FMO DATABASE

FMODB ID: VVJ71

Calculation Name: 1MNG-A-Xray547

Preferred Name:

Target Type:

Ligand Name: azide ion | manganese (ii) ion

Ligand 3-letter code: AZI | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MNG

Chain ID: A

ChEMBL ID:

UniProt ID: P61503

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2419489.924587
FMO2-HF: Nuclear repulsion	2339967.074394
FMO2-HF: Total energy	-79522.850193
FMO2-MP2: Total energy	-79760.396552

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:1:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

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.
-183.454	-179.267	27.137	-14.77	-16.555	-0.164

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.858

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	PRO	0	-0.033	-0.021	3.262	-1.279	0.590	0.039	-0.858	-1.050	-0.003
4	A	4	PHE	0	-0.004	-0.005	2.663	-8.096	-6.998	1.447	-0.856	-1.689	-0.008
5	A	5	LYS	0	0.063	0.035	5.289	6.116	6.215	-0.001	-0.006	-0.091	0.000
52	A	52	GLY	0	0.025	0.012	2.555	-12.154	-11.422	2.190	-0.996	-1.927	-0.013
53	A	53	VAL	0	-0.042	-0.015	2.727	-3.369	-2.434	0.962	-0.494	-1.403	-0.006
54	A	54	GLU	-1	-0.755	-0.874	1.805	-142.791	-143.452	22.499	-11.556	-10.282	-0.134
55	A	55	VAL	0	0.021	0.013	3.714	10.067	10.182	0.001	-0.004	-0.113	0.000
6	A	6	LEU	0	-0.026	-0.020	7.899	-1.237	-1.237	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.030	-0.001	9.423	0.309	0.309	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.869	-0.939	11.208	-19.321	-19.321	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.049	-0.021	14.780	-0.396	-0.396	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.008	0.005	17.432	0.146	0.146	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.038	-0.040	18.719	0.926	0.926	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.032	0.007	22.069	-0.304	-0.304	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.024	0.004	20.387	0.287	0.287	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.908	-0.965	24.987	-10.186	-10.186	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.047	-0.016	25.734	0.343	0.343	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.005	0.000	23.555	0.105	0.105	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.804	-0.889	28.063	-9.644	-9.644	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.074	-0.035	31.544	0.034	0.034	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.020	0.000	30.250	0.220	0.220	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.020	0.007	25.474	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.799	-0.865	29.113	-10.631	-10.631	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.063	0.017	27.640	-0.430	-0.430	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.948	0.984	26.677	9.680	9.680	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.058	-0.063	25.353	-0.397	-0.397	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.022	0.004	21.729	-0.589	-0.589	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.944	-0.961	21.953	-12.807	-12.807	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.075	-0.045	21.795	-0.610	-0.610	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.027	-0.013	19.931	-0.246	-0.246	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.029	0.000	14.991	0.065	0.065	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.041	0.010	17.183	-1.003	-1.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.866	0.941	18.688	13.631	13.631	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.009	0.001	18.629	-0.555	-0.555	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.007	0.016	10.713	1.113	1.113	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.081	0.041	13.687	-1.543	-1.543	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.009	0.006	14.386	-0.887	-0.887	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.036	-0.010	13.478	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.036	0.018	8.912	-1.140	-1.140	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.032	-0.023	10.610	-1.605	-1.605	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.040	-0.033	13.020	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.045	-0.009	6.593	0.634	0.634	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.030	-0.001	7.771	-4.957	-4.957	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.063	0.036	9.875	0.361	0.361	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.056	-0.019	11.459	1.472	1.472	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.047	0.002	5.847	0.741	0.741	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.941	-0.941	9.891	-20.520	-20.520	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.873	0.929	11.254	19.235	19.235	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.062	-0.063	11.323	1.450	1.450	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.069	0.018	8.998	-2.093	-2.093	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.026	-0.008	8.213	-2.511	-2.511	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	-0.002	7.242	-0.678	-0.678	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.069	-0.030	4.858	-6.246	-6.246	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.828	-0.934	6.044	-34.738	-34.738	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.077	-0.027	7.087	4.148	4.148	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.029	0.011	5.363	3.782	3.782	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.017	-0.018	8.717	3.119	3.119	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.908	0.957	10.492	27.108	27.108	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.045	-0.025	11.404	2.619	2.619	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.012	0.013	12.568	0.460	0.460	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.010	-0.007	14.462	0.268	0.268	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.023	-0.009	