FMO DATABASE

FMODB ID: 1N17Z

Calculation Name: 4RZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NAV1

Base Structure: X-ray

Registration Date: 2023-09-23

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	-2103451.125802
FMO2-HF: Nuclear repulsion	2028570.168897
FMO2-HF: Total energy	-74880.956905
FMO2-MP2: Total energy	-75096.178586

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:MET)

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

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.
-13.156	-9.077	15.085	-5.782	-13.377	-0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.020

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	ASN	0	0.013	0.019	1.922	-3.797	-1.412	5.065	-2.634	-4.814	-0.008
4	A	4	ARG	1	0.948	0.968	1.846	-10.384	-10.157	9.251	-2.858	-6.619	-0.006
5	A	5	THR	0	0.025	-0.006	3.466	0.202	0.259	0.060	0.178	-0.294	0.000
6	A	6	VAL	0	0.012	0.034	6.938	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.944	0.952	9.585	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.941	-0.964	11.393	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.015	0.031	11.388	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.022	-0.009	13.465	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.083	-0.044	13.743	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.046	0.019	14.579	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.008	-0.005	15.766	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.005	0.005	17.463	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.013	-0.005	12.071	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.039	0.041	6.224	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.141	0.070	10.343	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.029	-0.001	4.935	0.309	0.309	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.144	-0.083	5.321	0.064	0.064	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.043	0.038	9.560	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.029	0.033	10.297	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.878	-0.941	9.946	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.985	0.990	5.579	0.534	0.534	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.027	-0.027	7.040	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.072	0.031	9.419	0.047	0.047	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.921	0.966	4.707	0.373	0.487	-0.001	-0.002	-0.110	0.000
27	A	27	THR	0	-0.070	-0.031	5.657	0.117	0.117	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.952	0.981	6.505	0.156	0.156	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.028	0.015	9.055	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.054	-0.041	3.008	-0.433	0.863	0.710	-0.466	-1.540	-0.006
31	A	31	GLU	-1	-0.954	-0.963	7.588	0.051	0.051	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.043	-0.034	10.297	-0.130	-0.130	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.864	0.916	12.987	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.091	0.038	14.984	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.010	-0.008	7.033	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.878	0.930	10.867	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.852	-0.935	12.705	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.853	-0.896	15.903	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.038	-0.012	12.407	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.034	-0.007	11.342	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.015	-0.019	11.167	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.041	-0.011	12.740	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.055	0.040	13.430	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.035	0.004	16.039	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.876	-0.952	17.899	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.014	0.003	18.356	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.055	-0.023	16.546	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.038	0.011	19.127	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.862	-0.929	22.050	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.834	0.897	18.206	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.024	-0.026	21.264	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.043	-0.016	22.450	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.961	-0.957	23.625	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.085	-0.031	20.208	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.907	0.939	24.237	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.084	-0.055	22.646	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.040	0.038	23.471	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.058	0.010	21.907	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.054	0.039	18.193	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.071	-0.045	14.742	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.023	0.008	17.872	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.030	0.019	19.802	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.010	0.002	20.562	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.013	-0.004	17.530	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.065	-0.033	13.720	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.960	0.978	15.046	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.031	0.020	12.866	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.008	-0.007	15.708	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.035	0.005	16.925	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.053	0.040	17.369	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.012	0.027	14.027	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.070	-0.032	12.877	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.037	0.015	12.980	0.033	0.033	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.038	0.022	15.149	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.052	-0.027	7.613	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.864	0.933	8.933	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.023	0.016	11.644	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.016	-0.001	11.400	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.095	-0.045	5.673	0.139	0.139	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.015	-0.034	9.542	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.029	0.012	12.098	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.007	0.007	14.864	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.835	-0.910	18.001	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.845	0.902	21.240	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.908	-0.966	23.477	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.139	0.089	20.785	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.053	-0.022	19.539	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.051	-0.034	23.579	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.893	-0.948	26.466	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.034	-0.039	20.722	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.051	-0.020	25.575	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.910	0.945	28.385	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.045	0.047	28.710	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.926	-0.969	31.229	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.929	-0.943	32.008	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.063	-0.046	28.659	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.932	0.967	29.439	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.031	0.016	25.271	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.057	0.048	24.701	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.900	0.949	25.182	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.059	-0.025	25.706	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.003	0.002	18.574	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.034	0.010	21.569	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.010	0.003	23.282	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.044	0.011	18.900	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.044	0.007	15.201	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.026	0.016	19.855	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.841	0.915	22.569	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.069	-0.034	16.292	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.055	-0.048	16.605	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.027	0.030	19.307	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.002	-0.005	22.920	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.047	0.008	25.481	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.042	0.024	28.042	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.849	-0.932	26.581	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.052	-0.012	25.551	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.033	-0.005	27.892	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.966	0.994	31.324	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.074	-0.059	28.133	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.007	0.005	26.346	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.741	-0.839	30.503	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.051	-0.016	33.198	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.014	-0.018	30.015	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.000	-0.013	34.022	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.061	-0.024	36.398	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.791	-0.861	34.169	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.044	0.015	36.156	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.766	0.865	33.513	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.991	0.999	35.064	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.046	-0.027	28.790	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.915	0.964	28.916	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.043	0.016	26.618	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.063	-0.034	23.114	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.045	0.028	24.156	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.933	0.972	19.365	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.008	-0.029	23.018	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.049	-0.028	24.512	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.897	-0.934	25.375	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.068	-0.046	25.949	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.867	-0.923	29.681	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.084	-0.064	31.055	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.025	0.040	29.353	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.032	0.007	33.344	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.069	-0.041	31.303	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.834	-0.929	31.858	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.815	-0.909	32.964	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.020	-0.013	23.560	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.030	-0.026	28.431	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.828	-0.909	30.030	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.944	-0.968	27.331	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.086	-0.044	23.870	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.037	-0.017	26.603	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.070	-0.023	29.251	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.022	-0.002	26.787	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.957	-0.981	24.294	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.891	0.939	19.808	0.015	0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.112	0.066	21.225	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.042	-0.011	19.295	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.897	-0.958	17.382	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.030	-0.011	15.192	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.030	-0.020	17.141	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.003	0.011	18.255	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.004	0.009	18.290	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.943	0.962	20.724	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.026	0.036	24.074	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.010	0.006	26.773	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.983	0.987	29.991	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.816	0.858	33.166	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.053	0.021	35.224	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.003	0.006	34.481	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.023	-0.018	31.441	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.885	-0.932	35.712	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.944	-0.977	39.209	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.074	-0.020	36.601	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.939	-0.970	38.265	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.091	-0.051	33.143	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.072	-0.045	33.723	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.913	-0.946	37.515	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.014	0.009	40.428	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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