FMO DATABASE

FMODB ID: ZYZRN

Calculation Name: 2Y2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y2C

Chain ID: A

ChEMBL ID:

UniProt ID: P82974

Base Structure: X-ray

Registration Date: 2023-03-14

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1937889.577808
FMO2-HF: Nuclear repulsion	1868134.184222
FMO2-HF: Total energy	-69755.393585
FMO2-MP2: Total energy	-69960.110354

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:2:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-7.097	-21.293	30.98	-5.933	-10.849	0.01

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.021

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	4	ASP	-1	-0.864	-0.916	3.790	-2.882	-0.991	-0.021	-0.814	-1.055	0.001
4	A	5	GLU	-1	-0.938	-0.976	6.196	0.821	0.821	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.027	0.036	8.510	0.085	0.085	0.000	0.000	0.000	0.000
6	A	7	TRP	0	-0.048	-0.040	7.241	0.157	0.157	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.015	-0.016	2.472	-0.967	0.482	0.894	-0.968	-1.375	0.004
8	A	9	ALA	0	-0.003	-0.020	1.795	-0.296	-13.263	23.301	-5.916	-4.417	0.003
9	A	10	GLU	-1	-0.965	-0.989	2.719	-3.430	-4.558	0.259	2.216	-1.347	0.001
10	A	11	ALA	0	-0.050	0.003	4.683	-0.933	-0.883	-0.001	-0.007	-0.042	0.000
11	A	12	ARG	1	0.853	0.913	7.332	-0.804	-0.804	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.897	0.954	6.566	-1.561	-1.561	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.018	-0.006	11.941	-0.175	-0.175	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.017	-0.018	14.415	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.006	-0.020	16.142	-0.093	-0.093	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.013	-0.014	18.952	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.068	-0.028	21.288	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.008	0.002	17.455	0.036	0.036	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.783	-0.856	20.626	0.248	0.248	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.009	-0.020	19.994	0.040	0.040	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.806	0.907	14.052	-0.466	-0.466	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.027	-0.019	20.589	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.920	-0.965	22.735	0.126	0.126	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.958	-0.957	20.016	0.131	0.131	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.834	-0.881	19.267	0.162	0.162	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.034	-0.031	14.876	0.050	0.050	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.012	0.002	12.783	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.025	-0.028	14.401	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.032	-0.007	16.010	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.000	0.021	11.992	0.050	0.050	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.019	-0.026	14.850	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.005	-0.005	15.523	0.060	0.060	0.000	0.000	0.000	0.000
33	A	34	HIS	1	0.835	0.920	17.708	-0.419	-0.419	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.102	-0.049	19.386	0.023	0.023	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.065	0.034	20.589	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.003	-0.007	22.866	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.043	0.015	24.628	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.054	-0.002	26.745	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.010	0.006	28.870	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.024	-0.012	28.588	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.977	-0.972	28.399	0.149	0.149	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.008	-0.025	23.331	0.020	0.020	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.001	-0.004	22.423	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.009	0.009	23.324	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.032	0.012	22.446	0.032	0.032	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.034	0.001	23.308	0.021	0.021	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.054	0.035	19.705	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.771	-0.869	18.196	0.548	0.548	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.004	0.017	20.550	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.010	-0.002	23.776	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.023	-0.010	18.444	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.049	-0.014	19.741	0.015	0.015	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.002	0.000	22.213	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.071	-0.033	24.671	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.053	-0.013	26.934	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.809	-0.916	28.509	0.143	0.143	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.026	-0.021	31.960	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.024	-0.034	34.292	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.032	0.009	32.206	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.054	0.026	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.014	0.005	34.809	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.018	-0.024	29.983	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.020	-0.006	29.181	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.040	0.030	32.824	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.029	-0.012	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.009	-0.019	28.509	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.019	0.022	30.523	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.072	-0.024	31.648	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.066	-0.022	27.778	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.954	0.980	26.792	-0.222	-0.222	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.015	-0.005	23.580	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.005	-0.006	18.902	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.041	0.023	16.445	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.010	0.002	11.776	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.028	-0.024	8.944	0.224	0.224	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.039	0.040	12.588	-0.163	-0.163	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.036	-0.005	11.283	0.113	0.113	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.852	0.902	14.179	-0.489	-0.489	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.854	0.907	16.508	-0.241	-0.241	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.875	-0.933	16.437	0.324	0.324	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.026	-0.018	13.920	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.844	-0.918	11.941	0.686	0.686	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.015	-0.004	7.911	0.011	0.011	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.005	0.017	10.157	0.143	0.143	0.000	0.000	0.000	0.000
85	A	86	GLN	0	0.022	-0.002	7.840	0.849	0.849	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.023	-0.036	11.376	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.035	-0.016	13.359	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.024	0.043	11.069	0.194	0.194	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.029	-0.021	5.878	-0.275	-0.275	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.834	-0.917	11.132	0.435	0.435	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.872	0.952	13.680	-0.490	-0.490	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.781	0.871	15.894	-0.204	-0.204	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.019	0.021	16.387	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.114	-0.072	18.398	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.111	0.056	18.079	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.004	0.006	21.265	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.011	-0.004	23.120	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.003	-0.009	26.580	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.006	-0.005	25.679	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.013	-0.001	27.417	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.044	0.005	21.161	0.009	0.009	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.033	-0.019	23.699	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.017	0.016	27.187	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.794	0.882	22.445	-0.165	-0.165	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.918	-0.974	26.706	0.132	0.132	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.931	0.957	26.220	-0.140	-0.140	0.000	0.000	0.000	0.000
107	A	108	CYS	0	0.075	0.041	21.930	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.009	0.040	20.415	0.037	0.037	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.839	-0.919	19.689	0.242	0.242	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.027	0.027	18.793	0.017	0.017	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.038	-0.045	16.713	0.012	0.012	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.010	-0.004	10.472	0.029	0.029	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.004	0.011	14.351	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.017	-0.021	10.779	0.113	0.113	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.861	-0.957	14.391	0.317	0.317	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.010	-0.005	15.172	0.061	0.061	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.733	-0.853	18.011	0.292	0.292	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.002	-0.007	20.288	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.005	0.007	23.389	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.726	-0.848	25.704	0.183	0.183	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.048	-0.033	27.528	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.031	0.007	26.218	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.015	0.010	24.441	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.019	-0.020	19.597	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.021	-0.027	18.634	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.848	-0.939	18.283	0.101	0.101	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.003	0.005	14.954	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.005	-0.012	13.769	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.007	0.015	13.903	0.057	0.057	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.011	-0.006	11.709	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	132	GLN	0	0.021	0.013	8.819	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.022	0.011	9.056	0.204	0.204	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.000	0.010	9.488	0.111	0.111	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.000	0.016	5.511	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.007	-0.002	4.481	0.088	0.281	-0.001	-0.009	-0.184	0.000
136	A	137	THR	0	0.001	-0.020	5.768	0.131	0.131	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.014	0.004	5.219	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.002	0.007	2.082	1.256	-1.921	6.526	-1.162	-2.187	0.001
139	A	140	LEU	0	-0.020	-0.013	3.384	-0.056	-0.649	0.024	0.729	-0.160	0.000
140	A	141	ILE	0	-0.018	0.000	6.554	-0.223	-0.223	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.020	-0.004	4.675	-0.281	-0.195	-0.001	-0.002	-0.082	0.000
142	A	143	ARG	1	0.891	0.963	6.833	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.030	-0.029	8.231	-0.077	-0.077	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.070	0.042	11.215	0.055	0.055	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.010	-0.012	12.438	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.037	0.018	10.503	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.007	0.003	12.714	0.010	0.010	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.072	-0.032	13.909	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.067	-0.013	16.371	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	151	MET	0	0.019	0.011	13.863	0.057	0.057	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.028	-0.009	17.079	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.087	0.041	19.111	0.040	0.040	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.008	-0.035	21.520	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.022	-0.012	23.087	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.060	-0.022	23.694	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.015	0.024	22.282	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.029	-0.020	25.927	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.057	0.041	28.364	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.939	-0.977	30.595	0.105	0.105	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.848	0.930	27.481	-0.184	-0.184	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.850	0.924	26.195	-0.217	-0.217	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.011	-0.033	28.461	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.808	-0.870	23.304	0.259	0.259	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.054	-0.041	20.427	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.099	0.057	23.096	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.043	-0.040	25.091	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.031	0.002	25.181	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.036	-0.014	16.474	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.831	-0.924	20.822	0.083	0.083	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.040	-0.004	17.134	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.028	0.004	18.799	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.915	0.959	17.198	-0.108	-0.108	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.013	-0.014	11.585	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.957	0.963	14.189	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.026	0.003	15.135	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.039	-0.016	11.851	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.012	-0.007	10.322	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.085	-0.040	9.662	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.006	0.009	8.987	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)