FMO DATABASE

FMODB ID: N618Q

Calculation Name: 6SHB-F-Other547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | manganese (ii) ion | zinc ion

Ligand 3-letter code: ANP | MN | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SHB

Chain ID: F

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3968969.474232
FMO2-HF: Nuclear repulsion	3858926.837835
FMO2-HF: Total energy	-110042.636397
FMO2-MP2: Total energy	-110372.61783

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-94.303	-86.454	5.563	-5.204	-8.209	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.903

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	TYR	0	-0.004	-0.008	2.617	7.280	9.428	0.146	-0.992	-1.303	-0.003
4	A	5	ALA	0	-0.021	-0.017	2.548	-15.129	-12.468	1.258	-1.796	-2.124	-0.023
5	A	6	PHE	0	-0.018	-0.011	4.296	1.471	1.633	-0.001	-0.003	-0.157	0.000
130	A	131	LEU	0	-0.007	-0.001	4.656	-5.992	-5.717	-0.001	-0.043	-0.233	0.000
131	A	132	SER	0	-0.038	-0.037	2.112	-13.195	-11.987	3.081	-2.472	-1.817	-0.013
132	A	133	ASN	0	0.016	-0.006	2.557	-5.918	-4.600	1.055	0.106	-2.478	-0.009
133	A	134	ALA	0	-0.024	0.016	3.541	5.533	5.610	0.025	-0.004	-0.097	0.000
6	A	7	ALA	0	0.022	-0.002	6.825	-0.457	-0.457	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.835	-0.897	8.413	-21.509	-21.509	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.008	0.006	11.693	0.989	0.989	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.003	-0.013	14.405	0.631	0.631	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.037	0.027	18.061	0.063	0.063	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.019	-0.008	21.218	0.031	0.031	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.031	0.006	23.920	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.006	0.009	27.433	0.028	0.028	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.021	-0.005	30.316	0.246	0.246	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.040	-0.036	32.810	0.251	0.251	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.044	0.025	33.685	-0.355	-0.355	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.002	0.007	28.983	0.032	0.032	0.000	0.000	0.000	0.000
18	A	19	HIS	0	-0.035	-0.034	33.456	0.118	0.118	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.019	0.007	27.943	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.028	0.024	31.290	0.058	0.058	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.025	-0.011	31.371	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.004	-0.013	33.210	0.138	0.138	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.003	-0.016	36.914	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.066	-0.034	38.730	-0.138	-0.138	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.028	-0.023	40.346	0.151	0.151	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.832	-0.887	40.905	-7.480	-7.480	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.953	-0.986	41.422	-6.924	-6.924	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.927	-0.960	42.570	-6.706	-6.706	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.033	-0.014	44.853	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.007	-0.007	41.645	0.009	0.009	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.026	0.002	38.474	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.044	0.014	36.010	0.044	0.044	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.005	-0.010	29.130	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.001	-0.001	27.274	-0.268	-0.268	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.825	0.902	29.884	8.897	8.897	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.781	-0.879	25.095	-12.112	-12.112	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.822	-0.893	24.537	-11.903	-11.903	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.031	-0.011	26.751	0.294	0.294	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.013	-0.005	29.822	0.269	0.269	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.015	0.010	28.187	0.279	0.279	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.014	-0.019	29.533	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.029	-0.014	23.911	-0.377	-0.377	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.036	-0.019	23.998	0.426	0.426	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.010	-0.006	22.831	-0.635	-0.635	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.025	-0.013	18.448	0.210	0.210	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.019	-0.003	20.534	-0.238	-0.238	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.024	0.007	22.772	0.323	0.323	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.024	-0.002	19.544	0.247	0.247	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.891	0.956	17.974	16.152	16.152	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.017	0.010	20.986	0.081	0.081	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.013	-0.003	24.611	0.259	0.259	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.021	0.001	20.443	0.221	0.221	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.835	0.923	22.025	13.083	13.083	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.014	0.005	23.469	0.297	0.297	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.019	-0.015	25.566	0.378	0.378	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.056	0.006	20.569	0.248	0.248	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.009	0.009	24.933	0.123	0.123	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.814	0.919	26.992	10.662	10.662	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.913	-0.948	26.791	-9.996	-9.996	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.015	-0.013	24.300	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.033	-0.001	26.043	-0.306	-0.306	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.816	-0.910	26.855	-11.481	-11.481	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.834	0.895	21.709	12.155	12.155	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.910	0.968	22.665	10.232	10.232	