FMO DATABASE

FMODB ID: YZ3R2

Calculation Name: 4UOS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UOS

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2056850.019445
FMO2-HF: Nuclear repulsion	1977282.53446
FMO2-HF: Total energy	-79567.484985
FMO2-MP2: Total energy	-79788.986896

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:GLY)

Summations of interaction energy for fragment #1(A:0: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.
7.534	10.572	0.246	-1.34	-1.944	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.107 / q_NPA : 0.051

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	ASN	0	0.026	-0.008	3.866	0.697	2.103	-0.002	-0.708	-0.696	0.002
4	A	3	GLU	-1	-0.787	-0.863	2.599	-0.757	0.238	0.245	-0.492	-0.748	0.002
5	A	4	GLU	-1	-0.844	-0.920	3.463	-2.406	-1.769	0.003	-0.140	-0.500	0.000
6	A	5	VAL	0	0.019	0.003	5.740	1.195	1.195	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.794	0.882	7.693	1.748	1.748	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.860	0.914	6.785	1.608	1.608	0.000	0.000	0.000	0.000
9	A	8	MET	0	-0.007	0.000	8.844	0.380	0.380	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.008	0.002	11.849	0.241	0.241	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.829	-0.909	10.374	-0.828	-0.828	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.871	0.924	12.279	0.848	0.848	0.000	0.000	0.000	0.000
13	A	12	MET	0	-0.054	-0.007	15.573	0.069	0.069	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.002	-0.003	16.932	0.069	0.069	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.802	-0.882	18.218	-0.245	-0.245	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.823	-0.894	19.586	-0.247	-0.247	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.007	-0.009	21.289	0.040	0.040	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.805	0.883	22.627	0.264	0.264	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.910	0.944	22.604	0.294	0.294	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.136	-0.056	25.360	0.020	0.020	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.044	0.022	26.713	0.021	0.021	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.818	-0.901	26.573	-0.184	-0.184	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.858	0.907	27.029	0.213	0.213	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.016	-0.004	31.541	0.011	0.011	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.031	0.009	31.693	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.863	0.913	34.340	0.112	0.112	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.911	0.941	34.875	0.142	0.142	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.005	0.006	37.620	0.007	0.007	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.866	0.922	39.029	0.090	0.090	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.820	-0.892	39.082	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	30	MET	0	-0.085	-0.031	41.816	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.032	0.019	42.601	0.005	0.005	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.801	-0.893	43.416	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.875	0.940	43.251	0.084	0.084	0.000	0.000	0.000	0.000
35	A	34	MET	0	-0.024	-0.002	48.055	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.015	0.007	48.315	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.953	0.976	50.618	0.058	0.058	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.864	-0.943	52.429	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.011	-0.011	53.152	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.825	0.898	54.986	0.046	0.046	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.950	0.976	56.650	0.047	0.047	0.000	0.000	0.000	0.000
42	A	41	MET	0	-0.062	-0.012	56.701	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.010	0.003	58.762	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.868	-0.919	59.494	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.106	-0.053	62.829	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.010	0.012	64.724	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.825	-0.885	62.105	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.800	-0.892	65.435	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.022	-0.038	63.160	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.878	-0.909	62.116	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.822	0.889	60.484	0.043	0.043	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.028	0.007	58.545	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.008	-0.004	57.643	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.923	0.969	56.893	0.051	0.051	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.835	0.917	52.732	0.058	0.058	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.035	0.013	53.385	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.974	0.971	52.021	0.056	0.056	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.853	-0.905	51.327	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	58	MET	0	-0.029	-0.011	48.527	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.040	0.011	47.542	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.816	-0.902	46.569	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.876	0.938	45.417	0.069	0.069	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.006	0.001	42.311	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.001	0.005	41.670	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.872	0.910	41.194	0.085	0.085	0.000	0.000	0.000	0.000
66	A	65	MET	0	-0.004	0.032	38.385	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.012	-0.001	36.994	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.007	-0.003	36.284	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.848	-0.935	34.711	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.012	-0.003	32.778	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.017	0.010	31.647	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.852	-0.925	31.228	-0.164	-0.164	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.788	0.891	29.454	0.143	0.143	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.027	0.011	26.615	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.035	0.023	26.153	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.903	0.948	26.318	0.226	0.226	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.868	0.915	21.704	0.299	0.299	0.000	0.000	0.000	0.000
78	A	77	ALA	0	0.053	0.023	21.953	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.970	0.972	21.441	0.234	0.234	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.781	-0.872	21.764	-0.346	-0.346	0.000	0.000	0.000	0.000
81	A	80	MET	0	-0.060	-0.029	17.386	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.052	0.025	17.094	-0.077	-0.077	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.797	-0.887	17.809	-0.514	-0.514	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.862	0.937	15.175	0.439	0.439	0.000	0.000	0.000	0.000
85	A	84	ILE	0	0.020	0.006	12.886	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.025	0.013	13.181	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.829	0.893	12.289	0.743	0.743	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.777	0.884	5.838	2.530	2.530	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.012	-0.008	10.602	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.801	0.892	12.242	0.565	0.565	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.832	-0.896	8.834	-1.088	-1.088	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.029	-0.014	7.311	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.009	0.002	11.415	0.073	0.073	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.019	-0.012	15.245	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.911	-0.957	18.741	-0.275	-0.275	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.060	0.058	14.698	0.067	0.067	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.744	-0.875	18.430	-0.314	-0.314	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.873	-0.935	19.225	-0.317	-0.317	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.028	0.010	14.821	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	99	LYS	1	0.878	0.945	18.054	0.275	0.275	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.899	0.947	20.519	0.251	0.251	0.000	0.000	0.000	0.000
102	A	101	MET	0	-0.010	-0.002	18.992	0.025	0.025	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.021	0.011	16.353	0.008	0.008	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.884	-0.963	20.602	-0.260	-0.260	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.834	0.909	24.152	0.292	0.292	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.050	-0.014	18.072	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.023	-0.007	22.576	0.014	0.014	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.821	-0.895	25.230	-0.181	-0.181	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.834	-0.904	26.161	-0.202	-0.202	0.000	0.000	0.000	0.000
110	A	109	ILE	0	-0.020	-0.006	23.202	0.014	0.014	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.775	0.864	27.819	0.201	0.201	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.945	0.970	30.683	0.205	0.205	0.000	0.000	0.000	0.000
113	A	112	MET	0	-0.045	-0.021	30.593	0.019	0.019	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.012	0.005	29.421	0.011	0.011	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.833	-0.912	33.326	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.902	0.962	35.897	0.142	0.142	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.024	0.007	35.218	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.016	0.010	36.257	0.009	0.009	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.951	0.981	39.293	0.113	0.113	0.000	0.000	0.000	0.000
120	A	119	LYS	1	0.828	0.876	40.498	0.103	0.103	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.028	0.021	39.665	0.006	0.006	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.904	0.949	42.540	0.091	0.091	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.850	-0.896	45.222	-0.086	-0.086	0.000	0.000	0.000	0.000
124	A	123	MET	0	0.002	-0.016	43.774	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	LEU	0	0.027	0.021	44.724	0.004	0.004	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.833	-0.905	48.173	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.833	0.909	50.015	0.079	0.079	0.000	0.000	0.000	0.000
128	A	127	MET	0	0.001	0.015	49.409	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.023	-0.011	51.865	0.003	0.003	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.924	0.957	54.212	0.061	0.061	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.786	-0.869	54.838	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	131	ILE	0	0.005	-0.008	53.274	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.785	0.870	57.414	0.049	0.049	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.821	0.896	59.692	0.050	0.050	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.124	-0.002	58.261	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.011	0.014	60.361	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.803	-0.881	63.619	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.061	-0.046	63.492	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.040	0.037	66.181	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.760	-0.868	61.050	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.764	-0.883	62.849	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	141	SER	0	0.057	0.011	61.030	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.872	-0.917	58.836	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.841	0.909	57.973	0.037	0.037	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.018	-0.011	57.340	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.001	-0.003	54.910	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.888	0.943	53.459	0.047	0.047	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.800	0.863	52.722	0.047	0.047	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.012	0.000	52.170	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.984	0.982	47.710	0.057	0.057	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.824	-0.899	47.951	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	151	MET	0	-0.046	-0.020	47.726	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.028	0.012	45.865	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.857	-0.922	42.910	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.854	0.915	42.688	0.062	0.062	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.011	-0.011	42.075	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.001	-0.003	38.271	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.918	0.943	38.178	0.076	0.076	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.035	0.010	37.768	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	VAL	0	-0.011	-0.014	34.875	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	160	ILE	0	0.006	0.003	33.323	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.792	-0.897	32.814	-0.138	-0.138	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.029	-0.025	32.814	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.014	0.010	29.833	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.900	-0.954	28.237	-0.160	-0.160	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.812	0.906	27.749	0.123	0.123	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.026	-0.009	25.819	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.000	0.006	23.147	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.843	0.914	22.857	0.175	0.175	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.905	0.946	23.339	0.228	0.228	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.011	-0.001	21.122	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.872	0.919	18.174	0.281	0.281	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.768	-0.874	18.718	-0.264	-0.264	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.087	-0.027	20.425	0.009	0.009	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.081	0.036	15.265	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.819	-0.894	15.214	-0.448	-0.448	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.792	0.890	16.355	0.368	0.368	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.020	0.005	14.426	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.010	-0.001	8.667	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.867	0.948	11.828	0.323	0.323	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.866	0.912	13.804	0.362	0.362	0.000	0.000	0.000	0.000
182	A	181	VAL	0	0.002	0.003	9.434	0.012	0.012	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.921	0.959	8.469	0.845	0.845	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.872	-0.933	10.599	-0.288	-0.288	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.039	0.000	11.603	0.054	0.054	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.016	0.004	10.049	0.014	0.014	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.001	0.002	10.691	0.049	0.049	0.000	0.000	0.000	0.000
188	A	187	GLY	0	-0.032	-0.012	12.138	0.056	0.056	0.000	0.000	0.000	0.000

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