FMO DATABASE

FMODB ID: 8NL3Y

Calculation Name: 1KAF-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KAF

Chain ID: A

ChEMBL ID:

UniProt ID: P22915

Base Structure: X-ray

Registration Date: 2025-07-10

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-911084.474099
FMO2-HF: Nuclear repulsion	865982.361126
FMO2-HF: Total energy	-45102.112972
FMO2-MP2: Total energy	-45228.73406

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:104:MET)

Summations of interaction energy for fragment #1(A:104: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.
-4.648	-2.35	0.444	-1.015	-1.726	-0.001

Interaction energy analysis for fragmet #1(A:104:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.000

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	105	GLU	-1	-1.061	-0.857	4.381	-1.537	-1.101	0.002	-0.167	-0.270	0.000
5	A	106	ILE	0	0.017	-0.116	3.869	-0.206	1.195	-0.009	-0.774	-0.617	0.003
6	A	106	ILE	0	-0.072	0.095	3.823	-0.130	-0.074	-0.001	0.017	-0.071	0.000
7	A	107	THR	0	0.030	-0.082	6.279	0.030	0.030	0.000	0.000	0.000	0.000
8	A	107	THR	0	-0.027	0.042	9.448	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	108	SER	0	0.090	-0.079	10.054	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	108	SER	0	-0.020	0.094	13.925	0.003	0.003	0.000	0.000	0.000	0.000
11	A	109	ASP	0	0.144	-0.029	12.990	0.029	0.029	0.000	0.000	0.000	0.000
12	A	109	ASP	-1	-0.840	-0.775	13.705	-0.976	-0.976	0.000	0.000	0.000	0.000
13	A	110	MET	0	0.081	-0.105	10.293	0.204	0.204	0.000	0.000	0.000	0.000
14	A	110	MET	0	-0.139	0.076	8.298	-0.112	-0.112	0.000	0.000	0.000	0.000
15	A	111	GLU	0	0.048	-0.092	11.495	0.032	0.032	0.000	0.000	0.000	0.000
16	A	111	GLU	-1	-0.864	-0.784	9.190	-1.717	-1.717	0.000	0.000	0.000	0.000
17	A	112	GLU	0	0.082	-0.114	12.029	0.092	0.092	0.000	0.000	0.000	0.000
18	A	112	GLU	-1	-1.002	-0.851	15.839	-0.674	-0.674	0.000	0.000	0.000	0.000
19	A	113	ASP	0	0.099	-0.106	14.981	0.089	0.089	0.000	0.000	0.000	0.000
20	A	113	ASP	-1	-0.892	-0.796	14.447	-0.587	-0.587	0.000	0.000	0.000	0.000
21	A	114	LYS	0	0.087	-0.064	12.655	0.129	0.129	0.000	0.000	0.000	0.000
22	A	114	LYS	1	0.681	0.961	11.336	0.990	0.990	0.000	0.000	0.000	0.000
23	A	115	ASP	0	0.093	-0.120	14.115	0.079	0.079	0.000	0.000	0.000	0.000
24	A	115	ASP	-1	-0.936	-0.808	14.981	-0.735	-0.735	0.000	0.000	0.000	0.000
25	A	116	LEU	0	0.068	-0.118	16.487	0.072	0.072	0.000	0.000	0.000	0.000
26	A	116	LEU	0	-0.098	0.114	18.713	0.003	0.003	0.000	0.000	0.000	0.000
27	A	117	MET	0	0.120	-0.082	17.286	0.062	0.062	0.000	0.000	0.000	0.000
28	A	117	MET	0	-0.158	0.081	16.283	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	118	LEU	0	0.022	-0.120	17.307	0.061	0.061	0.000	0.000	0.000	0.000
30	A	118	LEU	0	-0.087	0.096	14.913	0.001	0.001	0.000	0.000	0.000	0.000
31	A	119	LYS	0	0.191	-0.053	18.543	0.045	0.045	0.000	0.000	0.000	0.000
32	A	119	LYS	1	0.833	1.059	21.223	0.283	0.283	0.000	0.000	0.000	0.000
33	A	120	LEU	0	0.062	-0.115	21.454	0.033	0.033	0.000	0.000	0.000	0.000
34	A	120	LEU	0	-0.114	0.097	22.208	0.001	0.001	0.000	0.000	0.000	0.000
35	A	121	LEU	0	0.104	-0.074	21.255	0.032	0.032	0.000	0.000	0.000	0.000
36	A	121	LEU	0	-0.110	0.075	18.641	0.003	0.003	0.000	0.000	0.000	0.000
37	A	122	ASP	0	0.074	-0.113	22.342	0.030	0.030	0.000	0.000	0.000	0.000
38	A	122	ASP	-1	-0.996	-0.856	21.453	-0.235	-0.235	0.000	0.000	0.000	0.000
39	A	123	LYS	0	0.045	-0.101	24.091	0.022	0.022	0.000	0.000	0.000	0.000
40	A	123	LYS	1	0.718	0.998	25.883	0.184	0.184	0.000	0.000	0.000	0.000
41	A	124	ASN	0	-0.014	-0.098	26.162	0.013	0.013	0.000	0.000	0.000	0.000
42	A	124	ASN	0	-0.113	0.058	26.105	0.010	0.010	0.000	0.000	0.000	0.000
43	A	125	GLY	0	0.052	-0.096	27.021	0.013	0.013	0.000	0.000	0.000	0.000
44	A	126	PHE	0	0.035	-0.011	23.726	0.021	0.021	0.000	0.000	0.000	0.000
45	A	126	PHE	0	-0.114	0.080	22.848	0.000	0.000	0.000	0.000	0.000	0.000
46	A	127	VAL	0	0.144	-0.074	22.700	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	127	VAL	0	-0.121	0.071	23.639	0.006	0.006	0.000	0.000	0.000	0.000
48	A	128	LEU	0	0.065	-0.123	18.980	0.033	0.033	0.000	0.000	0.000	0.000
49	A	128	LEU	0	-0.001	0.142	17.262	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	129	LYS	0	0.071	-0.074	19.441	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	129	LYS	1	0.764	0.983	18.867	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	130	LYS	0	0.033	-0.090	15.438	0.019	0.019	0.000	0.000	0.000	0.000
53	A	130	LYS	1	0.740	0.965	13.560	-0.194	-0.194	0.000	0.000	0.000	0.000
54	A	131	VAL	0	0.071	-0.125	13.055	0.049	0.049	0.000	0.000	0.000	0.000
55	A	131	VAL	0	-0.042	0.141	11.443	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	132	GLU	0	0.050	-0.086	9.554	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	132	GLU	-1	-0.893	-0.825	9.438	0.295	0.295	0.000	0.000	0.000	0.000
58	A	133	ILE	0	0.125	-0.095	5.115	0.246	0.257	-0.002	-0.004	-0.005	0.000
59	A	133	ILE	0	-0.053	0.138	3.353	0.252	-0.233	0.177	0.473	-0.166	0.000
60	A	134	TYR	0	0.110	-0.098	5.577	0.632	0.687	-0.002	-0.003	-0.051	0.000
61	A	134	TYR	0	-0.081	0.096	8.044	0.071	0.071	0.000	0.000	0.000	0.000
62	A	135	ARG	0	0.004	-0.090	5.094	-0.252	-0.252	0.000	0.000	0.000	0.000
63	A	135	ARG	1	0.837	1.014	7.091	-0.931	-0.931	0.000	0.000	0.000	0.000
64	A	136	SER	0	0.045	-0.067	3.721	-0.227	-0.152	0.000	0.005	-0.079	0.000
65	A	136	SER	0	-0.005	0.084	3.014	-0.336	0.423	0.279	-0.543	-0.496	-0.004
66	A	137	ASN	0	0.156	-0.064	4.278	-0.284	-0.294	0.000	-0.019	0.029	0.000
67	A	137	ASN	0	-0.058	0.095	8.638	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	138	TYR	0	0.131	-0.074	7.111	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	138	TYR	0	-0.107	0.071	8.785	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	139	LEU	0	0.039	-0.105	9.233	0.109	0.109	0.000	0.000	0.000	0.000
71	A	139	LEU	0	-0.105	0.073	10.019	0.056	0.056	0.000	0.000	0.000	0.000
72	A	140	ALA	0	0.166	-0.071	11.962	0.017	0.017	0.000	0.000	0.000	0.000
73	A	140	ALA	0	-0.040	0.128	15.093	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	141	ILE	0	0.073	-0.090	15.041	0.017	0.017	0.000	0.000	0.000	0.000
75	A	141	ILE	0	-0.135	0.062	13.822	0.017	0.017	0.000	0.000	0.000	0.000
76	A	142	LEU	0	0.087	-0.119	17.008	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	142	LEU	0	-0.073	0.124	20.440	0.002	0.002	0.000	0.000	0.000	0.000
78	A	143	GLU	0	0.076	-0.115	20.770	0.030	0.030	0.000	0.000	0.000	0.000
79	A	143	GLU	-1	-0.892	-0.788	22.312	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	144	LYS	0	0.068	-0.084	22.878	0.019	0.019	0.000	0.000	0.000	0.000
81	A	144	LYS	1	0.793	1.043	26.139	0.037	0.037	0.000	0.000	0.000	0.000
82	A	145	ARG	0	0.090	-0.096	24.852	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	145	ARG	1	0.820	1.043	20.870	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	146	THR	0	0.000	-0.100	25.646	0.011	0.011	0.000	0.000	0.000	0.000
85	A	146	THR	0	0.008	0.109	27.195	0.000	0.000	0.000	0.000	0.000	0.000
86	A	147	ASN	0	0.010	-0.090	27.389	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	147	ASN	0	-0.032	0.109	29.280	0.006	0.006	0.000	0.000	0.000	0.000
88	A	148	GLY	0	0.087	-0.091	27.922	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	149	ILE	0	0.065	-0.028	24.077	0.018	0.018	0.000	0.000	0.000	0.000
90	A	149	ILE	0	-0.044	0.149	22.357	0.000	0.000	0.000	0.000	0.000	0.000
91	A	150	ARG	0	0.051	-0.112	21.471	0.004	0.004	0.000	0.000	0.000	0.000
92	A	150	ARG	1	0.784	1.012	20.844	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	151	ASN	0	0.025	-0.059	17.258	0.015	0.015	0.000	0.000	0.000	0.000
94	A	151	ASN	0	-0.113	0.008	15.526	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	152	PHE	0	0.140	-0.059	17.274	0.029	0.029	0.000	0.000	0.000	0.000
96	A	152	PHE	0	-0.015	0.100	17.854	0.000	0.000	0.000	0.000	0.000	0.000
97	A	153	GLU	0	0.027	-0.129	13.788	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	153	GLU	-1	-0.855	-0.792	13.383	-0.110	-0.110	0.000	0.000	0.000	0.000
99	A	154	ILE	0	0.057	-0.091	12.429	0.093	0.093	0.000	0.000	0.000	0.000
100	A	154	ILE	0	-0.052	0.126	11.496	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	155	ASN	0	0.138	-0.065	10.706	-0.205	-0.205	0.000	0.000	0.000	0.000
102	A	155	ASN	0	-0.167	0.019	11.835	0.036	0.036	0.000	0.000	0.000	0.000
103	A	156	ASN	0	0.155	-0.055	8.923	0.019	0.019	0.000	0.000	0.000	0.000
104	A	156	ASN	0	-0.094	0.066	6.908	0.161	0.161	0.000	0.000	0.000	0.000
105	A	157	ASN	0	0.043	-0.078	10.287	0.014	0.014	0.000	0.000	0.000	0.000
106	A	157	ASN	0	-0.099	0.065	13.140	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	158	GLY	0	0.045	-0.093	13.434	0.067	0.067	0.000	0.000	0.000	0.000
108	A	159	ASN	0	0.081	0.012	15.043	0.019	0.019	0.000	0.000	0.000	0.000
109	A	159	ASN	0	-0.121	0.047	15.952	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	160	MET	0	0.183	-0.079	15.215	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	160	MET	0	-0.096	0.136	17.883	0.005	0.005	0.000	0.000	0.000	0.000
112	A	161	ARG	0	0.010	-0.077	16.948	0.037	0.037	0.000	0.000	0.000	0.000
113	A	161	ARG	1	0.675	0.949	16.108	0.092	0.092	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.124	-0.109	18.232	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	162	ILE	0	-0.060	0.125	20.995	0.003	0.003	0.000	0.000	0.000	0.000
116	A	163	PHE	0	0.101	-0.075	19.114	0.016	0.016	0.000	0.000	0.000	0.000
117	A	163	PHE	0	-0.155	0.065	18.243	0.017	0.017	0.000	0.000	0.000	0.000
118	A	164	GLY	0	0.035	-0.095	20.298	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	165	TYR	0	0.070	0.000	23.742	0.015	0.015	0.000	0.000	0.000	0.000
120	A	165	TYR	0	-0.129	0.055	25.437	0.001	0.001	0.000	0.000	0.000	0.000
121	A	166	LYS	0	-0.016	-0.080	26.682	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	166	LYS	1	0.835	1.038	30.143	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	167	MET	0	0.187	-0.076	28.926	0.002	0.002	0.000	0.000	0.000	0.000
124	A	167	MET	0	-0.089	0.107	26.153	0.001	0.001	0.000	0.000	0.000	0.000
125	A	168	MET	0	0.053	-0.128	30.053	0.005	0.005	0.000	0.000	0.000	0.000
126	A	168	MET	0	-0.088	0.118	33.670	0.000	0.000	0.000	0.000	0.000	0.000
127	A	169	GLU	0	0.149	-0.062	32.671	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	169	GLU	-1	-0.959	-0.824	33.916	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	170	HIS	0	0.116	-0.076	34.146	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	170	HIS	0	-0.049	0.101	36.441	0.004	0.004	0.000	0.000	0.000	0.000
131	A	171	HIS	0	0.042	-0.100	32.009	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	171	HIS	0	-0.125	0.054	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	172	ILE	0	0.147	-0.062	29.624	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	172	ILE	0	-0.095	0.073	28.939	0.001	0.001	0.000	0.000	0.000	0.000
135	A	173	GLN	0	0.108	-0.095	30.568	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	173	GLN	0	-0.122	0.064	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	LYS	0	0.093	-0.083	32.375	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.790	0.980	31.527	0.076	0.076	0.000	0.000	0.000	0.000
139	A	175	PHE	0	0.066	-0.054	27.796	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	175	PHE	0	-0.114	0.051	25.730	0.001	0.001	0.000	0.000	0.000	0.000
141	A	176	THR	0	0.019	-0.074	28.555	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.087	0.029	29.422	0.005	0.005	0.000	0.000	0.000	0.000
143	A	177	ASP	0	0.072	-0.086	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	177	ASP	-1	-1.018	-0.860	33.186	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	178	ILE	0	0.008	-0.107	29.549	0.001	0.001	0.000	0.000	0.000	0.000
146	A	178	ILE	0	-0.103	0.094	27.041	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	179	GLY	0	0.031	-0.102	28.368	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	180	MET	0	-0.009	-0.039	25.220	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	180	MET	0	-0.090	0.109	21.944	0.004	0.004	0.000	0.000	0.000	0.000
150	A	181	SER	0	0.107	-0.066	24.848	0.016	0.016	0.000	0.000	0.000	0.000
151	A	181	SER	0	-0.063	0.072	23.974	0.003	0.003	0.000	0.000	0.000	0.000
152	A	182	CYS	0	0.064	-0.099	24.988	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	182	CYS	0	-0.095	0.106	27.733	0.004	0.004	0.000	0.000	0.000	0.000
154	A	183	LYS	0	0.096	-0.096	24.942	0.004	0.004	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.837	1.062	22.989	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	184	ILE	0	0.085	-0.093	25.564	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	ILE	0	-0.036	0.138	28.459	0.001	0.001	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.108	-0.115	25.698	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	ALA	0	-0.086	0.110	24.815	0.003	0.003	0.000	0.000	0.000	0.000
160	A	186	LYS	0	-0.064	-0.157	26.962	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	186	LYS	1	0.922	1.107	29.815	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	187	ASN	0	0.135	-0.057	27.985	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	187	ASN	0	-0.044	0.081	24.668	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	188	GLY	0	-0.015	-0.121	28.951	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	189	ASN	0	0.087	0.024	24.332	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.107	0.042	22.332	0.000	0.000	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.067	-0.121	24.780	0.008	0.008	0.000	0.000	0.000	0.000
168	A	190	VAL	0	-0.056	0.128	25.666	0.000	0.000	0.000	0.000	0.000	0.000
169	A	191	TYR	0	0.095	-0.063	21.677	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	191	TYR	0	-0.128	0.061	19.065	0.015	0.015	0.000	0.000	0.000	0.000
171	A	192	LEU	0	0.118	-0.087	22.029	0.011	0.011	0.000	0.000	0.000	0.000
172	A	192	LEU	0	-0.039	0.108	23.061	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	ASP	0	0.112	-0.071	20.435	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	193	ASP	-1	-0.883	-0.800	18.610	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	194	ILE	0	0.079	-0.097	20.522	0.024	0.024	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.023	0.152	21.306	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	195	LYS	0	0.067	-0.102	19.579	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.794	1.031	17.672	0.275	0.275	0.000	0.000	0.000	0.000
179	A	196	ARG	0	0.073	-0.113	17.406	0.045	0.045	0.000	0.000	0.000	0.000
180	A	196	ARG	1	0.661	0.958	13.247	0.741	0.741	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.008	-0.081	18.839	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	197	SER	0	-0.014	0.048	22.461	0.008	0.008	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.185	-0.068	21.220	0.000	0.000	0.000	0.000	0.000	0.000
184	A	198	ALA	0	-0.081	0.104	22.026	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	GLU	0	-0.006	-0.135	22.406	0.008	0.008	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.846	-0.784	24.706	-0.280	-0.280	0.000	0.000	0.000	0.000
187	A	200	ASN	0	0.133	-0.070	23.442	0.021	0.021	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.149	0.062	22.600	0.017	0.017	0.000	0.000	0.000	0.000
189	A	201	ILE	0	0.129	-0.071	20.808	0.031	0.031	0.000	0.000	0.000	0.000
190	A	201	ILE	0	-0.105	0.091	17.867	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	202	GLU	0	0.133	-0.095	21.982	0.012	0.012	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.884	-0.799	25.256	-0.209	-0.209	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.069	-0.101	25.184	0.017	0.017	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.062	0.114	26.671	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	VAL	0	0.081	-0.107	23.790	0.023	0.023	0.000	0.000	0.000	0.000
196	A	204	VAL	0	-0.095	0.090	22.332	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	ILE	0	0.051	-0.113	23.825	0.023	0.023	0.000	0.000	0.000	0.000
198	A	205	ILE	0	-0.066	0.109	20.608	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	206	THR	0	0.088	-0.066	24.685	0.015	0.015	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.063	0.058	27.971	0.003	0.003	0.000	0.000	0.000	0.000
201	A	207	VAL	0	0.072	-0.101	28.278	0.012	0.012	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.080	0.122	28.161	0.001	0.001	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.102	-0.119	25.931	0.018	0.018	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.069	0.094	25.411	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.031	-0.108	27.442	0.013	0.013	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.060	0.062	27.580	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	GLU	0	0.053	-0.107	29.548	0.009	0.009	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.908	-0.789	32.120	-0.091	-0.091	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.182	-0.181	30.768	0.020	0.020	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.004	0.036	28.486	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:104:MET)