FMO DATABASE

FMODB ID: JQ279

Calculation Name: 5D50-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 5D50

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: T1S9Z0

Base Structure: X-ray

Registration Date: 2023-09-22

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1528398.67231
FMO2-HF: Nuclear repulsion	1459812.299803
FMO2-HF: Total energy	-68586.372506
FMO2-MP2: Total energy	-68786.386138

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-0.432	1.515	-0.001	-1.052	-0.894	0.006

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.018

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	2	LYS	1	0.852	0.938	3.802	0.219	2.166	-0.001	-1.052	-0.894	0.006
4	A	3	SER	0	0.023	0.019	6.100	0.883	0.883	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.072	0.011	7.614	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	5	TYR	0	-0.057	-0.039	9.339	0.101	0.101	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.830	-0.904	6.476	-2.648	-2.648	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.038	0.030	9.333	0.119	0.119	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.856	0.928	11.892	0.708	0.708	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.945	0.984	8.346	1.226	1.226	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.894	0.972	11.047	1.090	1.090	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.002	-0.025	13.455	0.095	0.095	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.085	-0.053	16.521	0.074	0.074	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.071	-0.068	14.771	0.117	0.117	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.864	-0.928	16.583	-0.421	-0.421	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.042	-0.009	19.200	0.044	0.044	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.038	-0.020	20.988	0.036	0.036	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.022	0.038	20.925	0.031	0.031	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.881	0.933	18.649	0.393	0.393	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.927	-0.946	24.997	-0.238	-0.238	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.130	-0.087	25.984	0.023	0.023	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.859	-0.928	27.360	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.929	-0.989	21.451	-0.248	-0.248	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.044	-0.005	24.171	0.012	0.012	0.000	0.000	0.000	0.000
25	A	24	GLN	0	0.089	0.018	20.944	0.014	0.014	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.011	-0.017	24.838	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	ARG	1	1.013	1.020	28.521	0.125	0.125	0.000	0.000	0.000	0.000
28	A	27	PHE	0	0.037	0.031	23.776	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.044	-0.030	27.126	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.934	-0.974	28.134	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.898	0.968	29.702	0.166	0.166	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.022	-0.006	26.014	0.004	0.004	0.000	0.000	0.000	0.000
33	A	32	LYS	1	0.955	0.984	29.187	0.124	0.124	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.872	0.941	26.660	0.171	0.171	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.060	0.028	27.827	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	GLN	0	0.113	0.039	26.274	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	36	ASN	0	0.030	0.021	24.931	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.071	-0.033	21.781	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.038	0.017	21.480	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	39	ASN	0	0.020	0.000	20.556	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.914	0.960	18.849	0.147	0.147	0.000	0.000	0.000	0.000
42	A	41	TRP	0	-0.026	-0.017	16.976	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	42	CYS	0	0.009	0.013	15.628	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.021	-0.002	15.131	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.009	0.002	12.556	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.041	-0.003	13.385	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.883	0.946	15.827	0.262	0.262	0.000	0.000	0.000	0.000
48	A	47	ASN	0	0.045	0.026	11.933	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.002	0.013	14.518	0.072	0.072	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.006	-0.003	16.241	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.055	0.007	18.533	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	51	ASN	0	0.048	0.011	19.974	0.005	0.005	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.011	0.008	20.885	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.068	0.023	18.905	0.008	0.008	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.832	0.929	19.127	0.375	0.375	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.021	0.017	24.305	0.011	0.011	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.065	-0.027	20.519	0.013	0.013	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.745	-0.882	21.854	-0.344	-0.344	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.902	-0.944	25.053	-0.179	-0.179	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.077	-0.044	26.985	0.011	0.011	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.054	-0.034	24.772	0.011	0.011	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.889	0.947	26.741	0.170	0.170	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.909	0.968	23.629	0.290	0.290	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.838	-0.928	26.583	-0.207	-0.207	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.937	0.968	25.117	0.193	0.193	0.000	0.000	0.000	0.000
66	A	65	PHE	0	-0.070	-0.053	19.897	0.007	0.007	0.000	0.000	0.000	0.000
67	A	66	TRP	0	0.091	0.056	20.239	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.029	-0.003	17.684	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.813	-0.917	16.054	-0.583	-0.583	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.015	0.013	15.421	-0.081	-0.081	0.000	0.000	0.000	0.000
71	A	70	ASP	-1	-0.841	-0.919	11.488	-1.198	-1.198	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.006	-0.018	14.710	0.071	0.071	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.906	-0.962	11.491	-0.978	-0.978	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.031	-0.020	14.943	0.045	0.045	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.979	-0.971	17.885	-0.275	-0.275	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.020	-0.005	19.683	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.013	-0.005	21.121	0.002	0.002	0.000	0.000	0.000	0.000
78	A	90	TRP	0	-0.045	-0.045	29.996	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.036	-0.010	33.519	0.003	0.003	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.077	0.044	32.477	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.823	-0.886	34.000	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	94	LYS	1	1.009	0.980	36.248	0.037	0.037	0.000	0.000	0.000	0.000
83	A	95	GLN	0	0.037	0.032	27.216	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	96	ALA	0	0.039	0.024	31.895	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.004	-0.013	33.734	0.005	0.005	0.000	0.000	0.000	0.000
86	A	98	ALA	0	0.011	-0.001	31.673	0.000	0.000	0.000	0.000	0.000	0.000
87	A	99	THR	0	0.031	0.016	28.674	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	100	LEU	0	0.024	0.026	30.376	0.003	0.003	0.000	0.000	0.000	0.000
89	A	101	ASN	0	-0.054	-0.010	33.229	0.004	0.004	0.000	0.000	0.000	0.000
90	A	102	ALA	0	-0.058	-0.042	28.595	0.000	0.000	0.000	0.000	0.000	0.000
91	A	103	TRP	0	-0.017	-0.007	26.346	0.003	0.003	0.000	0.000	0.000	0.000
92	A	104	MET	0	-0.049	-0.002	30.681	0.007	0.007	0.000	0.000	0.000	0.000
93	A	105	ARG	1	0.903	0.942	28.082	0.046	0.046	0.000	0.000	0.000	0.000
94	A	106	LYS	1	0.915	0.985	29.425	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.013	-0.027	39.458	0.001	0.001	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.014	0.009	39.974	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	122	ILE	0	-0.042	0.011	40.435	0.001	0.001	0.000	0.000	0.000	0.000
98	A	123	GLY	0	0.043	-0.040	39.257	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	124	PRO	0	0.004	-0.015	38.892	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	125	ALA	0	0.054	0.028	40.015	0.001	0.001	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.018	-0.012	41.626	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	127	VAL	0	0.001	0.054	40.868	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	128	ASN	0	0.021	0.005	43.541	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.898	0.957	42.615	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	130	ILE	0	-0.009	0.018	42.181	0.001	0.001	0.000	0.000	0.000	0.000
106	A	131	MET	0	0.019	0.011	37.382	0.002	0.002	0.000	0.000	0.000	0.000
107	A	132	LYS	1	0.969	0.956	40.394	0.008	0.008	0.000	0.000	0.000	0.000
108	A	133	ALA	0	-0.002	0.003	37.885	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.904	-0.948	39.359	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	135	VAL	0	-0.047	-0.030	41.834	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	SER	0	-0.014	-0.040	40.505	0.001	0.001	0.000	0.000	0.000	0.000
112	A	137	THR	0	-0.061	-0.020	38.541	0.002	0.002	0.000	0.000	0.000	0.000
113	A	138	THR	0	0.043	0.017	39.951	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	ILE	0	0.115	0.037	35.962	0.000	0.000	0.000	0.000	0.000	0.000
115	A	140	GLY	0	0.036	0.023	37.051	0.004	0.004	0.000	0.000	0.000	0.000
116	A	141	VAL	0	-0.026	-0.016	39.223	0.002	0.002	0.000	0.000	0.000	0.000
117	A	142	LEU	0	0.029	0.013	34.095	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	SER	0	0.002	0.010	34.486	0.004	0.004	0.000	0.000	0.000	0.000
119	A	144	SER	0	-0.056	-0.031	35.467	0.005	0.005	0.000	0.000	0.000	0.000
120	A	145	LEU	0	-0.027	-0.024	35.977	0.001	0.001	0.000	0.000	0.000	0.000
121	A	146	ALA	0	-0.019	0.001	31.203	0.000	0.000	0.000	0.000	0.000	0.000
122	A	147	ARG	1	1.014	1.004	31.951	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	148	ALA	0	-0.052	-0.019	33.370	0.004	0.004	0.000	0.000	0.000	0.000
124	A	149	PHE	0	-0.063	-0.037	30.534	0.000	0.000	0.000	0.000	0.000	0.000
125	A	150	GLY	0	-0.006	0.001	29.864	0.003	0.003	0.000	0.000	0.000	0.000
126	A	151	HIS	0	-0.027	-0.004	26.030	0.013	0.013	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.867	-0.935	26.051	0.101	0.101	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.030	-0.037	28.737	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	154	TYR	0	-0.023	-0.011	23.269	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	155	GLU	-1	-0.892	-0.931	23.450	0.063	0.063	0.000	0.000	0.000	0.000
131	A	156	MET	0	-0.002	-0.003	22.649	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	ILE	0	-0.012	-0.011	26.575	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	158	ILE	0	0.014	-0.005	24.151	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	159	PRO	0	-0.061	-0.011	24.749	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	160	VAL	0	0.009	0.000	21.530	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	161	GLY	0	0.024	0.006	20.290	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	162	ALA	0	0.036	0.008	18.417	0.009	0.009	0.000	0.000	0.000	0.000
138	A	163	PRO	0	-0.057	-0.038	18.914	0.005	0.005	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.006	0.023	19.084	0.019	0.019	0.000	0.000	0.000	0.000
140	A	165	ILE	0	0.004	0.012	13.051	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	166	ILE	0	0.004	-0.012	15.792	0.033	0.033	0.000	0.000	0.000	0.000
142	A	167	ASP	-1	-0.954	-0.973	9.507	0.253	0.253	0.000	0.000	0.000	0.000
143	A	168	TYR	0	-0.041	-0.004	12.246	0.096	0.096	0.000	0.000	0.000	0.000
144	A	169	ASP	-1	-0.775	-0.909	13.169	0.333	0.333	0.000	0.000	0.000	0.000
145	A	170	HIS	0	0.025	0.003	15.448	0.012	0.012	0.000	0.000	0.000	0.000
146	A	171	ARG	1	0.923	0.964	18.758	-0.256	-0.256	0.000	0.000	0.000	0.000
147	A	172	MET	0	0.016	0.012	11.486	0.011	0.011	0.000	0.000	0.000	0.000
148	A	173	TYR	0	0.067	0.027	16.547	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	174	ALA	0	-0.105	-0.065	17.817	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	175	ALA	0	-0.006	-0.006	19.387	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	176	LEU	0	-0.039	0.005	15.709	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	177	PRO	0	0.067	0.027	19.911	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	178	GLN	0	0.045	0.007	21.858	0.022	0.022	0.000	0.000	0.000	0.000
154	A	179	GLU	-1	-0.958	-0.979	23.378	0.262	0.262	0.000	0.000	0.000	0.000
155	A	180	GLU	-1	-0.894	-0.968	17.931	0.477	0.477	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.843	0.950	18.550	-0.288	-0.288	0.000	0.000	0.000	0.000
157	A	182	ASN	0	0.017	0.010	19.978	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	183	LYS	1	0.943	0.984	18.171	-0.364	-0.364	0.000	0.000	0.000	0.000
159	A	184	ILE	0	0.021	0.017	14.692	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	185	THR	0	-0.048	-0.032	17.073	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	186	SER	0	-0.021	-0.015	19.946	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	187	PHE	0	0.027	0.012	13.166	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	188	ILE	0	0.010	0.011	16.201	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	189	ASN	0	0.002	-0.011	18.171	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	190	PHE	0	-0.013	0.004	19.353	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	191	VAL	0	0.016	0.003	15.766	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	192	PHE	0	-0.039	-0.021	19.146	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.954	-0.971	21.781	0.013	0.013	0.000	0.000	0.000	0.000
169	A	194	GLN	0	-0.046	-0.017	21.175	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	195	ASN	0	-0.091	-0.030	19.030	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	196	LYS	1	0.951	0.979	23.016	0.064	0.064	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)