FMO DATABASE

FMODB ID: JQ3Q9

Calculation Name: 5YDP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5YDP

Chain ID: A

ChEMBL ID:

UniProt ID: G3EIL4

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1926717.963536
FMO2-HF: Nuclear repulsion	1854953.289965
FMO2-HF: Total energy	-71764.673571
FMO2-MP2: Total energy	-71976.135789

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:26:GLY)

Summations of interaction energy for fragment #1(A:26:GLY)

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.
0.27	1.478	-0.017	-0.699	-0.493	0.001

Interaction energy analysis for fragmet #1(A:26:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.005

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	28	ARG	1	0.842	0.907	3.863	1.214	2.422	-0.017	-0.699	-0.493	0.001
4	A	29	TRP	0	0.055	0.026	5.470	-0.399	-0.399	0.000	0.000	0.000	0.000
5	A	30	SER	0	0.027	0.023	8.826	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	31	PRO	0	0.042	0.000	10.592	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	32	ARG	1	0.866	0.936	12.703	-0.282	-0.282	0.000	0.000	0.000	0.000
8	A	33	LEU	0	-0.003	0.009	6.676	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	34	THR	0	0.071	0.024	10.877	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	35	VAL	0	-0.011	-0.003	12.900	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	36	PHE	0	0.027	0.001	12.379	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	37	ASP	-1	-0.814	-0.887	11.006	-0.301	-0.301	0.000	0.000	0.000	0.000
13	A	38	ALA	0	0.003	0.004	14.399	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	39	MET	0	-0.068	-0.037	17.635	0.010	0.010	0.000	0.000	0.000	0.000
15	A	40	HIS	0	-0.030	-0.016	17.014	0.005	0.005	0.000	0.000	0.000	0.000
16	A	41	GLN	0	0.043	0.022	18.358	0.006	0.006	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.074	-0.035	20.112	0.009	0.009	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.012	-0.003	21.957	0.008	0.008	0.000	0.000	0.000	0.000
19	A	44	GLU	-1	-0.883	-0.924	19.790	-0.143	-0.143	0.000	0.000	0.000	0.000
20	A	45	SER	0	-0.042	-0.016	24.139	0.002	0.002	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.815	0.903	26.175	0.057	0.057	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.743	-0.864	27.485	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	48	TRP	0	0.075	0.031	25.118	0.002	0.002	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.027	-0.019	28.313	0.004	0.004	0.000	0.000	0.000	0.000
25	A	50	ALA	0	-0.057	-0.013	30.771	0.002	0.002	0.000	0.000	0.000	0.000
26	A	51	VAL	0	0.046	0.035	25.033	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	52	THR	0	-0.032	-0.017	28.348	0.009	0.009	0.000	0.000	0.000	0.000
28	A	53	MET	0	0.037	0.025	24.581	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	54	SER	0	-0.011	-0.026	25.390	0.004	0.004	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.819	-0.895	26.291	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	56	VAL	0	0.069	0.032	20.373	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	57	ALA	0	-0.031	-0.009	21.243	0.000	0.000	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.813	0.899	22.257	0.008	0.008	0.000	0.000	0.000	0.000
34	A	59	ALA	0	0.006	0.007	20.749	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.018	0.009	17.413	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	61	GLY	0	0.003	0.022	17.651	0.006	0.006	0.000	0.000	0.000	0.000
37	A	62	LEU	0	-0.014	-0.001	16.842	0.021	0.021	0.000	0.000	0.000	0.000
38	A	63	SER	0	0.014	0.008	20.927	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	64	ARG	1	1.012	0.977	23.585	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	65	GLN	0	0.019	0.016	25.701	0.000	0.000	0.000	0.000	0.000	0.000
41	A	66	THR	0	0.035	0.015	19.504	0.013	0.013	0.000	0.000	0.000	0.000
42	A	67	LEU	0	0.013	0.034	19.935	0.016	0.016	0.000	0.000	0.000	0.000
43	A	68	TYR	0	0.006	-0.015	22.486	0.005	0.005	0.000	0.000	0.000	0.000
44	A	69	SER	0	-0.015	-0.009	23.454	0.002	0.002	0.000	0.000	0.000	0.000
45	A	70	THR	0	-0.037	-0.025	18.841	0.015	0.015	0.000	0.000	0.000	0.000
46	A	71	PHE	0	-0.010	0.003	16.817	0.016	0.016	0.000	0.000	0.000	0.000
47	A	72	GLY	0	0.038	0.044	22.404	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	73	ASN	0	-0.031	-0.041	25.950	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.920	0.940	25.658	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.018	0.018	25.749	0.002	0.002	0.000	0.000	0.000	0.000
51	A	76	GLY	0	0.049	0.033	24.118	0.002	0.002	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.016	-0.024	20.203	0.011	0.011	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.032	0.013	20.832	0.001	0.001	0.000	0.000	0.000	0.000
54	A	79	GLN	0	0.006	0.004	21.914	0.008	0.008	0.000	0.000	0.000	0.000
55	A	80	ALA	0	-0.021	-0.010	17.783	0.008	0.008	0.000	0.000	0.000	0.000
56	A	81	TYR	0	-0.041	-0.044	17.205	0.013	0.013	0.000	0.000	0.000	0.000
57	A	82	ALA	0	0.017	0.003	17.792	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.002	-0.004	16.810	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	84	GLN	0	-0.019	-0.006	11.001	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.029	0.002	14.948	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	86	SER	0	-0.043	-0.030	17.618	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	87	GLU	-1	-0.838	-0.920	10.885	0.318	0.318	0.000	0.000	0.000	0.000
63	A	88	LYS	1	0.840	0.904	13.310	0.122	0.122	0.000	0.000	0.000	0.000
64	A	89	PHE	0	-0.005	-0.016	14.443	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.035	0.026	17.136	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.016	0.011	13.965	0.003	0.003	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.792	-0.870	14.736	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	93	ILE	0	-0.008	0.010	16.841	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.847	0.903	12.124	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	95	ASP	-1	-0.856	-0.904	13.164	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	96	SER	0	-0.021	-0.045	16.116	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	97	ILE	0	0.014	0.001	19.770	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	98	ILE	0	-0.061	-0.020	14.906	0.001	0.001	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.771	0.874	15.656	0.093	0.093	0.000	0.000	0.000	0.000
75	A	100	HIS	0	-0.046	-0.026	19.431	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	101	PRO	0	0.022	0.011	21.991	0.009	0.009	0.000	0.000	0.000	0.000
77	A	102	GLY	0	0.013	-0.004	24.563	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	103	GLN	0	-0.015	-0.001	26.896	0.006	0.006	0.000	0.000	0.000	0.000
79	A	104	ILE	0	0.000	-0.010	27.433	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	105	GLU	-1	-0.844	-0.921	27.799	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.017	0.002	25.809	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.001	-0.002	23.673	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	108	LEU	0	-0.019	-0.001	23.708	0.000	0.000	0.000	0.000	0.000	0.000
84	A	109	SER	0	0.035	0.026	25.619	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	110	GLU	-1	-0.766	-0.834	21.265	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	111	GLY	0	0.043	0.018	21.068	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	112	ILE	0	-0.022	-0.010	21.815	0.000	0.000	0.000	0.000	0.000	0.000
88	A	113	ASN	0	0.031	0.006	24.500	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.046	-0.016	20.640	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	115	PHE	0	-0.017	-0.013	20.411	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.039	0.028	21.380	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.954	0.978	19.233	0.127	0.127	0.000	0.000	0.000	0.000
93	A	118	SER	0	-0.101	-0.087	17.800	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	119	SER	0	0.011	-0.005	20.478	0.002	0.002	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.044	-0.004	22.832	0.002	0.002	0.000	0.000	0.000	0.000
96	A	121	ARG	1	0.887	0.931	19.237	0.133	0.133	0.000	0.000	0.000	0.000
97	A	122	ASP	-1	-0.715	-0.841	20.161	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	123	PRO	0	-0.016	0.000	20.639	0.012	0.012	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.042	-0.004	22.261	0.008	0.008	0.000	0.000	0.000	0.000
100	A	125	ILE	0	0.032	-0.002	22.522	0.007	0.007	0.000	0.000	0.000	0.000
101	A	126	ARG	1	0.963	0.990	25.479	0.053	0.053	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.024	0.009	27.045	0.003	0.003	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.041	0.022	27.141	0.005	0.005	0.000	0.000	0.000	0.000
104	A	129	VAL	0	0.030	0.015	29.576	0.004	0.004	0.000	0.000	0.000	0.000
105	A	130	THR	0	-0.012	0.005	31.519	0.000	0.000	0.000	0.000	0.000	0.000
106	A	131	GLY	0	0.022	0.005	32.162	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	132	ASH	0	-0.094	-0.103	32.017	0.002	0.002	0.000	0.000	0.000	0.000
108	A	133	ILE	0	0.027	0.010	36.219	0.000	0.000	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.876	0.938	32.873	0.008	0.008	0.000	0.000	0.000	0.000
110	A	135	PRO	0	-0.004	0.023	31.763	0.002	0.002	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.835	-0.916	32.222	0.021	0.021	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.047	-0.046	29.422	0.004	0.004	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.017	-0.014	26.320	0.005	0.005	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.862	0.929	29.060	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	140	LEU	0	0.019	0.020	30.004	0.002	0.002	0.000	0.000	0.000	0.000
116	A	141	ILE	0	-0.030	-0.030	24.191	0.005	0.005	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.004	0.005	26.255	0.003	0.003	0.000	0.000	0.000	0.000
118	A	143	THR	0	-0.063	-0.026	28.262	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.899	-0.937	30.920	0.051	0.051	0.000	0.000	0.000	0.000
120	A	145	ALA	0	-0.032	-0.023	25.654	0.007	0.007	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.041	0.026	26.018	0.001	0.001	0.000	0.000	0.000	0.000
122	A	147	PRO	0	0.011	-0.008	22.333	0.003	0.003	0.000	0.000	0.000	0.000
123	A	148	LEU	0	0.018	0.026	21.410	0.013	0.013	0.000	0.000	0.000	0.000
124	A	149	ILE	0	0.024	0.027	21.731	0.001	0.001	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.841	-0.876	21.747	0.127	0.127	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.781	0.856	13.945	-0.275	-0.275	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.031	0.009	17.806	0.009	0.009	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.006	-0.036	19.637	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.870	-0.911	16.986	0.248	0.248	0.000	0.000	0.000	0.000
130	A	155	VAL	0	-0.032	-0.007	14.107	0.015	0.015	0.000	0.000	0.000	0.000
131	A	156	LEU	0	0.002	-0.014	16.584	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	157	MET	0	-0.019	0.003	19.904	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	158	PRO	0	0.049	0.028	16.501	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	159	ALA	0	-0.015	-0.001	18.444	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.021	0.006	19.546	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.042	-0.018	22.387	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	162	GLU	-1	-0.915	-0.966	18.346	0.163	0.163	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.046	-0.028	19.932	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	164	TRP	0	-0.020	-0.036	20.840	0.005	0.005	0.000	0.000	0.000	0.000
140	A	165	MET	0	-0.023	0.006	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.870	0.939	22.037	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	167	ILE	0	0.030	0.033	26.385	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	GLU	-1	-0.758	-0.856	26.942	0.078	0.078	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.051	0.022	25.953	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	SER	0	-0.070	-0.061	26.994	0.002	0.002	0.000	0.000	0.000	0.000
146	A	171	GLN	0	0.000	-0.013	29.693	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	ALA	0	0.025	0.021	24.681	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.850	0.884	23.758	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	174	LEU	0	-0.024	0.001	26.354	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.050	0.023	27.787	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	176	ALA	0	0.013	0.015	23.128	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	177	SER	0	-0.032	-0.019	24.868	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	178	ILE	0	-0.033	-0.020	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	179	ILE	0	0.040	0.013	23.964	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	180	ALA	0	-0.005	0.002	23.502	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	181	ARG	1	0.925	0.961	24.768	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	182	ILE	0	0.022	0.015	28.248	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	183	GLY	0	0.035	0.016	25.115	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	184	ILE	0	0.004	-0.016	24.273	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	185	SER	0	-0.010	0.006	26.867	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	186	PHE	0	0.006	0.002	28.523	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.055	-0.014	23.422	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	188	SER	0	-0.090	-0.060	27.742	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.018	-0.009	30.748	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	PRO	0	-0.020	0.001	30.593	0.000	0.000	0.000	0.000	0.000	0.000
166	A	191	PRO	0	-0.035	-0.011	31.027	0.001	0.001	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.947	-0.977	33.980	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.859	-0.914	35.607	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	194	PRO	0	-0.039	-0.025	31.829	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.879	-0.952	31.026	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	196	GLN	0	-0.080	-0.053	32.216	0.001	0.001	0.000	0.000	0.000	0.000
172	A	197	LEU	0	0.016	0.030	30.587	0.003	0.003	0.000	0.000	0.000	0.000
173	A	198	ALA	0	0.015	0.000	28.628	0.004	0.004	0.000	0.000	0.000	0.000
174	A	199	SER	0	0.010	0.009	30.389	0.002	0.002	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.056	0.033	32.855	0.002	0.002	0.000	0.000	0.000	0.000
176	A	201	LEU	0	-0.042	-0.028	28.558	0.004	0.004	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.040	-0.043	29.658	0.004	0.004	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.957	-0.972	31.088	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	204	VAL	0	-0.031	-0.014	34.111	0.003	0.003	0.000	0.000	0.000	0.000
180	A	205	ILE	0	-0.036	-0.021	28.650	0.004	0.004	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.023	0.011	31.241	0.003	0.003	0.000	0.000	0.000	0.000
182	A	207	PRO	0	0.062	0.029	32.214	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.091	-0.045	30.221	0.002	0.002	0.000	0.000	0.000	0.000
184	A	209	LEU	0	0.009	-0.005	27.308	0.003	0.003	0.000	0.000	0.000	0.000
185	A	210	GLN	0	-0.016	-0.026	30.997	0.003	0.003	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.902	0.971	33.692	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	212	VAL	0	-0.026	-0.022	31.107	0.002	0.002	0.000	0.000	0.000	0.000
188	A	213	VAL	0	0.001	0.027	28.325	0.003	0.003	0.000	0.000	0.000	0.000
189	A	214	GLN	0	-0.138	-0.068	30.250	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLY)