FMO DATABASE

FMODB ID: GY191

Calculation Name: 1KAF-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptHSide
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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-910044.087816
FMO2-HF: Nuclear repulsion	864942.140744
FMO2-HF: Total energy	-45101.947072
FMO2-MP2: Total energy	-45228.556683

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: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.
-4.519	-1.989	1.395	-1.694	-2.231	-0.004

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 : 0.074 / q_NPA : 0.004

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	-1.063	-0.849	4.306	-1.665	-1.180	0.004	-0.200	-0.289	0.000
5	A	106	ILE	0	0.046	-0.119	3.792	-0.011	1.686	-0.016	-0.921	-0.761	0.003
6	A	106	ILE	0	-0.110	0.094	3.380	-0.038	-0.162	-0.001	0.248	-0.123	0.000
7	A	107	THR	0	0.062	-0.077	5.721	0.061	0.072	-0.002	-0.001	-0.009	0.000
8	A	107	THR	0	-0.032	0.048	9.181	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	108	SER	0	0.107	-0.085	9.455	-0.081	-0.081	0.000	0.000	0.000	0.000
10	A	108	SER	0	0.000	0.102	12.862	0.019	0.019	0.000	0.000	0.000	0.000
11	A	109	ASP	0	0.106	-0.032	12.220	0.054	0.054	0.000	0.000	0.000	0.000
12	A	109	ASP	-1	-0.854	-0.787	13.339	-0.995	-0.995	0.000	0.000	0.000	0.000
13	A	110	MET	0	0.087	-0.108	9.934	0.209	0.209	0.000	0.000	0.000	0.000
14	A	110	MET	0	-0.151	0.082	7.984	-0.123	-0.123	0.000	0.000	0.000	0.000
15	A	111	GLU	0	0.047	-0.116	10.968	0.093	0.093	0.000	0.000	0.000	0.000
16	A	111	GLU	-1	-0.842	-0.780	9.370	-1.615	-1.615	0.000	0.000	0.000	0.000
17	A	112	GLU	0	0.060	-0.109	11.598	0.099	0.099	0.000	0.000	0.000	0.000
18	A	112	GLU	-1	-1.014	-0.841	15.314	-0.660	-0.660	0.000	0.000	0.000	0.000
19	A	113	ASP	0	0.078	-0.098	14.528	0.098	0.098	0.000	0.000	0.000	0.000
20	A	113	ASP	-1	-0.911	-0.812	14.115	-0.616	-0.616	0.000	0.000	0.000	0.000
21	A	114	LYS	0	0.129	-0.059	12.564	0.135	0.135	0.000	0.000	0.000	0.000
22	A	114	LYS	1	0.690	0.971	11.130	0.947	0.947	0.000	0.000	0.000	0.000
23	A	115	ASP	0	0.073	-0.142	14.016	0.082	0.082	0.000	0.000	0.000	0.000
24	A	115	ASP	-1	-0.953	-0.797	14.825	-0.699	-0.699	0.000	0.000	0.000	0.000
25	A	116	LEU	0	0.067	-0.120	16.358	0.070	0.070	0.000	0.000	0.000	0.000
26	A	116	LEU	0	-0.089	0.108	18.734	0.001	0.001	0.000	0.000	0.000	0.000
27	A	117	MET	0	0.127	-0.078	17.305	0.062	0.062	0.000	0.000	0.000	0.000
28	A	117	MET	0	-0.154	0.082	16.260	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	118	LEU	0	0.006	-0.135	17.281	0.061	0.061	0.000	0.000	0.000	0.000
30	A	118	LEU	0	-0.068	0.105	14.722	0.000	0.000	0.000	0.000	0.000	0.000
31	A	119	LYS	0	0.192	-0.043	18.506	0.042	0.042	0.000	0.000	0.000	0.000
32	A	119	LYS	1	0.826	1.058	21.146	0.269	0.269	0.000	0.000	0.000	0.000
33	A	120	LEU	0	0.056	-0.134	21.582	0.033	0.033	0.000	0.000	0.000	0.000
34	A	120	LEU	0	-0.122	0.102	22.355	0.003	0.003	0.000	0.000	0.000	0.000
35	A	121	LEU	0	0.072	-0.082	21.251	0.031	0.031	0.000	0.000	0.000	0.000
36	A	121	LEU	0	-0.088	0.077	18.625	0.002	0.002	0.000	0.000	0.000	0.000
37	A	122	ASP	0	0.092	-0.101	22.349	0.029	0.029	0.000	0.000	0.000	0.000
38	A	122	ASP	-1	-1.011	-0.854	21.715	-0.217	-0.217	0.000	0.000	0.000	0.000
39	A	123	LYS	0	0.071	-0.077	23.999	0.022	0.022	0.000	0.000	0.000	0.000
40	A	123	LYS	1	0.745	1.013	25.906	0.177	0.177	0.000	0.000	0.000	0.000