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.805	-0.900	22.809	-12.698	-12.698	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.054	-0.029	17.403	-0.779	-0.779	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.041	-0.025	18.350	-1.000	-1.000	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.042	-0.043	19.875	-0.639	-0.639	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.861	0.946	16.006	18.112	18.112	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.048	-0.022	13.794	-1.187	-1.187	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.047	-0.041	15.725	-0.768	-0.768	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.020	-0.003	18.323	0.419	0.419	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.779	-0.899	20.103	-12.716	-12.716	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.970	-0.997	23.664	-11.962	-11.962	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.851	-0.890	26.641	-10.887	-10.887	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.066	-0.051	27.950	0.443	0.443	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.008	0.013	23.221	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.886	-0.939	23.249	-12.729	-12.729	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.975	-0.987	17.220	-18.684	-18.684	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.034	-0.020	16.246	0.374	0.374	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.009	-0.004	16.001	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.033	0.016	11.421	-1.679	-1.679	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.030	-0.017	10.923	-2.799	-2.799	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.086	-0.050	11.579	1.005	1.005	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.052	0.013	13.328	-0.387	-0.387	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	0.014	12.251	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.792	-0.882	15.986	-14.213	-14.213	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.002	0.003	19.528	-0.318	-0.318	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.043	0.041	19.062	0.697	0.697	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.006	-0.003	22.537	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.020	-0.002	22.485	-0.139	-0.139	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.041	0.014	24.984	0.196	0.196	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.000	0.017	28.673	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.037	-0.003	31.871	0.083	0.083	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.025	0.015	34.954	0.097	0.097	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.789	0.845	38.055	7.270	7.270	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.032	-0.006	40.706	-0.062	-0.062	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.018	0.000	43.019	0.099	0.099	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.795	-0.900	44.201	-6.805	-6.805	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.072	-0.016	45.966	0.133	0.133	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.937	-0.985	48.185	-6.044	-6.044	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.017	-0.005	44.618	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.067	-0.044	43.337	0.110	0.110	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.890	0.924	45.030	6.330	6.330	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.076	0.058	44.485	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	107	TYR	0	0.005	0.007	39.481	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.029	0.011	42.961	0.079	0.079	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.072	-0.050	34.079	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.052	0.026	35.957	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.051	-0.042	31.011	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.028	0.020	33.092	0.061	0.061	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.020	-0.030	27.117	-0.216	-0.216	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.011	-0.010	28.761	0.272	0.272	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.039	0.007	27.524	-0.585	-0.585	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.882	-0.963	25.902	-11.788	-11.788	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.058	-0.006	24.566	-0.580	-0.580	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.019	0.001	22.853	-0.725	-0.725	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.826	0.923	21.466	10.444	10.444	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.778	0.863	20.191	11.644	11.644	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.003	-0.002	18.448	-0.926	-0.926	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.882	0.937	16.994	14.992	14.992	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.017	0.009	15.711	-1.223	-1.223	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.036	-0.027	13.891	-1.741	-1.741	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.002	-0.005	12.277	-1.948	-1.948	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.797	-0.880	11.571	-20.306	-20.306	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.029	-0.004	10.235	-2.457	-2.457	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.030	0.001	7.761	-3.606	-3.606	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.070	-0.020	6.509	-3.321	-3.321	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.010	0.011	6.313	-2.655	-2.655	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.022	0.001	7.185	0.602	0.602	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.055	0.015	9.226	1.548	1.548	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.006	0.000	13.358	1.260	1.260	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.056	0.022	15.554	1.099	1.099	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.016	0.009	17.047	0.759	0.759	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.798	0.884	11.712	22.085	22.085	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.066	0.043	17.618	0.820	0.820	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.843	0.927	20.506	13.449	13.449	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.010	0.010	19.416	0.495	0.495	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.923	-0.968	20.105	-13.588	-13.588	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.010	-0.032	22.622	0.687	0.687	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.018	0.002	25.271	0.533	0.533	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.025	-0.019	22.295	0.355	0.355	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.017	-0.002	26.282	0.286	0.286	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.776	0.876	28.216	9.410	9.410	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.844	-0.924	28.900	-10.100	-10.100	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.042	-0.008	31.091	0.131	0.131	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.906	0.967	34.410	9.006	9.006	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.013	0.030	34.580	-0.478	-0.478	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.016	-0.010	30.432	0.151	0.151	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.016	-0.006	34.365	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.016	-0.015	28.974	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.869	-0.957	31.139	-9.601	-9.601	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.045	-0.027	34.253	0.301	0.301	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.888	-0.941	37.322	-7.531	-7.531	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.025	-0.015	38.764	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.949	0.990	41.974	7.193	7.193	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.012	-0.017	43.488	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.028	0.011	42.000	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.007	0.015	44.131	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.001	-0.008	38.416	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.058	-0.065	38.643	0.105	0.105	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.795	-0.858	42.840	-6.901	-6.901	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.806	-0.863	45.188	-6.467	-6.467	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.023	-0.026	41.667	0.056	0.056	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.043	-0.009	43.689	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.037	-0.022	39.782	-0.096	-0.096	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.826	-0.890	42.696	-6.731	-6.731	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.046	-0.033	37.922	-0.240	-0.240	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.848	-0.923	36.588	-8.158	-8.158	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.003	0.001	36.463	-0.223	-0.223	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.016	0.016	29.023	0.056	0.056	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.048	-0.008	32.061	-0.159	-0.159	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.018	-0.020	34.218	0.098	0.098	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.895	0.947	31.759	8.692	8.692	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.000	0.020	26.038	-0.175	-0.175	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.029	0.020	26.191	0.224	0.224	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.083	0.045	27.238	-0.497	-0.497	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.047	-0.007	22.755	-0.484	-0.484	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.019	0.013	24.355	-0.409	-0.409	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.010	-0.007	26.421	0.703	0.703	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.016	-0.014	28.248	0.102	0.102	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.011	0.001	31.757	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.041	-0.001	33.925	0.179	0.179	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.050	0.032	33.644	-0.286	-0.286	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.035	-0.025	27.844	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.019	0.004	32.401	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.045	-0.024	29.009	-0.238	-0.238	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.001	-0.002	31.713	0.212	0.212	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.815	-0.923	32.502	-8.447	-8.447	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.768	-0.891	30.387	-9.848	-9.848	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.061	-0.019	33.389	0.082	0.082	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.059	0.021	36.969	0.082	0.082	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.055	0.021	34.311	0.072	0.072	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.877	0.935	34.570	8.276	8.276	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.850	-0.913	35.422	-7.867	-7.867	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.009	0.001	36.965	0.104	0.104	0.000	0.000	0.000	0.000
201	A	202	ILE	0	0.021	-0.001	31.285	0.046	0.046	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.026	0.019	35.386	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.783	0.879	37.656	7.054	7.054	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.020	-0.029	36.036	0.210	0.210	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.070	-0.015	33.680	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.019	-0.002	37.540	0.251	0.251	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.815	0.885	38.530	7.755	7.755	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.011	-0.005	42.198	0.176	0.176	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.929	0.961	44.443	6.398	6.398	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.859	0.930	42.799	7.120	7.120	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.043	0.019	47.725	0.056	0.056	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.822	0.902	49.600	6.034	6.034	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.047	-0.016	51.683	0.092	0.092	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.767	-0.876	55.037	-5.328	-5.328	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.923	0.945	51.274	5.980	5.980	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.878	-0.935	58.532	-5.164	-5.164	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.811	0.888	61.554	5.211	5.211	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.918	0.974	57.964	5.435	5.435	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.035	0.026	59.866	0.013	0.013	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.013	-0.013	54.260	-0.080	-0.080	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.808	-0.890	54.478	-5.790	-5.790	0.000	0.000	0.000	0.000
222	A	223	THR	0	0.035	0.006	55.340	-0.063	-0.063	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.035	0.025	53.175	-0.050	-0.050	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.055	-0.016	51.016	-0.152	-0.152	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.034	-0.039	50.429	0.031	0.031	0.000	0.000	0.000	0.000
226	A	227	TRP	0	-0.019	-0.010	43.362	0.060	0.060	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.001	-0.009	43.983	0.156	0.156	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.752	-0.824	39.896	-7.667	-7.667	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.711	-0.822	36.385	-8.262	-8.262	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.114	-0.084	35.954	-0.066	-0.066	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.046	0.040	30.612	0.095	0.095	0.000	0.000	0.000	0.000
232	A	233	PRO	0	0.021	0.010	33.967	0.025	0.025	0.000	0.000	0.000	0.000
233	A	234	MET	0	-0.005	-0.009	33.462	-0.195	-0.195	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.919	0.956	32.191	8.377	8.377	0.000	0.000	0.000	0.000
235	A	236	THR	0	0.002	0.000	28.898	-0.129	-0.129	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.019	0.012	24.560	-0.175	-0.175	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.022	0.008	23.465	0.151	0.151	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.007	-0.001	15.314	-0.235	-0.235	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.006	-0.010	17.639	-0.099	-0.099	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.020	-0.003	11.184	-0.403	-0.403	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.001	0.021	12.935	0.310	0.310	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.026	-0.001	7.788	-1.585	-1.585	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.042	0.020	8.121	2.031	2.031	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.920	0.972	6.798	22.986	22.986	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.945	-0.967	6.224	-37.974	-37.974	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.018	0.003	8.134	1.576	1.576	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.957	0.982	11.672	22.378	22.378	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.722	-0.860	13.479	-18.150	-18.150	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.000	-0.029	10.465	1.369	1.369	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.007	0.010	11.482	-0.366	-0.366	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.026	0.041	12.509	0.771	0.771	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.044	0.008	14.310	0.732	0.732	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.022	0.008	11.892	0.770	0.770	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.065	-0.055	13.931	1.015	1.015	0.000	0.000	0.000	0.000
255	A	256	CYS	0	-0.033	-0.013	16.113	1.126	1.126	0.000	0.000	0.000	0.000
256	A	257	ILE	0	0.032	0.026	18.314	0.610	0.610	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.015	-0.015	14.302	0.586	0.586	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.747	0.875	16.774	15.687	15.687	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.066	-0.031	20.135	1.013	1.013	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.021	0.029	20.046	0.496	0.496	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.869	0.928	22.614	10.673	10.673	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.006	-0.018	25.361	0.031	0.031	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.003	0.010	24.153	-0.206	-0.206	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.018	0.010	27.471	0.264	0.264	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.019	-0.010	24.498	-0.353	-0.353	0.000	0.000	0.000	0.000
266	A	267	GLY	0	-0.024	-0.009	28.512	0.317	0.317	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.039	0.017	30.610	0.041	0.041	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.808	0.882	34.307	7.871	7.871	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.848	-0.912	34.786	-8.727	-8.727	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.009	-0.011	36.812	0.092	0.092	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.072	-0.024	40.131	0.201	0.201	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.035	0.012	38.867	0.041	0.041	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.841	0.941	35.627	7.699	7.699	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.069	0.021	31.833	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.004	0.020	30.569	-0.351	-0.351	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.016	0.002	25.729	0.077	0.077	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.766	-0.832	26.109	-10.809	-10.809	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.042	-0.017	20.792	-0.173	-0.173	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.818	0.867	21.835	11.367	11.367	0.000	0.000	0.000	0.000
280	A	281	TRP	0	-0.002	-0.012	15.638	-0.558	-0.558	0.000	0.000	0.000	0.000
281	A	282	VAL	0	0.048	0.011	16.569	0.041	0.041	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.824	0.906	13.183	20.582	20.582	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.824	-0.899	16.324	-14.830	-14.830	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.091	-0.037	19.902	0.829	0.829	0.000	0.000	0.000	0.000
285	A	286	ILE	-1	-0.972	-0.976	18.481	-14.610	-14.610	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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