FMO DATABASE

FMODB ID: K22L3

Calculation Name: 5T58-N-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T58

Chain ID: N

ChEMBL ID:

UniProt ID: Q6CLK3

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1364276.648601
FMO2-HF: Nuclear repulsion	1284554.914133
FMO2-HF: Total energy	-79721.734469
FMO2-MP2: Total energy	-79955.860561

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(N:5:VAL)

Summations of interaction energy for fragment #1(N:5:VAL)

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.
-1.751	1.388	0.083	-1.624	-1.598	0

Interaction energy analysis for fragmet #1(N:5:VAL)

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 : -0.008

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].
3	N	7	LYS	1	0.817	0.883	3.262	-0.777	2.312	0.084	-1.619	-1.554
4	N	8	LEU	0	0.029	0.018	4.962	0.310	0.360	-0.001	-0.005	-0.044
5	N	9	ASP	-1	-0.797	-0.872	8.757	-0.994	-0.994	0.000	0.000	0.000
6	N	10	ILE	0	0.062	0.031	10.879	0.063	0.063	0.000	0.000	0.000
7	N	11	THR	0	0.001	0.000	14.115	0.039	0.039	0.000	0.000	0.000
8	N	12	GLN	0	0.116	0.040	17.571	-0.007	-0.007	0.000	0.000	0.000
9	N	13	LYS	1	0.959	0.976	19.966	0.228	0.228	0.000	0.000	0.000
10	N	14	GLN	0	0.030	0.011	16.544	-0.013	-0.013	0.000	0.000	0.000
11	N	15	LEU	0	0.035	0.030	16.944	0.009	0.009	0.000	0.000	0.000
12	N	16	ARG	1	0.819	0.892	19.123	0.211	0.211	0.000	0.000	0.000
13	N	17	PHE	0	-0.072	-0.022	22.593	0.023	0.023	0.000	0.000	0.000
14	N	18	LEU	0	0.016	0.005	18.237	0.010	0.010	0.000	0.000	0.000
15	N	19	HIS	0	0.052	0.027	22.124	0.031	0.031	0.000	0.000	0.000
16	N	20	LYS	1	0.799	0.867	23.390	0.187	0.187	0.000	0.000	0.000
17	N	21	GLN	0	0.040	0.029	24.270	-0.010	-0.010	0.000	0.000	0.000
18	N	22	PHE	0	-0.036	-0.020	20.054	0.002	0.002	0.000	0.000	0.000
19	N	23	LYS	1	0.878	0.920	25.999	0.158	0.158	0.000	0.000	0.000
20	N	24	GLU	-1	-0.927	-0.948	28.778	-0.163	-0.163	0.000	0.000	0.000
21	N	25	ILE	0	0.012	0.010	27.036	0.009	0.009	0.000	0.000	0.000
22	N	26	ILE	0	-0.041	-0.030	26.639	0.011	0.011	0.000	0.000	0.000
23	N	27	ASP	-1	-0.874	-0.939	30.950	-0.113	-0.113	0.000	0.000	0.000
24	N	28	GLU	-1	-0.945	-0.977	33.506	-0.134	-0.134	0.000	0.000	0.000
25	N	29	LYS	1	0.909	0.957	33.134	0.124	0.124	0.000	0.000	0.000
26	N	30	VAL	0	-0.017	-0.009	33.814	0.008	0.008	0.000	0.000	0.000
27	N	31	ARG	1	0.835	0.909	36.468	0.108	0.108	0.000	0.000	0.000
28	N	32	THR	0	-0.102	-0.056	37.884	0.003	0.003	0.000	0.000	0.000
29	N	33	ALA	0	-0.119	-0.059	38.484	0.005	0.005	0.000	0.000	0.000
30	N	34	LEU	0	0.011	0.006	39.174	0.004	0.004	0.000	0.000	0.000
31	N	35	PRO	0	-0.034	-0.017	42.209	-0.003	-0.003	0.000	0.000	0.000
32	N	36	GLU	-1	-0.785	-0.882	41.927	-0.089	-0.089	0.000	0.000	0.000
33	N	37	SER	0	-0.094	-0.041	43.634	-0.001	-0.001	0.000	0.000	0.000
34	N	38	SER	0	0.012	0.009	41.853	-0.003	-0.003	0.000	0.000	0.000
35	N	39	GLU	-1	-0.950	-0.961	42.060	-0.063	-0.063	0.000	0.000	0.000
36	N	40	ASP	-1	-0.818	-0.887	42.484	-0.057	-0.057	0.000	0.000	0.000
37	N	41	ASP	-1	-0.950	-0.959	42.514	-0.043	-0.043	0.000	0.000	0.000
38	N	42	GLN	0	-0.076	-0.046	40.346	-0.002	-0.002	0.000	0.000	0.000
39	N	43	VAL	0	-0.028	-0.018	39.686	-0.002	-0.002	0.000	0.000	0.000
40	N	44	SER	0	0.011	-0.003	38.803	-0.001	-0.001	0.000	0.000	0.000
41	N	45	GLN	0	-0.009	-0.044	37.163	-0.004	-0.004	0.000	0.000	0.000
42	N	46	GLU	-1	-0.873	-0.925	33.857	-0.077	-0.077	0.000	0.000	0.000
43	N	47	ILE	0	0.024	0.018	33.149	-0.005	-0.005	0.000	0.000	0.000
44	N	48	GLN	0	0.007	0.000	32.199	-0.006	-0.006	0.000	0.000	0.000
45	N	49	LEU	0	0.007	0.006	31.198	-0.009	-0.009	0.000	0.000	0.000
46	N	50	GLN	0	-0.069	-0.047	29.267	-0.012	-0.012	0.000	0.000	0.000
47	N	51	LEU	0	-0.021	-0.020	27.846	-0.011	-0.011	0.000	0.000	0.000
48	N	52	ASP	-1	-0.845	-0.899	26.462	-0.151	-0.151	0.000	0.000	0.000
49	N	53	GLN	0	-0.004	-0.036	25.182	-0.010	-0.010	0.000	0.000	0.000
50	N	54	PHE	0	0.018	0.032	22.851	-0.013	-0.013	0.000	0.000	0.000
51	N	55	LEU	0	-0.013	-0.015	22.012	-0.025	-0.025	0.000	0.000	0.000
52	N	56	MET	0	-0.094	-0.030	20.582	-0.023	-0.023	0.000	0.000	0.000
53	N	57	ASP	-1	-0.863	-0.920	19.234	-0.160	-0.160	0.000	0.000	0.000
54	N	58	VAL	0	-0.045	-0.024	17.497	-0.036	-0.036	0.000	0.000	0.000
55	N	59	LEU	0	-0.033	-0.030	16.054	-0.058	-0.058	0.000	0.000	0.000
56	N	60	GLU	-1	-0.898	-0.934	14.990	-0.238	-0.238	0.000	0.000	0.000
57	N	61	MET	0	0.024	0.008	13.446	-0.029	-0.029	0.000	0.000	0.000
58	N	62	ALA	0	-0.022	-0.003	11.615	-0.088	-0.088	0.000	0.000	0.000
59	N	63	GLY	0	-0.091	-0.046	10.421	-0.162	-0.162	0.000	0.000	0.000
60	N	64	GLU	-1	-0.980	-0.976	9.110	-0.298	-0.298	0.000	0.000	0.000
61	N	65	SER	0	-0.059	-0.041	4.815	0.124	0.124	0.000	0.000	0.000
62	N	66	MET	0	-0.073	-0.029	6.545	-0.281	-0.281	0.000	0.000	0.000
63	N	67	ASN	0	-0.087	-0.043	7.731	0.238	0.238	0.000	0.000	0.000
64	N	68	VAL	0	0.006	-0.007	9.530	-0.006	-0.006	0.000	0.000	0.000
65	N	69	VAL	0	-0.064	-0.035	11.920	0.002	0.002	0.000	0.000	0.000
66	N	70	ASP	-1	-0.935	-0.964	14.282	-0.246	-0.246	0.000	0.000	0.000
67	N	71	ALA	0	0.037	0.023	16.965	0.041	0.041	0.000	0.000	0.000
68	N	72	GLY	0	0.013	-0.002	14.577	-0.035	-0.035	0.000	0.000	0.000
69	N	73	LYS	1	0.913	0.950	6.006	0.743	0.743	0.000	0.000	0.000
70	N	74	GLY	0	0.058	0.032	10.903	-0.016	-0.016	0.000	0.000	0.000
71	N	75	THR	0	-0.033	-0.021	12.333	0.051	0.051	0.000	0.000	0.000
72	N	76	THR	0	-0.009	-0.017	15.604	-0.017	-0.017	0.000	0.000	0.000
73	N	77	VAL	0	0.049	0.034	14.822	0.014	0.014	0.000	0.000	0.000
74	N	78	LYS	1	0.926	0.932	16.019	0.212	0.212	0.000	0.000	0.000
75	N	79	SER	0	-0.006	-0.003	19.995	0.014	0.014	0.000	0.000	0.000
76	N	80	VAL	0	-0.023	-0.010	20.265	0.012	0.012	0.000	0.000	0.000
77	N	81	ILE	0	-0.008	0.003	19.936	0.006	0.006	0.000	0.000	0.000
78	N	82	GLN	0	0.034	0.008	22.851	0.018	0.018	0.000	0.000	0.000
79	N	83	GLU	-1	-0.849	-0.901	25.330	-0.155	-0.155	0.000	0.000	0.000
80	N	84	VAL	0	-0.021	-0.014	25.130	0.007	0.007	0.000	0.000	0.000
81	N	85	GLN	0	0.029	0.018	26.936	0.002	0.002	0.000	0.000	0.000
82	N	86	LYS	1	0.769	0.871	28.642	0.095	0.095	0.000	0.000	0.000
83	N	87	GLU	-1	-0.854	-0.900	29.892	-0.147	-0.147	0.000	0.000	0.000
84	N	88	TYR	0	-0.035	-0.002	28.109	0.002	0.002	0.000	0.000	0.000
85	N	89	THR	0	0.022	-0.014	33.682	0.007	0.007	0.000	0.000	0.000
86	N	90	GLU	-1	-0.859	-0.912	33.187	-0.080	-0.080	0.000	0.000	0.000
87	N	91	PRO	0	-0.003	0.006	36.340	0.000	0.000	0.000	0.000	0.000
88	N	92	PHE	0	0.007	-0.018	34.508	0.004	0.004	0.000	0.000	0.000
89	N	93	ASP	-1	-0.809	-0.911	40.308	-0.042	-0.042	0.000	0.000	0.000
90	N	94	VAL	0	-0.003	-0.007	43.813	0.003	0.003	0.000	0.000	0.000
91	N	95	GLU	-1	-0.885	-0.918	45.790	-0.035	-0.035	0.000	0.000	0.000
92	N	96	LEU	0	0.058	0.020	46.154	0.003	0.003	0.000	0.000	0.000
93	N	97	ASN	0	0.020	0.013	42.655	0.004	0.004	0.000	0.000	0.000
94	N	98	GLU	-1	-0.805	-0.878	45.909	-0.022	-0.022	0.000	0.000	0.000
95	N	99	LYS	1	0.806	0.897	49.202	0.037	0.037	0.000	0.000	0.000
96	N	100	VAL	0	0.015	0.014	45.285	0.002	0.002	0.000	0.000	0.000
97	N	101	ARG	1	0.893	0.931	46.720	0.024	0.024	0.000	0.000	0.000
98	N	102	LYS	1	0.821	0.895	49.485	0.025	0.025	0.000	0.000	0.000
99	N	103	LEU	0	0.052	0.016	51.954	0.001	0.001	0.000	0.000	0.000
100	N	104	TYR	0	-0.093	-0.035	48.115	0.001	0.001	0.000	0.000	0.000
101	N	105	GLN	0	-0.040	-0.033	51.183	0.001	0.001	0.000	0.000	0.000
102	N	106	GLU	-1	-0.927	-0.956	53.463	-0.016	-0.016	0.000	0.000	0.000
103	N	107	TRP	0	-0.023	-0.005	50.695	0.001	0.001	0.000	0.000	0.000
104	N	108	GLU	-1	-0.861	-0.904	50.681	-0.008	-0.008	0.000	0.000	0.000
105	N	109	ASP	-1	-0.875	-0.939	55.013	-0.009	-0.009	0.000	0.000	0.000
106	N	110	GLU	-1	-0.819	-0.908	58.452	-0.009	-0.009	0.000	0.000	0.000
107	N	111	THR	0	-0.039	-0.024	56.027	0.001	0.001	0.000	0.000	0.000
108	N	112	VAL	0	0.000	-0.005	57.589	0.001	0.001	0.000	0.000	0.000
109	N	113	LYS	1	0.799	0.889	60.075	0.010	0.010	0.000	0.000	0.000
110	N	114	VAL	0	0.052	0.012	61.155	0.001	0.001	0.000	0.000	0.000
111	N	115	SER	0	-0.100	-0.041	60.382	0.001	0.001	0.000	0.000	0.000
112	N	116	LYS	1	0.832	0.891	62.917	0.004	0.004	0.000	0.000	0.000
113	N	117	LEU	0	0.023	0.014	65.582	0.000	0.000	0.000	0.000	0.000
114	N	118	ARG	1	0.943	0.966	63.097	0.005	0.005	0.000	0.000	0.000
115	N	119	ARG	1	0.925	0.973	61.490	0.001	0.001	0.000	0.000	0.000
116	N	120	GLU	-1	-0.847	-0.906	68.413	-0.002	-0.002	0.000	0.000	0.000
117	N	121	ALA	0	0.016	0.013	70.573	0.000	0.000	0.000	0.000	0.000
118	N	122	PRO	0	-0.001	-0.003	70.941	0.000	0.000	0.000	0.000	0.000
119	N	123	GLN	0	0.040	0.006	70.164	0.000	0.000	0.000	0.000	0.000
120	N	124	VAL	0	0.005	0.007	74.092	0.000	0.000	0.000	0.000	0.000
121	N	125	ALA	0	0.015	0.025	76.386	0.000	0.000	0.000	0.000	0.000
122	N	126	VAL	0	-0.002	-0.007	76.733	0.000	0.000	0.000	0.000	0.000
123	N	127	SER	0	-0.072	-0.019	78.034	0.000	0.000	0.000	0.000	0.000
124	N	128	GLU	-1	-0.781	-0.893	79.941	0.000	0.000	0.000	0.000	0.000
125	N	129	TYR	0	0.005	0.007	82.013	0.000	0.000	0.000	0.000	0.000
126	N	130	THR	0	-0.040	-0.042	81.682	0.000	0.000	0.000	0.000	0.000
127	N	131	LYS	1	0.771	0.880	82.018	0.000	0.000	0.000	0.000	0.000
128	N	132	GLN	0	-0.026	-0.005	85.700	0.000	0.000	0.000	0.000	0.000
129	N	133	GLU	-1	-0.915	-0.962	87.260	-0.001	-0.001	0.000	0.000	0.000
130	N	134	ASN	0	-0.063	-0.018	86.886	0.000	0.000	0.000	0.000	0.000
131	N	135	GLN	0	-0.016	-0.025	89.872	0.000	0.000	0.000	0.000	0.000
132	N	136	LEU	0	0.027	0.021	92.169	0.000	0.000	0.000	0.000	0.000
133	N	137	LEU	0	-0.040	-0.020	91.281	0.000	0.000	0.000	0.000	0.000
134	N	138	GLU	-1	-0.871	-0.912	95.021	0.001	0.001	0.000	0.000	0.000
135	N	139	GLU	-1	-0.937	-0.964	97.471	0.001	0.001	0.000	0.000	0.000
136	N	140	ILE	0	-0.059	-0.042	95.977	0.000	0.000	0.000	0.000	0.000
137	N	141	ASP	-1	-0.849	-0.942	94.937	0.003	0.003	0.000	0.000	0.000
138	N	142	SER	0	-0.026	-0.017	98.430	0.000	0.000	0.000	0.000	0.000
139	N	143	LEU	0	-0.063	-0.044	101.568	0.000	0.000	0.000	0.000	0.000
140	N	144	ILE	0	-0.029	-0.008	97.879	0.000	0.000	0.000	0.000	0.000
141	N	145	ALA	0	0.013	0.018	100.865	0.000	0.000	0.000	0.000	0.000
142	N	146	LYS	1	0.866	0.924	102.468	-0.002	-0.002	0.000	0.000	0.000
143	N	147	MET	0	-0.113	-0.050	103.963	0.000	0.000	0.000	0.000	0.000
144	N	148	ASP	-1	-0.903	-0.921	103.842	0.004	0.004	0.000	0.000	0.000
145	N	149	SER	0	-0.078	-0.050	107.079	0.000	0.000	0.000	0.000	0.000
146	N	150	SER	0	-0.026	-0.011	110.663	0.000	0.000	0.000	0.000	0.000
147	N	167	LYS	1	0.903	0.912	143.084	-0.001	-0.001	0.000	0.000	0.000
148	N	168	THR	0	0.054	0.016	140.372	0.000	0.000	0.000	0.000	0.000
149	N	169	GLN	0	0.033	0.015	140.995	0.000	0.000	0.000	0.000	0.000
150	N	170	GLU	-1	-0.811	-0.861	144.931	0.002	0.002	0.000	0.000	0.000
151	N	171	TYR	0	0.044	0.011	145.609	0.000	0.000	0.000	0.000	0.000
152	N	172	TRP	0	0.004	0.011	138.879	0.000	0.000	0.000	0.000	0.000
153	N	173	ASN	0	-0.006	-0.027	146.362	0.000	0.000	0.000	0.000	0.000
154	N	174	GLN	0	-0.016	0.013	149.554	0.000	0.000	0.000	0.000	0.000
155	N	175	VAL	0	0.032	0.008	146.706	0.000	0.000	0.000	0.000	0.000
156	N	176	ALA	0	-0.011	0.005	148.991	0.000	0.000	0.000	0.000	0.000
157	N	177	ASN	0	-0.007	-0.018	150.676	0.000	0.000	0.000	0.000	0.000
158	N	178	GLN	0	0.019	0.026	151.938	0.000	0.000	0.000	0.000	0.000
159	N	179	TYR	0	0.016	0.014	151.233	0.000	0.000	0.000	0.000	0.000
160	N	180	GLY	0	0.033	0.009	153.373	0.000	0.000	0.000	0.000	0.000
161	N	181	SER	0	-0.003	-0.011	155.986	0.000	0.000	0.000	0.000	0.000
162	N	182	ILE	0	-0.010	-0.002	154.152	0.000	0.000	0.000	0.000	0.000
163	N	183	LEU	0	-0.017	-0.004	154.360	0.000	0.000	0.000	0.000	0.000
164	N	184	THR	0	-0.015	-0.012	158.386	0.000	0.000	0.000	0.000	0.000
165	N	185	SER	0	-0.021	-0.020	161.021	0.000	0.000	0.000	0.000	0.000
166	N	186	LEU	0	-0.028	0.004	158.468	0.000	0.000	0.000	0.000	0.000
167	N	187	LYS	1	0.898	0.931	161.904	-0.002	-0.002	0.000	0.000	0.000
168	N	188	GLU	-1	-0.840	-0.911	164.217	0.002	0.002	0.000	0.000	0.000
169	N	189	ILE	0	-0.009	-0.013	164.007	0.000	0.000	0.000	0.000	0.000
170	N	190	ASN	0	-0.053	-0.036	163.262	0.000	0.000	0.000	0.000	0.000
171	N	191	ASP	-1	-0.822	-0.907	166.883	0.002	0.002	0.000	0.000	0.000
172	N	192	LYS	1	0.781	0.886	169.748	-0.002	-0.002	0.000	0.000	0.000
173	N	193	ILE	0	0.020	0.025	168.047	0.000	0.000	0.000	0.000	0.000
174	N	194	PRO	0	0.002	0.005	170.732	0.000	0.000	0.000	0.000	0.000
175	N	195	THR	0	0.037	0.011	173.669	0.000	0.000	0.000	0.000	0.000
176	N	196	HIS	0	-0.003	-0.007	174.228	0.000	0.000	0.000	0.000	0.000
177	N	197	GLU	-1	-0.791	-0.885	173.856	0.002	0.002	0.000	0.000	0.000
178	N	198	SER	0	-0.073	-0.031	176.586	0.000	0.000	0.000	0.000	0.000
179	N	199	LYS	1	0.914	0.936	179.480	-0.002	-0.002	0.000	0.000	0.000
180	N	200	GLN	0	0.054	0.020	175.554	0.000	0.000	0.000	0.000	0.000
181	N	201	LYS	1	0.935	0.988	180.392	-0.002	-0.002	0.000	0.000	0.000
182	N	202	ARG	1	0.886	0.937	182.418	-0.002	-0.002	0.000	0.000	0.000
183	N	203	LEU	0	0.052	0.030	181.187	0.000	0.000	0.000	0.000	0.000
184	N	204	ARG	1	0.973	0.987	178.673	-0.002	-0.002	0.000	0.000	0.000
185	N	205	LEU	0	-0.029	-0.016	185.118	0.000	0.000	0.000	0.000	0.000
186	N	206	LEU	0	-0.008	-0.014	187.985	0.000	0.000	0.000	0.000	0.000
187	N	207	LEU	0	-0.007	-0.005	185.261	0.000	0.000	0.000	0.000	0.000
188	N	208	ASP	-1	-0.931	-0.960	188.993	0.002	0.002	0.000	0.000	0.000
189	N	209	LEU	0	-0.062	-0.036	190.688	0.000	0.000	0.000	0.000	0.000
190	N	210	ILE	0	-0.041	-0.022	192.078	0.000	0.000	0.000	0.000	0.000
191	N	211	GLU	-1	-0.894	-0.936	192.292	0.001	0.001	0.000	0.000	0.000
192	N	212	LYS	1	0.882	0.949	195.181	-0.001	-0.001	0.000	0.000	0.000
193	N	213	GLU	-1	-0.907	-0.953	197.261	0.001	0.001	0.000	0.000	0.000
194	N	214	VAL	0	-0.133	-0.050	195.876	0.000	0.000	0.000	0.000	0.000
195	N	215	ALA	0	0.066	0.040	198.338	0.000	0.000	0.000	0.000	0.000
196	N	216	THR	0	-0.089	-0.050	201.947	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:5:VAL)