FMO DATABASE

FMODB ID: K2M23

Calculation Name: 3KF6-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KF6

Chain ID: A

ChEMBL ID:

UniProt ID: Q0E7J7

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1360082.821008
FMO2-HF: Nuclear repulsion	1302080.428315
FMO2-HF: Total energy	-58002.392693
FMO2-MP2: Total energy	-58168.857736

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:16:SER)

Summations of interaction energy for fragment #1(A:16:SER)

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.
-3.175	-0.593	-0.025	-1.635	-0.922	0.008

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.069

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	17	ARG	1	0.798	1.018	4.253	0.711	0.965	-0.001	-0.129	-0.124	0.000
5	A	18	TRP	0	0.133	-0.063	3.821	0.726	2.758	-0.020	-1.350	-0.661	0.007
6	A	18	TRP	0	-0.018	0.081	7.967	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	19	ASN	0	-0.052	-0.133	6.278	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	19	ASN	0	-0.042	0.129	4.565	-0.990	-0.980	-0.001	-0.005	-0.005	0.000
9	A	20	PRO	0	0.041	-0.079	7.942	0.157	0.157	0.000	0.000	0.000	0.000
10	A	21	MET	0	0.025	-0.045	11.737	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	21	MET	0	-0.041	0.127	10.863	0.016	0.016	0.000	0.000	0.000	0.000
12	A	22	PHE	0	0.153	-0.045	13.582	0.048	0.048	0.000	0.000	0.000	0.000
13	A	22	PHE	0	-0.108	0.071	17.678	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	23	ILE	0	0.065	-0.142	16.553	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	23	ILE	0	-0.082	0.157	18.662	0.006	0.006	0.000	0.000	0.000	0.000
16	A	24	SER	0	0.068	-0.088	18.536	0.017	0.017	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.045	0.070	20.438	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	25	ASP	0	0.057	-0.092	15.972	0.004	0.004	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.930	-0.843	15.112	-0.125	-0.125	0.000	0.000	0.000	0.000
20	A	26	VAL	0	0.071	-0.095	14.380	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	26	VAL	0	-0.054	0.098	13.789	0.012	0.012	0.000	0.000	0.000	0.000
22	A	27	HIS	0	0.070	-0.097	15.423	0.027	0.027	0.000	0.000	0.000	0.000
23	A	27	HIS	0	-0.113	0.075	19.992	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	28	LYS	0	0.057	-0.084	17.126	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.815	1.036	17.184	0.053	0.053	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.070	-0.112	13.659	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.124	0.092	11.330	0.005	0.005	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.009	-0.081	14.434	0.045	0.045	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.056	0.075	14.648	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.032	-0.101	14.174	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.009	0.105	12.368	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.098	-0.088	15.476	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.072	0.110	16.165	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.089	-0.093	16.833	0.009	0.009	0.000	0.000	0.000	0.000
35	A	34	HIS	0	0.034	0.025	17.340	0.045	0.045	0.000	0.000	0.000	0.000
36	A	34	HIS	0	-0.037	0.109	19.259	0.006	0.006	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.055	-0.102	14.636	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	35	LEU	0	-0.037	0.099	15.100	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	36	GLN	0	0.127	-0.075	12.255	0.017	0.017	0.000	0.000	0.000	0.000
40	A	36	GLN	0	-0.115	0.096	12.004	0.000	0.000	0.000	0.000	0.000	0.000
41	A	37	ARG	0	0.164	-0.042	13.313	0.009	0.009	0.000	0.000	0.000	0.000
42	A	37	ARG	1	0.812	1.009	14.407	-0.213	-0.213	0.000	0.000	0.000	0.000
43	A	38	TYR	0	0.019	-0.125	10.380	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	38	TYR	0	-0.060	0.112	9.567	0.002	0.002	0.000	0.000	0.000	0.000
45	A	39	ILE	0	-0.002	-0.140	8.074	0.405	0.405	0.000	0.000	0.000	0.000
46	A	39	ILE	0	-0.063	0.110	6.275	0.059	0.059	0.000	0.000	0.000	0.000
47	A	40	GLY	0	0.099	-0.044	9.078	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	41	PHE	0	0.072	-0.020	9.540	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	41	PHE	0	-0.112	0.109	10.529	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	42	TRP	0	0.133	-0.087	10.224	0.100	0.100	0.000	0.000	0.000	0.000
51	A	42	TRP	0	-0.026	0.109	9.861	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	43	MET	0	0.009	-0.133	10.968	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	43	MET	0	-0.079	0.123	12.222	0.007	0.007	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.062	-0.076	12.487	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	45	PHE	0	0.040	-0.027	8.246	0.013	0.013	0.000	0.000	0.000	0.000
56	A	45	PHE	0	-0.080	0.110	7.165	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	46	PRO	0	0.022	-0.066	5.079	0.166	0.203	-0.002	-0.003	-0.032	0.000
58	A	47	ILE	0	0.007	-0.068	5.202	-0.711	-0.741	-0.002	-0.004	0.036	0.000
59	A	47	ILE	0	-0.044	0.131	5.668	0.015	0.015	0.000	0.000	0.000	0.000
60	A	48	ARG	0	0.176	-0.057	5.938	-0.326	-0.326	0.000	0.000	0.000	0.000
61	A	48	ARG	1	0.789	1.021	5.131	-1.638	-1.638	0.000	0.000	0.000	0.000
62	A	49	TRP	0	0.076	-0.102	5.495	-0.777	-0.777	0.000	0.000	0.000	0.000
63	A	49	TRP	0	-0.076	0.106	4.134	-1.031	-0.752	0.001	-0.144	-0.136	0.001
64	A	50	ILE	0	0.027	-0.117	7.049	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	50	ILE	0	-0.015	0.113	9.369	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	51	GLN	0	0.244	-0.047	9.922	0.083	0.083	0.000	0.000	0.000	0.000
67	A	51	GLN	0	-0.116	0.092	11.804	-0.088	-0.088	0.000	0.000	0.000	0.000
68	A	52	ILE	0	-0.104	-0.136	12.784	-0.096	-0.096	0.000	0.000	0.000	0.000
69	A	52	ILE	0	0.006	0.139	14.862	0.000	0.000	0.000	0.000	0.000	0.000
70	A	53	VAL	0	0.056	-0.136	16.150	0.033	0.033	0.000	0.000	0.000	0.000
71	A	53	VAL	0	-0.049	0.102	17.426	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	54	GLY	0	0.030	-0.066	19.457	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	55	TYR	0	0.068	0.021	22.900	0.016	0.016	0.000	0.000	0.000	0.000
74	A	55	TYR	0	-0.077	0.070	27.243	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	56	ILE	0	0.072	-0.131	26.008	0.004	0.004	0.000	0.000	0.000	0.000
76	A	56	ILE	0	-0.101	0.120	25.486	0.002	0.002	0.000	0.000	0.000	0.000
77	A	57	ALA	0	0.129	-0.091	27.202	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	57	ALA	0	-0.064	0.115	28.262	0.000	0.000	0.000	0.000	0.000	0.000
79	A	58	ALA	0	0.066	-0.136	28.331	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	58	ALA	0	-0.063	0.123	29.409	0.000	0.000	0.000	0.000	0.000	0.000
81	A	59	ILE	0	0.037	-0.117	28.042	0.013	0.013	0.000	0.000	0.000	0.000
82	A	59	ILE	0	-0.052	0.110	28.533	0.001	0.001	0.000	0.000	0.000	0.000
83	A	60	ASP	0	0.051	-0.087	28.527	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	60	ASP	-1	-0.998	-0.864	28.730	0.117	0.117	0.000	0.000	0.000	0.000
85	A	61	ILE	0	0.060	-0.127	28.682	0.017	0.017	0.000	0.000	0.000	0.000
86	A	61	ILE	0	-0.059	0.122	30.845	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	62	TYR	0	0.052	-0.090	28.898	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	62	TYR	0	-0.126	0.038	28.013	0.003	0.003	0.000	0.000	0.000	0.000
89	A	63	GLU	0	0.140	-0.134	30.093	0.003	0.003	0.000	0.000	0.000	0.000
90	A	63	GLU	-1	-1.034	-0.814	30.826	0.123	0.123	0.000	0.000	0.000	0.000
91	A	64	GLY	0	0.012	-0.102	27.701	0.008	0.008	0.000	0.000	0.000	0.000
92	A	65	LYS	0	0.029	-0.031	24.996	0.019	0.019	0.000	0.000	0.000	0.000
93	A	65	LYS	1	0.879	1.077	23.955	-0.206	-0.206	0.000	0.000	0.000	0.000
94	A	66	HIS	0	0.094	-0.069	24.964	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	66	HIS	0	-0.041	0.105	25.606	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	67	VAL	0	0.069	-0.096	23.996	0.029	0.029	0.000	0.000	0.000	0.000
97	A	67	VAL	0	-0.096	0.078	23.584	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	68	LEU	0	0.057	-0.101	23.552	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	68	LEU	0	-0.051	0.119	23.217	0.003	0.003	0.000	0.000	0.000	0.000
100	A	69	THR	0	0.029	-0.074	23.316	0.024	0.024	0.000	0.000	0.000	0.000
101	A	69	THR	0	-0.024	0.082	25.521	0.000	0.000	0.000	0.000	0.000	0.000
102	A	70	VAL	0	0.066	-0.100	22.502	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	70	VAL	0	-0.080	0.104	21.583	0.005	0.005	0.000	0.000	0.000	0.000
104	A	71	ASP	0	0.122	-0.123	23.467	0.007	0.007	0.000	0.000	0.000	0.000
105	A	71	ASP	-1	-0.871	-0.763	25.929	0.052	0.052	0.000	0.000	0.000	0.000
106	A	72	ASP	0	0.065	-0.084	21.650	0.001	0.001	0.000	0.000	0.000	0.000
107	A	72	ASP	-1	-0.762	-0.744	19.843	0.052	0.052	0.000	0.000	0.000	0.000
108	A	73	CYS	0	-0.010	-0.150	23.167	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	73	CYS	0	-0.085	0.119	25.787	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	74	SER	0	0.037	-0.086	21.892	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	74	SER	0	-0.129	0.014	21.497	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	75	GLY	0	0.006	-0.103	23.420	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	76	MET	0	0.042	-0.010	23.226	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	76	MET	0	-0.075	0.086	22.317	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	77	VAL	0	0.074	-0.089	23.396	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	77	VAL	0	0.001	0.139	25.173	0.000	0.000	0.000	0.000	0.000	0.000
117	A	78	LEU	0	0.082	-0.111	20.155	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	78	LEU	0	-0.109	0.093	16.818	0.004	0.004	0.000	0.000	0.000	0.000
119	A	79	ARG	0	0.121	-0.090	21.539	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	79	ARG	1	0.879	1.085	22.318	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	80	VAL	0	0.089	-0.111	19.260	0.031	0.031	0.000	0.000	0.000	0.000
122	A	80	VAL	0	-0.102	0.107	18.257	0.006	0.006	0.000	0.000	0.000	0.000
123	A	81	VAL	0	0.052	-0.127	19.255	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	81	VAL	0	-0.080	0.109	19.500	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	82	PHE	0	0.057	-0.097	19.263	0.060	0.060	0.000	0.000	0.000	0.000
126	A	82	PHE	0	-0.057	0.098	20.290	0.003	0.003	0.000	0.000	0.000	0.000
127	A	83	ILE	0	0.151	-0.099	20.377	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	83	ILE	0	-0.110	0.108	18.692	0.001	0.001	0.000	0.000	0.000	0.000
129	A	84	ILE	0	0.150	-0.065	22.047	0.021	0.021	0.000	0.000	0.000	0.000
130	A	84	ILE	0	-0.115	0.085	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	85	GLN	0	0.066	-0.113	24.499	0.000	0.000	0.000	0.000	0.000	0.000
132	A	85	GLN	0	-0.090	0.096	23.353	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	86	ASP	0	0.109	-0.103	19.945	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	86	ASP	-1	-1.041	-0.867	18.682	0.387	0.387	0.000	0.000	0.000	0.000
135	A	87	ASP	0	0.055	-0.119	20.482	0.011	0.011	0.000	0.000	0.000	0.000
136	A	87	ASP	-1	-0.938	-0.819	19.840	0.303	0.303	0.000	0.000	0.000	0.000
137	A	88	PHE	0	0.155	-0.061	21.959	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	88	PHE	0	-0.080	0.093	26.706	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	89	SER	0	0.023	-0.065	24.781	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	89	SER	0	-0.040	0.059	23.927	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	90	MET	0	0.090	-0.129	21.435	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	90	MET	0	-0.103	0.142	17.881	0.005	0.005	0.000	0.000	0.000	0.000
143	A	91	SER	0	0.036	-0.107	22.952	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	91	SER	0	-0.053	0.088	23.398	0.002	0.002	0.000	0.000	0.000	0.000
145	A	92	LYS	0	0.143	-0.061	24.663	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	92	LYS	1	0.849	1.063	28.060	-0.124	-0.124	0.000	0.000	0.000	0.000
147	A	93	ARG	0	0.074	-0.104	25.817	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	93	ARG	1	0.783	1.017	21.240	-0.210	-0.210	0.000	0.000	0.000	0.000
149	A	94	ALA	0	0.129	-0.047	24.747	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	94	ALA	0	-0.063	0.103	23.815	0.004	0.004	0.000	0.000	0.000	0.000
151	A	95	ILE	0	0.001	-0.117	25.672	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	95	ILE	0	-0.104	0.085	28.124	0.000	0.000	0.000	0.000	0.000	0.000
153	A	96	SER	0	0.003	-0.061	28.874	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	96	SER	0	-0.083	0.005	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	97	MET	0	0.004	-0.101	28.142	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	97	MET	0	-0.065	0.088	26.070	0.002	0.002	0.000	0.000	0.000	0.000
157	A	98	SER	0	-0.011	-0.108	29.542	0.001	0.001	0.000	0.000	0.000	0.000
158	A	98	SER	0	0.005	0.093	32.888	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	99	PRO	0	-0.026	-0.107	30.528	0.003	0.003	0.000	0.000	0.000	0.000
160	A	100	GLY	0	-0.001	-0.001	30.225	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	101	ASN	0	0.073	-0.033	28.814	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	101	ASN	0	0.006	0.134	28.119	0.008	0.008	0.000	0.000	0.000	0.000
163	A	102	VAL	0	0.067	-0.105	25.682	0.008	0.008	0.000	0.000	0.000	0.000
164	A	102	VAL	0	-0.055	0.146	23.858	0.000	0.000	0.000	0.000	0.000	0.000
165	A	103	VAL	0	0.011	-0.117	22.505	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	103	VAL	0	-0.039	0.112	21.376	0.005	0.005	0.000	0.000	0.000	0.000
167	A	104	CYS	0	0.142	-0.095	18.875	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	104	CYS	0	-0.136	0.088	17.226	0.007	0.007	0.000	0.000	0.000	0.000
169	A	105	VAL	0	0.056	-0.120	16.810	0.006	0.006	0.000	0.000	0.000	0.000
170	A	105	VAL	0	-0.019	0.130	15.795	0.001	0.001	0.000	0.000	0.000	0.000
171	A	106	PHE	0	0.089	-0.093	12.743	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	106	PHE	0	-0.112	0.097	7.524	0.030	0.030	0.000	0.000	0.000	0.000
173	A	107	GLY	0	0.041	-0.087	11.667	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	108	LYS	0	0.049	0.004	10.047	0.237	0.237	0.000	0.000	0.000	0.000
175	A	108	LYS	1	0.866	1.063	9.840	-0.845	-0.845	0.000	0.000	0.000	0.000
176	A	109	ILE	0	0.057	-0.108	10.701	-0.151	-0.151	0.000	0.000	0.000	0.000
177	A	109	ILE	0	-0.066	0.117	9.914	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	110	ASN	0	0.063	-0.092	12.752	0.087	0.087	0.000	0.000	0.000	0.000
179	A	110	ASN	0	-0.150	0.024	15.944	0.013	0.013	0.000	0.000	0.000	0.000
180	A	111	SER	0	0.023	-0.070	15.528	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	111	SER	0	-0.031	0.061	15.731	0.008	0.008	0.000	0.000	0.000	0.000
182	A	112	PHE	0	0.146	-0.036	17.406	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	112	PHE	0	-0.120	0.051	19.782	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	113	ARG	0	0.013	-0.130	20.213	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	113	ARG	1	0.895	1.083	22.896	-0.148	-0.148	0.000	0.000	0.000	0.000
186	A	114	SER	0	0.095	-0.052	21.386	0.013	0.013	0.000	0.000	0.000	0.000
187	A	114	SER	0	-0.021	0.073	25.007	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	115	GLU	0	0.042	-0.135	22.385	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	115	GLU	-1	-1.027	-0.842	22.362	0.130	0.130	0.000	0.000	0.000	0.000
190	A	116	VAL	0	0.058	-0.105	17.813	0.012	0.012	0.000	0.000	0.000	0.000
191	A	116	VAL	0	-0.095	0.093	15.704	0.004	0.004	0.000	0.000	0.000	0.000
192	A	117	GLU	0	0.024	-0.102	17.771	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	117	GLU	-1	-0.935	-0.810	18.424	0.285	0.285	0.000	0.000	0.000	0.000
194	A	118	LEU	0	0.140	-0.121	15.263	0.057	0.057	0.000	0.000	0.000	0.000
195	A	118	LEU	0	-0.130	0.101	12.929	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	119	ILE	0	0.051	-0.098	14.886	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	119	ILE	0	-0.106	0.093	14.744	0.016	0.016	0.000	0.000	0.000	0.000
198	A	120	ALA	0	0.099	-0.126	14.386	0.151	0.151	0.000	0.000	0.000	0.000
199	A	120	ALA	0	-0.057	0.130	17.548	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	121	GLN	0	0.085	-0.092	13.102	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	121	GLN	0	-0.139	0.062	10.116	0.036	0.036	0.000	0.000	0.000	0.000
202	A	122	SER	0	0.065	-0.088	14.597	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	122	SER	0	-0.047	0.052	14.451	0.006	0.006	0.000	0.000	0.000	0.000
204	A	123	PHE	0	0.010	-0.093	16.313	0.044	0.044	0.000	0.000	0.000	0.000
205	A	123	PHE	0	-0.057	0.091	18.922	0.002	0.002	0.000	0.000	0.000	0.000
206	A	124	GLU	0	0.070	-0.127	18.746	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	124	GLU	-1	-0.969	-0.812	19.106	0.159	0.159	0.000	0.000	0.000	0.000
208	A	125	GLU	0	0.137	-0.109	21.418	0.006	0.006	0.000	0.000	0.000	0.000
209	A	125	GLU	-1	-0.927	-0.801	25.897	0.101	0.101	0.000	0.000	0.000	0.000
210	A	126	LEU	0	-0.041	-0.145	24.143	0.000	0.000	0.000	0.000	0.000	0.000
211	A	126	LEU	0	-0.074	0.103	20.905	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	127	ARG	0	0.095	-0.079	24.993	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	127	ARG	1	0.796	1.024	28.105	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	128	ASP	0	0.149	-0.121	27.264	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	128	ASP	-1	-0.940	-0.802	27.008	0.020	0.020	0.000	0.000	0.000	0.000
216	A	129	PRO	0	-0.002	-0.102	27.409	0.000	0.000	0.000	0.000	0.000	0.000
217	A	130	ASN	0	0.050	0.004	27.630	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	130	ASN	0	-0.107	0.073	27.450	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	131	ASP	0	0.051	-0.151	23.793	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	131	ASP	-1	-0.891	-0.784	23.052	0.048	0.048	0.000	0.000	0.000	0.000
221	A	132	GLU	0	0.074	-0.140	22.454	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	132	GLU	-1	-0.971	-0.798	23.558	0.046	0.046	0.000	0.000	0.000	0.000
223	A	133	TRP	0	0.135	-0.086	22.710	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	133	TRP	0	-0.082	0.085	24.524	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	134	LYS	0	0.058	-0.127	22.103	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	134	LYS	1	0.873	1.096	21.393	0.015	0.015	0.000	0.000	0.000	0.000
227	A	135	ALA	0	0.023	-0.134	18.569	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	135	ALA	0	-0.009	0.148	18.848	0.006	0.006	0.000	0.000	0.000	0.000
229	A	136	TRP	0	0.057	-0.124	18.200	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	136	TRP	0	0.023	0.156	20.971	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	137	GLN	0	0.076	-0.119	19.607	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	137	GLN	0	-0.100	0.110	20.268	0.006	0.006	0.000	0.000	0.000	0.000
233	A	138	LYS	0	0.061	-0.124	16.406	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	138	LYS	1	0.833	1.075	13.623	0.055	0.055	0.000	0.000	0.000	0.000
235	A	139	ARG	0	0.071	-0.127	14.843	-0.077	-0.077	0.000	0.000	0.000	0.000
236	A	139	ARG	1	0.707	1.022	14.834	-0.060	-0.060	0.000	0.000	0.000	0.000
237	A	140	MET	0	0.123	-0.090	15.724	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	140	MET	0	-0.097	0.104	19.745	0.000	0.000	0.000	0.000	0.000	0.000
239	A	141	ARG	0	0.058	-0.115	16.999	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	141	ARG	1	0.877	1.076	16.127	0.262	0.262	0.000	0.000	0.000	0.000
241	A	142	TYR	0	0.034	-0.114	12.533	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	142	TYR	0	-0.082	0.064	6.564	-0.090	-0.090	0.000	0.000	0.000	0.000
243	A	143	LYS	0	0.148	-0.092	12.798	-0.110	-0.110	0.000	0.000	0.000	0.000
244	A	143	LYS	1	0.795	1.044	15.173	0.164	0.164	0.000	0.000	0.000	0.000
245	A	144	LYS	0	0.083	-0.083	14.526	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	144	LYS	1	0.846	1.065	17.647	0.181	0.181	0.000	0.000	0.000	0.000
247	A	145	ASN	0	0.076	-0.086	13.896	0.026	0.026	0.000	0.000	0.000	0.000
248	A	145	ASN	0	-0.123	0.066	13.282	0.027	0.027	0.000	0.000	0.000	0.000
249	A	146	LEU	0	0.069	-0.109	11.401	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	146	LEU	0	-0.031	0.116	8.297	0.013	0.013	0.000	0.000	0.000	0.000
251	A	147	THR	0	0.115	-0.042	12.223	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	147	THR	0	-0.073	0.018	15.834	0.026	0.026	0.000	0.000	0.000	0.000
253	A	148	LYS	0	0.028	-0.081	15.595	0.023	0.023	0.000	0.000	0.000	0.000
254	A	148	LYS	1	0.864	1.045	16.451	0.289	0.289	0.000	0.000	0.000	0.000
255	A	149	ILE	0	0.112	-0.094	12.829	0.075	0.075	0.000	0.000	0.000	0.000
256	A	149	ILE	0	-0.084	0.101	10.959	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	150	SER	0	0.031	-0.074	13.978	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	150	SER	0	-0.049	0.075	13.461	0.032	0.032	0.000	0.000	0.000	0.000
259	A	151	LYS	0	0.053	-0.074	14.633	0.023	0.023	0.000	0.000	0.000	0.000
260	A	151	LYS	1	0.858	1.025	18.352	0.245	0.245	0.000	0.000	0.000	0.000
261	A	152	ASN	0	0.052	-0.064	17.309	0.037	0.037	0.000	0.000	0.000	0.000
262	A	152	ASN	0	-0.135	0.038	17.016	0.030	0.030	0.000	0.000	0.000	0.000
263	A	153	HIS	0	0.133	-0.042	15.218	0.037	0.037	0.000	0.000	0.000	0.000
264	A	153	HIS	0	-0.113	0.063	13.610	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	154	HIS	0	-0.058	-0.090	16.719	0.033	0.033	0.000	0.000	0.000	0.000
266	A	154	HIS	0	-0.014	-0.010	14.088	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)