41	A	124	ASN	0	-0.033	-0.100	26.149	0.014	0.014	0.000	0.000	0.000	0.000
42	A	124	ASN	0	-0.138	0.044	25.979	0.009	0.009	0.000	0.000	0.000	0.000
43	A	125	GLY	0	0.079	-0.092	27.199	0.012	0.012	0.000	0.000	0.000	0.000
44	A	126	PHE	0	0.039	-0.010	23.907	0.020	0.020	0.000	0.000	0.000	0.000
45	A	126	PHE	0	-0.117	0.075	23.119	0.000	0.000	0.000	0.000	0.000	0.000
46	A	127	VAL	0	0.133	-0.079	23.325	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	127	VAL	0	-0.111	0.085	23.863	0.004	0.004	0.000	0.000	0.000	0.000
48	A	128	LEU	0	0.027	-0.134	19.303	0.023	0.023	0.000	0.000	0.000	0.000
49	A	128	LEU	0	-0.001	0.140	17.500	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	129	LYS	0	0.161	-0.025	19.688	0.000	0.000	0.000	0.000	0.000	0.000
51	A	129	LYS	1	0.816	1.022	18.871	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	130	LYS	0	0.044	-0.094	15.703	0.014	0.014	0.000	0.000	0.000	0.000
53	A	130	LYS	1	0.749	0.951	13.818	-0.197	-0.197	0.000	0.000	0.000	0.000
54	A	131	VAL	0	0.085	-0.097	13.085	0.047	0.047	0.000	0.000	0.000	0.000
55	A	131	VAL	0	-0.055	0.141	11.153	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	132	GLU	0	0.039	-0.102	9.983	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	132	GLU	-1	-0.900	-0.836	9.951	0.325	0.325	0.000	0.000	0.000	0.000
58	A	133	ILE	0	0.116	-0.076	5.500	0.096	0.096	-0.002	-0.002	0.004	0.000
59	A	133	ILE	0	-0.052	0.132	3.571	-0.093	-0.105	0.071	0.064	-0.122	0.000
60	A	134	TYR	0	0.107	-0.109	6.195	0.610	0.610	0.000	0.000	0.000	0.000
61	A	134	TYR	0	-0.087	0.097	8.545	0.048	0.048	0.000	0.000	0.000	0.000
62	A	135	ARG	0	0.032	-0.087	5.257	-0.237	-0.237	0.000	0.000	0.000	0.000
63	A	135	ARG	1	0.833	1.022	7.237	-0.870	-0.870	0.000	0.000	0.000	0.000
64	A	136	SER	0	0.006	-0.087	3.726	-0.240	-0.232	-0.001	0.072	-0.079	0.000
65	A	136	SER	0	0.005	0.083	2.614	-0.002	0.476	1.343	-0.935	-0.885	-0.007
66	A	137	ASN	0	0.181	-0.048	4.311	-0.321	-0.334	-0.001	-0.019	0.033	0.000
67	A	137	ASN	0	-0.049	0.101	8.830	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	138	TYR	0	0.103	-0.077	7.442	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	138	TYR	0	-0.099	0.063	8.607	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	139	LEU	0	0.035	-0.108	9.376	0.074	0.074	0.000	0.000	0.000	0.000
71	A	139	LEU	0	-0.127	0.062	10.250	0.050	0.050	0.000	0.000	0.000	0.000
72	A	140	ALA	0	0.173	-0.059	12.264	0.023	0.023	0.000	0.000	0.000	0.000
73	A	140	ALA	0	-0.030	0.131	15.334	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	141	ILE	0	0.063	-0.091	15.242	0.013	0.013	0.000	0.000	0.000	0.000
75	A	141	ILE	0	-0.166	0.054	14.358	0.015	0.015	0.000	0.000	0.000	0.000
76	A	142	LEU	0	0.100	-0.127	17.274	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	142	LEU	0	-0.073	0.118	20.538	0.001	0.001	0.000	0.000	0.000	0.000
78	A	143	GLU	0	0.035	-0.140	20.964	0.028	0.028	0.000	0.000	0.000	0.000
79	A	143	GLU	-1	-0.983	-0.847	22.421	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	144	LYS	0	0.024	-0.108	23.011	0.019	0.019	0.000	0.000	0.000	0.000
81	A	144	LYS	1	0.853	1.081	26.311	0.034	0.034	0.000	0.000	0.000	0.000
82	A	145	ARG	0	0.122	-0.072	25.087	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	145	ARG	1	0.838	1.047	21.541	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	146	THR	0	-0.001	-0.112	25.937	0.010	0.010	0.000	0.000	0.000	0.000
85	A	146	THR	0	0.006	0.123	27.538	0.000	0.000	0.000	0.000	0.000	0.000
86	A	147	ASN	0	0.032	-0.083	27.495	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	147	ASN	0	-0.033	0.114	29.330	0.005	0.005	0.000	0.000	0.000	0.000
88	A	148	GLY	0	0.073	-0.098	27.884	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	149	ILE	0	0.060	-0.030	24.229	0.016	0.016	0.000	0.000	0.000	0.000
90	A	149	ILE	0	-0.042	0.154	22.474	0.000	0.000	0.000	0.000	0.000	0.000
91	A	150	ARG	0	0.072	-0.096	21.560	0.002	0.002	0.000	0.000	0.000	0.000
92	A	150	ARG	1	0.782	1.008	20.991	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	151	ASN	0	0.029	-0.064	17.429	0.010	0.010	0.000	0.000	0.000	0.000
94	A	151	ASN	0	-0.101	0.010	15.500	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	152	PHE	0	0.121	-0.051	17.443	0.026	0.026	0.000	0.000	0.000	0.000
96	A	152	PHE	0	-0.020	0.100	17.956	0.000	0.000	0.000	0.000	0.000	0.000
97	A	153	GLU	0	0.054	-0.153	13.880	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	153	GLU	-1	-0.859	-0.790	13.305	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	154	ILE	0	0.058	-0.071	12.428	0.086	0.086	0.000	0.000	0.000	0.000
100	A	154	ILE	0	-0.057	0.127	11.276	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	155	ASN	0	0.142	-0.064	10.615	-0.194	-0.194	0.000	0.000	0.000	0.000
102	A	155	ASN	0	-0.182	0.027	11.847	0.027	0.027	0.000	0.000	0.000	0.000
103	A	156	ASN	0	0.174	-0.076	8.426	0.011	0.011	0.000	0.000	0.000	0.000
104	A	156	ASN	0	-0.074	0.073	6.736	0.137	0.137	0.000	0.000	0.000	0.000
105	A	157	ASN	0	0.028	-0.073	9.824	0.005	0.005	0.000	0.000	0.000	0.000
106	A	157	ASN	0	-0.102	0.058	12.624	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	158	GLY	0	0.007	-0.108	12.876	0.064	0.064	0.000	0.000	0.000	0.000
108	A	159	ASN	0	0.051	-0.017	14.889	0.013	0.013	0.000	0.000	0.000	0.000
109	A	159	ASN	0	-0.093	0.060	16.180	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	160	MET	0	0.167	-0.059	15.094	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	160	MET	0	-0.107	0.131	17.577	0.003	0.003	0.000	0.000	0.000	0.000
112	A	161	ARG	0	0.032	-0.092	16.617	0.031	0.031	0.000	0.000	0.000	0.000
113	A	161	ARG	1	0.667	0.953	16.334	0.086	0.086	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.150	-0.081	17.996	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	162	ILE	0	-0.068	0.117	21.117	0.002	0.002	0.000	0.000	0.000	0.000
116	A	163	PHE	0	0.077	-0.118	19.337	0.013	0.013	0.000	0.000	0.000	0.000
117	A	163	PHE	0	-0.150	0.089	18.390	0.017	0.017	0.000	0.000	0.000	0.000
118	A	164	GLY	0	0.025	-0.090	20.506	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	165	TYR	0	0.063	0.009	23.931	0.013	0.013	0.000	0.000	0.000	0.000
120	A	165	TYR	0	-0.130	0.053	25.569	0.001	0.001	0.000	0.000	0.000	0.000
121	A	166	LYS	0	-0.004	-0.080	26.756	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	166	LYS	1	0.825	1.033	30.261	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	167	MET	0	0.193	-0.079	29.214	0.003	0.003	0.000	0.000	0.000	0.000
124	A	167	MET	0	-0.087	0.107	26.478	0.000	0.000	0.000	0.000	0.000	0.000
125	A	168	MET	0	0.051	-0.132	30.292	0.005	0.005	0.000	0.000	0.000	0.000
126	A	168	MET	0	-0.083	0.120	33.679	0.000	0.000	0.000	0.000	0.000	0.000
127	A	169	GLU	0	0.170	-0.067	32.785	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	169	GLU	-1	-0.963	-0.824	34.315	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	170	HIS	0	0.120	-0.077	34.290	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	170	HIS	0	-0.041	0.106	37.072	0.003	0.003	0.000	0.000	0.000	0.000
131	A	171	HIS	0	0.041	-0.088	32.034	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	171	HIS	0	-0.120	0.051	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	172	ILE	0	0.142	-0.065	29.764	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	172	ILE	0	-0.085	0.077	29.080	0.001	0.001	0.000	0.000	0.000	0.000
135	A	173	GLN	0	0.076	-0.118	30.694	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	173	GLN	0	-0.107	0.070	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	LYS	0	0.089	-0.082	32.570	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.806	0.999	31.822	0.074	0.074	0.000	0.000	0.000	0.000
139	A	175	PHE	0	0.048	-0.056	27.947	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	175	PHE	0	-0.113	0.050	25.945	0.001	0.001	0.000	0.000	0.000	0.000
141	A	176	THR	0	0.052	-0.081	28.625	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	176	THR	0	-0.052	0.057	29.155	0.005	0.005	0.000	0.000	0.000	0.000
143	A	177	ASP	0	0.001	-0.118	30.190	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	177	ASP	-1	-0.986	-0.847	33.176	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	178	ILE	0	-0.005	-0.108	29.596	0.001	0.001	0.000	0.000	0.000	0.000
146	A	178	ILE	0	-0.092	0.104	26.975	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	179	GLY	0	0.012	-0.110	28.220	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	180	MET	0	-0.005	-0.033	25.223	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	180	MET	0	-0.079	0.111	22.226	0.004	0.004	0.000	0.000	0.000	0.000
150	A	181	SER	0	0.079	-0.070	24.591	0.015	0.015	0.000	0.000	0.000	0.000
151	A	181	SER	0	-0.051	0.074	23.941	0.002	0.002	0.000	0.000	0.000	0.000
152	A	182	CYS	0	0.066	-0.108	24.922	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	182	CYS	0	-0.107	0.098	27.489	0.004	0.004	0.000	0.000	0.000	0.000
154	A	183	LYS	0	0.119	-0.082	25.053	0.004	0.004	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.820	1.058	23.198	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	184	ILE	0	0.100	-0.100	25.583	0.001	0.001	0.000	0.000	0.000	0.000
157	A	184	ILE	0	-0.033	0.140	28.781	0.001	0.001	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.069	-0.121	25.961	0.000	0.000	0.000	0.000	0.000	0.000
159	A	185	ALA	0	-0.094	0.101	25.086	0.003	0.003	0.000	0.000	0.000	0.000
160	A	186	LYS	0	-0.015	-0.147	27.238	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	186	LYS	1	0.933	1.115	29.548	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	187	ASN	0	0.103	-0.072	27.830	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	187	ASN	0	-0.049	0.083	24.507	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	188	GLY	0	-0.025	-0.126	28.997	0.002	0.002	0.000	0.000	0.000	0.000
165	A	189	ASN	0	0.101	0.027	24.449	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.106	0.046	22.566	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.073	-0.114	24.877	0.007	0.007	0.000	0.000	0.000	0.000
168	A	190	VAL	0	-0.061	0.129	25.705	0.000	0.000	0.000	0.000	0.000	0.000
169	A	191	TYR	0	0.105	-0.054	21.711	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	191	TYR	0	-0.147	0.056	19.200	0.013	0.013	0.000	0.000	0.000	0.000
171	A	192	LEU	0	0.140	-0.091	22.118	0.009	0.009	0.000	0.000	0.000	0.000
172	A	192	LEU	0	-0.061	0.102	23.118	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	ASP	0	0.105	-0.068	20.385	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	193	ASP	-1	-0.866	-0.800	18.459	-0.133	-0.133	0.000	0.000	0.000	0.000
175	A	194	ILE	0	0.086	-0.093	20.301	0.023	0.023	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.011	0.155	21.211	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	195	LYS	0	0.070	-0.094	19.517	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.833	1.055	17.840	0.284	0.284	0.000	0.000	0.000	0.000
179	A	196	ARG	0	0.089	-0.108	17.142	0.045	0.045	0.000	0.000	0.000	0.000
180	A	196	ARG	1	0.698	0.957	12.505	0.766	0.766	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.016	-0.069	18.618	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	197	SER	0	-0.012	0.050	22.108	0.009	0.009	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.184	-0.063	20.983	0.000	0.000	0.000	0.000	0.000	0.000
184	A	198	ALA	0	-0.082	0.110	22.132	0.001	0.001	0.000	0.000	0.000	0.000
185	A	199	GLU	0	0.004	-0.142	22.338	0.009	0.009	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.866	-0.789	24.586	-0.281	-0.281	0.000	0.000	0.000	0.000
187	A	200	ASN	0	0.104	-0.085	23.280	0.022	0.022	0.000	0.000	0.000	0.000
188	A	200	ASN	0	-0.138	0.066	22.381	0.018	0.018	0.000	0.000	0.000	0.000
189	A	201	ILE	0	0.136	-0.074	20.554	0.031	0.031	0.000	0.000	0.000	0.000
190	A	201	ILE	0	-0.103	0.094	17.637	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	202	GLU	0	0.102	-0.112	21.709	0.012	0.012	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.916	-0.826	25.031	-0.217	-0.217	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.059	-0.108	24.886	0.017	0.017	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.054	0.121	26.552	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	VAL	0	0.074	-0.107	23.612	0.023	0.023	0.000	0.000	0.000	0.000
196	A	204	VAL	0	-0.096	0.091	22.173	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	ILE	0	0.055	-0.118	23.973	0.023	0.023	0.000	0.000	0.000	0.000
198	A	205	ILE	0	-0.053	0.114	20.745	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	206	THR	0	0.080	-0.059	24.787	0.016	0.016	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.055	0.060	27.806	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	VAL	0	0.098	-0.098	28.142	0.012	0.012	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.089	0.117	28.143	0.001	0.001	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.085	-0.110	26.054	0.016	0.016	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.074	0.088	25.545	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.029	-0.143	27.566	0.014	0.014	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.035	0.068	27.444	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	210	GLU	0	0.010	-0.088	29.379	0.007	0.007	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.916	-0.789	31.875	-0.090	-0.090	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.177	-0.170	31.318	0.016	0.016	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.001	0.010	29.008	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)