FMO DATABASE

FMODB ID: 856ZY

Calculation Name: 5U15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U15

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2101241.228218
FMO2-HF: Nuclear repulsion	2019277.602188
FMO2-HF: Total energy	-81963.62603
FMO2-MP2: Total energy	-82201.102872

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:1:GLN)

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

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.
1.578	5.442	1.388	-1.72	-3.533	0

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.003

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].
3	A	3	GLN	0	-0.020	-0.003	2.224	-0.425	2.745	1.370	-1.546	-2.995
4	A	4	LEU	0	-0.026	-0.016	4.995	1.113	1.202	-0.001	-0.008	-0.080
5	A	5	VAL	0	0.020	0.011	8.143	-0.076	-0.076	0.000	0.000	0.000
6	A	6	GLN	0	-0.008	-0.047	10.672	0.246	0.246	0.000	0.000	0.000
7	A	7	SER	0	0.034	0.031	14.389	-0.095	-0.095	0.000	0.000	0.000
8	A	8	GLY	0	0.021	0.011	17.317	-0.023	-0.023	0.000	0.000	0.000
9	A	9	ALA	0	-0.018	-0.012	19.245	0.051	0.051	0.000	0.000	0.000
10	A	10	GLU	-1	-0.923	-0.961	22.263	-0.498	-0.498	0.000	0.000	0.000
11	A	11	VAL	0	0.001	-0.002	25.417	0.018	0.018	0.000	0.000	0.000
12	A	12	LYS	1	0.914	0.962	28.270	0.383	0.383	0.000	0.000	0.000
13	A	13	LYS	1	0.987	0.989	31.639	0.234	0.234	0.000	0.000	0.000
14	A	14	PRO	0	0.019	-0.006	34.690	-0.002	-0.002	0.000	0.000	0.000
15	A	15	GLY	0	-0.031	-0.005	36.151	0.007	0.007	0.000	0.000	0.000
16	A	16	ALA	0	-0.029	-0.005	33.228	0.005	0.005	0.000	0.000	0.000
17	A	17	SER	0	0.053	0.012	30.220	0.011	0.011	0.000	0.000	0.000
18	A	18	VAL	0	-0.040	-0.017	24.818	-0.012	-0.012	0.000	0.000	0.000
19	A	19	LYS	1	0.977	0.991	23.358	0.343	0.343	0.000	0.000	0.000
20	A	20	VAL	0	0.007	0.019	18.536	-0.030	-0.030	0.000	0.000	0.000
21	A	21	SER	0	-0.009	-0.006	17.208	0.029	0.029	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	0.001	13.403	-0.074	-0.074	0.000	0.000	0.000
23	A	23	LYS	1	0.946	0.992	10.709	1.265	1.265	0.000	0.000	0.000
24	A	24	ALA	0	0.007	-0.002	9.351	-0.397	-0.397	0.000	0.000	0.000
25	A	25	SER	0	-0.057	-0.028	6.063	-0.229	-0.229	0.000	0.000	0.000
26	A	26	GLY	0	0.093	0.037	3.307	-1.499	-1.191	0.020	-0.144	-0.184
27	A	27	TYR	0	-0.010	-0.014	3.917	2.955	3.252	-0.001	-0.022	-0.274
28	A	28	THR	0	0.026	0.012	7.094	-0.498	-0.498	0.000	0.000	0.000
29	A	29	PHE	0	0.042	0.024	10.773	-0.090	-0.090	0.000	0.000	0.000
30	A	30	THR	0	-0.009	-0.014	12.427	-0.032	-0.032	0.000	0.000	0.000
31	A	31	GLY	0	0.047	0.025	14.000	-0.024	-0.024	0.000	0.000	0.000
32	A	32	TYR	0	-0.015	-0.013	10.953	0.180	0.180	0.000	0.000	0.000
33	A	33	TYR	0	0.011	0.015	14.574	-0.090	-0.090	0.000	0.000	0.000
34	A	34	MET	0	-0.020	0.011	12.484	-0.037	-0.037	0.000	0.000	0.000
35	A	35	HIS	0	0.035	0.027	16.594	-0.005	-0.005	0.000	0.000	0.000
36	A	36	TRP	0	0.019	-0.001	17.634	-0.115	-0.115	0.000	0.000	0.000
37	A	37	VAL	0	0.001	-0.001	19.503	0.067	0.067	0.000	0.000	0.000
38	A	38	ARG	1	0.859	0.928	20.447	0.211	0.211	0.000	0.000	0.000
39	A	39	GLN	0	0.003	0.001	22.135	-0.008	-0.008	0.000	0.000	0.000
40	A	40	ALA	0	0.039	0.030	24.366	-0.030	-0.030	0.000	0.000	0.000
41	A	41	PRO	0	0.006	-0.014	27.093	-0.003	-0.003	0.000	0.000	0.000
42	A	42	GLY	0	0.008	0.016	27.376	0.023	0.023	0.000	0.000	0.000
43	A	43	GLN	0	-0.026	-0.005	28.190	0.028	0.028	0.000	0.000	0.000
44	A	44	GLY	0	0.018	0.005	26.528	-0.021	-0.021	0.000	0.000	0.000
45	A	45	LEU	0	-0.022	-0.016	20.612	-0.012	-0.012	0.000	0.000	0.000
46	A	46	GLU	-1	-0.807	-0.914	24.298	-0.176	-0.176	0.000	0.000	0.000
47	A	47	TRP	0	-0.042	-0.027	21.763	-0.026	-0.026	0.000	0.000	0.000
48	A	48	MET	0	-0.014	-0.006	23.583	-0.002	-0.002	0.000	0.000	0.000
49	A	49	GLY	0	0.035	0.004	23.674	0.022	0.022	0.000	0.000	0.000
50	A	50	TRP	0	-0.013	0.015	20.702	-0.037	-0.037	0.000	0.000	0.000
51	A	51	ILE	0	0.026	-0.015	19.410	0.003	0.003	0.000	0.000	0.000
52	A	52	ASN	0	0.023	0.016	19.566	0.032	0.032	0.000	0.000	0.000
53	A	53	PRO	0	0.032	0.016	16.180	-0.017	-0.017	0.000	0.000	0.000
54	A	54	ASN	0	0.054	0.034	18.989	0.009	0.009	0.000	0.000	0.000
55	A	55	SER	0	-0.029	-0.006	20.152	-0.018	-0.018	0.000	0.000	0.000
56	A	56	GLY	0	-0.029	-0.026	22.820	-0.018	-0.018	0.000	0.000	0.000
57	A	57	GLY	0	-0.014	0.002	24.129	-0.023	-0.023	0.000	0.000	0.000
58	A	58	THR	0	-0.014	-0.011	23.984	0.001	0.001	0.000	0.000	0.000
59	A	59	ASN	0	0.003	0.001	25.873	0.018	0.018	0.000	0.000	0.000
60	A	60	TYR	0	0.047	0.018	25.796	-0.014	-0.014	0.000	0.000	0.000
61	A	61	ALA	0	0.018	0.019	27.925	0.019	0.019	0.000	0.000	0.000
62	A	62	GLN	0	0.048	0.001	29.490	-0.016	-0.016	0.000	0.000	0.000
63	A	63	LYS	1	0.870	0.948	31.194	0.160	0.160	0.000	0.000	0.000
64	A	64	PHE	0	-0.035	-0.023	28.126	-0.011	-0.011	0.000	0.000	0.000
65	A	65	GLN	0	0.067	0.046	31.336	-0.006	-0.006	0.000	0.000	0.000
66	A	66	GLY	0	0.001	0.001	33.005	0.003	0.003	0.000	0.000	0.000
67	A	67	ARG	1	0.682	0.786	31.650	0.210	0.210	0.000	0.000	0.000
68	A	68	VAL	0	0.003	0.010	26.269	-0.020	-0.020	0.000	0.000	0.000
69	A	69	THR	0	0.016	0.015	27.095	0.032	0.032	0.000	0.000	0.000
70	A	70	MET	0	-0.067	-0.005	22.543	-0.029	-0.029	0.000	0.000	0.000
71	A	71	THR	0	0.001	0.001	22.750	0.026	0.026	0.000	0.000	0.000
72	A	72	ARG	1	0.837	0.902	18.993	-0.036	-0.036	0.000	0.000	0.000
73	A	73	ASP	-1	-0.821	-0.890	18.978	-0.183	-0.183	0.000	0.000	0.000
74	A	74	THR	0	-0.017	-0.024	16.988	-0.066	-0.066	0.000	0.000	0.000
75	A	75	SER	0	-0.023	-0.013	16.381	0.030	0.030	0.000	0.000	0.000
76	A	76	ILE	0	0.018	0.014	15.525	-0.025	-0.025	0.000	0.000	0.000
77	A	77	SER	0	-0.060	-0.030	11.936	-0.106	-0.106	0.000	0.000	0.000
78	A	78	THR	0	-0.015	-0.003	13.309	-0.240	-0.240	0.000	0.000	0.000
79	A	79	ALA	0	-0.004	0.000	15.836	0.132	0.132	0.000	0.000	0.000
80	A	80	TYR	0	-0.017	-0.028	17.749	-0.095	-0.095	0.000	0.000	0.000
81	A	81	MET	0	-0.012	0.020	20.564	0.076	0.076	0.000	0.000	0.000
82	A	82	GLU	-1	-0.919	-0.969	22.682	-0.300	-0.300	0.000	0.000	0.000
83	A	83	LEU	0	-0.013	-0.002	26.086	0.033	0.033	0.000	0.000	0.000
84	A	84	SER	0	0.034	0.003	28.433	-0.007	-0.007	0.000	0.000	0.000
85	A	85	ARG	1	0.902	0.952	32.056	0.157	0.157	0.000	0.000	0.000
86	A	86	LEU	0	-0.023	0.008	29.351	0.007	0.007	0.000	0.000	0.000
87	A	87	ARG	1	1.010	0.999	33.319	0.193	0.193	0.000	0.000	0.000
88	A	88	SER	0	0.064	0.015	33.259	-0.011	-0.011	0.000	0.000	0.000
89	A	89	ASP	-1	-0.928	-0.962	33.023	-0.225	-0.225	0.000	0.000	0.000
90	A	90	ASP	-1	-0.743	-0.819	29.626	-0.244	-0.244	0.000	0.000	0.000
91	A	91	THR	0	-0.006	0.034	28.218	-0.035	-0.035	0.000	0.000	0.000
92	A	92	ALA	0	-0.006	-0.006	25.060	0.018	0.018	0.000	0.000	0.000
93	A	93	VAL	0	0.006	0.020	19.392	-0.025	-0.025	0.000	0.000	0.000
94	A	94	TYR	0	-0.021	-0.044	20.620	0.056	0.056	0.000	0.000	0.000
95	A	95	TYR	0	0.028	0.037	15.456	-0.102	-0.102	0.000	0.000	0.000
96	A	97	ALA	0	0.072	0.018	13.210	-0.149	-0.149	0.000	0.000	0.000
97	A	98	ARG	1	0.808	0.898	7.702	-0.954	-0.954	0.000	0.000	0.000
98	A	99	GLY	0	0.029	0.016	12.712	0.019	0.019	0.000	0.000	0.000
99	A	100	GLY	0	0.026	0.010	13.813	0.103	0.103	0.000	0.000	0.000
100	A	101	TRP	0	0.010	-0.013	13.852	-0.069	-0.069	0.000	0.000	0.000
101	A	102	ILE	0	-0.066	-0.025	15.702	-0.081	-0.081	0.000	0.000	0.000
102	A	103	SER	0	-0.191	-0.114	18.618	0.046	0.046	0.000	0.000	0.000
103	A	104	LEU	0	0.114	0.030	21.473	-0.048	-0.048	0.000	0.000	0.000
104	A	105	TYR	0	0.037	0.073	24.538	0.020	0.020	0.000	0.000	0.000
105	A	106	TYR	0	0.023	0.005	23.576	-0.008	-0.008	0.000	0.000	0.000
106	A	107	ASP	-1	-0.840	-0.895	24.060	0.146	0.146	0.000	0.000	0.000
107	A	108	SER	0	-0.018	-0.018	20.082	0.005	0.005	0.000	0.000	0.000
108	A	109	SER	0	-0.077	-0.053	20.362	-0.009	-0.009	0.000	0.000	0.000
109	A	110	GLY	0	0.003	-0.008	21.657	-0.039	-0.039	0.000	0.000	0.000
110	A	111	TYR	0	-0.031	-0.016	19.092	-0.020	-0.020	0.000	0.000	0.000
111	A	112	PRO	0	-0.005	0.012	19.383	-0.013	-0.013	0.000	0.000	0.000
112	A	113	ASN	0	-0.025	-0.021	15.948	-0.057	-0.057	0.000	0.000	0.000
113	A	114	PHE	0	-0.005	-0.014	14.249	0.044	0.044	0.000	0.000	0.000
114	A	115	ASP	-1	-0.768	-0.855	9.706	0.364	0.364	0.000	0.000	0.000
115	A	116	TYR	0	-0.021	-0.014	4.897	-0.009	-0.009	0.000	0.000	0.000
116	A	117	TRP	0	0.000	-0.014	9.591	0.146	0.146	0.000	0.000	0.000
117	A	118	GLY	0	0.025	0.000	10.001	-0.364	-0.364	0.000	0.000	0.000
118	A	119	GLN	0	-0.002	0.008	11.691	-0.029	-0.029	0.000	0.000	0.000
119	A	120	GLY	0	-0.003	0.003	12.992	0.149	0.149	0.000	0.000	0.000
120	A	121	THR	0	-0.033	-0.032	16.424	-0.075	-0.075	0.000	0.000	0.000
121	A	122	LEU	0	-0.032	-0.008	19.131	0.074	0.074	0.000	0.000	0.000
122	A	123	VAL	0	0.029	0.026	22.517	-0.005	-0.005	0.000	0.000	0.000
123	A	124	THR	0	-0.022	-0.019	25.545	0.025	0.025	0.000	0.000	0.000
124	A	125	VAL	0	-0.036	-0.026	28.902	0.008	0.008	0.000	0.000	0.000
125	A	126	SER	0	0.024	-0.003	31.998	0.019	0.019	0.000	0.000	0.000
126	A	127	GLY	0	-0.016	-0.028	35.384	-0.002	-0.002	0.000	0.000	0.000
127	A	128	ALA	0	-0.029	0.010	38.599	0.011	0.011	0.000	0.000	0.000
128	A	129	SER	0	-0.010	-0.005	39.667	-0.010	-0.010	0.000	0.000	0.000
129	A	130	THR	0	-0.010	-0.013	41.902	-0.001	-0.001	0.000	0.000	0.000
130	A	131	LYS	1	0.930	0.977	43.097	0.170	0.170	0.000	0.000	0.000
131	A	132	GLY	0	0.030	0.019	45.211	-0.007	-0.007	0.000	0.000	0.000
132	A	133	PRO	0	-0.014	-0.006	46.216	0.004	0.004	0.000	0.000	0.000
133	A	134	SER	0	-0.005	0.018	48.179	0.008	0.008	0.000	0.000	0.000
134	A	135	VAL	0	0.012	-0.001	50.106	-0.003	-0.003	0.000	0.000	0.000
135	A	136	PHE	0	-0.031	-0.021	52.179	0.007	0.007	0.000	0.000	0.000
136	A	137	PRO	0	-0.059	-0.020	53.151	-0.004	-0.004	0.000	0.000	0.000
137	A	138	LEU	0	0.019	0.009	50.230	0.002	0.002	0.000	0.000	0.000
138	A	149	THR	0	-0.019	-0.023	55.039	0.002	0.002	0.000	0.000	0.000
139	A	150	ALA	0	-0.030	-0.002	57.380	0.002	0.002	0.000	0.000	0.000
140	A	151	ALA	0	0.015	0.007	53.157	-0.004	-0.004	0.000	0.000	0.000
141	A	152	LEU	0	-0.009	0.004	53.606	0.003	0.003	0.000	0.000	0.000
142	A	153	GLY	0	0.090	0.021	51.373	-0.006	-0.006	0.000	0.000	0.000
143	A	154	CYS	0	-0.102	-0.035	50.706	0.001	0.001	0.000	0.000	0.000
144	A	155	LEU	0	-0.008	0.000	47.978	-0.006	-0.006	0.000	0.000	0.000
145	A	156	VAL	0	0.011	0.002	45.920	0.004	0.004	0.000	0.000	0.000
146	A	157	LYS	1	0.976	0.975	46.483	0.122	0.122	0.000	0.000	0.000
147	A	158	ASP	-1	-0.871	-0.951	45.173	-0.153	-0.153	0.000	0.000	0.000
148	A	159	TYR	0	-0.020	0.009	40.940	0.002	0.002	0.000	0.000	0.000
149	A	160	PHE	0	0.035	0.018	36.619	-0.010	-0.010	0.000	0.000	0.000
150	A	161	PRO	0	-0.009	-0.006	36.866	0.009	0.009	0.000	0.000	0.000
151	A	162	GLU	-1	-0.815	-0.901	35.322	-0.243	-0.243	0.000	0.000	0.000
152	A	163	PRO	0	-0.022	-0.021	36.326	-0.008	-0.008	0.000	0.000	0.000
153	A	164	VAL	0	0.026	-0.004	38.327	0.009	0.009	0.000	0.000	0.000
154	A	165	THR	0	-0.045	-0.035	41.167	-0.006	-0.006	0.000	0.000	0.000
155	A	166	VAL	0	0.027	0.017	43.371	0.008	0.008	0.000	0.000	0.000
156	A	167	SER	0	-0.017	-0.005	46.159	-0.001	-0.001	0.000	0.000	0.000
157	A	168	TRP	0	0.070	0.022	48.748	0.007	0.007	0.000	0.000	0.000
158	A	169	ASN	0	-0.005	-0.025	52.063	-0.001	-0.001	0.000	0.000	0.000
159	A	170	SER	0	-0.026	-0.019	52.632	0.001	0.001	0.000	0.000	0.000
160	A	171	GLY	0	0.009	0.008	50.112	-0.002	-0.002	0.000	0.000	0.000
161	A	172	ALA	0	-0.007	0.015	51.059	-0.002	-0.002	0.000	0.000	0.000
162	A	173	LEU	0	-0.024	0.001	51.764	0.002	0.002	0.000	0.000	0.000
163	A	174	THR	0	0.029	-0.002	47.365	-0.003	-0.003	0.000	0.000	0.000
164	A	175	SER	0	0.009	0.003	47.820	-0.005	-0.005	0.000	0.000	0.000
165	A	176	GLY	0	0.060	0.026	48.348	0.005	0.005	0.000	0.000	0.000
166	A	177	VAL	0	-0.052	-0.016	46.403	0.003	0.003	0.000	0.000	0.000
167	A	178	HIS	0	0.017	0.010	40.656	-0.007	-0.007	0.000	0.000	0.000
168	A	179	THR	0	-0.006	0.011	41.952	0.008	0.008	0.000	0.000	0.000
169	A	180	PHE	0	-0.043	-0.025	41.239	-0.009	-0.009	0.000	0.000	0.000
170	A	181	PRO	0	0.017	-0.008	36.358	-0.001	-0.001	0.000	0.000	0.000
171	A	182	ALA	0	-0.006	0.015	37.995	0.011	0.011	0.000	0.000	0.000
172	A	183	VAL	0	-0.018	-0.001	37.626	-0.009	-0.009	0.000	0.000	0.000
173	A	184	LEU	0	-0.020	-0.016	34.386	0.001	0.001	0.000	0.000	0.000
174	A	185	GLN	0	-0.019	-0.008	37.908	0.011	0.011	0.000	0.000	0.000
175	A	186	SER	0	0.007	-0.003	39.171	-0.009	-0.009	0.000	0.000	0.000
176	A	187	SER	0	-0.003	-0.007	40.249	-0.002	-0.002	0.000	0.000	0.000
177	A	188	GLY	0	-0.015	-0.008	38.346	-0.001	-0.001	0.000	0.000	0.000
178	A	189	LEU	0	-0.068	-0.024	39.305	-0.008	-0.008	0.000	0.000	0.000
179	A	190	TYR	0	0.053	0.021	34.309	-0.003	-0.003	0.000	0.000	0.000
180	A	191	SER	0	-0.005	-0.013	40.993	0.015	0.015	0.000	0.000	0.000
181	A	192	LEU	0	0.005	0.040	41.429	-0.005	-0.005	0.000	0.000	0.000
182	A	193	SER	0	0.020	-0.009	43.636	0.013	0.013	0.000	0.000	0.000
183	A	194	SER	0	0.001	0.012	44.993	-0.010	-0.010	0.000	0.000	0.000
184	A	195	VAL	0	-0.001	-0.019	47.066	0.007	0.007	0.000	0.000	0.000
185	A	196	VAL	0	0.042	0.024	48.303	-0.006	-0.006	0.000	0.000	0.000
186	A	197	THR	0	-0.065	-0.031	50.001	0.006	0.006	0.000	0.000	0.000
187	A	198	VAL	0	0.037	0.012	52.475	-0.001	-0.001	0.000	0.000	0.000
188	A	199	PRO	0	0.027	0.019	56.080	0.002	0.002	0.000	0.000	0.000
189	A	200	SER	0	0.032	-0.015	59.504	-0.001	-0.001	0.000	0.000	0.000
190	A	201	SER	0	-0.031	-0.009	61.928	0.000	0.000	0.000	0.000	0.000
191	A	202	SER	0	0.000	0.017	62.441	0.002	0.002	0.000	0.000	0.000
192	A	203	LEU	0	0.004	-0.001	63.759	-0.003	-0.003	0.000	0.000	0.000
193	A	204	GLY	0	0.016	0.005	65.587	0.000	0.000	0.000	0.000	0.000
194	A	205	THR	0	-0.052	-0.018	65.773	0.001	0.001	0.000	0.000	0.000
195	A	206	GLN	0	0.040	0.005	60.370	-0.004	-0.004	0.000	0.000	0.000
196	A	207	THR	0	-0.057	0.003	61.327	0.000	0.000	0.000	0.000	0.000
197	A	208	TYR	0	0.044	0.009	56.452	-0.003	-0.003	0.000	0.000	0.000
198	A	209	ILE	0	-0.001	0.004	55.554	0.001	0.001	0.000	0.000	0.000
199	A	211	ASN	0	0.002	0.000	50.927	0.002	0.002	0.000	0.000	0.000
200	A	212	VAL	0	0.012	0.013	47.670	-0.008	-0.008	0.000	0.000	0.000
201	A	213	ASN	0	0.007	-0.022	45.532	0.008	0.008	0.000	0.000	0.000
202	A	214	HIS	0	-0.007	0.009	41.272	0.002	0.002	0.000	0.000	0.000
203	A	215	LYS	1	0.942	0.970	41.446	0.224	0.224	0.000	0.000	0.000
204	A	216	PRO	0	0.027	0.017	39.896	0.006	0.006	0.000	0.000	0.000
205	A	217	SER	0	-0.007	0.004	42.504	0.005	0.005	0.000	0.000	0.000
206	A	218	ASN	0	-0.042	-0.018	45.793	0.005	0.005	0.000	0.000	0.000
207	A	219	THR	0	0.010	-0.002	47.272	0.011	0.011	0.000	0.000	0.000
208	A	220	LYS	1	0.948	0.964	48.469	0.134	0.134	0.000	0.000	0.000
209	A	221	VAL	0	-0.022	-0.010	50.893	0.006	0.006	0.000	0.000	0.000
210	A	222	ASP	-1	-0.848	-0.920	52.725	-0.136	-0.136	0.000	0.000	0.000
211	A	223	LYS	1	0.903	0.958	54.625	0.113	0.113	0.000	0.000	0.000
212	A	224	ARG	1	0.998	1.012	55.805	0.098	0.098	0.000	0.000	0.000

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