FMO DATABASE

FMODB ID: R91M8

Calculation Name: 5UDF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UDF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0D5

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2307674.964279
FMO2-HF: Nuclear repulsion	2228143.637152
FMO2-HF: Total energy	-79531.327127
FMO2-MP2: Total energy	-79765.459943

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:67:ASP)

Summations of interaction energy for fragment #1(A:67:ASP)

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.
-123.435	-126.45	34.4	-14.954	-16.432	0.185

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.762 / q_NPA : -0.882

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	69	GLU	-1	-0.797	-0.909	1.943	28.297	28.119	9.240	-4.186	-4.876	0.046
4	A	70	LEU	0	-0.015	0.005	2.054	-20.261	-20.540	10.620	-3.963	-6.378	0.059
5	A	71	LYS	1	0.955	0.986	3.799	-43.185	-42.634	0.060	-0.175	-0.437	0.003
6	A	72	ASN	0	-0.035	-0.020	5.850	-8.911	-8.911	0.000	0.000	0.000	0.000
7	A	73	ARG	1	0.894	0.938	1.700	-109.512	-112.621	14.480	-6.630	-4.741	0.077
8	A	74	VAL	0	0.038	0.023	7.390	-4.353	-4.353	0.000	0.000	0.000	0.000
9	A	75	LEU	0	-0.018	-0.020	9.621	-3.244	-3.244	0.000	0.000	0.000	0.000
10	A	76	GLY	0	0.039	0.022	11.119	-2.305	-2.305	0.000	0.000	0.000	0.000
11	A	77	MET	0	-0.034	-0.004	12.225	-2.069	-2.069	0.000	0.000	0.000	0.000
12	A	78	VAL	0	0.009	0.014	13.475	-1.624	-1.624	0.000	0.000	0.000	0.000
13	A	79	PRO	0	-0.004	0.004	15.973	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	80	GLN	0	0.000	-0.005	15.134	-1.419	-1.419	0.000	0.000	0.000	0.000
15	A	81	ALA	0	0.066	0.017	19.268	-0.459	-0.459	0.000	0.000	0.000	0.000
16	A	82	THR	0	-0.094	-0.041	23.105	0.097	0.097	0.000	0.000	0.000	0.000
17	A	83	VAL	0	0.041	0.026	26.139	-0.265	-0.265	0.000	0.000	0.000	0.000
18	A	84	SER	0	0.004	-0.008	28.881	0.064	0.064	0.000	0.000	0.000	0.000
19	A	85	SER	0	0.005	-0.004	31.522	-0.341	-0.341	0.000	0.000	0.000	0.000
20	A	86	THR	0	-0.046	-0.033	35.103	0.038	0.038	0.000	0.000	0.000	0.000
21	A	87	GLN	0	-0.053	-0.023	37.549	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	88	ILE	0	-0.023	0.005	35.531	0.176	0.176	0.000	0.000	0.000	0.000
23	A	89	LEU	0	0.073	0.044	33.534	-0.201	-0.201	0.000	0.000	0.000	0.000
24	A	90	THR	0	-0.019	-0.026	36.288	0.197	0.197	0.000	0.000	0.000	0.000
25	A	91	ASP	-1	-0.907	-0.950	38.199	8.519	8.519	0.000	0.000	0.000	0.000
26	A	92	TRP	0	0.004	-0.009	30.753	0.228	0.228	0.000	0.000	0.000	0.000
27	A	93	PRO	0	0.016	-0.001	33.259	0.232	0.232	0.000	0.000	0.000	0.000
28	A	94	GLU	-1	-0.818	-0.882	34.247	8.673	8.673	0.000	0.000	0.000	0.000
29	A	95	LEU	0	0.009	0.009	32.016	0.051	0.051	0.000	0.000	0.000	0.000
30	A	96	VAL	0	0.005	-0.006	28.837	0.197	0.197	0.000	0.000	0.000	0.000
31	A	97	LYS	1	0.801	0.884	30.823	-8.611	-8.611	0.000	0.000	0.000	0.000
32	A	98	ARG	1	0.839	0.920	33.168	-8.666	-8.666	0.000	0.000	0.000	0.000
33	A	99	VAL	0	0.003	0.003	27.967	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	100	GLU	-1	-0.885	-0.964	25.716	12.640	12.640	0.000	0.000	0.000	0.000
35	A	101	ASN	0	-0.046	-0.021	27.956	0.235	0.235	0.000	0.000	0.000	0.000
36	A	102	HIS	0	-0.014	0.000	28.456	-0.540	-0.540	0.000	0.000	0.000	0.000
37	A	103	PRO	0	0.028	0.005	27.795	0.460	0.460	0.000	0.000	0.000	0.000
38	A	104	HIS	1	0.858	0.881	22.780	-13.245	-13.245	0.000	0.000	0.000	0.000
39	A	105	VAL	0	-0.005	0.026	22.795	0.787	0.787	0.000	0.000	0.000	0.000
40	A	106	THR	0	-0.034	-0.031	19.242	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	107	GLY	0	-0.003	0.008	21.186	0.548	0.548	0.000	0.000	0.000	0.000
42	A	108	VAL	0	-0.002	0.006	22.554	0.190	0.190	0.000	0.000	0.000	0.000
43	A	109	ALA	0	0.019	0.013	23.701	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	110	PRO	0	-0.006	0.013	25.561	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	111	PHE	0	-0.060	-0.033	25.832	0.457	0.457	0.000	0.000	0.000	0.000
46	A	112	THR	0	0.048	0.008	27.849	-0.461	-0.461	0.000	0.000	0.000	0.000
47	A	113	GLN	0	0.004	0.028	23.346	0.138	0.138	0.000	0.000	0.000	0.000
48	A	114	LEU	0	-0.014	0.002	27.691	-0.548	-0.548	0.000	0.000	0.000	0.000
49	A	115	GLN	0	0.059	0.017	27.508	0.741	0.741	0.000	0.000	0.000	0.000
50	A	116	GLY	0	-0.029	-0.018	28.724	-0.490	-0.490	0.000	0.000	0.000	0.000
51	A	117	MET	0	-0.042	-0.015	29.168	0.219	0.219	0.000	0.000	0.000	0.000
52	A	118	LEU	0	0.015	0.014	26.175	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	119	THR	0	-0.029	-0.032	29.979	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	120	ALA	0	0.035	-0.002	31.419	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	121	GLN	0	-0.020	-0.015	32.628	-0.145	-0.145	0.000	0.000	0.000	0.000
56	A	122	GLY	0	0.017	0.022	35.532	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	123	GLN	0	0.006	0.025	29.156	-0.303	-0.303	0.000	0.000	0.000	0.000
58	A	124	VAL	0	-0.016	-0.018	31.273	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	125	ALA	0	0.039	0.031	25.818	0.182	0.182	0.000	0.000	0.000	0.000
60	A	126	GLY	0	-0.016	-0.001	27.216	-0.241	-0.241	0.000	0.000	0.000	0.000
61	A	127	ILE	0	-0.030	-0.015	23.551	0.453	0.453	0.000	0.000	0.000	0.000
62	A	128	MET	0	0.000	0.012	22.711	-0.676	-0.676	0.000	0.000	0.000	0.000
63	A	129	VAL	0	-0.009	-0.021	23.642	0.460	0.460	0.000	0.000	0.000	0.000
64	A	130	THR	0	-0.006	-0.016	23.439	-0.166	-0.166	0.000	0.000	0.000	0.000
65	A	131	GLY	0	0.012	-0.002	25.495	0.113	0.113	0.000	0.000	0.000	0.000
66	A	132	ILE	0	0.020	0.005	22.841	0.065	0.065	0.000	0.000	0.000	0.000
