FMO DATABASE

FMODB ID: 76V8K

Calculation Name: 3CKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q45040

Base Structure: X-ray

Registration Date: 2023-09-23

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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2229818.926748
FMO2-HF: Nuclear repulsion	2148956.814447
FMO2-HF: Total energy	-80862.112301
FMO2-MP2: Total energy	-81101.625326

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:28:ASN)

Summations of interaction energy for fragment #1(A:28:ASN)

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.
2.939	6.849	0.01	-1.854	-2.066	-0.002

Interaction energy analysis for fragmet #1(A:28:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.018

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].
3	A	30	VAL	0	-0.019	0.007	3.724	3.040	5.883	-0.008	-1.440	-1.395	-0.002
4	A	31	SER	0	-0.007	-0.001	6.538	-0.504	-0.504	0.000	0.000	0.000	0.000
5	A	32	VAL	0	-0.030	-0.013	8.853	-0.100	-0.100	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.905	-0.952	12.359	0.884	0.884	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.033	-0.022	15.467	-0.122	-0.122	0.000	0.000	0.000	0.000
8	A	35	PRO	0	0.040	0.018	18.265	0.043	0.043	0.000	0.000	0.000	0.000
9	A	36	GLY	0	-0.006	-0.016	21.573	0.003	0.003	0.000	0.000	0.000	0.000
10	A	37	SER	0	-0.089	-0.034	19.741	0.015	0.015	0.000	0.000	0.000	0.000
11	A	38	MET	0	-0.009	0.014	17.876	0.054	0.054	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.951	0.966	12.261	-1.304	-1.304	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.022	0.007	11.941	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	41	LEU	0	-0.018	-0.007	6.190	0.323	0.323	0.000	0.000	0.000	0.000
15	A	42	VAL	0	0.031	0.016	8.348	-0.381	-0.381	0.000	0.000	0.000	0.000
16	A	43	SER	0	0.023	0.016	4.634	0.308	0.331	-0.001	-0.033	0.011	0.000
17	A	44	LYS	1	0.928	0.951	3.123	2.031	2.931	0.020	-0.371	-0.550	0.000
18	A	45	SER	0	-0.018	-0.014	4.570	0.889	1.033	-0.001	-0.010	-0.132	0.000
19	A	46	SER	0	0.021	0.024	6.398	-0.369	-0.369	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.043	0.017	8.860	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.003	-0.015	10.447	0.132	0.132	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.942	-0.959	13.697	-0.703	-0.703	0.000	0.000	0.000	0.000
23	A	50	GLY	0	-0.041	-0.020	13.518	0.104	0.104	0.000	0.000	0.000	0.000
24	A	51	LYS	1	0.884	0.946	13.091	0.687	0.687	0.000	0.000	0.000	0.000
25	A	52	TYR	0	-0.010	-0.003	8.286	-0.287	-0.287	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.878	-0.935	7.193	-1.611	-1.611	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.047	-0.040	8.691	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	55	ILE	0	0.031	0.009	8.905	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.028	0.008	11.221	0.227	0.227	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.006	0.017	13.549	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	58	VAL	0	-0.013	-0.012	15.850	0.045	0.045	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.956	-0.978	19.393	0.217	0.217	0.000	0.000	0.000	0.000
33	A	60	ALA	0	-0.057	-0.037	19.513	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.023	0.001	19.546	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.947	-0.971	12.350	0.403	0.403	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.058	-0.031	15.398	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	64	SER	0	0.043	0.004	12.776	0.008	0.008	0.000	0.000	0.000	0.000
38	A	65	GLY	0	0.026	0.012	12.961	0.057	0.057	0.000	0.000	0.000	0.000
39	A	66	THR	0	-0.038	-0.008	12.157	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	67	SER	0	-0.034	-0.021	13.353	0.132	0.132	0.000	0.000	0.000	0.000
41	A	68	ASP	-1	-0.914	-0.957	14.088	-0.587	-0.587	0.000	0.000	0.000	0.000
42	A	69	LYS	1	0.902	0.967	15.487	0.289	0.289	0.000	0.000	0.000	0.000
43	A	70	ASN	0	0.009	-0.005	11.030	0.030	0.030	0.000	0.000	0.000	0.000
44	A	71	ASN	0	-0.007	-0.007	11.723	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	72	GLY	0	0.050	0.025	13.110	0.145	0.145	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.023	-0.013	14.017	0.034	0.034	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.039	0.024	15.980	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.020	-0.014	17.690	0.074	0.074	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.027	-0.003	13.690	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.944	-0.987	17.335	-0.135	-0.135	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.069	0.027	18.065	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.056	-0.023	20.332	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.969	0.992	22.973	-0.092	-0.092	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.045	0.012	25.079	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.892	-0.928	26.832	0.057	0.057	0.000	0.000	0.000	0.000