15.019	0.831	0.831	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.030	0.001	10.489	-0.648	-0.648	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.012	0.014	13.410	1.279	1.279	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.057	0.015	16.369	-0.590	-0.590	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.883	-0.912	17.727	-16.773	-16.773	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.027	-0.017	11.691	-0.260	-0.260	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.030	0.002	14.468	-0.505	-0.505	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.030	-0.005	15.141	-0.767	-0.767	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.006	0.014	14.761	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.058	0.018	9.388	-0.784	-0.784	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.836	0.882	11.770	14.452	14.452	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.018	-0.016	14.255	-0.392	-0.392	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.041	-0.034	12.811	0.924	0.924	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.064	0.036	9.580	-1.427	-1.427	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.037	0.019	10.327	-1.166	-1.166	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.004	13.231	0.196	0.196	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.038	0.029	5.940	4.475	4.475	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.027	0.031	9.296	0.239	0.239	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.017	-0.012	11.144	0.256	0.256	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.001	-0.017	14.282	2.009	2.009	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.031	-0.021	10.366	0.225	0.225	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.042	-0.015	12.504	0.592	0.592	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.005	0.003	14.849	1.152	1.152	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.003	-0.015	14.333	1.327	1.327	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.893	0.956	13.330	21.497	21.497	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.018	0.019	17.148	0.932	0.932	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.010	-0.003	20.130	0.909	0.909	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.043	-0.020	19.597	0.257	0.257	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.022	0.004	22.023	0.429	0.429	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.024	-0.013	25.163	-0.270	-0.270	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.016	0.029	25.893	0.191	0.191	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.017	-0.020	26.853	0.387	0.387	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.837	0.896	27.864	10.891	10.891	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.937	-0.963	30.640	-8.934	-8.934	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.030	-0.018	28.335	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.035	0.014	26.932	0.437	0.437	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.008	-0.005	27.981	-0.282	-0.282	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.858	-0.934	25.928	-10.352	-10.352	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.009	-0.005	23.546	0.213	0.213	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.849	0.914	26.738	9.437	9.437	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.876	0.931	30.296	10.420	10.420	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.043	0.028	27.976	0.234	0.234	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.016	-0.017	27.343	0.141	0.141	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.853	-0.928	31.094	-8.940	-8.940	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.985	-0.986	33.263	-9.165	-9.165	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.048	-0.024	29.214	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.062	-0.043	28.836	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.038	0.037	34.505	0.206	0.206	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.020	0.017	34.866	0.203	0.203	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.034	-0.035	30.396	-0.139	-0.139	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.017	0.016	33.662	-0.206	-0.206	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.078	0.034	35.914	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.022	-0.003	28.149	-0.127	-0.127	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.955	0.990	31.426	8.993	8.993	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.907	-0.929	32.874	-8.333	-8.333	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.955	0.977	31.594	9.319	9.319	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.007	-0.004	26.082	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.011	-0.019	29.938	-0.215	-0.215	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.028	-0.023	32.443	0.068	0.068	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.017	-0.002	28.463	0.028	0.028	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.010	-0.001	28.488	-0.240	-0.240	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.032	-0.015	29.528	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.003	0.007	32.800	0.123	0.123	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.849	0.935	26.187	11.752	11.752	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.012	0.011	29.700	-0.091	-0.091	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.007	0.008	29.666	-0.258	-0.258	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.031	0.009	24.517	0.106	0.106	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.005	-0.007	22.966	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	TRP	0	-0.013	0.003	18.409	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.007	-0.002	22.898	0.314	0.314	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.021	-0.025	16.777	-0.693	-0.693	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.007	0.011	23.033	0.695	0.695	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.003	-0.009	20.483	-0.755	-0.755	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.833	0.905	20.887	15.179	15.179	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.733	-0.849	21.030	-12.801	-12.801	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.024	-0.005	20.540	0.147	0.147	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.046	-0.012	22.846	0.276	0.276	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.002	0.012	25.159	0.490	0.490	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.872	0.938	26.450	10.488	10.488	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.023	0.012	24.840	-0.616	-0.616	0.000	0.000	0.000	0.000
144	A	144	HIS	1	0.791	0.870	25.176	12.254	12.254	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.019	0.019	25.590	-0.405	-0.405	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.022	0.001	22.550	0.382	0.382	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.041	0.013	24.746	-0.234	-0.234	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.007	0.008	20.030	0.456	0.456	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.015	0.010	22.435	0.223	0.223	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.015	-0.016	21.278	-0.484	-0.484	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.044	0.035	16.340	-0.444	-0.444	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.739	-0.814	16.410	-16.879	-16.879	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.045	0.015	14.268	0.525	0.525	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.029	0.012	16.361	-0.159	-0.159	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.010	0.012	12.099	0.333	0.333	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.116	-0.042	14.912	-0.226	-0.226	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.962	-0.976	16.347	-13.178	-13.178	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.034	-0.010	17.577	0.640	0.640	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.048	-0.021	18.538	0.306	0.306	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.019	0.001	15.891	-1.650	-1.650	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.040	-0.028	15.199	1.148	1.148	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.052	-0.013	17.323	-0.533	-0.533	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.046	0.005	19.968	-0.104	-0.104	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.019	0.007	19.611	0.144	0.144	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.022	-0.016	20.613	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.774	-0.883	21.162	-14.354	-14.354	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.008	0.001	22.794	0.641	0.641	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.040	-0.039	21.142	0.596	0.596	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.888	-0.943	25.603	-10.075	-10.075	0.000	0.000	0.000	0.000
170	A	170	HIS	1	0.811	0.916	21.038	14.454	14.454	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.008	0.014	23.950	-0.149	-0.149	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.017	0.022	25.464	0.113	0.113	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.004	-0.002	29.281	0.449	0.449	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.031	-0.021	29.053	0.400	0.400	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.893	0.972	32.024	9.675	9.675	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.046	-0.058	31.317	0.400	0.400	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.036	-0.003	34.306	0.390	0.390	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.053	0.007	33.861	-0.242	-0.242	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.807	0.911	35.735	8.351	8.351	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.853	0.899	29.689	10.634	10.634	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.052	0.011	32.636	-0.200	-0.200	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.832	-0.902	34.832	-8.456	-8.456	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.022	-0.027	25.304	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.014	-0.012	28.919	-0.265	-0.265	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.040	-0.024	31.351	-0.208	-0.208	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.007	0.013	31.715	0.038	0.038	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.015	0.002	25.473	-0.190	-0.190	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.017	-0.017	28.300	-0.425	-0.425	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.031	-0.005	30.612	0.122	0.122	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.025	-0.006	26.356	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.007	0.005	23.618	-0.377	-0.377	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.013	0.012	22.705	0.523	0.523	0.000	0.000	0.000	0.000
193	A	193	TRP	0	0.007	-0.016	23.286	-0.721	-0.721	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.824	-0.907	24.049	-12.071	-12.071	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.003	0.005	17.883	-0.449	-0.449	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.035	0.020	19.328	-0.681	-0.681	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.753	-0.858	21.239	-12.651	-12.651	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.861	-0.924	16.995	-18.143	-18.143	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.065	-0.040	15.139	-0.789	-0.789	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.025	0.010	17.825	-0.408	-0.408	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.853	0.912	20.684	13.358	13.358	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.856	0.943	12.996	20.049	20.049	0.000	0.000	0.000	0.000
203	A	203	ALA	-1	-0.842	-0.892	15.755	-16.608	-16.608	0.000	0.000	0.000	0.000

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