FMO DATABASE

FMODB ID: N97MQ

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	OptHSide
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	-2100606.421403
FMO2-HF: Nuclear repulsion	2018641.846125
FMO2-HF: Total energy	-81964.575278
FMO2-MP2: Total energy	-82201.984745

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.
0.562	4.306	0.467	-1.238	-2.972	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 : -0.012 / q_NPA : -0.014

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	-0.010	0.000	2.556	-1.342	1.488	0.463	-1.037	-2.256
4	A	4	LEU	0	-0.023	-0.009	5.133	0.869	0.950	-0.001	-0.005	-0.074
5	A	5	VAL	0	0.024	0.011	7.991	0.203	0.203	0.000	0.000	0.000
6	A	6	GLN	0	0.012	-0.025	10.686	0.115	0.115	0.000	0.000	0.000
7	A	7	SER	0	0.032	0.032	14.468	0.002	0.002	0.000	0.000	0.000
8	A	8	GLY	0	0.010	0.004	17.388	-0.004	-0.004	0.000	0.000	0.000
9	A	9	ALA	0	-0.028	-0.018	19.665	0.014	0.014	0.000	0.000	0.000
10	A	10	GLU	-1	-0.777	-0.889	22.468	-0.362	-0.362	0.000	0.000	0.000
11	A	11	VAL	0	-0.008	-0.003	25.565	0.013	0.013	0.000	0.000	0.000
12	A	12	LYS	1	0.814	0.905	27.363	0.343	0.343	0.000	0.000	0.000
13	A	13	LYS	1	0.935	0.971	31.711	0.189	0.189	0.000	0.000	0.000
14	A	14	PRO	0	0.019	-0.010	34.775	-0.007	-0.007	0.000	0.000	0.000
15	A	15	GLY	0	-0.033	-0.007	36.237	0.008	0.008	0.000	0.000	0.000
16	A	16	ALA	0	-0.025	-0.003	33.334	0.000	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.037	0.005	30.116	0.006	0.006	0.000	0.000	0.000
18	A	18	VAL	0	-0.032	-0.010	24.897	0.001	0.001	0.000	0.000	0.000
19	A	19	LYS	1	0.883	0.931	22.988	0.387	0.387	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	0.012	18.608	-0.012	-0.012	0.000	0.000	0.000
21	A	21	SER	0	0.014	0.000	17.039	-0.001	-0.001	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	-0.008	13.431	-0.067	-0.067	0.000	0.000	0.000
23	A	23	LYS	1	0.900	0.959	9.998	1.625	1.625	0.000	0.000	0.000
24	A	24	ALA	0	0.015	0.011	8.808	-0.372	-0.372	0.000	0.000	0.000
25	A	25	SER	0	-0.046	-0.034	5.199	-0.409	-0.263	-0.001	-0.007	-0.138
26	A	26	GLY	0	0.082	0.034	3.763	-2.064	-1.765	0.008	-0.158	-0.149
27	A	27	TYR	0	-0.001	-0.008	4.381	2.815	3.069	-0.001	-0.025	-0.229
28	A	28	THR	0	0.022	0.011	7.418	-0.358	-0.358	0.000	0.000	0.000
29	A	29	PHE	0	0.046	0.024	11.154	0.038	0.038	0.000	0.000	0.000
30	A	30	THR	0	-0.003	-0.011	12.770	0.010	0.010	0.000	0.000	0.000
31	A	31	GLY	0	0.028	0.020	14.054	0.058	0.058	0.000	0.000	0.000
