383	-0.013	-0.013	0.000	0.000	0.000
138	A	74	GLN	0	0.015	-0.123	8.263	-0.173	-0.173	0.000	0.000	0.000
139	A	74	GLN	0	-0.091	0.075	5.406	1.199	1.242	-0.001	-0.001	-0.040
140	A	75	ALA	0	0.121	-0.096	8.944	0.014	0.014	0.000	0.000	0.000
141	A	75	ALA	0	-0.079	0.117	12.742	-0.018	-0.018	0.000	0.000	0.000
142	A	76	LEU	0	0.099	-0.098	11.786	-0.075	-0.075	0.000	0.000	0.000
143	A	76	LEU	0	-0.115	0.101	13.593	-0.010	-0.010	0.000	0.000	0.000
144	A	77	LEU	0	0.048	-0.139	8.769	-0.163	-0.163	0.000	0.000	0.000
145	A	77	LEU	0	-0.099	0.117	6.154	-0.010	-0.010	0.000	0.000	0.000
146	A	78	PRO	0	0.017	-0.094	10.133	-0.176	-0.176	0.000	0.000	0.000
147	A	79	ALA	0	0.150	0.008	11.817	-0.079	-0.079	0.000	0.000	0.000
148	A	79	ALA	0	-0.033	0.131	15.648	0.006	0.006	0.000	0.000	0.000
149	A	80	ILE	0	0.047	-0.100	12.948	-0.029	-0.029	0.000	0.000	0.000
150	A	80	ILE	0	-0.117	0.072	11.943	-0.004	-0.004	0.000	0.000	0.000
151	A	81	GLU	0	0.033	-0.136	11.309	-0.015	-0.015	0.000	0.000	0.000
152	A	81	GLU	-1	-1.024	-0.869	7.947	-0.796	-0.796	0.000	0.000	0.000
153	A	82	LYS	0	0.052	-0.105	12.525	-0.042	-0.042	0.000	0.000	0.000
154	A	82	LYS	1	0.795	1.042	15.445	0.072	0.072	0.000	0.000	0.000
155	A	83	SER	0	-0.031	-0.118	15.740	-0.006	-0.006	0.000	0.000	0.000
156	A	83	SER	0	-0.055	0.083	17.129	0.006	0.006	0.000	0.000	0.000
157	A	84	MET	0	0.172	-0.056	15.569	0.020	0.020	0.000	0.000	0.000
158	A	84	MET	0	-0.137	0.088	13.796	-0.029	-0.029	0.000	0.000	0.000
159	A	85	PRO	0	-0.040	-0.114	16.910	-0.025	-0.025	0.000	0.000	0.000
160	A	86	PRO	0	0.121	0.036	16.103	-0.035	-0.035	0.000	0.000	0.000
161	A	87	LEU	0	0.120	-0.006	15.545	-0.061	-0.061	0.000	0.000	0.000
162	A	87	LEU	0	-0.088	0.108	17.663	0.006	0.006	0.000	0.000	0.000
163	A	88	LEU	0	-0.033	-0.150	16.043	-0.039	-0.039	0.000	0.000	0.000
164	A	88	LEU	0	-0.045	0.120	16.003	0.000	0.000	0.000	0.000	0.000
165	A	89	VAL	0	0.175	-0.087	12.270	-0.044	-0.044	0.000	0.000	0.000
166	A	89	VAL	0	-0.066	0.128	10.823	-0.014	-0.014	0.000	0.000	0.000
167	A	90	ALA	0	0.098	-0.115	11.140	-0.191	-0.191	0.000	0.000	0.000
168	A	90	ALA	0	-0.096	0.106	14.227	0.015	0.015	0.000	0.000	0.000
169	A	91	ARG	0	0.105	-0.085	12.073	-0.100	-0.100	0.000	0.000	0.000
170	A	91	ARG	1	0.788	1.018	14.823	0.259	0.259	0.000	0.000	0.000
171	A	92	MET	0	0.144	-0.043	10.875	-0.042	-0.042	0.000	0.000	0.000
172	A	92	MET	0	-0.083	0.117	8.813	0.055	0.055	0.000	0.000	0.000
173	A	93	ARG	0	-0.019	-0.118	7.511	-0.083	-0.083	0.000	0.000	0.000
174	A	93	ARG	1	0.833	1.046	6.187	1.432	1.432	0.000	0.000	0.000
175	A	94	SER	0	0.038	-0.119	8.188	-0.225	-0.225	0.000	0.000	0.000
176	A	94	SER	0	-0.036	0.067	12.073	0.060	0.060	0.000	0.000	0.000
177	A	95	HIS	0	0.033	-0.121	9.306	0.069	0.069	0.000	0.000	0.000
178	A	95	HIS	0	-0.109	0.089	8.440	0.108	0.108	0.000	0.000	0.000
179	A	96	SER	0	0.007	-0.073	4.975	0.278	0.315	-0.002	-0.003	-0.031
180	A	96	SER	0	-0.058	0.060	4.249	0.132	0.181	-0.001	-0.026	-0.022
181	A	97	SER	0	0.018	-0.075	6.409	0.096	0.096	0.000	0.000	0.000
182	A	97	SER	0	-0.041	0.062	7.392	0.063	0.063	0.000	0.000	0.000
183	A	98	ALA	0	0.146	-0.085	8.643	0.015	0.015	0.000	0.000	0.000
184	A	98	ALA	0	-0.050	0.130	12.793	0.016	0.016	0.000	0.000	0.000
185	A	99	TYR	0	0.136	-0.064	11.954	0.057	0.057	0.000	0.000	0.000
186	A	99	TYR	0	-0.084	0.095	11.565	0.005	0.005	0.000	0.000	0.000
187	A	100	PHE	0	0.091	-0.114	11.184	0.097	0.097	0.000	0.000	0.000
188	A	100	PHE	0	-0.127	0.098	8.607	-0.055	-0.055	0.000	0.000	0.000
189	A	101	ARG	0	0.223	-0.068	12.441	0.038	0.038	0.000	0.000	0.000
190	A	101	ARG	1	0.810	1.059	12.775	0.347	0.347	0.000	0.000	0.000
191	A	102	GLU	0	-0.024	-0.162	14.204	0.044	0.044	0.000	0.000	0.000
192	A	102	GLU	-1	-0.990	-0.839	16.298	-0.295	-0.295	0.000	0.000	0.000
193	A	103	LEU	0	0.061	-0.096	15.882	0.056	0.056	0.000	0.000	0.000
194	A	103	LEU	0	-0.080	0.123	14.961	-0.004	-0.004	0.000	0.000	0.000
195	A	104	VAL	0	0.086	-0.117	16.248	0.045	0.045	0.000	0.000	0.000
196	A	104	VAL	0	-0.055	0.114	14.969	-0.001	-0.001	0.000	0.000	0.000
197	A	105	GLU	0	0.086	-0.097	17.787	0.033	0.033	0.000	0.000	0.000
198	A	105	GLU	-1	-0.966	-0.826	17.748	-0.287	-0.287	0.000	0.000	0.000
199	A	106	THR	0	0.000	-0.123	20.212	0.029	0.029	0.000	0.000	0.000
200	A	106	THR	0	-0.048	0.050	20.492	0.007	0.007	0.000	0.000	0.000
201	A	107	ARG	0	0.087	-0.065	20.986	0.025	0.025	0.000	0.000	0.000
202	A	107	ARG	1	0.842	1.067	20.558	0.177	0.177	0.000	0.000	0.000
203	A	108	GLU	0	0.069	-0.114	22.125	0.017	0.017	0.000	0.000	0.000
204	A	108	GLU	-1	-0.926	-0.836	21.267	-0.204	-0.204	0.000	0.000	0.000
205	A	109	ARG	0	0.025	-0.087	23.927	0.015	0.015	0.000	0.000	0.000
206	A	109	ARG	1	0.883	1.052	24.060	0.161	0.161	0.000	0.000	0.000
207	A	110	LEU	0	0.117	-0.064	25.801	0.013	0.013	0.000	0.000	0.000
208	A	110	LEU	0	-0.128	0.086	25.711	-0.002	-0.002	0.000	0.000	0.000
209	A	111	VAL	0	0.124	-0.086	26.673	0.011	0.011	0.000	0.000	0.000
210	A	111	VAL	0	-0.105	0.076	25.665	-0.002	-0.002	0.000	0.000	0.000
211	A	112	ARG	0	0.119	-0.046	28.194	0.009	0.009	0.000	0.000	0.000
212	A	112	ARG	1	0.830	1.021	25.664	0.132	0.132	0.000	0.000	0.000
213	A	113	ASP	0	0.159	-0.074	30.068	0.008	0.008	0.000	0.000	0.000
214	A	113	ASP	-1	-1.033	-0.861	30.877	-0.111	-0.111	0.000	0.000	0.000
215	A	114	ALA	0	0.068	-0.114	31.299	0.008	0.008	0.000	0.000	0.000
216	A	114	ALA	0	-0.097	0.113	31.449	-0.001	-0.001	0.000	0.000	0.000
217	A	115	ASP	0	0.068	-0.123	32.275	0.007	0.007	0.000	0.000	0.000
218	A	115	ASP	-1	-0.994	-0.855	31.129	-0.099	-0.099	0.000	0.000	0.000
219	A	116	ASP	0	0.063	-0.139	33.966	0.007	0.007	0.000	0.000	0.000
220	A	116	ASP	-1	-1.041	-0.849	34.537	-0.085	-0.085	0.000	0.000	0.000
221	A	117	PHE	0	0.154	-0.074	35.846	0.006	0.006	0.000	0.000	0.000
222	A	117	PHE	0	-0.148	0.071	36.491	0.000	0.000	0.000	0.000	0.000
223	A	118	VAL	0	0.058	-0.125	37.008	0.005	0.005	0.000	0.000	0.000
224	A	118	VAL	0	-0.096	0.102	36.405	0.000	0.000	0.000	0.000	0.000
225	A	119	ALA	0	0.105	-0.071	38.263	0.005	0.005	0.000	0.000	0.000
226	A	119	ALA	0	-0.067	0.093	38.611	0.000	0.000	0.000	0.000	0.000
227	A	120	VAL	0	0.021	-0.131	40.079	0.004	0.004	0.000	0.000	0.000
228	A	120	VAL	0	-0.093	0.111	40.166	0.000	0.000	0.000	0.000	0.000
229	A	121	ALA	0	0.115	-0.102	41.577	0.004	0.004	0.000	0.000	0.000
230	A	121	ALA	0	-0.089	0.099	42.005	0.000	0.000	0.000	0.000	0.000
231	A	122	ILE	0	0.017	-0.112	42.791	0.003	0.003	0.000	0.000	0.000
232	A	122	ILE	0	-0.110	0.074	41.544	0.000	0.000	0.000	0.000	0.000
233	A	123	ALA	0	0.046	-0.122	44.340	0.003	0.003	0.000	0.000	0.000
234	A	123	ALA	0	-0.093	0.099	44.978	0.000	0.000	0.000	0.000	0.000
235	A	124	GLY	0	-0.086	-0.111	46.135	0.002	0.002	0.000	0.000	0.000
236	A	125	PHE	0	-0.029	0.007	47.619	0.003	0.003	0.000	0.000	0.000
237	A	125	PHE	0	-0.024	-0.020	47.932	0.000	0.000	0.000	0.000	0.000

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