FMO DATABASE

FMODB ID: 94492

Calculation Name: 5DSS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DSS

Chain ID: B

ChEMBL ID:

UniProt ID: A0A158

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	OptAll
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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1908430.511389
FMO2-HF: Nuclear repulsion	1837410.657846
FMO2-HF: Total energy	-71019.853543
FMO2-MP2: Total energy	-71226.218548

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(B:1:LYS)

Summations of interaction energy for fragment #1(B:1:LYS)

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.
-146.28	-144.296	21.136	-13.003	-10.114	-0.121

Interaction energy analysis for fragmet #1(B:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.871

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	B	3	ASP	-1	-0.906	-0.950	2.029	-32.235	-28.100	3.532	-3.784	-3.883	-0.006
4	B	4	ALA	0	-0.027	-0.009	3.463	0.162	0.016	0.016	0.639	-0.508	0.001
5	B	5	GLU	-1	-0.829	-0.915	5.608	-19.646	-19.596	-0.001	0.000	-0.048	0.000
6	B	6	PRO	0	-0.063	-0.038	8.995	-1.434	-1.434	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.008	0.010	11.612	0.305	0.305	0.000	0.000	0.000	0.000
8	B	8	ILE	0	0.006	0.010	14.005	1.203	1.203	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.756	-0.887	17.543	-13.965	-13.965	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.073	-0.043	19.223	-0.067	-0.067	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.871	-0.933	21.417	-11.629	-11.629	0.000	0.000	0.000	0.000
12	B	12	GLY	0	-0.070	-0.040	22.371	0.446	0.446	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.105	-0.067	20.809	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.003	0.003	16.467	-0.394	-0.394	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.013	0.001	16.747	0.894	0.894	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.008	-0.013	17.617	-0.626	-0.626	0.000	0.000	0.000	0.000
17	B	17	HIS	0	0.051	0.016	14.624	-0.064	-0.064	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.824	0.897	19.785	13.133	13.133	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.052	-0.035	22.471	0.740	0.740	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.849	0.926	23.004	10.105	10.105	0.000	0.000	0.000	0.000
21	B	21	TYR	0	0.042	0.024	21.555	0.110	0.110	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.021	0.013	24.049	0.355	0.355	0.000	0.000	0.000	0.000
23	B	23	ILE	0	-0.004	-0.004	19.504	-0.508	-0.508	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.029	0.026	22.802	0.433	0.433	0.000	0.000	0.000	0.000
25	B	25	PRO	0	-0.050	-0.010	23.087	-0.657	-0.657	0.000	0.000	0.000	0.000
26	B	26	SER	0	0.025	0.007	21.698	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	27	ASN	0	-0.025	-0.015	23.792	0.166	0.166	0.000	0.000	0.000	0.000
28	B	28	TRP	0	-0.021	-0.034	26.668	0.076	0.076	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.076	0.038	26.135	0.347	0.347	0.000	0.000	0.000	0.000
30	B	30	PRO	0	-0.003	0.034	26.059	-0.358	-0.358	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.021	-0.004	29.235	0.027	0.027	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.010	-0.008	28.433	-0.344	-0.344	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.032	0.020	28.229	0.419	0.419	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.052	0.040	27.343	-0.516	-0.516	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.049	-0.028	22.260	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.876	0.918	27.046	9.856	9.856	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.037	0.029	28.201	-0.103	-0.103	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.006	-0.009	30.653	0.250	0.250	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.917	0.964	33.408	7.752	7.752	0.000	0.000	0.000	0.000
40	B	40	THR	0	0.018	-0.022	31.472	-0.148	-0.148	0.000	0.000	0.000	0.000
41	B	41	ARG	1	0.777	0.859	34.185	9.130	9.130	0.000	0.000	0.000	0.000
42	B	42	ASN	0	-0.004	-0.008	36.422	0.265	0.265	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.026	0.013	37.651	-0.219	-0.219	0.000	0.000	0.000	0.000
44	B	44	ASN	0	-0.004	-0.003	36.708	0.084	0.084	0.000	0.000	0.000	0.000
45	B	45	CYS	0	-0.035	-0.023	35.384	-0.161	-0.161	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.016	-0.011	33.513	-0.242	-0.242	0.000	0.000	0.000	0.000
47	B	47	VAL	0	0.079	0.078	27.988	-0.159	-0.159	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.071	-0.025	27.813	-0.396	-0.396	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.022	0.025	24.207	0.370	0.370	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.046	-0.034	26.541	-0.117	-0.117	0.000	0.000	0.000	0.000
51	B	51	GLN	0	0.028	0.021	24.928	-0.171	-0.171	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.837	-0.908	27.606	-9.213	-9.213	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.094	-0.063	30.386	-0.285	-0.285	0.000	0.000	0.000	0.000
54	B	54	ASN	0	-0.007	-0.005	33.126	0.301	0.301	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.785	-0.901	32.228	-9.379	-9.379	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.047	0.001	33.279	-0.089	-0.089	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.018	-0.005	32.126	0.101	0.101	0.000	0.000	0.000	0.000
58	B	58	ASN	0	0.027	-0.002	28.725	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	59	GLY	0	-0.021	-0.013	28.270	-0.437	-0.437	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.028	-0.010	28.716	0.269	0.269	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.012	-0.001	26.906	-0.409	-0.409	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.006	0.001	21.871	0.183	0.183	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.846	0.926	22.101	11.871	11.871	0.000	0.000	0.000	0.000
64	B	64	PHE	0	0.091	0.043	15.870	-0.059	-0.059	0.000	0.000	0.000	0.000
65	B	65	ASN	0	0.015	0.018	18.207	0.133	0.133	0.000	0.000	0.000	0.000
66	B	66	ILE	0	0.108	0.057	13.314	-0.107	-0.107	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.756	0.853	16.514	14.572	14.572	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.835	-0.898	19.839	-12.999	-12.999	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.010	0.007	17.337	0.329	0.329	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.050	-0.026	21.137	0.103	0.103	0.000	0.000	0.000	0.000
71	B	71	PRO	0	0.043	0.025	16.610	0.407	0.407	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.930	0.945	18.568	14.802	14.802	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.029	-0.017	13.937	1.116	1.116	0.000	0.000	0.000	0.000
74	B	74	ILE	0	0.001	0.025	11.978	-0.656	-0.656	0.000	0.000	0.000	0.000
75	B	75	PHE	0	0.031	0.011	8.839	1.321	1.321	0.000	0.000	0.000	0.000
76	B	76	THR	0	0.017	0.000	6.368	-0.585	-0.585	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.875	-0.920	1.654	-131.779	-133.887	17.590	-9.858	-5.624	-0.116
78	B	78	THR	0	-0.029	-0.013	5.265	0.028	0.081	-0.001	0.000	-0.051	0.000
79	B	79	GLU	-1	-0.919	-0.943	8.235	-23.697	-23.697	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.034	-0.027	10.365	2.146	2.146	0.000	0.000	0.000	0.000
81	B	81	ASN	0	0.010	-0.008	13.847	-0.026	-0.026	0.000	0.000	0.000	0.000
82	B	82	ILE	0	0.006	0.014	17.018	0.261	0.261	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.763	-0.864	19.191	-12.246	-12.246	0.000	0.000	0.000	0.000
84	B	84	PHE	0	0.013	0.007	23.008	-0.091	-0.091	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.019	-0.033	25.941	0.023	0.023	0.000	0.000	0.000	0.000
86	B	86	GLU	-1	-0.954	-0.974	28.391	-8.911	-8.911	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.835	0.918	30.101	9.255	9.255	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.037	0.016	31.854	0.305	0.305	0.000	0.000	0.000	0.000
89	B	89	ASN	0	-0.002	-0.012	34.282	-0.131	-0.131	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.068	0.056	31.098	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	92	GLU	-1	-0.727	-0.853	30.529	-10.012	-10.012	0.000	0.000	0.000	0.000
92	B	93	ASN	0	-0.021	-0.014	26.340	-0.049	-0.049	0.000	0.000	0.000	0.000
93	B	94	ARG	1	0.857	0.912	26.579	11.656	11.656	0.000	0.000	0.000	0.000
94	B	95	ALA	0	0.005	0.001	22.446	-0.309	-0.309	0.000	0.000	0.000	0.000
95	B	96	TRP	0	-0.034	-0.020	19.322	0.110	0.110	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.012	0.017	20.217	-0.817	-0.817	0.000	0.000	0.000	0.000
97	B	98	LEU	0	0.002	-0.009	17.626	0.401	0.401	0.000	0.000	0.000	0.000
98	B	99	PHE	0	0.019	0.016	21.447	-0.130	-0.130	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.917	0.942	22.106	11.963	11.963	0.000	0.000	0.000	0.000
100	B	101	GLY	0	-0.037	-0.003	23.940	0.477	0.477	0.000	0.000	0.000	0.000
101	B	102	ASP	-1	-0.822	-0.910	25.314	-10.998	-10.998	0.000	0.000	0.000	0.000
102	B	103	ASP	-1	-0.822	-0.911	29.030	-9.252	-9.252	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.867	0.916	31.924	8.751	8.751	0.000	0.000	0.000	0.000
104	B	105	GLY	0	-0.016	-0.008	28.761	0.136	0.136	0.000	0.000	0.000	0.000
105	B	106	HIS	0	-0.021	-0.019	27.357	-0.322	-0.322	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.898	0.957	21.111	13.618	13.618	0.000	0.000	0.000	0.000
107	B	108	ALA	0	0.004	0.010	19.956	0.413	0.413	0.000	0.000	0.000	0.000
108	B	109	ARG	1	0.760	0.884	21.539	11.233	11.233	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.001	0.003	21.425	-0.023	-0.023	0.000	0.000	0.000	0.000
110	B	111	GLY	0	-0.017	-0.032	23.200	0.682	0.682	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.030	0.004	24.314	-0.519	-0.519	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.035	0.006	26.708	0.482	0.482	0.000	0.000	0.000	0.000
113	B	114	GLY	0	-0.066	-0.026	26.882	-0.506	-0.506	0.000	0.000	0.000	0.000
114	B	115	SER	0	0.008	-0.016	28.705	-0.072	-0.072	0.000	0.000	0.000	0.000
115	B	116	ASN	0	-0.021	-0.021	29.919	-0.358	-0.358	0.000	0.000	0.000	0.000
116	B	117	GLY	0	0.004	0.000	31.753	0.347	0.347	0.000	0.000	0.000	0.000
117	B	118	HIS	0	0.012	-0.012	33.667	-0.301	-0.301	0.000	0.000	0.000	0.000
118	B	119	PRO	0	0.010	0.023	31.731	0.001	0.001	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.035	0.006	29.817	-0.459	-0.459	0.000	0.000	0.000	0.000
120	B	121	GLY	0	-0.022	-0.008	29.162	0.344	0.344	0.000	0.000	0.000	0.000
121	B	122	GLU	-1	-0.822	-0.882	25.397	-12.138	-12.138	0.000	0.000	0.000	0.000
122	B	123	MET	0	-0.021	0.006	23.227	-0.332	-0.332	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.037	-0.029	18.412	0.069	0.069	0.000	0.000	0.000	0.000
124	B	125	ARG	1	0.823	0.899	18.774	13.605	13.605	0.000	0.000	0.000	0.000
125	B	126	GLY	0	0.060	0.006	14.990	-0.368	-0.368	0.000	0.000	0.000	0.000
126	B	127	GLY	0	-0.016	0.023	12.912	1.318	1.318	0.000	0.000	0.000	0.000
127	B	128	PHE	0	-0.068	-0.056	12.252	-0.747	-0.747	0.000	0.000	0.000	0.000
128	B	129	TYR	0	0.044	0.027	5.487	1.510	1.510	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.037	-0.036	9.164	2.893	2.893	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.744	-0.849	9.778	-23.453	-23.453	0.000	0.000	0.000	0.000
131	B	132	GLN	0	-0.142	-0.082	10.769	-1.114	-1.114	0.000	0.000	0.000	0.000
132	B	133	HIS	0	-0.019	0.006	6.921	0.480	0.480	0.000	0.000	0.000	0.000
133	B	134	GLY	0	0.003	0.004	11.427	1.422	1.422	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.002	-0.011	13.927	0.036	0.036	0.000	0.000	0.000	0.000
135	B	136	ARG	1	0.919	0.954	16.710	13.973	13.973	0.000	0.000	0.000	0.000
136	B	137	ASN	0	-0.004	-0.015	19.307	0.574	0.574	0.000	0.000	0.000	0.000
137	B	138	GLY	0	0.012	0.026	19.321	-0.144	-0.144	0.000	0.000	0.000	0.000
138	B	139	THR	0	0.005	-0.004	15.872	-0.455	-0.455	0.000	0.000	0.000	0.000
139	B	140	TYR	0	-0.050	-0.040	14.497	0.823	0.823	0.000	0.000	0.000	0.000
140	B	141	LYS	1	0.857	0.933	10.570	26.009	26.009	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.044	0.029	12.525	-1.235	-1.235	0.000	0.000	0.000	0.000
142	B	143	VAL	0	-0.026	-0.018	8.587	0.904	0.904	0.000	0.000	0.000	0.000
143	B	144	PHE	0	-0.005	-0.001	11.776	0.520	0.520	0.000	0.000	0.000	0.000
144	B	145	CYS	0	-0.011	0.007	7.719	0.138	0.138	0.000	0.000	0.000	0.000
145	B	146	ARG	1	0.897	0.943	11.277	20.084	20.084	0.000	0.000	0.000	0.000
146	B	147	ASP	-1	-0.833	-0.930	14.009	-18.725	-18.725	0.000	0.000	0.000	0.000
147	B	148	GLY	0	-0.010	0.003	15.605	-0.053	-0.053	0.000	0.000	0.000	0.000
148	B	149	SER	0	-0.038	-0.036	15.826	0.670	0.670	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.080	-0.051	12.961	1.386	1.386	0.000	0.000	0.000	0.000
150	B	151	THR	0	0.074	0.057	8.471	-2.546	-2.546	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.015	0.012	9.824	0.245	0.245	0.000	0.000	0.000	0.000
152	B	154	ASP	-1	-0.743	-0.860	11.597	-25.549	-25.549	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.038	-0.012	13.514	1.464	1.464	0.000	0.000	0.000	0.000
154	B	156	GLY	0	0.010	-0.004	16.748	-0.068	-0.068	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.720	0.812	19.755	13.373	13.373	0.000	0.000	0.000	0.000
156	B	158	TYR	0	0.045	0.030	23.557	0.117	0.117	0.000	0.000	0.000	0.000
157	B	159	GLY	0	0.049	0.008	26.633	0.047	0.047	0.000	0.000	0.000	0.000
158	B	160	ASN	0	-0.046	-0.029	30.163	0.033	0.033	0.000	0.000	0.000	0.000
159	B	161	ARG	1	0.941	0.971	33.106	8.626	8.626	0.000	0.000	0.000	0.000
160	B	162	GLU	-1	-0.798	-0.836	33.914	-8.987	-8.987	0.000	0.000	0.000	0.000
161	B	163	GLY	0	0.069	0.025	32.137	0.130	0.130	0.000	0.000	0.000	0.000
162	B	164	ARG	1	0.843	0.942	26.895	11.037	11.037	0.000	0.000	0.000	0.000
163	B	165	ARG	1	0.933	0.980	26.947	10.331	10.331	0.000	0.000	0.000	0.000
164	B	166	LEU	0	0.056	0.028	21.020	-0.069	-0.069	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.022	-0.003	21.319	0.491	0.491	0.000	0.000	0.000	0.000
166	B	168	LEU	0	-0.038	0.002	15.673	-0.180	-0.180	0.000	0.000	0.000	0.000
167	B	169	SER	0	-0.048	-0.042	17.069	1.104	1.104	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-0.867	-0.940	16.292	-15.229	-15.229	0.000	0.000	0.000	0.000
169	B	171	ALA	0	-0.030	-0.009	15.947	-0.447	-0.447	0.000	0.000	0.000	0.000
170	B	172	GLY	0	0.045	0.037	15.397	-1.066	-1.066	0.000	0.000	0.000	0.000
171	B	173	GLU	-1	-0.859	-0.893	16.304	-12.646	-12.646	0.000	0.000	0.000	0.000
172	B	174	LEU	0	-0.039	-0.029	17.439	-0.818	-0.818	0.000	0.000	0.000	0.000
173	B	175	GLY	0	0.059	0.026	17.821	-0.951	-0.951	0.000	0.000	0.000	0.000
174	B	176	VAL	0	-0.059	-0.038	17.211	0.777	0.777	0.000	0.000	0.000	0.000
175	B	177	GLY	0	0.038	0.043	19.275	-0.451	-0.451	0.000	0.000	0.000	0.000
176	B	178	PHE	0	-0.033	-0.015	15.855	0.503	0.503	0.000	0.000	0.000	0.000
177	B	179	GLU	-1	-0.748	-0.861	21.295	-10.978	-10.978	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.908	0.967	24.026	12.509	12.509	0.000	0.000	0.000	0.000
179	B	181	ALA	0	0.004	0.016	25.668	0.497	0.497	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.011	-0.016	28.222	0.352	0.352	0.000	0.000	0.000	0.000
181	B	183	GLY	0	-0.034	-0.026	29.034	-0.320	-0.320	0.000	0.000	0.000	0.000
182	B	184	GLY	0	0.071	0.043	30.962	0.040	0.040	0.000	0.000	0.000	0.000
183	B	185	ASN	0	-0.002	0.020	27.208	-0.624	-0.624	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:LYS)