56	A	83	ALA	0	-0.001	-0.012	28.054	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	84	SER	0	-0.070	-0.040	28.163	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	85	LYS	1	0.936	0.977	25.482	0.093	0.093	0.000	0.000	0.000	0.000
59	A	86	VAL	0	-0.003	-0.007	22.133	0.013	0.013	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.979	1.000	21.773	0.101	0.101	0.000	0.000	0.000	0.000
61	A	88	LEU	0	-0.004	0.003	17.462	0.030	0.030	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.007	-0.007	19.929	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.028	-0.004	16.541	0.045	0.045	0.000	0.000	0.000	0.000
64	A	91	SER	0	0.036	0.008	20.356	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.835	-0.940	20.678	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.883	-0.944	20.409	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.062	-0.033	17.045	0.036	0.036	0.000	0.000	0.000	0.000
68	A	95	GLY	0	-0.008	0.015	21.022	0.046	0.046	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.044	-0.047	23.871	0.003	0.003	0.000	0.000	0.000	0.000
70	A	97	THR	0	-0.001	0.009	20.535	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	98	THR	0	-0.011	-0.007	23.499	0.009	0.009	0.000	0.000	0.000	0.000
72	A	99	LEU	0	0.009	0.016	21.848	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	100	GLU	-1	-0.917	-0.970	24.754	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	101	VAL	0	0.003	0.006	25.939	0.000	0.000	0.000	0.000	0.000	0.000
75	A	102	PHE	0	0.011	0.001	26.868	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.987	0.975	30.089	0.000	0.000	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.044	0.023	30.148	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.847	-0.913	30.245	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.089	-0.046	29.575	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	107	SER	0	-0.028	-0.009	30.261	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.031	-0.017	33.449	0.005	0.005	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.013	0.002	30.345	0.005	0.005	0.000	0.000	0.000	0.000
83	A	110	VAL	0	-0.038	-0.022	32.133	0.002	0.002	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.036	-0.043	29.820	0.010	0.010	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.944	0.981	29.146	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.958	0.990	24.761	-0.215	-0.215	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.019	0.007	26.998	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.042	-0.022	24.210	0.014	0.014	0.000	0.000	0.000	0.000
89	A	116	ARG	1	0.838	0.882	25.983	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.107	0.055	25.060	0.025	0.025	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.770	-0.831	25.446	0.175	0.175	0.000	0.000	0.000	0.000
92	A	119	GLY	0	-0.052	-0.034	25.424	0.023	0.023	0.000	0.000	0.000	0.000
93	A	120	THR	0	-0.119	-0.061	26.314	0.002	0.002	0.000	0.000	0.000	0.000
94	A	121	ARG	1	0.850	0.904	27.396	-0.212	-0.212	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.001	0.014	29.977	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.860	-0.921	30.523	0.163	0.163	0.000	0.000	0.000	0.000
97	A	124	TYR	0	0.000	-0.023	32.572	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	125	THR	0	0.020	-0.007	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	126	GLY	0	-0.011	-0.009	35.664	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	127	ILE	0	-0.019	-0.002	33.966	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.896	0.954	38.013	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	129	SER	0	0.034	0.008	39.960	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	130	ASP	-1	-0.846	-0.891	41.403	0.006	0.006	0.000	0.000	0.000	0.000
104	A	131	GLY	0	-0.014	-0.007	38.933	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	132	SER	0	-0.057	-0.046	39.774	0.006	0.006	0.000	0.000	0.000	0.000
106	A	133	GLY	0	0.030	-0.002	39.279	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	134	LYS	1	0.878	0.948	39.020	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.030	0.014	37.162	0.001	0.001	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.933	0.980	35.233	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	137	GLU	-1	-0.738	-0.831	34.539	0.101	0.101	0.000	0.000	0.000	0.000
