FMO DATABASE

FMODB ID: NN1NQ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1920452.613752
FMO2-HF: Nuclear repulsion	1848688.627048
FMO2-HF: Total energy	-71763.986704
FMO2-MP2: Total energy	-71975.597856

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.
0.099	1.67	-0.025	-0.847	-0.698	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 : 0.027 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	28	ARG	1	0.858	0.919	3.800	0.697	2.268	-0.025	-0.847	-0.698	0.001
4	A	29	TRP	0	0.066	0.032	5.906	-0.098	-0.098	0.000	0.000	0.000	0.000
5	A	30	SER	0	-0.017	0.006	8.331	0.070	0.070	0.000	0.000	0.000	0.000
6	A	31	PRO	0	0.083	0.018	10.068	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	32	ARG	1	0.890	0.949	12.717	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	33	LEU	0	0.037	0.011	6.816	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	34	THR	0	0.034	0.024	10.995	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	35	VAL	0	-0.014	-0.006	13.017	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	36	PHE	0	0.014	-0.002	12.560	0.008	0.008	0.000	0.000	0.000	0.000
12	A	37	ASP	-1	-0.794	-0.877	11.318	-0.530	-0.530	0.000	0.000	0.000	0.000
13	A	38	ALA	0	-0.010	0.005	14.808	0.014	0.014	0.000	0.000	0.000	0.000
14	A	39	MET	0	-0.064	-0.041	17.984	0.017	0.017	0.000	0.000	0.000	0.000
15	A	40	HIS	0	-0.001	0.004	17.011	0.010	0.010	0.000	0.000	0.000	0.000
16	A	41	GLN	0	0.020	0.012	18.406	0.007	0.007	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.091	-0.049	20.068	0.019	0.019	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.006	-0.023	22.007	0.014	0.014	0.000	0.000	0.000	0.000
19	A	44	GLU	-1	-0.895	-0.927	19.951	-0.205	-0.205	0.000	0.000	0.000	0.000
20	A	45	SER	0	-0.038	-0.021	24.366	0.010	0.010	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.843	0.931	26.288	0.107	0.107	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.763	-0.861	27.848	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	48	TRP	0	0.052	0.011	24.861	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.018	-0.017	28.379	0.004	0.004	0.000	0.000	0.000	0.000
25	A	50	ALA	0	-0.048	-0.010	31.307	0.004	0.004	0.000	0.000	0.000	0.000
26	A	51	VAL	0	0.046	0.040	25.106	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	52	THR	0	-0.027	-0.008	28.517	0.008	0.008	0.000	0.000	0.000	0.000
28	A	53	MET	0	0.042	0.024	24.776	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	54	SER	0	-0.008	-0.015	25.456	0.000	0.000	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.787	-0.888	26.335	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	56	VAL	0	0.038	0.027	20.704	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	57	ALA	0	-0.028	-0.016	21.482	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.817	0.899	22.341	0.049	0.049	0.000	0.000	0.000	0.000
34	A	59	ALA	0	0.001	0.005	21.014	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.010	0.006	17.493	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	61	GLY	0	-0.001	0.022	17.741	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	62	LEU	0	-0.010	0.002	16.563	0.024	0.024	0.000	0.000	0.000	0.000
38	A	63	SER	0	0.016	0.013	20.610	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	64	ARG	1	1.033	0.984	23.434	0.008	0.008	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.010	0.004	26.009	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	66	THR	0	0.053	0.005	19.386	0.011	0.011	0.000	0.000	0.000	0.000
42	A	67	LEU	0	-0.002	0.007	20.140	0.008	0.008	0.000	0.000	0.000	0.000
43	A	68	TYR	0	-0.020	-0.012	22.395	0.003	0.003	0.000	0.000	0.000	0.000
44	A	69	SER	0	-0.023	0.003	22.702	0.006	0.006	0.000	0.000	0.000	0.000
45	A	70	THR	0	-0.039	-0.012	17.968	0.007	0.007	0.000	0.000	0.000	0.000
46	A	71	PHE	0	0.007	-0.007	16.569	0.006	0.006	0.000	0.000	0.000	0.000
47	A	72	GLY	0	0.045	0.042	22.140	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	73	ASN	0	0.000	-0.019	25.933	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.951	0.943	25.507	0.032	0.032	0.000	0.000	0.000	0.000
50	A	75	GLN	0	-0.010	0.003	25.891	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	76	GLY	0	0.027	0.017	23.811	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.012	-0.024	21.049	0.003	0.003	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.038	0.017	20.950	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	79	GLN	0	-0.001	0.001	22.332	0.003	0.003	0.000	0.000	0.000	0.000
55	A	80	ALA	0	-0.016	-0.009	17.470	0.003	0.003	0.000	0.000	0.000	0.000
56	A	81	TYR	0	-0.042	-0.040	17.345	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	82	ALA	0	0.019	0.017	18.029	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.008	-0.008	16.788	0.000	0.000	0.000	0.000	0.000	0.000
59	A	84	GLN	0	-0.052	-0.027	11.222	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.023	-0.003	14.996	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	86	SER	0	-0.056	-0.029	17.540	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	87	GLU	-1	-0.836	-0.911	11.010	0.075	0.075	0.000	0.000	0.000	0.000
63	A	88	LYS	1	0.867	0.924	13.345	0.250	0.250	0.000	0.000	0.000	0.000
64	A	89	PHE	0	0.000	-0.019	14.367	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.027	0.017	17.010	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.003	-0.002	13.705	0.010	0.010	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.803	-0.863	14.660	-0.224	-0.224	0.000	0.000	0.000	0.000
68	A	93	ILE	0	0.010	0.008	16.743	0.001	0.001	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.856	0.919	11.551	0.075	0.075	0.000	0.000	0.000	0.000
70	A	95	ASP	-1	-0.870	-0.935	12.808	-0.201	-0.201	0.000	0.000	0.000	0.000
71	A	96	SER	0	-0.020	-0.036	15.823	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.009	-0.012	19.415	0.005	0.005	0.000	0.000	0.000	0.000
73	A	98	ILE	0	-0.056	-0.021	14.837	0.007	0.007	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.813	0.907	15.285	0.176	0.176	0.000	0.000	0.000	0.000
75	A	100	HIS	0	-0.063	-0.041	19.176	0.006	0.006	0.000	0.000	0.000	0.000
76	A	101	PRO	0	0.025	0.010	21.817	0.010	0.010	0.000	0.000	0.000	0.000
77	A	102	GLY	0	0.005	-0.008	24.253	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	103	GLN	0	-0.018	-0.004	26.609	0.006	0.006	0.000	0.000	0.000	0.000
79	A	104	ILE	0	0.015	0.002	26.669	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	105	GLU	-1	-0.862	-0.935	27.588	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.014	0.002	25.695	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.023	0.015	23.239	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	108	LEU	0	0.002	0.003	23.599	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	109	SER	0	0.021	0.022	25.476	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	110	GLU	-1	-0.769	-0.835	20.885	-0.135	-0.135	0.000	0.000	0.000	0.000
86	A	111	GLY	0	0.027	0.009	20.874	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	112	ILE	0	-0.027	-0.010	21.781	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	113	ASN	0	0.026	0.011	24.261	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.022	-0.007	20.513	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	115	PHE	0	-0.019	-0.023	20.315	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.031	0.020	21.290	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.946	0.977	18.862	0.190	0.190	0.000	0.000	0.000	0.000
93	A	118	SER	0	-0.105	-0.090	17.593	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	119	SER	0	0.027	0.006	20.352	0.001	0.001	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.043	-0.002	22.838	0.005	0.005	0.000	0.000	0.000	0.000
96	A	121	ARG	1	0.869	0.924	18.711	0.208	0.208	0.000	0.000	0.000	0.000
97	A	122	ASP	-1	-0.694	-0.838	19.947	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	123	PRO	0	-0.010	0.003	20.744	0.017	0.017	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.028	-0.013	22.557	0.014	0.014	0.000	0.000	0.000	0.000
100	A	125	ILE	0	-0.005	0.000	22.558	0.012	0.012	0.000	0.000	0.000	0.000
101	A	126	ARG	1	0.981	0.989	25.542	0.102	0.102	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.005	0.009	27.019	0.007	0.007	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.044	0.015	27.636	0.008	0.008	0.000	0.000	0.000	0.000
104	A	129	VAL	0	0.040	0.021	30.018	0.006	0.006	0.000	0.000	0.000	0.000
105	A	130	THR	0	-0.030	-0.001	32.157	0.002	0.002	0.000	0.000	0.000	0.000
106	A	131	GLY	0	0.036	0.012	32.294	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	132	ASH	0	-0.077	-0.087	32.288	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	ILE	0	0.005	-0.009	36.468	0.001	0.001	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.851	0.911	33.524	0.049	0.049	0.000	0.000	0.000	0.000
110	A	135	PRO	0	-0.018	0.017	32.358	0.001	0.001	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.836	-0.917	32.867	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.033	-0.033	29.591	0.002	0.002	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.005	-0.008	26.717	0.002	0.002	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.925	0.953	29.170	0.032	0.032	0.000	0.000	0.000	0.000
115	A	140	LEU	0	0.031	0.012	30.252	0.002	0.002	0.000	0.000	0.000	0.000
116	A	141	ILE	0	-0.040	-0.016	24.308	0.004	0.004	0.000	0.000	0.000	0.000
117	A	142	THR	0	-0.010	-0.010	27.020	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	THR	0	-0.067	-0.026	28.302	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.920	-0.949	30.899	0.010	0.010	0.000	0.000	0.000	0.000
120	A	145	ALA	0	-0.014	-0.015	25.524	0.005	0.005	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.036	0.026	26.533	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	147	PRO	0	0.020	0.001	22.471	0.003	0.003	0.000	0.000	0.000	0.000
123	A	148	LEU	0	-0.005	0.013	21.306	0.005	0.005	0.000	0.000	0.000	0.000
124	A	149	ILE	0	0.037	0.021	21.496	0.000	0.000	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.891	-0.918	21.924	0.063	0.063	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.798	0.884	14.087	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.033	0.012	18.116	0.005	0.005	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.009	-0.038	19.620	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.868	-0.915	17.145	0.130	0.130	0.000	0.000	0.000	0.000
130	A	155	VAL	0	-0.052	-0.024	14.194	0.012	0.012	0.000	0.000	0.000	0.000
131	A	156	LEU	0	-0.004	-0.015	16.632	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	157	MET	0	-0.014	0.013	19.863	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	158	PRO	0	0.052	0.028	16.895	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	159	ALA	0	-0.020	0.004	18.193	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.029	0.003	19.298	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.061	-0.035	22.418	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	GLU	-1	-0.933	-0.968	18.441	0.117	0.117	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.050	-0.041	19.906	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	164	TRP	0	-0.019	-0.031	20.933	0.011	0.011	0.000	0.000	0.000	0.000
140	A	165	MET	0	-0.023	0.003	23.752	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.880	0.958	21.867	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	167	ILE	0	0.018	0.020	26.055	0.001	0.001	0.000	0.000	0.000	0.000
143	A	168	GLU	-1	-0.848	-0.929	26.776	0.050	0.050	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.046	0.024	25.903	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	170	SER	0	-0.013	-0.015	26.982	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	171	GLN	0	0.026	0.000	30.030	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	ALA	0	0.025	0.023	24.715	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.906	0.931	23.575	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	174	LEU	0	-0.019	0.001	26.444	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.041	0.019	27.788	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	176	ALA	0	0.006	0.007	23.306	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	177	SER	0	-0.030	-0.018	25.084	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	178	ILE	0	-0.014	-0.010	26.902	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	179	ILE	0	0.034	0.015	24.136	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	180	ALA	0	-0.007	-0.001	23.650	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	181	ARG	1	0.921	0.952	25.054	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	182	ILE	0	0.016	0.006	28.455	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	183	GLY	0	0.029	0.017	25.370	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	184	ILE	0	0.003	-0.019	24.490	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	185	SER	0	-0.020	-0.002	26.908	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	186	PHE	0	0.012	-0.001	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.045	-0.012	23.786	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	188	SER	0	-0.077	-0.039	28.170	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.014	-0.004	31.097	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	PRO	0	-0.023	-0.007	30.954	0.000	0.000	0.000	0.000	0.000	0.000
166	A	191	PRO	0	-0.049	-0.020	30.587	0.004	0.004	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.941	-0.971	33.583	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.887	-0.924	35.398	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	194	PRO	0	-0.042	-0.025	31.711	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.876	-0.957	30.490	-0.078	-0.078	0.000	0.000	0.000	0.000
171	A	196	GLN	0	-0.111	-0.068	32.074	0.002	0.002	0.000	0.000	0.000	0.000
172	A	197	LEU	0	0.040	0.042	30.147	0.004	0.004	0.000	0.000	0.000	0.000
173	A	198	ALA	0	0.014	0.005	28.403	0.003	0.003	0.000	0.000	0.000	0.000
174	A	199	SER	0	0.007	-0.009	30.149	0.002	0.002	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.055	0.036	32.258	0.003	0.003	0.000	0.000	0.000	0.000
176	A	201	LEU	0	-0.018	-0.019	28.810	0.004	0.004	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.034	-0.038	29.597	0.002	0.002	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.943	-0.955	31.020	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	204	VAL	0	-0.041	-0.011	34.027	0.004	0.004	0.000	0.000	0.000	0.000
180	A	205	ILE	0	-0.039	-0.030	28.779	0.004	0.004	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.027	0.016	31.110	0.003	0.003	0.000	0.000	0.000	0.000
182	A	207	PRO	0	0.049	0.030	32.055	0.003	0.003	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.061	-0.031	30.542	0.004	0.004	0.000	0.000	0.000	0.000
184	A	209	LEU	0	0.009	-0.009	27.103	0.004	0.004	0.000	0.000	0.000	0.000
185	A	210	GLN	0	-0.015	-0.022	30.989	0.005	0.005	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.906	0.973	33.412	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	212	VAL	0	-0.026	-0.024	31.092	0.003	0.003	0.000	0.000	0.000	0.000
188	A	213	VAL	0	-0.002	0.020	28.324	0.003	0.003	0.000	0.000	0.000	0.000
189	A	214	GLN	0	-0.103	-0.040	30.270	-0.002	-0.002	0.000	0.000	0.000	0.000

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