FMO DATABASE

FMODB ID: 8211Y

Calculation Name: 3D5N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D5N

Chain ID: A

ChEMBL ID:

UniProt ID: Q97W15

Base Structure: X-ray

Registration Date: 2023-06-21

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1938980.156528
FMO2-HF: Nuclear repulsion	1868976.481071
FMO2-HF: Total energy	-70003.675457
FMO2-MP2: Total energy	-70207.232322

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.
-10.57	-4.905	7.871	-4.293	-9.244	-0.018

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 : -0.009 / q_NPA : 0.003

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	ILE	0	-0.010	-0.016	3.358	0.221	3.222	0.709	-1.154	-2.556	0.003
4	A	4	GLY	0	0.056	0.037	5.700	-0.701	-0.675	-0.001	-0.012	-0.013	0.000
5	A	5	VAL	0	-0.059	-0.023	9.426	0.300	0.300	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.005	0.000	11.992	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.013	-0.013	15.052	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.019	-0.015	18.002	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.031	0.002	20.674	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.040	0.000	24.073	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.063	-0.003	26.403	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.872	-0.875	25.172	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.052	0.020	29.037	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.872	0.930	31.182	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.849	0.916	25.577	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.053	0.007	28.284	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.057	-0.001	28.730	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.041	-0.042	29.330	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.759	-0.898	31.235	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.883	0.953	31.574	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.055	-0.024	26.198	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.018	0.014	29.270	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.016	0.011	31.865	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.901	0.949	31.260	0.031	0.031	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.026	0.014	28.410	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.898	-0.936	29.827	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.027	-0.037	31.414	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.054	-0.025	27.597	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.042	0.013	28.407	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.024	0.017	26.199	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.029	0.023	23.042	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.017	0.007	23.080	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.893	0.962	22.602	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.007	-0.042	20.060	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.029	0.018	18.166	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.932	0.981	17.477	0.037	0.037	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.061	-0.030	15.665	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.003	-0.010	12.792	0.025	0.025	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.036	-0.027	12.539	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.941	-0.967	9.746	-0.590	-0.590	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.012	0.024	7.332	-0.148	-0.148	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.820	-0.900	8.212	-1.228	-1.228	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.860	0.951	10.818	0.434	0.434	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.053	0.032	14.172	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.018	0.002	17.077	0.034	0.034	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.034	-0.007	18.956	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.034	0.020	22.167	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.058	0.011	25.854	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.886	0.967	28.732	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.043	0.063	30.922	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.029	-0.008	29.139	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.050	-0.029	30.931	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.849	-0.916	33.183	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.050	-0.009	27.804	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.055	0.015	26.739	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.009	0.006	28.106	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.027	-0.022	27.557	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.058	-0.040	23.078	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.030	-0.006	24.055	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.889	-0.928	21.836	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.059	-0.031	18.461	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.023	0.025	16.437	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.019	-0.020	20.006	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.013	0.001	19.741	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.005	-0.013	23.680	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.045	-0.004	25.089	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.031	-0.010	26.984	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.024	-0.002	28.287	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.043	0.015	27.831	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.040	-0.026	28.824	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.983	-0.978	29.457	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.019	-0.027	28.294	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.015	-0.025	22.235	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.095	-0.046	22.046	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.053	0.031	22.126	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.032	-0.060	22.455	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.052	-0.021	16.218	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.926	0.978	17.853	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.056	-0.005	19.089	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.022	-0.005	17.448	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.010	0.005	12.214	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.911	0.951	14.583	0.105	0.105	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.020	-0.012	13.685	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.043	0.045	10.470	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.942	0.984	10.724	0.226	0.226	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.949	-0.997	10.702	-0.568	-0.568	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.021	-0.030	7.079	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.873	-0.943	2.312	-7.173	-4.598	3.727	-2.419	-3.884	-0.026
89	A	89	ALA	0	-0.040	-0.036	4.366	-0.128	0.106	-0.001	-0.020	-0.213	0.000
90	A	90	VAL	0	0.009	0.017	6.279	-0.182	-0.182	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.004	-0.021	9.183	0.125	0.125	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.029	-0.015	10.749	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.001	0.003	14.359	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	-0.003	16.692	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.063	0.017	20.478	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.907	-0.944	22.748	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.015	0.008	21.301	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.037	-0.004	21.402	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.000	-0.027	23.239	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.003	0.041	16.855	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.005	-0.040	18.926	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.974	0.969	14.716	0.143	0.143	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.895	-0.950	14.200	0.087	0.087	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.765	-0.796	14.574	0.154	0.154	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.041	0.011	10.720	0.071	0.071	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.020	0.013	10.247	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.922	0.959	9.910	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.013	0.011	10.028	0.112	0.112	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.013	0.006	5.074	0.312	0.312	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.025	-0.008	6.119	0.596	0.596	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.089	-0.053	8.109	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.011	2.156	-1.558	-1.729	3.437	-0.688	-2.578	0.005
113	A	113	LYS	1	0.941	0.969	5.486	-0.726	-0.726	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.037	0.004	5.035	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.003	0.000	6.668	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.097	-0.025	8.087	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.946	0.986	8.171	-0.080	-0.080	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.007	0.003	9.950	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.012	0.017	8.818	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.076	-0.048	11.509	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.036	0.030	14.230	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.045	-0.045	16.414	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.001	-0.005	19.906	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.941	0.972	23.053	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.008	0.018	25.052	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.953	-0.971	24.701	0.091	0.091	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.960	0.964	19.726	-0.155	-0.155	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.000	-0.017	19.638	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.113	-0.035	17.284	0.039	0.039	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.035	0.003	14.045	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.045	0.002	13.495	0.048	0.048	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.023	0.007	5.925	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.004	0.000	10.143	0.031	0.031	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.039	-0.003	6.338	0.032	0.032	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.949	0.966	6.683	0.554	0.554	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.096	-0.049	8.492	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.001	-0.019	10.515	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.008	0.025	8.401	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.002	-0.009	13.209	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.844	-0.918	15.790	0.021	0.021	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.008	0.008	14.660	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.889	-0.961	17.202	-0.076	-0.076	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.785	0.884	19.391	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.070	-0.017	19.631	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.957	0.963	22.817	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.089	0.045	26.283	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.763	-0.837	26.553	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.080	-0.014	23.667	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.063	0.020	22.043	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.089	0.023	16.863	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.956	0.982	18.759	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.006	-0.003	20.593	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.011	0.001	16.767	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.023	0.020	14.585	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.097	-0.048	18.141	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.944	0.978	20.312	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.006	0.014	14.836	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.930	0.954	18.615	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.052	0.025	17.486	0.020	0.020	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.855	-0.916	17.943	0.135	0.135	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.925	-0.986	13.811	0.115	0.115	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.054	-0.002	12.824	0.051	0.051	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.025	0.020	13.652	0.044	0.044	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.003	-0.003	12.855	0.021	0.021	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.822	-0.905	16.642	0.143	0.143	0.000	0.000	0.000	0.000
166	A	167	CYS	0	-0.105	-0.038	16.390	0.020	0.020	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.022	-0.076	18.955	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.876	-0.954	21.895	0.064	0.064	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.013	0.007	22.620	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.024	0.003	18.245	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.040	-0.015	20.859	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.077	-0.022	24.009	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.823	-0.906	24.742	0.032	0.032	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.028	-0.041	26.579	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.893	-0.941	29.522	0.008	0.008	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.787	0.910	27.273	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.915	0.969	29.645	-0.034	-0.034	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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