111	A	138	VAL	0	-0.037	-0.026	31.224	0.002	0.002	0.000	0.000	0.000	0.000
112	A	139	LEU	0	0.012	0.003	32.024	0.008	0.008	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.960	0.965	27.125	-0.250	-0.250	0.000	0.000	0.000	0.000
114	A	141	GLY	0	0.060	0.040	33.263	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	142	TYR	0	-0.059	-0.030	36.002	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.002	0.001	35.350	0.006	0.006	0.000	0.000	0.000	0.000
117	A	144	LEU	0	-0.043	-0.007	37.691	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.827	-0.925	38.832	0.106	0.106	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.004	-0.011	41.079	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	147	THR	0	-0.075	-0.025	41.885	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	LEU	0	0.012	0.020	37.046	0.002	0.002	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.016	-0.013	40.814	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	150	ALA	0	0.033	0.006	40.509	0.001	0.001	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.984	-0.971	40.702	0.005	0.005	0.000	0.000	0.000	0.000
125	A	152	LYS	1	0.942	0.971	40.840	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	153	THR	0	-0.008	0.021	38.050	0.003	0.003	0.000	0.000	0.000	0.000
127	A	154	THR	0	0.008	0.001	40.661	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.052	-0.016	38.122	0.002	0.002	0.000	0.000	0.000	0.000
129	A	156	VAL	0	0.008	-0.005	42.548	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	157	VAL	0	-0.006	0.007	44.516	0.005	0.005	0.000	0.000	0.000	0.000
131	A	158	LYS	1	0.881	0.923	46.972	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	159	GLU	-1	-0.903	-0.967	50.590	0.073	0.073	0.000	0.000	0.000	0.000
133	A	160	GLY	0	0.038	0.033	52.849	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.065	-0.059	56.223	0.000	0.000	0.000	0.000	0.000	0.000
135	A	162	VAL	0	0.016	0.027	52.389	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	163	THR	0	-0.053	-0.023	50.376	0.003	0.003	0.000	0.000	0.000	0.000
137	A	164	LEU	0	0.016	0.016	45.747	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	165	SER	0	-0.004	-0.015	46.383	0.003	0.003	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.870	0.924	37.038	-0.092	-0.092	0.000	0.000	0.000	0.000
140	A	167	ASN	0	-0.030	-0.019	42.535	0.002	0.002	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.006	0.000	36.374	0.002	0.002	0.000	0.000	0.000	0.000
142	A	169	SER	0	0.065	0.038	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	170	LYS	1	1.017	0.994	34.751	0.030	0.030	0.000	0.000	0.000	0.000
144	A	171	SER	0	-0.047	-0.028	34.135	0.001	0.001	0.000	0.000	0.000	0.000
145	A	172	GLY	0	0.006	0.003	34.123	0.002	0.002	0.000	0.000	0.000	0.000
146	A	173	GLU	-1	-0.972	-0.976	35.308	0.023	0.023	0.000	0.000	0.000	0.000
147	A	174	VAL	0	0.007	0.001	37.567	0.000	0.000	0.000	0.000	0.000	0.000
148	A	175	SER	0	-0.012	-0.002	40.209	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	176	VAL	0	-0.012	-0.010	43.702	0.003	0.003	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.853	-0.921	46.060	0.030	0.030	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.015	-0.017	49.313	0.004	0.004	0.000	0.000	0.000	0.000
152	A	179	ASN	0	-0.040	-0.012	51.995	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.656	-0.814	55.019	0.046	0.046	0.000	0.000	0.000	0.000
154	A	181	THR	0	-0.022	-0.023	57.655	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.874	-0.901	60.459	0.039	0.039	0.000	0.000	0.000	0.000
156	A	183	SER	0	-0.043	-0.033	62.484	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	184	SER	0	0.041	0.027	65.198	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.023	0.012	65.050	0.001	0.001	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.029	-0.011	65.250	0.001	0.001	0.000	0.000	0.000	0.000
160	A	187	THR	0	-0.062	-0.084	62.401	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	LYS	1	0.883	0.961	60.383	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.844	0.925	55.716	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	190	THR	0	-0.045	-0.022	56.953	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	191	ALA	0	0.023	-0.008	52.275	0.002	0.002	0.000	0.000	0.000	0.000
165	A	192	ALA	0	-0.013	0.013	53.130	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	193	TRP	0	0.037	0.025	43.079	0.004	0.004	0.000	0.000	0.000	0.000
167	A	194	ASN	0	-0.003	0.009	47.988	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	195	SER	0	0.038	-0.001	44.892	0.004	0.004	0.000	0.000	0.000	0.000
169	A	196	GLY	0	0.024	0.021	43.907	0.000	0.000	0.000	0.000	0.000	0.000
170	A	197	THR	0	-0.007	-0.018	43.863	0.000	0.000	0.000	0.000	0.000	0.000
171	A	198	SER	0	0.004	0.019	41.225	0.006	0.006	0.000	0.000	0.000	0.000
172	A	199	THR	0	-0.047	-0.025	43.384	0.007	0.007	0.000	0.000	0.000	0.000
173	A	200	LEU	0	-0.027	-0.010	46.217	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	201	THR	0	-0.011	-0.019	48.626	0.003	0.003	0.000	0.000	0.000	0.000
175	A	202	ILE	0	-0.016	-0.012	50.865	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	203	THR	0	-0.025	-0.015	54.092	0.000	0.000	0.000	0.000	0.000	0.000
177	A	204	VAL	0	0.005	-0.005	57.859	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	ASN	0	-0.001	0.007	60.584	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	206	SER	0	-0.033	-0.017	63.257	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	207	LYS	1	0.899	0.956	61.345	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	208	LYS	1	0.963	0.997	55.337	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	209	THR	0	-0.011	-0.019	55.908	0.002	0.002	0.000	0.000	0.000	0.000
183	A	210	LYS	1	0.890	0.938	51.073	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	211	ASP	-1	-0.772	-0.842	48.287	0.048	0.048	0.000	0.000	0.000	0.000
185	A	212	LEU	0	-0.045	-0.033	45.863	0.005	0.005	0.000	0.000	0.000	0.000
186	A	213	VAL	0	0.023	0.014	41.539	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	214	PHE	0	-0.032	-0.024	40.385	0.007	0.007	0.000	0.000	0.000	0.000
188	A	215	THR	0	0.047	-0.004	36.702	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	216	SER	0	0.031	0.008	34.195	0.003	0.003	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.020	-0.006	32.124	0.001	0.001	0.000	0.000	0.000	0.000
191	A	218	ASN	0	-0.091	-0.061	32.083	0.001	0.001	0.000	0.000	0.000	0.000
192	A	219	THR	0	0.013	0.036	34.600	0.004	0.004	0.000	0.000	0.000	0.000
193	A	220	ILE	0	0.002	-0.003	36.957	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	221	THR	0	0.019	0.019	40.598	0.005	0.005	0.000	0.000	0.000	0.000
195	A	222	VAL	0	-0.001	-0.008	42.886	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	223	GLN	0	-0.004	-0.001	46.624	0.004	0.004	0.000	0.000	0.000	0.000
197	A	224	GLN	0	0.010	0.006	49.178	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	225	TYR	0	-0.062	-0.051	52.437	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	226	ASP	-1	-0.712	-0.864	55.724	0.045	0.045	0.000	0.000	0.000	0.000
200	A	227	SER	0	0.017	-0.005	58.837	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	228	ASN	0	-0.106	-0.051	61.865	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	229	GLY	0	0.009	0.023	59.001	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	230	THR	0	-0.072	-0.046	59.168	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	231	SER	0	-0.055	-0.022	56.684	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	LEU	0	-0.019	0.014	50.112	0.001	0.001	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.899	-0.957	53.580	0.058	0.058	0.000	0.000	0.000	0.000
207	A	234	GLY	0	-0.015	-0.007	51.731	0.003	0.003	0.000	0.000	0.000	0.000
208	A	235	SER	0	-0.033	-0.029	46.344	0.001	0.001	0.000	0.000	0.000	0.000
209	A	236	ALA	0	-0.008	-0.002	44.247	0.001	0.001	0.000	0.000	0.000	0.000
210	A	237	VAL	0	0.007	0.009	43.839	0.005	0.005	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.959	-0.984	36.684	0.146	0.146	0.000	0.000	0.000	0.000
212	A	239	ILE	0	-0.052	-0.023	41.113	0.002	0.002	0.000	0.000	0.000	0.000
213	A	240	THR	0	0.000	-0.006	38.699	0.008	0.008	0.000	0.000	0.000	0.000
214	A	241	LYS	1	0.845	0.915	39.015	-0.110	-0.110	0.000	0.000	0.000	0.000
215	A	242	LEU	0	0.047	0.014	41.310	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	243	ASP	-1	-0.812	-0.921	43.338	0.103	0.103	0.000	0.000	0.000	0.000
217	A	244	GLU	-1	-0.818	-0.910	43.281	0.113	0.113	0.000	0.000	0.000	0.000
218	A	245	ILE	0	0.013	0.018	41.795	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	246	LYS	1	0.896	0.946	46.182	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	247	ASN	0	0.041	0.005	49.144	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	248	ALA	0	-0.038	-0.009	48.679	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	249	LEU	0	-0.006	0.001	48.706	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.898	0.978	52.251	-0.078	-0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASN)