FMO DATABASE

FMODB ID: ZN2QN

Calculation Name: 2FBE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBE

Chain ID: A

ChEMBL ID:

UniProt ID: A6NLU0

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2109132.202169
FMO2-HF: Nuclear repulsion	2034167.966494
FMO2-HF: Total energy	-74964.235675
FMO2-MP2: Total energy	-75180.148102

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.
-4.845	0.183	2.753	-3.902	-3.878	-0.027

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 : 0.037 / 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	LEU	0	-0.051	-0.007	3.176	1.073	2.663	0.017	-0.768	-0.839	0.001
4	A	4	GLY	0	0.031	0.013	5.246	-0.095	-0.095	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.030	-0.007	7.567	0.302	0.302	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.048	0.008	7.406	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.882	-0.947	8.468	-0.780	-0.780	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.030	-0.021	10.276	0.157	0.157	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.003	-0.006	4.876	0.349	0.349	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.061	-0.028	9.343	0.167	0.167	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.868	-0.935	11.394	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.053	-0.021	12.228	0.043	0.043	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.012	0.013	14.299	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.016	-0.017	16.128	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.825	-0.900	19.554	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.011	0.003	23.057	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.855	-0.916	25.707	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.027	-0.079	24.599	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.062	-0.016	24.957	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.045	0.041	26.306	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.083	0.021	28.649	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.076	-0.027	29.858	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.034	-0.006	24.006	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.036	-0.011	24.432	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.067	-0.041	20.796	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.076	-0.089	19.125	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.865	-0.953	21.473	0.148	0.148	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.834	-0.855	16.829	0.181	0.181	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.052	-0.024	18.564	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.972	0.976	13.081	-0.084	-0.084	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.004	-0.006	14.990	0.070	0.070	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.033	-0.012	17.237	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.999	1.010	19.989	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.006	0.008	22.702	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.051	-0.052	25.935	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.915	-0.941	29.173	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	-0.006	31.631	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.038	0.012	32.890	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.004	-0.008	29.111	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.035	-0.022	32.904	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.901	0.957	26.633	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.930	0.951	31.096	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.924	-0.946	34.174	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.024	-0.011	32.065	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.049	0.024	33.623	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.927	-0.966	29.012	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.820	0.941	28.621	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.018	-0.007	24.891	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.801	-0.901	30.094	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.075	-0.045	32.555	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.024	-0.009	27.537	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	-0.016	25.574	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.016	-0.016	23.199	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.019	0.008	20.741	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.004	0.006	20.591	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.032	0.010	17.716	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.013	0.006	18.638	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.045	-0.017	16.460	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.963	0.986	19.731	0.098	0.098	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.004	0.010	15.154	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.062	0.027	20.586	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.028	0.011	21.583	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.037	0.045	19.084	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.870	0.951	14.051	0.614	0.614	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.811	0.876	13.076	0.394	0.394	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.002	-0.016	3.469	-0.017	0.153	0.001	-0.050	-0.121	0.000
67	A	67	TRP	0	0.021	0.026	8.326	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.812	-0.912	2.518	-4.371	-1.569	1.345	-2.133	-2.015	-0.025
69	A	69	VAL	0	0.012	0.005	7.284	0.052	0.052	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.829	-0.912	9.765	1.046	1.046	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.009	-0.003	10.958	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.043	0.015	13.265	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.048	-0.044	14.742	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.015	0.004	17.589	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.016	-0.007	19.006	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.038	-0.010	21.697	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.016	-0.023	14.356	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.754	-0.864	18.740	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.028	-0.014	12.857	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.055	0.029	15.356	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.054	0.005	16.253	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.021	0.008	18.798	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.954	0.978	22.577	0.086	0.086	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.880	-0.957	25.278	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.106	-0.105	26.680	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.045	-0.002	26.252	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.008	-0.008	29.399	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.887	0.955	26.660	0.043	0.043	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.011	0.006	30.676	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.028	-0.004	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.923	0.950	32.671	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.020	0.014	26.751	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.965	-0.985	28.691	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.015	-0.002	22.767	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.084	0.045	25.927	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.055	0.017	24.512	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.991	-1.001	25.777	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.054	-0.015	28.420	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.055	-0.026	26.457	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.024	-0.006	23.157	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.032	0.001	19.691	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.020	-0.035	18.092	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.027	0.022	14.939	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.062	0.023	17.458	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.090	-0.014	18.279	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.806	0.884	20.184	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.877	-0.958	23.525	0.095	0.095	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.022	0.013	25.305	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.851	0.927	18.868	-0.230	-0.230	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.017	0.021	21.568	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.000	-0.018	15.987	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.003	-0.013	20.409	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.057	0.036	19.166	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.010	-0.002	20.741	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.069	-0.071	22.725	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.005	0.007	25.060	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.023	0.005	28.859	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.005	0.061	25.247	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.016	-0.008	22.399	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.006	-0.011	22.615	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.013	0.000	17.719	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.031	-0.008	19.598	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.020	0.017	14.527	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.013	0.004	13.068	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.059	0.016	15.196	0.025	0.025	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.023	-0.020	13.540	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.007	0.009	10.252	0.118	0.118	0.000	0.000	0.000	0.000
128	A	128	HIS	1	0.897	0.948	8.869	-1.166	-1.166	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.914	0.958	5.480	-2.312	-2.312	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.035	0.035	7.873	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.019	0.002	6.031	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.004	0.001	6.774	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.016	-0.001	9.189	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.009	0.012	11.128	0.078	0.078	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.831	-0.927	14.745	-0.483	-0.483	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.035	0.009	16.842	0.036	0.036	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.038	-0.009	19.961	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.042	-0.032	18.600	0.026	0.026	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.906	0.969	20.994	0.193	0.193	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.010	0.013	17.775	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.013	0.001	14.572	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.003	0.022	12.415	0.042	0.042	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.011	0.001	10.946	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.007	-0.004	7.132	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.033	0.035	8.169	0.328	0.328	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.002	-0.019	2.532	-0.399	-0.447	1.371	-0.713	-0.609	-0.001
147	A	147	SER	0	-0.094	-0.056	3.529	0.387	0.901	0.019	-0.238	-0.294	-0.002
148	A	148	ASP	-1	-0.834	-0.923	6.098	0.135	0.135	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	0.008	6.197	-0.327	-0.327	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.077	-0.028	7.031	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.018	0.062	10.296	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.018	11.265	0.075	0.075	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.021	0.000	14.025	0.028	0.028	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.006	-0.065	14.953	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.054	-0.014	16.954	0.028	0.028	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.016	-0.013	19.446	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.944	-0.963	21.970	-0.125	-0.125	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.026	0.000	19.877	0.016	0.016	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.031	-0.018	23.977	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.002	-0.016	23.083	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.031	-0.022	25.824	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.762	-0.830	26.691	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.022	-0.016	24.109	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.003	0.005	19.917	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.792	0.860	20.431	0.069	0.069	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.010	0.002	15.716	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.052	0.009	17.478	0.023	0.023	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.000	-0.013	13.721	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.050	0.026	18.665	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.000	-0.004	19.740	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.983	0.993	21.808	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.805	0.939	24.212	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.008	-0.005	25.637	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.002	-0.019	26.829	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.029	-0.027	28.850	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.859	-0.926	29.681	0.126	0.126	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.876	-0.914	23.808	0.204	0.204	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.017	-0.014	23.331	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.057	-0.005	19.558	0.021	0.021	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.016	-0.025	16.685	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.022	0.010	15.384	0.040	0.040	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.009	-0.007	12.751	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.018	-0.007	11.070	0.049	0.049	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.093	-0.058	6.679	0.205	0.205	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.075	-0.079	7.170	-0.146	-0.146	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.036	7.818	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.007	0.013	7.291	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.075	0.068	9.679	0.098	0.098	0.000	0.000	0.000	0.000

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