67	A	133	ASP	-1	-0.748	-0.871	26.763	10.686	10.686	0.000	0.000	0.000	0.000
68	A	134	PRO	0	0.005	0.003	24.388	0.431	0.431	0.000	0.000	0.000	0.000
69	A	135	LYS	1	0.818	0.902	24.122	-10.314	-10.314	0.000	0.000	0.000	0.000
70	A	136	TYR	0	0.035	0.014	25.285	0.002	0.002	0.000	0.000	0.000	0.000
71	A	137	GLU	-1	-0.791	-0.888	20.123	16.355	16.355	0.000	0.000	0.000	0.000
72	A	138	LYS	1	0.791	0.870	19.459	-13.265	-13.265	0.000	0.000	0.000	0.000
73	A	139	ASN	0	-0.015	0.004	19.092	0.954	0.954	0.000	0.000	0.000	0.000
74	A	140	VAL	0	-0.072	-0.031	18.693	0.363	0.363	0.000	0.000	0.000	0.000
75	A	141	SER	0	-0.016	-0.005	16.214	1.246	1.246	0.000	0.000	0.000	0.000
76	A	142	ILE	0	0.001	0.012	11.032	0.355	0.355	0.000	0.000	0.000	0.000
77	A	143	ILE	0	0.044	0.036	13.777	1.012	1.012	0.000	0.000	0.000	0.000
78	A	144	GLN	0	-0.014	-0.034	15.909	-0.489	-0.489	0.000	0.000	0.000	0.000
79	A	145	ASN	0	-0.069	-0.028	11.786	-2.172	-2.172	0.000	0.000	0.000	0.000
80	A	146	HIS	0	-0.021	-0.016	9.463	4.549	4.549	0.000	0.000	0.000	0.000
81	A	147	ILE	0	-0.028	-0.010	13.862	-0.577	-0.577	0.000	0.000	0.000	0.000
82	A	148	VAL	0	-0.010	0.003	15.657	0.097	0.097	0.000	0.000	0.000	0.000
83	A	149	ALA	0	-0.005	-0.009	18.114	-0.794	-0.794	0.000	0.000	0.000	0.000
84	A	150	GLY	0	0.019	0.011	21.896	0.080	0.080	0.000	0.000	0.000	0.000
85	A	151	SER	0	0.008	-0.002	22.809	0.239	0.239	0.000	0.000	0.000	0.000
86	A	152	LEU	0	0.053	0.025	19.706	-0.462	-0.462	0.000	0.000	0.000	0.000
87	A	153	ASP	-1	-0.821	-0.902	23.788	12.960	12.960	0.000	0.000	0.000	0.000
88	A	154	SER	0	-0.014	-0.011	26.789	-0.698	-0.698	0.000	0.000	0.000	0.000
89	A	155	LEU	0	-0.085	-0.018	25.037	-0.510	-0.510	0.000	0.000	0.000	0.000
90	A	156	LYS	1	0.832	0.896	29.033	-10.174	-10.174	0.000	0.000	0.000	0.000
91	A	157	LYS	1	0.852	0.906	32.515	-8.543	-8.543	0.000	0.000	0.000	0.000
92	A	158	GLY	0	-0.031	-0.019	35.396	-0.175	-0.175	0.000	0.000	0.000	0.000
93	A	159	GLU	-1	-0.860	-0.912	33.321	9.281	9.281	0.000	0.000	0.000	0.000
94	A	160	PHE	0	-0.016	-0.012	33.375	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	161	GLY	0	0.032	0.025	30.314	0.023	0.023	0.000	0.000	0.000	0.000
96	A	162	ILE	0	-0.043	-0.036	26.010	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	163	VAL	0	-0.029	-0.002	21.069	0.007	0.007	0.000	0.000	0.000	0.000
98	A	164	LEU	0	0.015	0.003	21.807	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	165	GLY	0	0.091	0.060	17.838	0.523	0.523	0.000	0.000	0.000	0.000
100	A	166	LYS	1	0.881	0.912	16.363	-16.866	-16.866	0.000	0.000	0.000	0.000
101	A	167	ASP	-1	-0.868	-0.934	16.373	18.008	18.008	0.000	0.000	0.000	0.000
102	A	168	MET	0	-0.012	-0.002	19.166	-1.182	-1.182	0.000	0.000	0.000	0.000
103	A	169	ALA	0	-0.008	0.003	21.555	-0.813	-0.813	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.801	-0.877	21.367	13.866	13.866	0.000	0.000	0.000	0.000
105	A	171	SER	0	-0.072	-0.033	23.329	-0.720	-0.720	0.000	0.000	0.000	0.000
106	A	172	LEU	0	-0.018	-0.016	25.116	-0.604	-0.604	0.000	0.000	0.000	0.000
107	A	173	GLY	0	-0.021	-0.006	26.992	-0.431	-0.431	0.000	0.000	0.000	0.000
108	A	174	LEU	0	-0.054	-0.008	26.481	-0.302	-0.302	0.000	0.000	0.000	0.000
109	A	175	ARG	1	0.818	0.867	23.701	-12.059	-12.059	0.000	0.000	0.000	0.000
110	A	176	LEU	0	0.010	0.006	25.667	-0.160	-0.160	0.000	0.000	0.000	0.000
111	A	177	ASN	0	0.031	0.017	27.430	-0.451	-0.451	0.000	0.000	0.000	0.000
112	A	178	ASP	-1	-0.785	-0.865	29.766	9.967	9.967	0.000	0.000	0.000	0.000
113	A	179	SER	0	-0.124	-0.064	31.475	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	180	VAL	0	0.038	0.026	29.048	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	181	THR	0	-0.045	-0.024	32.266	-0.265	-0.265	0.000	0.000	0.000	0.000
116	A	182	LEU	0	0.017	0.023	29.411	0.171	0.171	0.000	0.000	0.000	0.000
117	A	183	VAL	0	-0.011	-0.025	32.442	-0.414	-0.414	0.000	0.000	0.000	0.000
118	A	184	LEU	0	0.038	0.016	31.801	0.327	0.327	0.000	0.000	0.000	0.000
119	A	185	PRO	0	-0.006	-0.015	33.938	-0.324	-0.324	0.000	0.000	0.000	0.000
120	A	186	GLU	-1	-0.800	-0.861	36.856	8.450	8.450	0.000	0.000	0.000	0.000
121	A	187	ALA	0	0.018	0.001	39.483	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	188	THR	0	-0.039	-0.023	41.511	-0.174	-0.174	0.000	0.000	0.000	0.000
123	A	189	PRO	0	0.017	0.014	45.298	0.040	0.040	0.000	0.000	0.000	0.000
124	A	190	SER	0	-0.018	0.008	48.141	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	191	PRO	0	0.044	-0.005	47.536	0.135	0.135	0.000	0.000	0.000	0.000
126	A	192	ALA	0	-0.001	0.013	45.276	0.043	0.043	0.000	0.000	0.000	0.000
127	A	193	GLY	0	0.010	0.024	43.281	0.176	0.176	0.000	0.000	0.000	0.000
128	A	194	VAL	0	-0.045	-0.047	38.524	0.134	0.134	0.000	0.000	0.000	0.000
129	A	195	VAL	0	-0.008	-0.012	41.744	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	196	PRO	0	-0.026	-0.003	38.474	0.123	0.123	0.000	0.000	0.000	0.000
131	A	197	ARG	1	0.868	0.927	38.052	-8.328	-8.328	0.000	0.000	0.000	0.000
132	A	198	PHE	0	-0.016	-0.005	36.928	0.270	0.270	0.000	0.000	0.000	0.000
133	A	199	LYS	1	0.822	0.924	35.722	-9.042	-9.042	0.000	0.000	0.000	0.000
134	A	200	ARG	1	0.936	0.968	35.143	-8.237	-8.237	0.000	0.000	0.000	0.000
135	A	201	PHE	0	0.029	0.003	31.104	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	202	LYS	1	0.862	0.924	31.943	-9.593	-9.593	0.000	0.000	0.000	0.000
137	A	203	VAL	0	0.034	0.022	25.710	0.218	0.218	0.000	0.000	0.000	0.000
138	A	204	VAL	0	-0.006	-0.013	26.736	-0.198	-0.198	0.000	0.000	0.000	0.000
139	A	205	GLY	0	0.024	-0.007	23.342	0.139	0.139	0.000	0.000	0.000	0.000
140	A	206	ILE	0	-0.037	-0.005	19.000	-0.315	-0.315	0.000	0.000	0.000	0.000
141	A	207	PHE	0	-0.009	0.008	14.835	0.147	0.147	0.000	0.000	0.000	0.000
142	A	208	SER	0	-0.076	-0.064	13.178	-0.442	-0.442	0.000	0.000	0.000	0.000
143	A	209	VAL	0	-0.031	-0.027	9.672	1.462	1.462	0.000	0.000	0.000	0.000
144	A	210	GLY	0	0.000	-0.028	8.702	5.044	5.044	0.000	0.000	0.000	0.000
145	A	211	ALA	0	0.030	0.023	10.491	-1.833	-1.833	0.000	0.000	0.000	0.000
146	A	212	GLU	-1	-0.926	-0.935	13.076	20.315	20.315	0.000	0.000	0.000	0.000
147	A	213	VAL	0	0.035	0.005	12.623	-1.276	-1.276	0.000	0.000	0.000	0.000
148	A	214	ASP	-1	-0.735	-0.857	13.550	22.474	22.474	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.030	-0.031	15.993	-1.371	-1.371	0.000	0.000	0.000	0.000
150	A	216	MET	0	-0.008	0.009	18.163	-0.939	-0.939	0.000	0.000	0.000	0.000
151	A	217	VAL	0	-0.019	-0.003	18.206	-0.709	-0.709	0.000	0.000	0.000	0.000
152	A	218	GLY	0	0.003	-0.006	20.866	0.196	0.196	0.000	0.000	0.000	0.000
153	A	219	TYR	0	-0.013	0.005	18.638	0.009	0.009	0.000	0.000	0.000	0.000
154	A	220	ILE	0	0.030	0.004	24.236	-0.268	-0.268	0.000	0.000	0.000	0.000
155	A	221	ALA	0	0.063	0.037	27.735	0.230	0.230	0.000	0.000	0.000	0.000
156	A	222	LEU	0	-0.006	0.000	29.519	-0.225	-0.225	0.000	0.000	0.000	0.000
157	A	223	TYR	0	0.041	0.023	31.007	-0.102	-0.102	0.000	0.000	0.000	0.000
158	A	224	ASP	-1	-0.813	-0.882	32.650	9.150	9.150	0.000	0.000	0.000	0.000
159	A	225	ALA	0	0.015	-0.003	30.745	-0.170	-0.170	0.000	0.000	0.000	0.000
160	A	226	SER	0	0.011	0.011	32.881	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	227	THR	0	0.003	-0.010	35.994	-0.319	-0.319	0.000	0.000	0.000	0.000
162	A	228	LEU	0	-0.073	-0.043	32.746	-0.280	-0.280	0.000	0.000	0.000	0.000
163	A	229	LEU	0	-0.007	-0.007	34.084	-0.180	-0.180	0.000	0.000	0.000	0.000
164	A	230	ARG	1	0.829	0.932	37.878	-8.183	-8.183	0.000	0.000	0.000	0.000
165	A	231	LEU	0	0.008	0.010	37.477	-0.193	-0.193	0.000	0.000	0.000	0.000
166	A	232	PRO	0	0.005	-0.005	39.736	0.094	0.094	0.000	0.000	0.000	0.000
167	A	233	ASP	-1	-0.831	-0.919	37.607	8.654	8.654	0.000	0.000	0.000	0.000
168	A	234	GLY	0	0.049	0.016	36.155	-0.137	-0.137	0.000	0.000	0.000	0.000
169	A	235	ALA	0	-0.050	-0.011	31.346	0.197	0.197	0.000	0.000	0.000	0.000
170	A	236	GLN	0	0.058	0.027	29.860	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	237	GLY	0	0.045	0.008	30.295	-0.200	-0.200	0.000	0.000	0.000	0.000
172	A	238	VAL	0	-0.039	-0.013	27.742	0.070	0.070	0.000	0.000	0.000	0.000
173	A	239	ARG	1	0.839	0.907	16.656	-17.839	-17.839	0.000	0.000	0.000	0.000
174	A	240	LEU	0	0.012	-0.009	23.039	-0.187	-0.187	0.000	0.000	0.000	0.000
175	A	241	LYS	1	0.808	0.904	16.272	-16.534	-16.534	0.000	0.000	0.000	0.000
176	A	242	LEU	0	0.030	0.026	18.721	-0.832	-0.832	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.839	-0.888	18.103	15.431	15.431	0.000	0.000	0.000	0.000
178	A	244	ASP	-1	-0.872	-0.950	17.245	17.197	17.197	0.000	0.000	0.000	0.000
179	A	245	ILE	0	0.013	0.006	13.656	-0.447	-0.447	0.000	0.000	0.000	0.000
180	A	246	PHE	0	-0.025	-0.019	14.214	-0.423	-0.423	0.000	0.000	0.000	0.000
181	A	247	ALA	0	0.015	0.024	19.428	-0.791	-0.791	0.000	0.000	0.000	0.000
182	A	248	ALA	0	0.001	-0.003	20.552	-0.522	-0.522	0.000	0.000	0.000	0.000
183	A	249	PRO	0	-0.036	-0.023	22.126	-0.389	-0.389	0.000	0.000	0.000	0.000
184	A	250	GLN	0	0.027	0.016	23.763	-0.256	-0.256	0.000	0.000	0.000	0.000
185	A	251	VAL	0	0.027	0.012	24.702	-0.392	-0.392	0.000	0.000	0.000	0.000
186	A	252	ALA	0	0.006	0.008	26.229	-0.340	-0.340	0.000	0.000	0.000	0.000
187	A	253	ASP	-1	-0.862	-0.939	28.147	10.056	10.056	0.000	0.000	0.000	0.000
188	A	254	ASP	-1	-0.957	-0.974	30.436	9.660	9.660	0.000	0.000	0.000	0.000
189	A	255	ILE	0	-0.021	-0.001	28.869	-0.380	-0.380	0.000	0.000	0.000	0.000
190	A	256	VAL	0	-0.006	-0.009	32.104	-0.324	-0.324	0.000	0.000	0.000	0.000
191	A	257	LYS	1	0.835	0.907	32.662	-9.892	-9.892	0.000	0.000	0.000	0.000
192	A	258	ASN	0	-0.088	-0.024	35.872	-0.506	-0.506	0.000	0.000	0.000	0.000
193	A	259	LEU	0	-0.005	0.001	34.489	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	260	PRO	0	0.019	0.023	38.716	-0.106	-0.106	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.056	0.008	39.522	0.157	0.157	0.000	0.000	0.000	0.000
196	A	262	ASN	0	-0.031	0.000	38.622	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	263	PHE	0	0.033	0.005	34.583	0.201	0.201	0.000	0.000	0.000	0.000
198	A	264	TYR	0	-0.024	-0.011	30.412	-0.192	-0.192	0.000	0.000	0.000	0.000
199	A	265	ALA	0	0.056	0.038	29.150	0.217	0.217	0.000	0.000	0.000	0.000
200	A	266	THR	0	-0.034	-0.011	25.833	0.001	0.001	0.000	0.000	0.000	0.000
201	A	267	ASN	0	0.077	0.051	22.676	0.535	0.535	0.000	0.000	0.000	0.000
202	A	268	TRP	0	-0.020	-0.021	16.783	0.062	0.062	0.000	0.000	0.000	0.000
203	A	269	THR	0	-0.052	-0.029	19.657	0.103	0.103	0.000	0.000	0.000	0.000
204	A	270	TYR	0	-0.047	-0.024	21.462	-0.423	-0.423	0.000	0.000	0.000	0.000
205	A	271	THR	0	0.010	-0.007	20.833	0.024	0.024	0.000	0.000	0.000	0.000
206	A	272	HIS	0	-0.042	-0.018	23.076	0.013	0.013	0.000	0.000	0.000	0.000
207	A	273	GLY	0	0.070	0.035	26.616	-0.265	-0.265	0.000	0.000	0.000	0.000
208	A	274	ASN	0	-0.062	-0.030	24.457	0.265	0.265	0.000	0.000	0.000	0.000
209	A	275	LEU	0	0.017	0.023	26.797	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	276	PHE	0	-0.003	0.001	30.447	0.036	0.036	0.000	0.000	0.000	0.000
211	A	277	ASN	0	-0.003	0.003	32.298	-0.127	-0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)