FMO DATABASE

FMODB ID: RQV58

Calculation Name: 1JR9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: manganese (ii) ion

Ligand 3-letter code: MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JR9

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIC3

Base Structure: X-ray

Registration Date: 2025-10-03

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	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2314216.660698
FMO2-HF: Nuclear repulsion	2235525.679935
FMO2-HF: Total energy	-78690.980763
FMO2-MP2: Total energy	-78923.379575

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(A:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-477.713	-471.91	34.005	-22.043	-17.766	-0.286

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.582 / q_NPA : 1.773

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	4	GLU	-1	-0.790	-0.884	1.752	-157.194	-152.696	12.407	-10.184	-6.722	-0.128
4	A	5	LEU	0	-0.007	0.001	5.004	4.027	4.093	-0.001	-0.007	-0.058	0.000
39	A	40	ASN	0	-0.073	-0.063	3.647	-14.190	-13.789	0.007	-0.205	-0.203	-0.001
49	A	50	LYS	1	0.875	0.935	3.784	64.625	65.788	0.004	-0.567	-0.600	-0.002
50	A	51	ASN	0	-0.025	-0.022	1.779	-49.759	-51.139	12.742	-6.397	-4.964	-0.083
51	A	52	LYS	1	0.924	0.985	2.372	41.349	43.300	2.191	-1.912	-2.231	-0.034
52	A	53	SER	0	-0.033	-0.038	1.988	-38.669	-39.653	6.656	-2.768	-2.904	-0.038
53	A	54	LEU	0	0.016	-0.003	4.508	2.842	2.930	-0.001	-0.003	-0.084	0.000
5	A	6	PRO	0	-0.014	0.006	8.722	-0.572	-0.572	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.909	-0.964	10.181	-33.791	-33.791	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.014	0.003	12.888	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.027	-0.010	16.335	0.916	0.916	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.031	-0.043	18.362	1.724	1.724	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.026	0.022	20.444	-0.919	-0.919	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.009	-0.033	16.650	0.596	0.596	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.890	-0.969	22.779	-21.615	-21.615	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.018	0.001	24.769	0.852	0.852	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.057	0.010	23.708	0.125	0.125	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.783	-0.876	27.651	-19.229	-19.229	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.058	-0.018	30.060	0.367	0.367	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.005	0.003	29.918	0.659	0.659	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.008	-0.004	25.519	0.154	0.154	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.761	-0.841	28.024	-21.458	-21.458	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.898	0.917	25.529	19.099	19.099	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.997	-0.982	24.500	-21.284	-21.284	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.017	-0.043	24.402	-1.054	-1.054	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.024	0.008	20.742	-1.257	-1.257	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.010	-0.001	20.283	-2.481	-2.481	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.042	-0.001	19.592	-1.647	-1.647	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.022	-0.001	19.264	-1.825	-1.825	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.068	0.048	13.486	0.112	0.112	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.002	-0.022	15.180	-1.879	-1.879	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.849	0.924	16.345	30.133	30.133	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.021	0.023	15.962	-1.821	-1.821	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.054	0.040	11.359	1.030	1.030	0.000	0.000	0.000	0.000
32	A	33	ASN	0	0.056	0.029	11.246	-4.950	-4.950	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.063	-0.035	11.188	-2.574	-2.574	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.031	-0.005	12.522	-0.663	-0.663	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.058	0.028	6.334	-2.700	-2.700	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.051	-0.031	7.840	-5.481	-5.481	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.888	0.935	9.606	34.602	34.602	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.007	0.023	6.845	0.823	0.823	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.008	-0.002	6.512	0.730	0.730	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.024	-0.006	9.952	3.447	3.447	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.003	-0.012	4.821	1.408	1.408	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.850	-0.896	8.102	-65.054	-65.054	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.020	-0.011	9.526	4.028	4.028	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.033	-0.014	9.400	4.642	4.642	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.911	-0.955	7.610	-55.048	-55.048	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.865	-0.935	6.153	-59.027	-59.027	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.038	-0.020	6.396	-5.493	-5.493	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.038	0.017	6.394	7.280	7.280	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.822	-0.873	7.075	-56.853	-56.853	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.059	-0.027	5.514	4.316	4.316	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.018	-0.004	8.006	3.803	3.803	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.004	-0.019	11.052	4.132	4.132	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.038	-0.018	11.679	4.196	4.196	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.007	-0.009	12.297	-1.466	-1.466	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.863	-0.937	13.846	-29.682	-29.682	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.095	-0.054	11.773	0.430	0.430	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.019	0.001	10.333	-2.390	-2.390	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.079	0.037	12.938	2.360	2.360	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.812	-0.915	16.145	-30.300	-30.300	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.074	-0.039	18.343	1.063	1.063	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.001	0.001	11.736	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.865	0.954	14.694	29.963	29.963	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.020	-0.007	15.398	-1.012	-1.012	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.029	-0.003	14.424	-0.213	-0.213	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.062	0.022	9.673	-1.945	-1.945	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.881	0.932	12.191	28.087	28.087	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.011	-0.014	14.736	-0.431	-0.431	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.071	-0.049	12.335	1.731	1.731	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.058	0.019	10.202	-2.301	-2.301	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.070	0.041	10.930	-1.189	-1.189	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.012	-0.003	14.246	0.429	0.429	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.029	0.014	6.802	4.993	4.993	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.018	0.022	11.615	-0.456	-0.456	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.003	-0.005	12.522	0.741	0.741	0.000	0.000	0.000	0.000
81	A	82	HIS	0	-0.039	-0.028	14.919	0.049	0.049	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.059	-0.049	11.358	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.040	-0.001	13.619	0.542	0.542	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.015	-0.003	16.144	1.640	1.640	0.000	0.000	0.000	0.000
85	A	86	TRP	0	-0.012	-0.024	14.451	2.381	2.381	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.908	0.949	14.845	38.360	38.360	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.028	0.007	19.389	1.317	1.317	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.040	-0.009	21.864	1.731	1.731	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.010	-0.010	23.148	-0.931	-0.931	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.007	0.011	25.146	0.640	0.640	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.056	-0.035	26.753	1.170	1.170	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.013	-0.002	28.779	-0.579	-0.579	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.025	0.042	29.704	0.638	0.638	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.035	-0.018	31.504	0.173	0.173	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.933	0.957	33.985	16.109	16.109	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.021	0.018	31.615	-0.206	-0.206	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.000	-0.004	30.206	0.836	0.836	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.032	0.014	30.881	-0.579	-0.579	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.869	-0.943	29.161	-20.507	-20.507	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.005	0.008	27.226	0.178	0.178	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.014	-0.012	30.448	0.264	0.264	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.908	-0.948	33.927	-17.116	-17.116	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.849	0.924	30.597	19.224	19.224	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.006	-0.003	30.776	0.132	0.132	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.011	-0.014	34.281	0.336	0.336	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.877	-0.936	35.893	-16.818	-16.818	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.823	0.922	32.536	18.900	18.900	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.009	-0.008	32.774	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.006	0.012	38.347	0.385	0.385	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.062	-0.056	39.903	0.126	0.126	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.065	0.031	33.108	-0.287	-0.287	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.866	-0.929	36.847	-16.218	-16.218	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.827	0.909	39.083	14.986	14.986	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.033	0.014	29.961	-0.251	-0.251	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.020	-0.016	34.478	-0.224	-0.224	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.871	-0.911	35.502	-15.407	-15.407	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.904	-0.954	34.961	-17.106	-17.106	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.017	-0.010	26.841	-0.380	-0.380	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.001	-0.014	32.200	-0.488	-0.488	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.010	0.011	34.411	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.007	-0.002	30.671	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.011	-0.015	30.190	-0.481	-0.481	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.039	-0.023	31.159	-0.191	-0.191	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.003	0.003	34.341	0.084	0.084	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.846	0.928	27.465	22.182	22.182	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.011	0.009	31.031	-0.163	-0.163	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.002	0.004	30.411	-0.533	-0.533	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.012	-0.004	25.087	0.276	0.276	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.014	-0.003	24.129	0.160	0.160	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.024	-0.005	19.324	-0.153	-0.153	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.001	0.007	24.398	0.532	0.532	0.000	0.000	0.000	0.000
132	A	133	TRP	0	-0.019	-0.041	18.778	-1.116	-1.116	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.009	0.015	25.070	1.076	1.076	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.025	-0.025	22.973	-1.197	-1.197	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.036	0.011	22.994	1.135	1.135	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.041	-0.013	23.181	-1.303	-1.303	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.037	0.001	24.515	0.705	0.705	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.062	0.034	26.181	-0.377	-0.377	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-1.015	-0.990	28.790	-18.911	-18.911	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.034	0.004	27.367	-0.806	-0.806	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.835	-0.900	27.116	-20.945	-20.945	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.007	0.014	28.047	-0.776	-0.776	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.035	-0.002	23.849	0.352	0.352	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.033	0.007	26.183	-0.436	-0.436	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.007	0.014	21.241	0.783	0.783	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.001	0.000	23.517	0.357	0.357	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.008	-0.019	21.044	-1.285	-1.285	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.043	0.021	17.237	-0.349	-0.349	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.808	-0.873	17.615	-31.428	-31.428	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.018	-0.002	15.788	1.059	1.059	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.066	0.034	17.906	-0.230	-0.230	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.025	0.019	14.108	0.640	0.640	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.084	-0.016	15.183	-0.856	-0.856	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.954	-0.977	17.044	-24.682	-24.682	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.027	-0.012	18.583	1.195	1.195	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.809	0.897	19.564	23.679	23.679	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.968	0.980	15.936	32.590	32.590	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.037	-0.008	17.783	1.370	1.370	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.015	0.014	19.854	-0.917	-0.917	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.023	0.009	22.224	0.293	0.293	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.004	-0.003	21.907	0.024	0.024	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.040	-0.010	22.943	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.773	-0.891	21.585	-28.033	-28.033	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.040	0.010	23.881	1.049	1.049	0.000	0.000	0.000	0.000
165	A	166	TRP	0	-0.049	-0.032	21.569	0.970	0.970	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.888	-0.941	26.297	-19.975	-19.975	0.000	0.000	0.000	0.000
167	A	168	HIS	1	0.790	0.901	21.526	28.037	28.037	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.018	0.000	24.175	-0.613	-0.613	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.028	0.030	25.406	0.205	0.205	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.005	-0.016	29.144	0.831	0.831	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.019	-0.007	27.569	0.617	0.617	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.880	0.971	31.249	19.068	19.068	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.055	-0.050	31.219	0.796	0.796	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.013	-0.001	33.956	0.264	0.264	0.000	0.000	0.000	0.000
175	A	176	ASN	0	0.019	-0.008	33.999	-0.424	-0.424	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.851	0.935	36.260	16.382	16.382	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.874	0.915	30.993	20.323	20.323	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.047	0.010	34.056	-0.322	-0.322	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.821	-0.880	36.259	-16.432	-16.432	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.025	-0.019	26.476	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.036	-0.015	31.368	-0.429	-0.429	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.044	-0.030	32.613	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.027	-0.014	32.862	0.051	0.051	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.052	0.012	25.297	-0.124	-0.124	0.000	0.000	0.000	0.000
185	A	186	TRP	0	0.051	0.020	30.034	-0.650	-0.650	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.086	-0.044	32.266	0.385	0.385	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.009	0.002	27.262	0.056	0.056	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.005	0.015	26.715	-0.811	-0.811	0.000	0.000	0.000	0.000
189	A	190	ASN	0	0.005	0.007	23.420	1.359	1.359	0.000	0.000	0.000	0.000
190	A	191	TRP	0	0.046	-0.004	25.432	-0.986	-0.986	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.892	-0.936	26.308	-21.948	-21.948	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.845	-0.898	18.672	-33.085	-33.085	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.025	-0.015	22.294	-0.675	-0.675	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.007	-0.005	24.223	-0.138	-0.138	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.019	-0.008	21.283	-0.080	-0.080	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.062	-0.058	18.563	-0.592	-0.592	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.013	-0.005	20.777	-0.232	-0.232	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.022	0.000	23.520	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.064	-0.026	16.704	-1.479	-1.479	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.128	-0.053	19.480	-1.148	-1.148	0.000	0.000	0.000	0.000
201	A	202	ALA	-1	-0.923	-0.946	20.811	-25.601	-25.601	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)