FMO DATABASE

FMODB ID: QNL9Y

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	OptHSide
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	-1014948.837741
FMO2-HF: Nuclear repulsion	964982.616059
FMO2-HF: Total energy	-49966.221681
FMO2-MP2: Total energy	-50110.996216

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.
-1.616	0.867	-0.021	-1.211	-1.25	0.003

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 : 0.172 / q_NPA : 0.075

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	3	ILE	0	-0.047	0.126	3.554	-0.394	-0.157	-0.001	0.026	-0.262	0.000
5	A	4	LYS	0	0.109	-0.122	3.829	-1.035	0.877	-0.017	-1.062	-0.833	0.002
6	A	4	LYS	1	0.794	1.066	5.565	0.519	0.519	0.000	0.000	0.000	0.000
7	A	5	HIS	0	0.153	-0.069	5.912	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	5	HIS	0	-0.075	0.128	8.620	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	6	GLU	0	0.073	-0.108	8.749	0.010	0.010	0.000	0.000	0.000	0.000
10	A	6	GLU	-1	-0.861	-0.800	9.494	-0.581	-0.581	0.000	0.000	0.000	0.000
11	A	7	HIS	0	0.098	-0.114	9.441	0.216	0.216	0.000	0.000	0.000	0.000
12	A	7	HIS	0	-0.087	0.082	8.465	-0.256	-0.256	0.000	0.000	0.000	0.000
13	A	8	ILE	0	0.054	-0.106	9.664	0.029	0.029	0.000	0.000	0.000	0.000
14	A	8	ILE	0	-0.058	0.109	6.418	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	9	ARG	0	0.102	-0.068	10.590	0.088	0.088	0.000	0.000	0.000	0.000
16	A	9	ARG	1	0.729	0.973	13.550	0.419	0.419	0.000	0.000	0.000	0.000
17	A	10	MET	0	0.041	-0.105	13.727	0.086	0.086	0.000	0.000	0.000	0.000
18	A	10	MET	0	-0.085	0.092	13.717	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	11	ALA	0	0.084	-0.092	13.761	0.119	0.119	0.000	0.000	0.000	0.000
20	A	11	ALA	0	-0.048	0.109	13.277	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	12	MET	0	0.077	-0.113	14.576	0.059	0.059	0.000	0.000	0.000	0.000
22	A	12	MET	0	-0.126	0.097	13.806	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	13	ASN	0	0.150	-0.050	16.202	0.051	0.051	0.000	0.000	0.000	0.000
24	A	13	ASN	0	-0.131	0.055	18.660	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	14	ALA	0	0.104	-0.078	18.366	0.057	0.057	0.000	0.000	0.000	0.000
26	A	14	ALA	0	-0.107	0.076	18.281	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	15	TRP	0	0.052	-0.105	18.871	0.046	0.046	0.000	0.000	0.000	0.000
28	A	15	TRP	0	-0.079	0.096	16.742	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	16	ALA	0	0.097	-0.098	20.339	0.022	0.022	0.000	0.000	0.000	0.000
30	A	16	ALA	0	-0.084	0.099	21.011	0.000	0.000	0.000	0.000	0.000	0.000
31	A	17	HIS	0	0.051	-0.070	22.405	0.029	0.029	0.000	0.000	0.000	0.000
32	A	17	HIS	0	-0.128	0.050	23.986	0.005	0.005	0.000	0.000	0.000	0.000
33	A	18	PRO	0	-0.093	-0.146	24.046	0.020	0.020	0.000	0.000	0.000	0.000
34	A	19	ASP	0	0.051	0.027	26.534	0.016	0.016	0.000	0.000	0.000	0.000
35	A	19	ASP	-1	-0.977	-0.858	27.608	-0.218	-0.218	0.000	0.000	0.000	0.000
36	A	20	GLY	0	0.028	-0.112	26.426	0.014	0.014	0.000	0.000	0.000	0.000
37	A	21	GLU	0	0.120	-0.067	22.927	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	21	GLU	-1	-0.967	-0.824	22.499	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	22	LYS	0	0.022	-0.103	23.136	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	22	LYS	1	0.899	1.070	27.166	0.174	0.174	0.000	0.000	0.000	0.000
41	A	23	VAL	0	0.073	-0.086	24.643	0.007	0.007	0.000	0.000	0.000	0.000
42	A	23	VAL	0	-0.046	0.141	23.516	0.000	0.000	0.000	0.000	0.000	0.000
43	A	24	PRO	0	0.049	-0.093	19.000	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	25	ALA	0	0.108	0.033	20.302	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	25	ALA	0	-0.044	0.113	21.740	0.005	0.005	0.000	0.000	0.000	0.000
46	A	26	ALA	0	0.093	-0.087	21.505	0.002	0.002	0.000	0.000	0.000	0.000
47	A	26	ALA	0	-0.051	0.110	25.220	0.004	0.004	0.000	0.000	0.000	0.000
48	A	27	GLU	0	0.006	-0.119	21.716	0.023	0.023	0.000	0.000	0.000	0.000
49	A	27	GLU	-1	-0.936	-0.825	21.059	-0.282	-0.282	0.000	0.000	0.000	0.000
50	A	28	ILE	0	0.118	-0.099	17.947	0.000	0.000	0.000	0.000	0.000	0.000
51	A	28	ILE	0	-0.110	0.079	16.294	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	29	THR	0	0.028	-0.101	18.820	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	29	THR	0	-0.064	0.030	22.107	0.009	0.009	0.000	0.000	0.000	0.000
54	A	30	ARG	0	0.091	-0.084	21.342	0.018	0.018	0.000	0.000	0.000	0.000
55	A	30	ARG	1	0.767	1.027	23.028	0.253	0.253	0.000	0.000	0.000	0.000
56	A	31	ALA	0	0.102	-0.084	18.777	0.034	0.034	0.000	0.000	0.000	0.000
57	A	31	ALA	0	-0.091	0.098	18.013	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	32	TYR	0	0.132	-0.054	18.136	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	32	TYR	0	-0.128	0.054	17.081	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	33	PHE	0	0.010	-0.148	19.097	0.012	0.012	0.000	0.000	0.000	0.000
61	A	33	PHE	0	-0.091	0.101	23.821	0.001	0.001	0.000	0.000	0.000	0.000
62	A	34	GLU	0	0.072	-0.100	21.984	0.028	0.028	0.000	0.000	0.000	0.000
63	A	34	GLU	-1	-0.949	-0.815	21.329	-0.272	-0.272	0.000	0.000	0.000	0.000
64	A	35	LEU	0	-0.012	-0.128	18.263	0.027	0.027	0.000	0.000	0.000	0.000
65	A	35	LEU	0	-0.083	0.085	15.604	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	36	GLY	0	-0.009	-0.087	19.733	0.018	0.018	0.000	0.000	0.000	0.000
67	A	37	MET	0	0.055	-0.011	17.774	0.032	0.032	0.000	0.000	0.000	0.000
68	A	37	MET	0	-0.098	0.096	13.906	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	38	THR	0	-0.028	-0.094	18.401	0.000	0.000	0.000	0.000	0.000	0.000
70	A	38	THR	0	-0.028	0.067	19.961	0.004	0.004	0.000	0.000	0.000	0.000
71	A	39	PHE	0	0.127	-0.068	16.814	0.013	0.013	0.000	0.000	0.000	0.000
72	A	39	PHE	0	-0.094	0.096	13.707	0.004	0.004	0.000	0.000	0.000	0.000
73	A	40	PRO	0	-0.021	-0.122	14.447	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	41	GLU	0	0.149	0.052	17.327	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	41	GLU	-1	-1.053	-0.881	21.649	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	42	LEU	0	0.117	-0.094	20.994	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	42	LEU	0	-0.086	0.124	19.122	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	43	TYR	0	0.082	-0.066	22.151	0.010	0.010	0.000	0.000	0.000	0.000
79	A	43	TYR	0	-0.101	0.065	26.208	0.000	0.000	0.000	0.000	0.000	0.000
80	A	44	ASP	0	0.140	-0.052	25.908	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	44	ASP	-1	-0.808	-0.766	26.958	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	45	ASP	0	0.110	-0.087	27.410	0.006	0.006	0.000	0.000	0.000	0.000
83	A	45	ASP	-1	-0.976	-0.847	28.623	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	46	SER	0	-0.029	-0.096	30.380	0.003	0.003	0.000	0.000	0.000	0.000
85	A	46	SER	0	-0.087	0.035	31.402	0.004	0.004	0.000	0.000	0.000	0.000
86	A	47	HIS	0	0.024	-0.158	30.776	0.009	0.009	0.000	0.000	0.000	0.000
87	A	47	HIS	0	-0.178	0.057	29.502	0.006	0.006	0.000	0.000	0.000	0.000
88	A	48	PRO	0	0.029	-0.096	32.131	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	49	GLU	0	0.190	0.056	32.068	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	49	GLU	-1	-1.078	-0.895	31.001	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	50	ALA	0	0.067	-0.131	28.429	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	50	ALA	0	-0.050	0.134	28.031	0.000	0.000	0.000	0.000	0.000	0.000
93	A	51	LEU	0	0.129	-0.089	26.439	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	51	LEU	0	-0.064	0.130	25.477	0.002	0.002	0.000	0.000	0.000	0.000
95	A	52	ALA	0	0.126	-0.100	26.210	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	52	ALA	0	-0.045	0.143	29.916	0.002	0.002	0.000	0.000	0.000	0.000
97	A	53	ARG	0	0.038	-0.121	26.911	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	53	ARG	1	0.789	1.029	26.890	0.105	0.105	0.000	0.000	0.000	0.000
99	A	54	ASN	0	0.059	-0.106	23.075	0.002	0.002	0.000	0.000	0.000	0.000
100	A	54	ASN	0	-0.075	0.086	22.515	0.010	0.010	0.000	0.000	0.000	0.000
101	A	55	THR	0	0.057	-0.092	21.817	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	55	THR	0	-0.054	0.058	23.497	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	56	GLN	0	0.146	-0.050	22.319	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	56	GLN	0	-0.099	0.092	24.774	0.009	0.009	0.000	0.000	0.000	0.000
105	A	57	LYS	0	-0.042	-0.136	21.574	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	57	LYS	1	0.761	0.983	20.572	0.140	0.140	0.000	0.000	0.000	0.000
107	A	58	ILE	0	0.064	-0.061	17.815	0.007	0.007	0.000	0.000	0.000	0.000
108	A	58	ILE	0	-0.045	0.113	16.688	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	59	PHE	0	0.098	-0.115	17.376	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	59	PHE	0	-0.024	0.141	18.990	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	60	ARG	0	0.195	-0.048	19.341	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	60	ARG	1	0.801	1.030	20.707	0.150	0.150	0.000	0.000	0.000	0.000
113	A	61	TRP	0	-0.007	-0.150	15.814	0.025	0.025	0.000	0.000	0.000	0.000
114	A	61	TRP	0	-0.087	0.095	14.840	0.002	0.002	0.000	0.000	0.000	0.000
115	A	62	VAL	0	0.089	-0.095	14.475	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	62	VAL	0	-0.093	0.111	14.470	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	63	GLU	0	0.097	-0.144	15.465	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	63	GLU	-1	-0.863	-0.787	19.483	-0.186	-0.186	0.000	0.000	0.000	0.000
119	A	64	LYS	0	-0.058	-0.047	17.138	0.008	0.008	0.000	0.000	0.000	0.000
120	A	64	LYS	1	0.735	0.981	17.190	0.176	0.176	0.000	0.000	0.000	0.000
121	A	65	ASP	0	0.142	-0.089	13.738	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	65	ASP	-1	-0.905	-0.782	13.548	-0.332	-0.332	0.000	0.000	0.000	0.000
123	A	66	THR	0	0.027	-0.082	14.045	0.039	0.039	0.000	0.000	0.000	0.000
124	A	66	THR	0	-0.025	0.042	17.000	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	67	PRO	0	0.063	-0.082	12.764	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	68	ASP	0	0.159	0.081	12.827	0.003	0.003	0.000	0.000	0.000	0.000
127	A	68	ASP	-1	-0.915	-0.839	16.889	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	69	ALA	0	0.133	-0.086	14.245	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	69	ALA	0	-0.115	0.097	14.790	0.000	0.000	0.000	0.000	0.000	0.000
130	A	70	VAL	0	0.073	-0.104	10.411	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	70	VAL	0	-0.122	0.085	8.433	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	71	GLU	0	0.092	-0.118	9.390	-0.166	-0.166	0.000	0.000	0.000	0.000
133	A	71	GLU	-1	-1.001	-0.853	11.103	0.131	0.131	0.000	0.000	0.000	0.000
134	A	72	LYS	0	0.114	-0.075	10.590	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	72	LYS	1	0.736	0.995	14.261	0.080	0.080	0.000	0.000	0.000	0.000
136	A	73	ILE	0	0.079	-0.096	11.048	0.013	0.013	0.000	0.000	0.000	0.000
137	A	73	ILE	0	-0.111	0.092	9.350	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	74	GLN	0	0.048	-0.108	7.154	-0.204	-0.204	0.000	0.000	0.000	0.000
139	A	74	GLN	0	-0.122	0.065	4.252	-0.331	-0.255	-0.001	-0.025	-0.049	0.000
140	A	75	ALA	0	0.122	-0.100	7.945	-0.134	-0.134	0.000	0.000	0.000	0.000
141	A	75	ALA	0	-0.083	0.113	11.730	0.024	0.024	0.000	0.000	0.000	0.000
142	A	76	LEU	0	0.121	-0.084	10.785	0.011	0.011	0.000	0.000	0.000	0.000
143	A	76	LEU	0	-0.123	0.096	12.484	0.009	0.009	0.000	0.000	0.000	0.000
144	A	77	LEU	0	0.027	-0.128	8.264	0.118	0.118	0.000	0.000	0.000	0.000
145	A	77	LEU	0	-0.098	0.103	5.707	-0.143	-0.143	0.000	0.000	0.000	0.000
146	A	78	PRO	0	0.021	-0.108	9.605	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	79	ALA	0	0.138	0.017	11.857	0.007	0.007	0.000	0.000	0.000	0.000
148	A	79	ALA	0	-0.026	0.124	15.193	0.015	0.015	0.000	0.000	0.000	0.000
149	A	80	ILE	0	0.039	-0.094	12.860	0.096	0.096	0.000	0.000	0.000	0.000
150	A	80	ILE	0	-0.101	0.075	11.260	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	81	GLU	0	0.051	-0.116	11.310	0.082	0.082	0.000	0.000	0.000	0.000
152	A	81	GLU	-1	-0.920	-0.812	8.508	-1.944	-1.944	0.000	0.000	0.000	0.000
153	A	82	LYS	0	0.070	-0.089	12.584	0.020	0.020	0.000	0.000	0.000	0.000
154	A	82	LYS	1	0.746	0.999	15.369	0.331	0.331	0.000	0.000	0.000	0.000
155	A	83	SER	0	-0.035	-0.123	15.794	0.049	0.049	0.000	0.000	0.000	0.000
156	A	83	SER	0	-0.046	0.078	17.175	0.006	0.006	0.000	0.000	0.000	0.000
157	A	84	MET	0	0.167	-0.063	15.674	0.079	0.079	0.000	0.000	0.000	0.000
158	A	84	MET	0	-0.129	0.093	13.843	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	85	PRO	0	-0.038	-0.112	16.997	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	86	PRO	0	0.108	0.031	16.162	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	87	LEU	0	0.120	0.008	15.611	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	87	LEU	0	-0.089	0.102	17.837	0.008	0.008	0.000	0.000	0.000	0.000
163	A	88	LEU	0	-0.002	-0.133	16.114	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	88	LEU	0	-0.053	0.119	16.077	0.001	0.001	0.000	0.000	0.000	0.000
165	A	89	VAL	0	0.171	-0.100	12.346	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	89	VAL	0	-0.085	0.127	10.961	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	90	ALA	0	0.102	-0.115	11.208	-0.266	-0.266	0.000	0.000	0.000	0.000
168	A	90	ALA	0	-0.112	0.103	14.327	0.028	0.028	0.000	0.000	0.000	0.000
169	A	91	ARG	0	0.104	-0.082	12.135	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	91	ARG	1	0.765	0.998	14.974	0.461	0.461	0.000	0.000	0.000	0.000
171	A	92	MET	0	0.135	-0.062	10.955	0.029	0.029	0.000	0.000	0.000	0.000
172	A	92	MET	0	-0.084	0.116	8.835	0.023	0.023	0.000	0.000	0.000	0.000
173	A	93	ARG	0	-0.007	-0.101	7.579	-0.142	-0.142	0.000	0.000	0.000	0.000
174	A	93	ARG	1	0.739	0.990	6.670	1.715	1.715	0.000	0.000	0.000	0.000
175	A	94	SER	0	0.028	-0.135	8.252	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	94	SER	0	-0.031	0.067	12.118	0.083	0.083	0.000	0.000	0.000	0.000
177	A	95	HIS	0	0.037	-0.110	9.326	0.173	0.173	0.000	0.000	0.000	0.000
178	A	95	HIS	0	-0.128	0.073	8.390	0.165	0.165	0.000	0.000	0.000	0.000
179	A	96	SER	0	0.003	-0.050	4.997	0.308	0.341	-0.002	-0.002	-0.029	0.000
180	A	96	SER	0	-0.087	0.043	3.951	-0.067	0.158	0.000	-0.148	-0.077	0.001
181	A	97	SER	0	0.045	-0.103	6.445	0.309	0.309	0.000	0.000	0.000	0.000
182	A	97	SER	0	-0.039	0.070	7.359	0.008	0.008	0.000	0.000	0.000	0.000
183	A	98	ALA	0	0.135	-0.074	8.685	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	98	ALA	0	-0.055	0.128	12.694	0.023	0.023	0.000	0.000	0.000	0.000
185	A	99	TYR	0	0.124	-0.062	12.010	0.021	0.021	0.000	0.000	0.000	0.000
186	A	99	TYR	0	-0.077	0.087	11.647	0.021	0.021	0.000	0.000	0.000	0.000
187	A	100	PHE	0	0.101	-0.110	11.222	0.095	0.095	0.000	0.000	0.000	0.000
188	A	100	PHE	0	-0.116	0.098	9.165	-0.086	-0.086	0.000	0.000	0.000	0.000
189	A	101	ARG	0	0.219	-0.065	12.486	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	101	ARG	1	0.697	0.989	12.762	0.311	0.311	0.000	0.000	0.000	0.000
191	A	102	GLU	0	0.043	-0.142	14.245	0.028	0.028	0.000	0.000	0.000	0.000
192	A	102	GLU	-1	-0.931	-0.802	16.413	-0.237	-0.237	0.000	0.000	0.000	0.000
193	A	103	LEU	0	0.022	-0.097	15.922	0.066	0.066	0.000	0.000	0.000	0.000
194	A	103	LEU	0	-0.089	0.096	15.114	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	104	VAL	0	0.111	-0.096	16.299	0.049	0.049	0.000	0.000	0.000	0.000
196	A	104	VAL	0	-0.082	0.108	15.181	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	105	GLU	0	0.086	-0.124	17.842	0.026	0.026	0.000	0.000	0.000	0.000
198	A	105	GLU	-1	-0.917	-0.793	17.944	-0.294	-0.294	0.000	0.000	0.000	0.000
199	A	106	THR	0	0.033	-0.106	20.258	0.033	0.033	0.000	0.000	0.000	0.000
200	A	106	THR	0	-0.074	0.064	20.780	0.014	0.014	0.000	0.000	0.000	0.000
201	A	107	ARG	0	0.092	-0.050	21.038	0.033	0.033	0.000	0.000	0.000	0.000
202	A	107	ARG	1	0.745	0.994	20.466	0.297	0.297	0.000	0.000	0.000	0.000
203	A	108	GLU	0	0.054	-0.110	22.188	0.017	0.017	0.000	0.000	0.000	0.000
204	A	108	GLU	-1	-0.827	-0.776	20.971	-0.344	-0.344	0.000	0.000	0.000	0.000
205	A	109	ARG	0	0.025	-0.094	23.985	0.015	0.015	0.000	0.000	0.000	0.000
206	A	109	ARG	1	0.882	1.045	23.971	0.190	0.190	0.000	0.000	0.000	0.000
207	A	110	LEU	0	0.138	-0.026	25.859	0.017	0.017	0.000	0.000	0.000	0.000
208	A	110	LEU	0	-0.119	0.072	25.821	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	111	VAL	0	0.136	-0.093	26.732	0.016	0.016	0.000	0.000	0.000	0.000
210	A	111	VAL	0	-0.123	0.083	26.139	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	112	ARG	0	0.136	-0.054	28.260	0.008	0.008	0.000	0.000	0.000	0.000
212	A	112	ARG	1	0.838	1.028	25.352	0.185	0.185	0.000	0.000	0.000	0.000
213	A	113	ASP	0	0.121	-0.075	30.126	0.010	0.010	0.000	0.000	0.000	0.000
214	A	113	ASP	-1	-1.038	-0.873	30.485	-0.150	-0.150	0.000	0.000	0.000	0.000
215	A	114	ALA	0	0.066	-0.088	31.355	0.013	0.013	0.000	0.000	0.000	0.000
216	A	114	ALA	0	-0.087	0.088	31.460	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	115	ASP	0	0.058	-0.124	32.337	0.010	0.010	0.000	0.000	0.000	0.000
218	A	115	ASP	-1	-1.003	-0.861	31.472	-0.168	-0.168	0.000	0.000	0.000	0.000
219	A	116	ASP	0	0.053	-0.115	34.032	0.007	0.007	0.000	0.000	0.000	0.000
220	A	116	ASP	-1	-1.023	-0.861	34.463	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	117	PHE	0	0.164	-0.063	35.904	0.009	0.009	0.000	0.000	0.000	0.000
222	A	117	PHE	0	-0.143	0.062	36.640	0.001	0.001	0.000	0.000	0.000	0.000
223	A	118	VAL	0	0.047	-0.109	37.068	0.008	0.008	0.000	0.000	0.000	0.000
224	A	118	VAL	0	-0.109	0.092	36.565	0.000	0.000	0.000	0.000	0.000	0.000
225	A	119	ALA	0	0.144	-0.076	38.324	0.006	0.006	0.000	0.000	0.000	0.000
226	A	119	ALA	0	-0.077	0.097	38.639	0.000	0.000	0.000	0.000	0.000	0.000
227	A	120	VAL	0	0.013	-0.125	40.137	0.006	0.006	0.000	0.000	0.000	0.000
228	A	120	VAL	0	-0.093	0.100	40.298	0.001	0.001	0.000	0.000	0.000	0.000
229	A	121	ALA	0	0.120	-0.088	41.636	0.006	0.006	0.000	0.000	0.000	0.000
230	A	121	ALA	0	-0.091	0.084	42.009	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	122	ILE	0	0.046	-0.102	42.854	0.005	0.005	0.000	0.000	0.000	0.000
232	A	122	ILE	0	-0.126	0.069	41.381	0.000	0.000	0.000	0.000	0.000	0.000
233	A	123	ALA	0	0.056	-0.118	44.400	0.004	0.004	0.000	0.000	0.000	0.000
234	A	123	ALA	0	-0.107	0.094	45.015	0.000	0.000	0.000	0.000	0.000	0.000
235	A	124	GLY	0	-0.086	-0.120	46.196	0.004	0.004	0.000	0.000	0.000	0.000
236	A	125	PHE	0	-0.030	0.009	47.680	0.004	0.004	0.000	0.000	0.000	0.000
237	A	125	PHE	0	-0.023	-0.021	48.136	0.001	0.001	0.000	0.000	0.000	0.000

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