32	A	32	TYR	0	-0.017	-0.011	10.700	0.089	0.089	0.000	0.000	0.000
33	A	33	TYR	0	-0.032	-0.007	14.555	-0.060	-0.060	0.000	0.000	0.000
34	A	34	MET	0	-0.034	0.007	12.351	-0.071	-0.071	0.000	0.000	0.000
35	A	35	HIS	0	0.032	0.016	16.588	0.082	0.082	0.000	0.000	0.000
36	A	36	TRP	0	0.014	-0.005	17.761	-0.105	-0.105	0.000	0.000	0.000
37	A	37	VAL	0	-0.003	-0.001	19.540	0.070	0.070	0.000	0.000	0.000
38	A	38	ARG	1	0.824	0.899	20.522	0.259	0.259	0.000	0.000	0.000
39	A	39	GLN	0	0.004	-0.002	22.113	-0.012	-0.012	0.000	0.000	0.000
40	A	40	ALA	0	0.037	0.029	24.402	-0.011	-0.011	0.000	0.000	0.000
41	A	41	PRO	0	0.016	-0.011	27.086	0.000	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.002	0.011	27.367	0.019	0.019	0.000	0.000	0.000
43	A	43	GLN	0	-0.023	0.003	28.184	0.019	0.019	0.000	0.000	0.000
44	A	44	GLY	0	0.022	0.009	26.508	-0.015	-0.015	0.000	0.000	0.000
45	A	45	LEU	0	-0.014	-0.011	20.453	-0.009	-0.009	0.000	0.000	0.000
46	A	46	GLU	-1	-0.773	-0.879	24.295	-0.235	-0.235	0.000	0.000	0.000
47	A	47	TRP	0	-0.033	-0.017	22.016	-0.010	-0.010	0.000	0.000	0.000
48	A	48	MET	0	-0.004	-0.002	23.690	0.015	0.015	0.000	0.000	0.000
49	A	49	GLY	0	0.021	0.005	23.735	0.031	0.031	0.000	0.000	0.000
50	A	50	TRP	0	-0.022	0.012	20.709	-0.054	-0.054	0.000	0.000	0.000
51	A	51	ILE	0	0.020	-0.013	19.245	0.031	0.031	0.000	0.000	0.000
52	A	52	ASN	0	0.031	0.019	19.553	-0.044	-0.044	0.000	0.000	0.000
53	A	53	PRO	0	0.032	0.018	16.124	0.035	0.035	0.000	0.000	0.000
54	A	54	ASN	0	0.056	0.029	19.064	-0.001	-0.001	0.000	0.000	0.000
55	A	55	SER	0	-0.026	-0.012	20.444	0.010	0.010	0.000	0.000	0.000
56	A	56	GLY	0	-0.033	-0.027	22.908	0.010	0.010	0.000	0.000	0.000
57	A	57	GLY	0	-0.004	0.010	24.089	0.004	0.004	0.000	0.000	0.000
58	A	58	THR	0	-0.016	-0.012	23.969	-0.025	-0.025	0.000	0.000	0.000
59	A	59	ASN	0	-0.005	-0.003	25.862	0.032	0.032	0.000	0.000	0.000
60	A	60	TYR	0	0.069	0.019	25.863	-0.004	-0.004	0.000	0.000	0.000
61	A	61	ALA	0	-0.006	0.012	27.923	0.022	0.022	0.000	0.000	0.000
62	A	62	GLN	0	0.043	-0.001	29.493	-0.002	-0.002	0.000	0.000	0.000
63	A	63	LYS	1	0.864	0.933	31.325	0.225	0.225	0.000	0.000	0.000
64	A	64	PHE	0	-0.041	-0.019	28.053	0.001	0.001	0.000	0.000	0.000
65	A	65	GLN	0	0.069	0.049	31.458	-0.017	-0.017	0.000	0.000	0.000
66	A	66	GLY	0	0.008	0.004	33.064	0.012	0.012	0.000	0.000	0.000
67	A	67	ARG	1	0.701	0.803	32.231	0.246	0.246	0.000	0.000	0.000
68	A	68	VAL	0	0.008	0.008	26.319	-0.012	-0.012	0.000	0.000	0.000
69	A	69	THR	0	-0.017	0.005	26.569	0.020	0.020	0.000	0.000	0.000
70	A	70	MET	0	-0.043	0.001	22.336	-0.031	-0.031	0.000	0.000	0.000
71	A	71	THR	0	0.001	-0.004	22.329	0.025	0.025	0.000	0.000	0.000
72	A	72	ARG	1	0.842	0.915	18.664	0.289	0.289	0.000	0.000	0.000
73	A	73	ASP	-1	-0.809	-0.884	18.251	-0.435	-0.435	0.000	0.000	0.000
74	A	74	THR	0	-0.011	-0.025	16.734	-0.088	-0.088	0.000	0.000	0.000
75	A	75	SER	0	-0.046	-0.024	16.191	-0.035	-0.035	0.000	0.000	0.000
76	A	76	ILE	0	0.044	0.025	14.694	-0.044	-0.044	0.000	0.000	0.000
77	A	77	SER	0	-0.050	-0.013	11.508	-0.181	-0.181	0.000	0.000	0.000
78	A	78	THR	0	-0.013	-0.003	12.439	-0.262	-0.262	0.000	0.000	0.000
79	A	79	ALA	0	-0.004	0.001	14.949	0.145	0.145	0.000	0.000	0.000
80	A	80	TYR	0	-0.002	-0.023	17.174	-0.072	-0.072	0.000	0.000	0.000
81	A	81	MET	0	-0.015	0.017	20.138	0.058	0.058	0.000	0.000	0.000
82	A	82	GLU	-1	-0.838	-0.914	22.563	-0.344	-0.344	0.000	0.000	0.000
83	A	83	LEU	0	0.001	0.002	25.927	0.021	0.021	0.000	0.000	0.000
84	A	84	SER	0	0.028	0.001	28.502	0.007	0.007	0.000	0.000	0.000
85	A	85	ARG	1	0.916	0.957	32.053	0.199	0.199	0.000	0.000	0.000
86	A	86	LEU	0	-0.030	0.008	29.397	0.006	0.006	0.000	0.000	0.000
87	A	87	ARG	1	0.893	0.908	33.410	0.221	0.221	0.000	0.000	0.000
88	A	88	SER	0	0.074	0.024	33.331	-0.011	-0.011	0.000	0.000	0.000
89	A	89	ASP	-1	-0.836	-0.883	33.073	-0.220	-0.220	0.000	0.000	0.000
90	A	90	ASP	-1	-0.741	-0.822	29.703	-0.264	-0.264	0.000	0.000	0.000
91	A	91	THR	0	-0.010	0.017	28.287	-0.030	-0.030	0.000	0.000	0.000
92	A	92	ALA	0	-0.010	-0.009	25.126	0.014	0.014	0.000	0.000	0.000
93	A	93	VAL	0	0.000	0.013	19.393	-0.012	-0.012	0.000	0.000	0.000
94	A	94	TYR	0	-0.027	-0.048	20.692	0.017	0.017	0.000	0.000	0.000
95	A	95	TYR	0	0.031	0.027	15.776	-0.066	-0.066	0.000	0.000	0.000
96	A	97	ALA	0	0.066	0.016	13.318	-0.119	-0.119	0.000	0.000	0.000
97	A	98	ARG	1	0.786	0.886	8.128	0.647	0.647	0.000	0.000	0.000
98	A	99	GLY	0	0.025	0.015	12.712	0.052	0.052	0.000	0.000	0.000
99	A	100	GLY	0	0.032	0.009	13.807	0.005	0.005	0.000	0.000	0.000
100	A	101	TRP	0	-0.005	-0.018	14.011	-0.038	-0.038	0.000	0.000	0.000
101	A	102	ILE	0	-0.051	-0.026	15.684	0.003	0.003	0.000	0.000	0.000
102	A	103	SER	0	-0.035	-0.024	18.597	0.038	0.038	0.000	0.000	0.000
103	A	104	LEU	0	0.038	0.025	21.450	-0.018	-0.018	0.000	0.000	0.000
104	A	105	TYR	0	-0.022	-0.010	24.514	0.010	0.010	0.000	0.000	0.000
105	A	106	TYR	0	0.011	0.009	23.522	0.008	0.008	0.000	0.000	0.000
106	A	107	ASP	-1	-0.775	-0.870	24.042	-0.198	-0.198	0.000	0.000	0.000
107	A	108	SER	0	-0.026	-0.018	19.999	0.011	0.011	0.000	0.000	0.000
108	A	109	SER	0	-0.079	-0.055	20.355	-0.032	-0.032	0.000	0.000	0.000
109	A	110	GLY	0	0.005	-0.009	21.653	-0.033	-0.033	0.000	0.000	0.000
110	A	111	TYR	0	-0.028	-0.012	18.895	0.008	0.008	0.000	0.000	0.000
111	A	112	PRO	0	-0.012	0.009	19.385	-0.040	-0.040	0.000	0.000	0.000
112	A	113	ASN	0	-0.026	-0.020	15.847	-0.003	-0.003	0.000	0.000	0.000
113	A	114	PHE	0	0.004	-0.009	14.273	-0.010	-0.010	0.000	0.000	0.000
114	A	115	ASP	-1	-0.762	-0.850	9.718	-0.694	-0.694	0.000	0.000	0.000
115	A	116	TYR	0	-0.009	-0.004	4.767	-0.437	-0.303	-0.001	-0.006	-0.126
116	A	117	TRP	0	-0.008	-0.023	9.571	0.187	0.187	0.000	0.000	0.000
117	A	118	GLY	0	0.029	0.006	10.052	-0.300	-0.300	0.000	0.000	0.000
118	A	119	GLN	0	-0.011	0.003	11.649	-0.046	-0.046	0.000	0.000	0.000
119	A	120	GLY	0	-0.006	0.004	13.011	0.151	0.151	0.000	0.000	0.000
120	A	121	THR	0	-0.035	-0.033	16.466	-0.029	-0.029	0.000	0.000	0.000
121	A	122	LEU	0	-0.040	-0.011	19.186	0.041	0.041	0.000	0.000	0.000
122	A	123	VAL	0	0.025	0.024	22.555	0.001	0.001	0.000	0.000	0.000
123	A	124	THR	0	-0.015	-0.013	25.601	0.018	0.018	0.000	0.000	0.000
124	A	125	VAL	0	-0.022	-0.011	28.945	0.007	0.007	0.000	0.000	0.000
125	A	126	SER	0	0.039	0.008	32.055	0.015	0.015	0.000	0.000	0.000
126	A	127	GLY	0	-0.005	-0.026	35.432	-0.001	-0.001	0.000	0.000	0.000
127	A	128	ALA	0	-0.021	0.011	38.657	0.009	0.009	0.000	0.000	0.000
128	A	129	SER	0	-0.014	-0.007	39.708	-0.006	-0.006	0.000	0.000	0.000
129	A	130	THR	0	-0.007	-0.013	42.268	-0.001	-0.001	0.000	0.000	0.000
130	A	131	LYS	1	0.927	0.981	43.303	0.117	0.117	0.000	0.000	0.000
131	A	132	GLY	0	0.046	0.023	45.289	-0.003	-0.003	0.000	0.000	0.000
132	A	133	PRO	0	0.001	0.001	46.392	0.000	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.025	0.004	48.165	0.006	0.006	0.000	0.000	0.000
134	A	135	VAL	0	0.006	-0.010	50.252	-0.002	-0.002	0.000	0.000	0.000
135	A	136	PHE	0	-0.033	-0.018	52.149	0.004	0.004	0.000	0.000	0.000
136	A	137	PRO	0	-0.041	-0.005	53.111	-0.002	-0.002	0.000	0.000	0.000
137	A	138	LEU	0	0.020	0.002	50.186	0.000	0.000	0.000	0.000	0.000
138	A	149	THR	0	0.000	-0.008	55.284	0.001	0.001	0.000	0.000	0.000
139	A	150	ALA	0	-0.052	-0.029	57.528	0.000	0.000	0.000	0.000	0.000
140	A	151	ALA	0	0.005	0.007	53.171	-0.001	-0.001	0.000	0.000	0.000
141	A	152	LEU	0	-0.011	0.005	53.622	0.001	0.001	0.000	0.000	0.000
142	A	153	GLY	0	0.085	0.021	51.314	-0.002	-0.002	0.000	0.000	0.000
143	A	154	CYS	0	-0.121	-0.036	50.650	0.001	0.001	0.000	0.000	0.000
144	A	155	LEU	0	0.003	0.012	48.001	-0.003	-0.003	0.000	0.000	0.000
145	A	156	VAL	0	0.018	-0.007	45.722	0.002	0.002	0.000	0.000	0.000
146	A	157	LYS	1	0.954	0.976	46.460	0.088	0.088	0.000	0.000	0.000
147	A	158	ASP	-1	-0.853	-0.938	45.148	-0.111	-0.111	0.000	0.000	0.000
148	A	159	TYR	0	-0.053	-0.022	40.267	0.006	0.006	0.000	0.000	0.000
149	A	160	PHE	0	0.029	0.019	36.768	-0.008	-0.008	0.000	0.000	0.000
150	A	161	PRO	0	-0.004	-0.002	37.011	0.006	0.006	0.000	0.000	0.000
151	A	162	GLU	-1	-0.765	-0.872	35.433	-0.138	-0.138	0.000	0.000	0.000
152	A	163	PRO	0	-0.016	-0.015	36.703	-0.003	-0.003	0.000	0.000	0.000
153	A	164	VAL	0	0.016	-0.008	38.483	0.005	0.005	0.000	0.000	0.000
154	A	165	THR	0	-0.046	-0.025	41.498	-0.001	-0.001	0.000	0.000	0.000
155	A	166	VAL	0	0.039	0.014	43.560	0.003	0.003	0.000	0.000	0.000
156	A	167	SER	0	-0.029	-0.014	46.236	0.002	0.002	0.000	0.000	0.000
157	A	168	TRP	0	0.066	0.023	48.861	0.001	0.001	0.000	0.000	0.000
158	A	169	ASN	0	-0.018	-0.036	52.112	0.000	0.000	0.000	0.000	0.000
159	A	170	SER	0	-0.016	-0.015	52.887	0.001	0.001	0.000	0.000	0.000
160	A	171	GLY	0	0.011	0.007	50.307	0.001	0.001	0.000	0.000	0.000
161	A	172	ALA	0	-0.009	0.017	51.210	0.001	0.001	0.000	0.000	0.000
162	A	173	LEU	0	-0.022	-0.001	52.135	0.002	0.002	0.000	0.000	0.000
163	A	174	THR	0	0.029	-0.002	47.411	-0.002	-0.002	0.000	0.000	0.000
164	A	175	SER	0	0.015	0.008	47.912	-0.003	-0.003	0.000	0.000	0.000
165	A	176	GLY	0	0.070	0.032	48.437	0.001	0.001	0.000	0.000	0.000
166	A	177	VAL	0	-0.060	-0.020	46.703	-0.001	-0.001	0.000	0.000	0.000
167	A	178	HIS	0	0.011	0.008	40.655	0.000	0.000	0.000	0.000	0.000
168	A	179	THR	0	0.007	0.028	41.722	0.003	0.003	0.000	0.000	0.000
169	A	180	PHE	0	-0.023	-0.009	41.165	-0.004	-0.004	0.000	0.000	0.000
170	A	181	PRO	0	0.020	-0.005	36.287	0.000	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.014	0.009	37.880	0.004	0.004	0.000	0.000	0.000
172	A	183	VAL	0	-0.024	-0.006	37.597	-0.008	-0.008	0.000	0.000	0.000
173	A	184	LEU	0	-0.026	-0.017	34.184	0.002	0.002	0.000	0.000	0.000
174	A	185	GLN	0	-0.034	-0.021	37.909	0.003	0.003	0.000	0.000	0.000
175	A	186	SER	0	-0.004	-0.007	39.207	-0.006	-0.006	0.000	0.000	0.000
176	A	187	SER	0	0.014	0.004	40.284	-0.004	-0.004	0.000	0.000	0.000
177	A	188	GLY	0	-0.020	-0.013	38.375	-0.001	-0.001	0.000	0.000	0.000
178	A	189	LEU	0	-0.065	-0.024	39.324	-0.002	-0.002	0.000	0.000	0.000
179	A	190	TYR	0	0.043	0.017	34.358	-0.004	-0.004	0.000	0.000	0.000
180	A	191	SER	0	-0.011	-0.015	40.986	0.010	0.010	0.000	0.000	0.000
181	A	192	LEU	0	0.044	0.051	41.332	-0.004	-0.004	0.000	0.000	0.000
182	A	193	SER	0	0.010	-0.009	43.600	0.006	0.006	0.000	0.000	0.000
183	A	194	SER	0	0.013	-0.001	44.936	-0.004	-0.004	0.000	0.000	0.000
184	A	195	VAL	0	-0.022	-0.037	46.997	0.003	0.003	0.000	0.000	0.000
185	A	196	VAL	0	0.023	0.013	48.356	-0.001	-0.001	0.000	0.000	0.000
186	A	197	THR	0	-0.054	-0.022	50.016	0.001	0.001	0.000	0.000	0.000
187	A	198	VAL	0	0.029	0.012	52.523	0.002	0.002	0.000	0.000	0.000
188	A	199	PRO	0	0.031	0.020	56.129	0.000	0.000	0.000	0.000	0.000
189	A	200	SER	0	0.047	-0.003	59.535	0.000	0.000	0.000	0.000	0.000
190	A	201	SER	0	-0.049	-0.019	62.023	0.000	0.000	0.000	0.000	0.000
191	A	202	SER	0	0.013	0.025	62.473	0.002	0.002	0.000	0.000	0.000
192	A	203	LEU	0	0.010	-0.006	63.849	-0.002	-0.002	0.000	0.000	0.000
193	A	204	GLY	0	0.011	0.002	65.606	-0.001	-0.001	0.000	0.000	0.000
194	A	205	THR	0	-0.055	-0.026	65.789	0.001	0.001	0.000	0.000	0.000
195	A	206	GLN	0	0.051	0.030	60.349	0.000	0.000	0.000	0.000	0.000
196	A	207	THR	0	-0.046	-0.001	61.303	-0.001	-0.001	0.000	0.000	0.000
197	A	208	TYR	0	0.041	0.016	56.543	0.000	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.001	-0.007	55.794	-0.001	-0.001	0.000	0.000	0.000
199	A	211	ASN	0	0.001	-0.010	50.620	-0.001	-0.001	0.000	0.000	0.000
200	A	212	VAL	0	0.022	0.015	47.972	-0.003	-0.003	0.000	0.000	0.000
201	A	213	ASN	0	-0.009	-0.021	46.036	0.004	0.004	0.000	0.000	0.000
202	A	214	HIS	0	-0.004	0.021	41.531	0.002	0.002	0.000	0.000	0.000
203	A	215	LYS	1	0.960	0.971	41.900	0.106	0.106	0.000	0.000	0.000
204	A	216	PRO	0	0.023	0.016	40.298	0.003	0.003	0.000	0.000	0.000
205	A	217	SER	0	-0.018	-0.018	42.929	0.001	0.001	0.000	0.000	0.000
206	A	218	ASN	0	-0.039	-0.017	46.265	0.002	0.002	0.000	0.000	0.000
207	A	219	THR	0	0.015	0.009	47.653	0.006	0.006	0.000	0.000	0.000
208	A	220	LYS	1	0.844	0.902	48.800	0.068	0.068	0.000	0.000	0.000
209	A	221	VAL	0	0.011	0.012	51.249	0.003	0.003	0.000	0.000	0.000
210	A	222	ASP	-1	-0.819	-0.891	52.887	-0.067	-0.067	0.000	0.000	0.000
211	A	223	LYS	1	0.950	0.977	54.596	0.065	0.065	0.000	0.000	0.000
212	A	224	ARG	1	0.973	1.006	55.747	0.054	0.054	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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