FMO DATABASE

FMODB ID: 74G2K

Calculation Name: 5DSS-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5DSS

Chain ID: B

ChEMBL ID:

UniProt ID: A0A158

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1905573.069757
FMO2-HF: Nuclear repulsion	1834554.19428
FMO2-HF: Total energy	-71018.875477
FMO2-MP2: Total energy	-71225.158349

3D Structure Molmil

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.
-176.243	-169.253	3.775	-4.565	-6.201	-0.042

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 : 2 / q_Mulliken : 1.775 / q_NPA : 1.860

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	-0.881	-0.931	2.222	-101.910	-95.517	3.757	-4.513	-5.637	-0.040
4	B	4	ALA	0	0.000	0.005	3.202	10.210	10.747	0.019	-0.050	-0.506	-0.002
5	B	5	GLU	-1	-0.822	-0.904	5.210	-42.582	-42.522	-0.001	-0.002	-0.058	0.000
6	B	6	PRO	0	-0.059	-0.032	8.716	-1.231	-1.231	0.000	0.000	0.000	0.000
7	B	7	VAL	0	0.007	0.017	11.873	0.595	0.595	0.000	0.000	0.000	0.000
8	B	8	ILE	0	-0.010	0.002	13.959	1.745	1.745	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.801	-0.916	17.196	-26.825	-26.825	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.048	-0.026	19.318	-0.110	-0.110	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.900	-0.949	21.602	-22.489	-22.489	0.000	0.000	0.000	0.000
12	B	12	GLY	0	-0.067	-0.031	21.774	0.738	0.738	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.046	-0.030	20.654	-1.130	-1.130	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.023	-0.008	16.069	-0.735	-0.735	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.007	0.005	17.107	1.807	1.807	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.011	-0.014	17.504	-1.343	-1.343	0.000	0.000	0.000	0.000
17	B	17	HIS	0	0.037	0.013	16.461	-0.134	-0.134	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.819	0.900	20.985	23.495	23.495	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.015	-0.012	23.657	1.394	1.394	0.000	0.000	0.000	0.000
20	B	20	LYS	1	0.874	0.938	24.735	19.238	19.238	0.000	0.000	0.000	0.000
21	B	21	TYR	0	0.066	0.035	22.067	0.230	0.230	0.000	0.000	0.000	0.000
22	B	22	TYR	0	0.031	0.023	25.858	0.685	0.685	0.000	0.000	0.000	0.000
23	B	23	ILE	0	-0.014	-0.006	21.624	-0.767	-0.767	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.035	0.022	24.854	1.025	1.025	0.000	0.000	0.000	0.000
25	B	25	PRO	0	-0.060	-0.011	24.489	-1.109	-1.109	0.000	0.000	0.000	0.000
26	B	26	SER	0	0.014	-0.006	22.386	0.294	0.294	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.007	0.001	24.483	0.808	0.808	0.000	0.000	0.000	0.000
28	B	28	TRP	0	0.022	0.000	26.923	0.179	0.179	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.071	0.034	26.901	0.486	0.486	0.000	0.000	0.000	0.000
30	B	30	PRO	0	-0.023	0.030	27.473	-0.333	-0.333	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.049	0.008	30.431	0.058	0.058	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.016	-0.006	29.879	-0.399	-0.399	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.046	0.024	29.743	0.685	0.685	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.071	0.047	29.041	-0.858	-0.858	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.040	-0.028	24.551	0.055	0.055	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.939	0.971	29.297	18.557	18.557	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.040	0.033	31.120	-0.371	-0.371	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.011	-0.001	33.316	0.400	0.400	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.924	0.957	35.401	14.517	14.517	0.000	0.000	0.000	0.000
40	B	40	THR	0	0.017	-0.021	33.649	-0.117	-0.117	0.000	0.000	0.000	0.000
41	B	41	ARG	1	0.742	0.856	35.904	16.729	16.729	0.000	0.000	0.000	0.000
42	B	42	ASN	0	-0.003	-0.024	38.498	0.429	0.429	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.020	0.021	39.675	-0.346	-0.346	0.000	0.000	0.000	0.000
44	B	44	ASN	0	0.018	0.012	38.968	0.187	0.187	0.000	0.000	0.000	0.000
45	B	45	CYS	0	-0.037	-0.017	37.672	-0.240	-0.240	0.000	0.000	0.000	0.000
46	B	46	PRO	0	-0.004	-0.006	35.724	-0.383	-0.383	0.000	0.000	0.000	0.000
47	B	47	VAL	0	0.070	0.086	29.985	-0.297	-0.297	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.058	-0.027	30.038	-0.648	-0.648	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.026	0.025	26.698	0.558	0.558	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.061	-0.028	28.877	-0.229	-0.229	0.000	0.000	0.000	0.000
51	B	51	GLN	0	0.023	-0.003	25.916	-0.493	-0.493	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.860	-0.952	29.833	-17.197	-17.197	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.113	-0.053	32.281	-0.533	-0.533	0.000	0.000	0.000	0.000
54	B	54	ASN	0	-0.015	-0.007	35.028	0.467	0.467	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.847	-0.943	33.656	-17.823	-17.823	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.049	-0.003	34.891	-0.188	-0.188	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.043	-0.014	34.595	0.176	0.176	0.000	0.000	0.000	0.000
58	B	58	ASN	0	0.025	0.010	30.670	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	59	GLY	0	-0.018	-0.019	30.503	-0.673	-0.673	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.034	-0.012	31.170	0.392	0.392	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.001	-0.006	29.098	-0.695	-0.695	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.036	-0.020	23.698	0.270	0.270	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.861	0.931	24.767	22.066	22.066	0.000	0.000	0.000	0.000
64	B	64	PHE	0	0.096	0.037	18.242	0.052	0.052	0.000	0.000	0.000	0.000
65	B	65	ASN	0	0.055	0.042	20.289	-0.762	-0.762	0.000	0.000	0.000	0.000
66	B	66	ILE	0	0.094	0.049	14.643	-0.039	-0.039	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.825	0.897	18.768	26.363	26.363	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.869	-0.914	22.012	-22.597	-22.597	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.009	0.004	18.900	0.116	0.116	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.021	-0.019	22.844	0.505	0.505	0.000	0.000	0.000	0.000
71	B	71	PRO	0	0.010	0.017	17.510	0.189	0.189	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.945	0.958	18.248	28.786	28.786	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.003	-0.011	13.485	2.033	2.033	0.000	0.000	0.000	0.000
74	B	74	ILE	0	-0.011	0.022	13.719	-1.248	-1.248	0.000	0.000	0.000	0.000
75	B	75	PHE	0	0.021	0.007	8.707	0.841	0.841	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.034	-0.031	7.350	0.552	0.552	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.949	-0.975	5.572	-78.896	-78.896	0.000	0.000	0.000	0.000
78	B	78	THR	0	-0.049	-0.028	7.847	-2.324	-2.324	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.931	-0.948	10.649	-37.780	-37.780	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.015	-0.023	12.837	2.088	2.088	0.000	0.000	0.000	0.000
81	B	81	ASN	0	-0.055	-0.030	16.586	0.151	0.151	0.000	0.000	0.000	0.000
82	B	82	ILE	0	0.001	0.024	19.869	0.551	0.551	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.816	-0.912	21.824	-21.995	-21.995	0.000	0.000	0.000	0.000
84	B	84	PHE	0	0.015	0.012	25.648	-0.223	-0.223	0.000	0.000	0.000	0.000
85	B	85	THR	0	-0.028	-0.039	28.550	0.009	0.009	0.000	0.000	0.000	0.000
86	B	86	GLU	-1	-0.958	-0.980	30.881	-16.503	-16.503	0.000	0.000	0.000	0.000
87	B	87	LYS	1	0.839	0.930	33.410	17.045	17.045	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.043	0.018	34.674	0.490	0.490	0.000	0.000	0.000	0.000
89	B	89	ASN	0	0.011	-0.008	37.138	-0.321	-0.321	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.034	0.039	33.694	-0.036	-0.036	0.000	0.000	0.000	0.000
91	B	92	GLU	-1	-0.856	-0.929	33.239	-17.803	-17.803	0.000	0.000	0.000	0.000
92	B	93	ASN	0	0.029	0.000	27.745	0.501	0.501	0.000	0.000	0.000	0.000
93	B	94	ARG	1	0.861	0.913	29.220	20.969	20.969	0.000	0.000	0.000	0.000
94	B	95	ALA	0	-0.004	0.008	24.462	-0.401	-0.401	0.000	0.000	0.000	0.000
95	B	96	TRP	0	-0.058	-0.027	21.991	0.284	0.284	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.066	0.033	22.400	-1.541	-1.541	0.000	0.000	0.000	0.000
97	B	98	LEU	0	-0.010	-0.008	19.464	0.369	0.369	0.000	0.000	0.000	0.000
98	B	99	PHE	0	0.008	0.017	23.350	-0.156	-0.156	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.919	0.953	24.184	21.687	21.687	0.000	0.000	0.000	0.000
100	B	101	GLY	0	-0.016	-0.023	25.350	0.707	0.707	0.000	0.000	0.000	0.000
101	B	102	ASP	-1	-0.830	-0.903	26.104	-19.030	-19.030	0.000	0.000	0.000	0.000
102	B	103	ASP	-1	-0.920	-0.953	29.878	-17.349	-17.349	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.945	0.957	33.205	15.900	15.900	0.000	0.000	0.000	0.000
104	B	105	GLY	0	-0.018	-0.002	30.344	0.264	0.264	0.000	0.000	0.000	0.000
105	B	106	HIS	0	-0.037	-0.025	28.907	-0.518	-0.518	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.969	0.998	22.863	23.618	23.618	0.000	0.000	0.000	0.000
107	B	108	ALA	0	-0.002	0.011	21.380	0.626	0.626	0.000	0.000	0.000	0.000
108	B	109	ARG	1	0.806	0.909	23.227	20.125	20.125	0.000	0.000	0.000	0.000
109	B	110	VAL	0	0.011	0.013	23.811	-0.082	-0.082	0.000	0.000	0.000	0.000
110	B	111	GLY	0	-0.011	-0.035	25.284	0.998	0.998	0.000	0.000	0.000	0.000
111	B	112	ILE	0	-0.025	0.003	26.714	-0.721	-0.721	0.000	0.000	0.000	0.000
112	B	113	GLY	0	0.003	-0.002	29.232	0.592	0.592	0.000	0.000	0.000	0.000
113	B	114	GLY	0	0.014	0.002	29.495	-0.640	-0.640	0.000	0.000	0.000	0.000
114	B	115	SER	0	0.009	-0.002	30.941	-0.178	-0.178	0.000	0.000	0.000	0.000
115	B	116	ASN	0	-0.034	-0.023	31.956	-0.233	-0.233	0.000	0.000	0.000	0.000
116	B	117	GLY	0	-0.005	-0.011	33.781	0.539	0.539	0.000	0.000	0.000	0.000
117	B	118	HIS	0	0.004	-0.009	36.014	-0.406	-0.406	0.000	0.000	0.000	0.000
118	B	119	PRO	0	-0.004	0.016	33.412	0.005	0.005	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.032	-0.004	31.272	-0.609	-0.609	0.000	0.000	0.000	0.000
120	B	121	GLY	0	-0.006	-0.012	30.712	0.554	0.554	0.000	0.000	0.000	0.000
121	B	122	GLU	-1	-0.827	-0.898	28.042	-20.752	-20.752	0.000	0.000	0.000	0.000
122	B	123	MET	0	-0.020	0.011	25.429	-0.592	-0.592	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.052	-0.040	20.644	0.022	0.022	0.000	0.000	0.000	0.000
124	B	125	ARG	1	0.827	0.917	21.214	23.448	23.448	0.000	0.000	0.000	0.000
125	B	126	GLY	0	0.078	0.017	17.318	-0.641	-0.641	0.000	0.000	0.000	0.000
126	B	127	GLY	0	-0.012	0.021	15.703	1.781	1.781	0.000	0.000	0.000	0.000
127	B	128	PHE	0	-0.067	-0.056	14.722	-0.757	-0.757	0.000	0.000	0.000	0.000
128	B	129	TYR	0	0.065	0.038	8.557	-1.860	-1.860	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.061	-0.047	11.219	3.907	3.907	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.723	-0.853	10.844	-42.364	-42.364	0.000	0.000	0.000	0.000
131	B	132	GLN	0	-0.080	-0.044	10.996	-3.478	-3.478	0.000	0.000	0.000	0.000
132	B	133	HIS	0	-0.011	0.007	7.693	-0.451	-0.451	0.000	0.000	0.000	0.000
133	B	134	GLY	0	-0.005	-0.016	11.991	2.969	2.969	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.028	-0.012	14.017	-0.777	-0.777	0.000	0.000	0.000	0.000
135	B	136	ARG	1	0.963	0.977	16.802	26.943	26.943	0.000	0.000	0.000	0.000
136	B	137	ASN	0	0.001	-0.022	19.417	1.200	1.200	0.000	0.000	0.000	0.000
137	B	138	GLY	0	0.012	0.022	19.312	0.000	0.000	0.000	0.000	0.000	0.000
138	B	139	THR	0	-0.041	-0.008	16.079	-1.074	-1.074	0.000	0.000	0.000	0.000
139	B	140	TYR	0	-0.068	-0.055	14.973	1.541	1.541	0.000	0.000	0.000	0.000
140	B	141	LYS	1	0.887	0.956	12.030	41.453	41.453	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.036	0.027	14.417	-1.788	-1.788	0.000	0.000	0.000	0.000
142	B	143	VAL	0	-0.009	-0.010	10.419	1.429	1.429	0.000	0.000	0.000	0.000
143	B	144	PHE	0	-0.007	-0.005	13.801	0.198	0.198	0.000	0.000	0.000	0.000
144	B	145	CYS	0	-0.012	0.001	9.515	0.575	0.575	0.000	0.000	0.000	0.000
145	B	146	ARG	1	0.929	0.955	13.190	32.305	32.305	0.000	0.000	0.000	0.000
146	B	147	ASP	-1	-0.834	-0.925	15.127	-31.600	-31.600	0.000	0.000	0.000	0.000
147	B	148	GLY	0	-0.036	-0.013	16.982	-0.230	-0.230	0.000	0.000	0.000	0.000
148	B	149	SER	0	-0.037	-0.044	16.281	0.820	0.820	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.112	-0.053	13.865	1.338	1.338	0.000	0.000	0.000	0.000
150	B	151	THR	0	0.092	0.056	9.075	-3.095	-3.095	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.014	0.018	11.232	-0.447	-0.447	0.000	0.000	0.000	0.000
152	B	154	ASP	-1	-0.763	-0.879	13.630	-40.541	-40.541	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.035	-0.008	15.125	2.113	2.113	0.000	0.000	0.000	0.000
154	B	156	GLY	0	0.026	0.007	18.594	-0.316	-0.316	0.000	0.000	0.000	0.000
155	B	157	ARG	1	0.741	0.847	21.450	24.383	24.383	0.000	0.000	0.000	0.000
156	B	158	TYR	0	0.023	0.015	25.218	0.284	0.284	0.000	0.000	0.000	0.000
157	B	159	GLY	0	0.052	0.031	28.188	0.188	0.188	0.000	0.000	0.000	0.000
158	B	160	ASN	0	-0.075	-0.068	31.859	0.033	0.033	0.000	0.000	0.000	0.000
159	B	161	ARG	1	0.953	0.978	34.561	15.904	15.904	0.000	0.000	0.000	0.000
160	B	162	GLU	-1	-0.734	-0.820	35.715	-16.293	-16.293	0.000	0.000	0.000	0.000
161	B	163	GLY	0	0.075	0.036	34.465	0.174	0.174	0.000	0.000	0.000	0.000
162	B	164	ARG	1	0.817	0.904	28.727	20.164	20.164	0.000	0.000	0.000	0.000
163	B	165	ARG	1	0.906	0.968	29.042	18.757	18.757	0.000	0.000	0.000	0.000
164	B	166	LEU	0	0.054	0.031	23.118	-0.151	-0.151	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.021	-0.004	22.974	0.806	0.806	0.000	0.000	0.000	0.000
166	B	168	LEU	0	-0.034	0.004	17.254	-0.249	-0.249	0.000	0.000	0.000	0.000
167	B	169	SER	0	-0.036	-0.036	18.625	1.874	1.874	0.000	0.000	0.000	0.000
168	B	170	GLU	-1	-0.965	-0.981	17.508	-28.144	-28.144	0.000	0.000	0.000	0.000
169	B	171	ALA	0	0.009	0.009	16.903	-1.027	-1.027	0.000	0.000	0.000	0.000
170	B	172	GLY	0	0.009	0.014	16.493	-1.543	-1.543	0.000	0.000	0.000	0.000
171	B	173	GLU	-1	-0.877	-0.944	17.208	-24.179	-24.179	0.000	0.000	0.000	0.000
172	B	174	LEU	0	-0.044	-0.015	18.566	-1.141	-1.141	0.000	0.000	0.000	0.000
173	B	175	GLY	0	0.069	0.038	18.810	-1.706	-1.706	0.000	0.000	0.000	0.000
174	B	176	VAL	0	-0.071	-0.046	18.538	1.442	1.442	0.000	0.000	0.000	0.000
175	B	177	GLY	0	0.040	0.045	19.873	-1.056	-1.056	0.000	0.000	0.000	0.000
176	B	178	PHE	0	-0.040	-0.023	17.196	1.108	1.108	0.000	0.000	0.000	0.000
177	B	179	GLU	-1	-0.743	-0.854	22.600	-20.450	-20.450	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.921	0.960	24.921	22.607	22.607	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.017	-0.008	26.376	0.811	0.811	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.021	-0.020	29.569	0.681	0.681	0.000	0.000	0.000	0.000
181	B	183	GLY	0	-0.059	-0.040	29.901	-0.510	-0.510	0.000	0.000	0.000	0.000
182	B	184	GLY	0	0.019	0.012	30.405	-0.174	-0.174	0.000	0.000	0.000	0.000
183	B	185	ASN	-1	-0.860	-0.900	28.023	-21.501	-21.501	0.000	0.000	0.000	0.000

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