FMO DATABASE

FMODB ID: 2L25R

Calculation Name: 3HD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HD5

Chain ID: A

ChEMBL ID:

UniProt ID: Q7W2Q0

Base Structure: X-ray

Registration Date: 2023-09-26

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1798146.439469
FMO2-HF: Nuclear repulsion	1727375.484509
FMO2-HF: Total energy	-70770.95496
FMO2-MP2: Total energy	-70976.554352

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:28:GLN)

Summations of interaction energy for fragment #1(A:28: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.
-4.921	-0.067	0.641	-2.238	-3.255	0.01

Interaction energy analysis for fragmet #1(A:28:GLN)

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 : 0.008

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	30	ALA	0	-0.017	-0.003	2.731	-5.384	-2.088	0.605	-1.720	-2.181	0.012
4	A	31	GLN	0	0.030	0.002	4.418	1.211	1.395	-0.001	-0.019	-0.163	0.000
5	A	32	GLN	0	-0.003	0.007	5.001	0.562	0.672	-0.001	-0.002	-0.107	0.000
6	A	33	TYR	0	-0.080	-0.034	8.009	-0.556	-0.556	0.000	0.000	0.000	0.000
7	A	34	VAL	0	0.023	0.024	11.700	0.128	0.128	0.000	0.000	0.000	0.000
8	A	35	ASN	0	-0.001	-0.019	14.559	0.007	0.007	0.000	0.000	0.000	0.000
9	A	36	ILE	0	-0.008	0.015	17.838	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	37	ASN	0	-0.085	-0.021	21.036	0.034	0.034	0.000	0.000	0.000	0.000
11	A	38	PRO	0	0.033	-0.014	24.139	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	39	PRO	0	0.005	0.006	24.482	0.005	0.005	0.000	0.000	0.000	0.000
13	A	40	MET	0	-0.019	-0.004	24.661	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	41	PRO	0	-0.034	-0.014	26.917	0.024	0.024	0.000	0.000	0.000	0.000
15	A	42	SER	0	-0.012	-0.029	28.373	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.881	-0.918	29.609	0.242	0.242	0.000	0.000	0.000	0.000
17	A	44	THR	0	-0.038	-0.037	31.033	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	45	PRO	0	0.011	-0.005	32.010	0.017	0.017	0.000	0.000	0.000	0.000
19	A	46	GLY	0	-0.025	-0.017	32.820	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	47	LYS	1	0.855	0.932	29.248	-0.274	-0.274	0.000	0.000	0.000	0.000
21	A	48	ILE	0	0.007	0.019	23.037	0.005	0.005	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.721	-0.845	25.718	0.300	0.300	0.000	0.000	0.000	0.000
23	A	50	VAL	0	-0.010	-0.001	20.222	0.048	0.048	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.026	-0.016	22.350	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	52	GLU	-1	-0.793	-0.902	20.826	0.311	0.311	0.000	0.000	0.000	0.000
26	A	53	PHE	0	-0.012	-0.013	21.353	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	54	PHE	0	0.039	-0.013	21.833	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	55	ALA	0	0.058	0.014	24.102	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	56	TYR	0	0.020	-0.016	26.079	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.003	-0.005	28.428	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	58	CYS	0	-0.056	0.006	21.675	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	59	PRO	0	0.036	0.009	22.368	0.010	0.010	0.000	0.000	0.000	0.000
33	A	60	HIS	0	0.056	0.019	18.184	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	61	CYS	0	-0.052	-0.015	20.215	0.033	0.033	0.000	0.000	0.000	0.000
35	A	62	ALA	0	0.021	0.009	22.108	0.009	0.009	0.000	0.000	0.000	0.000
36	A	63	ALA	0	-0.044	-0.025	20.428	0.002	0.002	0.000	0.000	0.000	0.000
37	A	64	ILE	0	-0.004	0.003	16.304	0.001	0.001	0.000	0.000	0.000	0.000
38	A	65	GLU	-1	-0.758	-0.845	20.352	0.194	0.194	0.000	0.000	0.000	0.000
39	A	66	PRO	0	0.008	0.003	23.496	0.016	0.016	0.000	0.000	0.000	0.000
40	A	67	MET	0	-0.025	-0.014	17.228	0.018	0.018	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.015	-0.005	19.748	0.038	0.038	0.000	0.000	0.000	0.000
42	A	69	GLU	-1	-0.918	-0.970	21.816	0.156	0.156	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.905	-0.948	23.303	0.183	0.183	0.000	0.000	0.000	0.000
44	A	71	TRP	0	0.001	0.002	18.687	0.012	0.012	0.000	0.000	0.000	0.000
45	A	72	ALA	0	-0.006	-0.016	22.237	0.020	0.020	0.000	0.000	0.000	0.000
46	A	73	LYS	1	0.775	0.890	24.938	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	74	THR	0	-0.067	-0.032	23.647	0.001	0.001	0.000	0.000	0.000	0.000
48	A	75	ALA	0	0.003	0.029	23.207	0.029	0.029	0.000	0.000	0.000	0.000
49	A	76	PRO	0	0.021	-0.003	22.318	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	77	GLN	0	0.049	0.025	25.254	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.949	-0.960	26.154	0.402	0.402	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.023	-0.015	22.923	0.019	0.019	0.000	0.000	0.000	0.000
53	A	80	VAL	0	-0.021	0.000	26.225	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	81	LEU	0	0.014	0.007	22.645	0.027	0.027	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.822	0.905	25.554	-0.310	-0.310	0.000	0.000	0.000	0.000
56	A	83	GLN	0	-0.066	-0.037	24.830	0.010	0.010	0.000	0.000	0.000	0.000
57	A	84	VAL	0	-0.037	-0.027	25.907	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	85	PRO	0	-0.014	0.025	26.381	0.006	0.006	0.000	0.000	0.000	0.000
59	A	86	ILE	0	0.017	0.011	24.309	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	87	ALA	0	-0.017	-0.034	27.714	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	88	PHE	0	0.025	0.001	22.474	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	89	ASN	0	0.008	-0.002	28.420	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	90	ALA	0	0.062	0.017	31.970	0.004	0.004	0.000	0.000	0.000	0.000
64	A	91	GLY	0	0.024	0.018	34.982	0.002	0.002	0.000	0.000	0.000	0.000
65	A	92	MET	0	-0.016	0.026	26.759	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	93	LYS	1	0.973	0.994	32.522	-0.087	-0.087	0.000	0.000	0.000	0.000
67	A	94	PRO	0	-0.021	-0.007	34.732	0.006	0.006	0.000	0.000	0.000	0.000
68	A	95	LEU	0	0.013	0.001	31.704	0.001	0.001	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.016	-0.021	30.613	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	97	GLN	0	-0.016	-0.023	33.137	0.004	0.004	0.000	0.000	0.000	0.000
71	A	98	LEU	0	-0.005	0.014	34.564	0.000	0.000	0.000	0.000	0.000	0.000
72	A	99	TYR	0	0.019	0.023	30.240	0.000	0.000	0.000	0.000	0.000	0.000
73	A	100	TYR	0	0.050	-0.003	31.344	0.002	0.002	0.000	0.000	0.000	0.000
74	A	101	THR	0	-0.006	-0.014	36.251	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.017	-0.012	35.282	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	103	GLN	0	0.008	0.008	33.095	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	104	ALA	0	-0.001	0.010	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	LEU	0	-0.133	-0.070	40.909	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.936	-0.957	40.251	0.098	0.098	0.000	0.000	0.000	0.000
80	A	107	ARG	1	0.764	0.844	39.632	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	108	PRO	0	0.047	0.031	34.827	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	109	ASP	-1	-0.779	-0.871	34.487	0.077	0.077	0.000	0.000	0.000	0.000
83	A	110	LEU	0	-0.036	-0.035	35.484	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	111	HIS	0	0.023	0.019	28.080	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	112	PRO	0	0.066	0.035	29.652	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.918	0.960	30.845	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	114	VAL	0	-0.007	0.010	32.154	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	115	PHE	0	-0.002	0.009	26.113	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	116	THR	0	0.011	0.005	29.865	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.024	0.013	31.548	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	118	ILE	0	-0.027	-0.008	30.591	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	119	HIS	0	-0.043	-0.035	26.943	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	120	THR	0	-0.022	-0.009	30.032	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	121	GLU	-1	-0.845	-0.906	31.941	0.001	0.001	0.000	0.000	0.000	0.000
95	A	122	ARG	1	0.834	0.927	29.110	0.040	0.040	0.000	0.000	0.000	0.000
96	A	123	LYS	1	0.850	0.919	34.867	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	124	ARG	1	0.937	0.954	35.617	0.029	0.029	0.000	0.000	0.000	0.000
98	A	125	LEU	0	0.003	0.014	35.724	0.001	0.001	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.013	-0.017	32.793	0.004	0.004	0.000	0.000	0.000	0.000
100	A	127	ASP	-1	-0.842	-0.907	36.650	0.028	0.028	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.841	0.904	39.952	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.855	0.939	42.136	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	130	ALA	0	0.004	-0.006	40.505	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	131	MET	0	-0.049	-0.015	36.276	0.002	0.002	0.000	0.000	0.000	0.000
105	A	132	GLY	0	0.065	0.027	40.572	0.002	0.002	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.869	-0.915	43.988	0.019	0.019	0.000	0.000	0.000	0.000
107	A	134	TRP	0	0.007	0.006	36.372	0.000	0.000	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.043	0.033	41.675	0.000	0.000	0.000	0.000	0.000	0.000
109	A	136	ALA	0	0.026	0.003	42.541	0.001	0.001	0.000	0.000	0.000	0.000
110	A	137	SER	0	-0.127	-0.072	42.803	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	138	GLN	0	-0.043	-0.020	39.947	0.002	0.002	0.000	0.000	0.000	0.000
112	A	139	GLY	0	0.021	0.016	43.303	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	VAL	0	-0.060	-0.018	42.454	0.004	0.004	0.000	0.000	0.000	0.000
114	A	141	ASP	-1	-0.820	-0.914	45.884	0.042	0.042	0.000	0.000	0.000	0.000
115	A	142	ARG	1	0.865	0.909	47.176	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	143	ALA	0	0.031	0.025	48.434	0.002	0.002	0.000	0.000	0.000	0.000
117	A	144	LYS	1	0.944	0.966	46.475	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	145	PHE	0	0.003	-0.002	40.375	0.004	0.004	0.000	0.000	0.000	0.000
119	A	146	ASP	-1	-0.825	-0.925	44.942	0.048	0.048	0.000	0.000	0.000	0.000
120	A	147	SER	0	-0.032	0.010	46.790	0.003	0.003	0.000	0.000	0.000	0.000
121	A	148	VAL	0	0.039	-0.001	42.560	0.003	0.003	0.000	0.000	0.000	0.000
122	A	149	PHE	0	0.020	0.025	38.882	0.005	0.005	0.000	0.000	0.000	0.000
123	A	150	ASP	-1	-0.858	-0.917	42.158	0.065	0.065	0.000	0.000	0.000	0.000
124	A	151	SER	0	-0.053	-0.029	43.341	0.003	0.003	0.000	0.000	0.000	0.000
125	A	152	PHE	0	0.058	0.009	43.346	0.004	0.004	0.000	0.000	0.000	0.000
126	A	153	SER	0	0.000	0.015	40.824	0.007	0.007	0.000	0.000	0.000	0.000
127	A	154	VAL	0	0.031	0.025	38.368	0.009	0.009	0.000	0.000	0.000	0.000
128	A	155	GLN	0	-0.033	-0.021	38.375	0.002	0.002	0.000	0.000	0.000	0.000
129	A	156	THR	0	-0.027	-0.030	38.784	0.006	0.006	0.000	0.000	0.000	0.000
130	A	157	GLN	0	0.015	-0.002	35.472	0.002	0.002	0.000	0.000	0.000	0.000
131	A	158	VAL	0	0.008	0.010	34.280	0.010	0.010	0.000	0.000	0.000	0.000
132	A	159	GLN	0	-0.029	-0.011	33.795	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.854	0.903	32.407	-0.229	-0.229	0.000	0.000	0.000	0.000
134	A	161	ALA	0	0.024	0.016	30.175	0.018	0.018	0.000	0.000	0.000	0.000
135	A	162	SER	0	0.031	0.003	29.118	0.014	0.014	0.000	0.000	0.000	0.000
136	A	163	GLN	0	0.000	0.020	29.493	0.014	0.014	0.000	0.000	0.000	0.000
137	A	164	LEU	0	-0.030	-0.020	27.390	0.016	0.016	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.004	-0.004	25.077	0.027	0.027	0.000	0.000	0.000	0.000
139	A	166	GLU	-1	-0.932	-0.973	24.811	0.238	0.238	0.000	0.000	0.000	0.000
140	A	167	ALA	0	-0.046	-0.011	25.975	0.018	0.018	0.000	0.000	0.000	0.000
141	A	168	ALA	0	-0.043	-0.031	21.869	0.030	0.030	0.000	0.000	0.000	0.000
142	A	169	HIS	0	-0.039	-0.013	21.198	0.035	0.035	0.000	0.000	0.000	0.000
143	A	170	ILE	0	-0.056	-0.019	20.069	0.030	0.030	0.000	0.000	0.000	0.000
144	A	171	ASP	-1	-0.891	-0.946	18.091	0.316	0.316	0.000	0.000	0.000	0.000
145	A	172	GLY	0	-0.012	-0.013	18.771	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	173	THR	0	-0.092	0.006	19.438	0.029	0.029	0.000	0.000	0.000	0.000
147	A	174	PRO	0	0.052	-0.031	17.011	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	175	ALA	0	-0.004	-0.012	17.038	0.032	0.032	0.000	0.000	0.000	0.000
149	A	176	PHE	0	-0.001	0.003	15.843	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	177	ALA	0	0.036	0.032	17.632	0.076	0.076	0.000	0.000	0.000	0.000
151	A	178	VAL	0	-0.012	-0.019	17.292	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	179	GLY	0	0.040	0.009	20.137	0.036	0.036	0.000	0.000	0.000	0.000
153	A	180	GLY	0	-0.026	-0.007	22.861	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	181	ARG	1	0.917	0.970	20.380	-0.671	-0.671	0.000	0.000	0.000	0.000
155	A	182	TYR	0	0.006	0.003	15.892	0.023	0.023	0.000	0.000	0.000	0.000
156	A	183	MET	0	0.066	0.053	16.250	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	184	THR	0	0.006	-0.020	11.271	0.100	0.100	0.000	0.000	0.000	0.000
158	A	185	SER	0	0.067	0.028	12.192	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	186	PRO	0	0.065	0.026	11.199	0.153	0.153	0.000	0.000	0.000	0.000
160	A	187	VAL	0	0.027	0.006	9.680	0.045	0.045	0.000	0.000	0.000	0.000
161	A	188	LEU	0	0.007	0.017	8.873	0.006	0.006	0.000	0.000	0.000	0.000
162	A	189	ALA	0	-0.023	-0.004	7.101	0.773	0.773	0.000	0.000	0.000	0.000
163	A	190	GLY	0	0.024	0.021	5.049	0.114	0.114	0.000	0.000	0.000	0.000
164	A	191	ASN	0	-0.023	-0.018	6.011	-0.539	-0.539	0.000	0.000	0.000	0.000
165	A	192	ASP	-1	-0.881	-0.955	9.203	-0.525	-0.525	0.000	0.000	0.000	0.000
166	A	193	TYR	0	-0.049	-0.031	3.256	-1.013	0.251	0.038	-0.497	-0.804	-0.002
167	A	194	ALA	0	-0.061	-0.027	7.927	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	195	GLY	0	0.040	0.021	11.086	0.110	0.110	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.056	0.022	13.242	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	197	LEU	0	0.039	0.018	7.499	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	198	LYS	1	0.906	0.972	10.885	0.663	0.663	0.000	0.000	0.000	0.000
172	A	199	VAL	0	-0.004	-0.015	11.785	0.044	0.044	0.000	0.000	0.000	0.000
173	A	200	VAL	0	-0.008	-0.003	12.928	0.069	0.069	0.000	0.000	0.000	0.000
174	A	201	ASP	-1	-0.892	-0.940	9.761	-2.249	-2.249	0.000	0.000	0.000	0.000
175	A	202	GLN	0	-0.072	-0.050	13.365	0.094	0.094	0.000	0.000	0.000	0.000
176	A	203	LEU	0	0.000	0.000	16.528	0.086	0.086	0.000	0.000	0.000	0.000
177	A	204	ILE	0	-0.024	0.001	13.962	0.070	0.070	0.000	0.000	0.000	0.000
178	A	205	VAL	0	-0.062	-0.030	16.302	0.044	0.044	0.000	0.000	0.000	0.000
179	A	206	GLN	0	0.047	0.026	18.908	0.039	0.039	0.000	0.000	0.000	0.000
180	A	207	SER	0	-0.071	-0.036	20.732	0.040	0.040	0.000	0.000	0.000	0.000
181	A	208	ARG	1	0.900	0.962	16.499	0.982	0.982	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-1.009	-0.997	22.861	-0.482	-0.482	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLN)