FMO DATABASE

FMODB ID: 9GKM2

Calculation Name: 1K4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K4N

Chain ID: A

ChEMBL ID:

UniProt ID: P52007

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2015273.973887
FMO2-HF: Nuclear repulsion	1942588.559051
FMO2-HF: Total energy	-72685.414836
FMO2-MP2: Total energy	-72898.061449

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-1.342	-0.046	-0.003	-0.664	-0.629	0.003

Interaction energy analysis for fragmet #1(A:1: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 : 0.007

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	3	MET	0	-0.005	-0.007	3.856	-0.416	0.880	-0.003	-0.664	-0.629	0.003
4	A	4	ILE	0	-0.010	-0.010	5.806	0.693	0.693	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.003	0.013	8.034	0.127	0.127	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.007	0.016	11.669	0.028	0.028	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.025	-0.001	14.568	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.095	0.015	16.998	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.088	-0.046	20.532	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.081	-0.046	17.380	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.006	0.026	18.056	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.832	-0.911	21.111	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.923	-0.973	23.997	-0.183	-0.183	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.029	-0.012	22.871	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.008	-0.009	24.842	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.778	-0.836	27.004	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.029	0.000	26.571	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.005	0.009	25.254	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.036	-0.031	27.151	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.764	-0.847	30.239	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.014	0.007	27.109	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.012	-0.008	29.849	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.805	0.870	32.503	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.012	-0.008	32.435	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.012	0.009	30.070	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.001	0.011	34.134	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.001	0.003	37.622	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.000	-0.004	34.204	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.830	-0.873	37.054	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.826	-0.912	38.798	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.044	-0.015	41.183	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.020	-0.035	39.626	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.750	0.843	40.245	0.096	0.096	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.911	0.959	44.171	0.081	0.081	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.000	0.002	43.977	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.023	0.038	46.473	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.044	-0.012	40.927	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.000	-0.019	39.876	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.071	0.025	35.263	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.003	0.001	34.562	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.032	-0.012	34.684	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.025	0.009	36.064	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.038	0.016	31.811	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.000	0.006	30.040	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.764	-0.853	30.669	-0.210	-0.210	0.000	0.000	0.000	0.000
46	A	46	HIS	1	0.752	0.857	29.676	0.169	0.169	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.014	0.021	28.418	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.029	-0.046	31.330	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.032	0.036	29.610	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.750	0.859	33.991	0.136	0.136	0.000	0.000	0.000	0.000
51	A	51	CYS	0	0.018	0.015	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.062	-0.049	38.098	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.001	0.012	38.301	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.050	-0.005	37.482	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.012	0.001	35.520	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.014	-0.020	33.421	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.048	0.028	32.379	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.819	-0.915	31.568	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.775	0.881	29.350	0.125	0.125	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.013	-0.037	27.866	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.739	0.855	26.898	0.162	0.162	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.789	0.865	25.633	0.160	0.160	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.048	0.034	23.452	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.042	-0.019	22.129	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.837	-0.900	21.888	-0.246	-0.246	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.072	-0.036	18.719	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.095	-0.019	17.400	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.046	0.019	18.635	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.906	-0.920	18.148	-0.539	-0.539	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.067	-0.034	22.081	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.000	0.004	24.845	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.013	-0.001	27.328	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.821	-0.889	30.703	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.024	0.012	32.967	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.020	0.006	36.669	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.009	0.006	39.388	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.051	-0.043	41.994	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.022	0.015	44.744	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.842	0.925	39.573	0.115	0.115	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.049	0.029	35.784	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.054	-0.037	34.617	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.002	0.023	29.930	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.018	-0.009	29.983	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.051	0.022	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.877	0.926	22.056	0.399	0.399	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.027	-0.017	20.645	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.045	-0.048	15.260	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.881	-0.928	14.339	-0.787	-0.787	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.034	-0.012	18.133	0.048	0.048	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.006	0.011	21.860	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.021	-0.011	23.894	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.018	-0.024	25.674	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.017	0.006	29.547	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.006	-0.003	28.771	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.004	-0.007	27.765	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.003	-0.011	21.682	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.013	0.004	25.418	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.027	0.016	22.901	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.019	0.004	23.930	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.023	0.007	26.008	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.770	-0.846	28.622	-0.151	-0.151	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.018	0.006	29.568	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.051	-0.019	32.406	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.046	0.002	31.464	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.000	0.012	37.579	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.019	0.000	40.790	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.858	-0.895	43.747	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.864	0.944	44.605	0.095	0.095	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.879	0.914	44.385	0.067	0.067	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.045	-0.070	41.538	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.009	-0.010	42.368	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.069	-0.012	36.062	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.747	-0.849	36.150	-0.109	-0.109	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.055	0.023	33.733	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.030	-0.019	27.488	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.807	-0.851	34.315	-0.108	-0.108	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.722	0.821	35.969	0.149	0.149	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.038	0.040	32.587	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.832	-0.901	34.215	-0.136	-0.136	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.029	0.017	34.179	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.029	0.015	33.794	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.023	-0.012	36.663	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.047	0.025	36.915	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.009	0.002	39.718	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.778	-0.866	43.157	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.003	0.007	43.638	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.926	-0.960	45.698	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.058	-0.067	48.720	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.061	-0.002	42.396	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.035	-0.008	46.326	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.020	0.012	48.323	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.786	0.874	42.789	0.113	0.113	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.019	0.004	44.389	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.022	-0.020	45.612	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.021	-0.005	48.404	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.060	-0.017	42.228	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.046	-0.022	45.092	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.014	-0.001	48.121	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.874	-0.949	50.805	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.948	-0.956	52.881	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.055	0.028	49.965	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.081	-0.055	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.089	-0.059	52.447	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.006	0.017	50.365	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.009	0.001	53.423	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.050	-0.038	51.658	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.021	0.010	47.528	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.063	-0.028	49.087	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.059	0.015	48.157	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.908	0.956	47.575	0.087	0.087	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.054	0.033	47.489	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.030	-0.004	44.826	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.998	0.997	40.718	0.110	0.110	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.004	0.007	38.360	0.007	0.007	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.016	-0.006	42.141	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	ASN	0	0.099	0.052	39.942	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.006	0.017	42.833	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.007	-0.028	41.153	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.002	0.022	43.731	0.005	0.005	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.026	-0.027	43.375	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	VAL	0	0.048	0.024	43.704	0.006	0.006	0.000	0.000	0.000	0.000
162	A	169	THR	0	-0.010	-0.024	43.626	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	170	ASP	-1	-0.686	-0.840	44.573	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	171	GLY	0	-0.033	-0.007	46.195	0.005	0.005	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.704	0.823	43.203	0.080	0.080	0.000	0.000	0.000	0.000
166	A	173	THR	0	0.023	0.033	39.056	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.073	-0.034	40.024	0.008	0.008	0.000	0.000	0.000	0.000
168	A	175	ILE	0	0.045	0.031	38.473	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	176	LYS	1	0.804	0.889	38.894	0.140	0.140	0.000	0.000	0.000	0.000
170	A	177	PHE	0	0.065	0.030	38.947	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	178	HIS	1	0.823	0.887	35.520	0.167	0.167	0.000	0.000	0.000	0.000
172	A	179	PRO	0	-0.003	0.000	39.395	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	180	TRP	0	-0.023	-0.009	36.720	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.010	-0.035	31.303	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.017	-0.023	30.230	0.010	0.010	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.791	-0.889	26.450	-0.294	-0.294	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.835	-0.889	30.354	-0.187	-0.187	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.034	-0.015	33.730	0.011	0.011	0.000	0.000	0.000	0.000
179	A	186	VAL	0	0.035	0.027	30.064	0.009	0.009	0.000	0.000	0.000	0.000
180	A	187	ALA	0	-0.001	-0.004	31.938	0.005	0.005	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.109	-0.070	33.346	0.011	0.011	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.986	-0.995	35.879	-0.136	-0.136	0.000	0.000	0.000	0.000
183	A	190	GLN	0	-0.085	-0.022	31.012	-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:1:GLY)