FMO DATABASE

FMODB ID: 2RZGR

Calculation Name: 1CNZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | manganese (ii) ion

Ligand 3-letter code: SO4 | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CNZ

Chain ID: A

ChEMBL ID:

UniProt ID: P37412

Base Structure: X-ray

Registration Date: 2025-10-05

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	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5702806.739867
FMO2-HF: Nuclear repulsion	5563082.693855
FMO2-HF: Total energy	-139724.046012
FMO2-MP2: Total energy	-140128.368661

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:MET)

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

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.
-213.939	-205.522	1.953	-5.517	-4.852	-0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.918

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	LYS	1	0.910	0.947	3.813	27.994	30.272	-0.036	-1.047	-1.196	-0.003
35	A	35	ASP	-1	-0.933	-0.949	2.826	-69.550	-68.373	0.222	-0.603	-0.795	-0.006
36	A	36	MET	0	-0.050	-0.025	2.184	-34.521	-29.744	1.768	-3.858	-2.687	-0.058
37	A	37	ARG	1	0.884	0.939	4.793	44.082	44.267	-0.001	-0.009	-0.174	0.000
4	A	4	ASN	0	-0.093	-0.030	6.483	2.622	2.622	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.044	0.020	6.880	-0.282	-0.282	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.001	-0.001	11.138	-1.043	-1.043	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.025	0.009	13.867	0.424	0.424	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.024	0.014	16.951	0.343	0.343	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.003	-0.011	19.105	0.086	0.086	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.008	-0.007	21.712	0.542	0.542	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.018	0.002	24.842	0.215	0.215	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.029	0.020	26.832	0.184	0.184	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.759	-0.865	30.478	-9.152	-9.152	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.022	-0.023	32.905	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.018	-0.003	31.410	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.009	0.031	28.904	-0.319	-0.319	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.011	-0.022	27.280	-0.528	-0.528	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.791	-0.888	26.814	-9.999	-9.999	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.012	0.001	26.355	-0.345	-0.345	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.019	0.007	22.343	-0.883	-0.883	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.014	-0.002	21.941	-0.777	-0.777	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.020	-0.001	21.622	-0.953	-0.953	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.018	0.011	19.693	-0.702	-0.702	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.033	-0.023	17.507	-1.173	-1.173	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.787	0.900	16.852	11.819	11.819	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.012	0.001	16.119	-0.900	-0.900	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.025	-0.007	12.874	-1.477	-1.477	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.879	-0.924	12.062	-23.813	-23.813	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.017	0.011	12.046	-1.663	-1.663	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.014	0.002	9.271	-1.387	-1.387	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.762	0.851	7.722	19.520	19.520	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.041	-0.025	7.088	-5.695	-5.695	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.850	0.945	8.209	27.415	27.415	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.014	0.002	6.278	0.803	0.803	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.082	0.034	7.018	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.014	-0.006	10.285	1.665	1.665	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.027	0.009	13.529	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.037	-0.016	16.866	0.131	0.131	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.027	0.018	20.483	0.334	0.334	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.008	-0.007	22.167	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.796	-0.864	26.667	-10.211	-10.211	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.033	-0.031	28.970	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.035	0.011	31.292	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.043	-0.025	34.530	0.170	0.170	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.015	0.005	31.779	0.178	0.178	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.034	-0.009	33.104	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.007	-0.007	34.963	0.179	0.179	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.837	-0.900	37.572	-7.933	-7.933	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.061	-0.039	33.454	0.398	0.398	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.085	-0.050	32.917	0.188	0.188	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.009	0.018	37.801	0.109	0.109	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.092	-0.055	37.292	0.267	0.267	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.010	0.019	36.301	-0.205	-0.205	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.013	-0.002	30.313	-0.339	-0.339	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.009	0.021	31.811	0.176	0.176	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.926	0.969	31.597	9.241	9.241	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.053	0.023	28.844	-0.258	-0.258	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.008	-0.011	27.284	-0.479	-0.479	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.018	0.003	26.749	-0.449	-0.449	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.857	-0.950	26.184	-10.974	-10.974	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.002	-0.013	23.267	-0.518	-0.518	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.070	-0.040	22.069	-0.764	-0.764	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.900	-0.944	22.237	-12.079	-12.079	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.086	-0.028	19.314	-0.775	-0.775	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.035	-0.007	17.541	-0.950	-0.950	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.803	-0.896	13.541	-23.165	-23.165	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.012	-0.010	16.765	0.333	0.333	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.013	-0.008	18.624	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.001	0.004	18.259	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.001	-0.017	21.242	0.309	0.309	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.062	0.044	24.998	-0.153	-0.153	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.026	-0.015	27.132	0.100	0.100	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.027	-0.013	30.870	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.005	0.001	33.809	0.134	0.134	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.043	0.026	37.374	-0.178	-0.178	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.036	0.005	40.184	0.059	0.059	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.767	0.886	40.496	8.003	8.003	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.023	-0.006	37.511	0.065	0.065	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.834	-0.909	41.815	-7.568	-7.568	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.125	-0.080	44.865	0.287	0.287	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.015	0.016	42.865	0.132	0.132	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.051	0.031	46.333	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.037	0.012	44.613	-0.182	-0.182	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.939	-0.983	42.340	-7.247	-7.247	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.048	-0.029	41.277	-0.170	-0.170	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.035	-0.009	41.207	-0.228	-0.228	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.010	-0.004	36.697	-0.183	-0.183	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.892	-0.943	35.734	-8.923	-8.923	0.000	0.000	0.000	0.000
92	A	92	ARG	1	1.040	1.013	35.691	7.942	7.942	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.027	-0.026	36.940	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.007	0.012	32.165	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.052	0.020	30.699	-0.224	-0.224	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.031	-0.015	32.745	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.055	-0.035	33.977	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.051	0.034	27.795	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.986	0.994	29.622	9.617	9.617	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.942	0.980	31.056	8.500	8.500	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.132	-0.068	28.463	0.303	0.303	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.021	0.007	24.727	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.934	0.966	27.135	9.989	9.989	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.023	0.005	25.255	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.012	-0.020	27.715	0.206	0.206	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.037	0.016	27.435	0.466	0.466	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.055	-0.026	27.677	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.019	-0.007	24.580	0.322	0.322	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.845	0.901	27.373	9.414	9.414	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.031	-0.003	25.873	0.382	0.382	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.010	0.002	29.180	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.945	0.982	27.933	11.372	11.372	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.013	0.008	33.105	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.000	-0.008	27.664	-0.275	-0.275	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.044	0.004	33.489	0.031	0.031	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.032	-0.005	34.656	-0.205	-0.205	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.028	-0.015	33.252	0.043	0.043	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.783	-0.898	37.428	-8.265	-8.265	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.057	-0.024	40.380	0.164	0.164	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.007	-0.013	38.641	0.185	0.185	0.000	0.000	0.000	0.000
121	A	121	CYS	0	-0.047	0.020	40.376	0.046	0.046	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.032	-0.008	41.350	0.190	0.190	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.010	-0.003	42.752	0.204	0.204	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.863	0.909	45.609	6.355	6.355	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.062	0.015	45.925	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.836	-0.902	45.672	-6.653	-6.653	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.024	-0.005	44.150	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.012	0.002	42.003	-0.169	-0.169	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.020	-0.016	41.154	-0.200	-0.200	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.088	-0.038	42.099	-0.072	-0.072	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.003	0.022	38.279	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.006	-0.023	35.966	0.162	0.162	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.813	-0.904	30.660	-10.788	-10.788	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.005	0.008	33.228	0.115	0.115	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.001	0.006	27.902	-0.319	-0.319	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.047	-0.011	31.333	0.340	0.340	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.028	0.003	30.128	-0.393	-0.393	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.821	0.919	32.208	9.420	9.420	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.734	-0.834	32.657	-9.529	-9.529	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.025	-0.007	30.372	0.248	0.248	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.085	-0.073	32.137	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.023	0.011	35.118	0.144	0.144	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.026	0.015	38.545	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.001	-0.020	41.717	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.006	0.021	37.880	0.046	0.046	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.051	-0.035	35.908	0.067	0.067	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.014	0.011	41.283	0.067	0.067	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.065	-0.035	44.034	0.234	0.234	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.022	-0.001	47.009	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.791	0.875	43.854	7.305	7.305	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.005	0.008	49.014	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.868	0.920	51.220	5.873	5.873	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.853	-0.912	54.879	-5.519	-5.519	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.043	0.026	58.335	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.015	-0.019	61.761	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.029	0.022	63.957	0.061	0.061	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.002	-0.010	64.670	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.040	-0.029	64.272	0.023	0.023	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.896	-0.909	59.557	-5.505	-5.505	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.829	0.906	57.674	5.533	5.533	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.022	-0.001	53.144	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.046	-0.022	51.818	0.073	0.073	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.792	-0.877	47.136	-6.967	-6.967	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.015	-0.017	47.486	0.132	0.132	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.825	-0.910	43.557	-7.780	-7.780	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.055	-0.029	44.292	0.108	0.108	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.019	-0.032	38.110	-0.082	-0.082	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.072	-0.042	40.088	0.355	0.355	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.947	0.971	39.948	7.351	7.351	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.041	0.009	34.925	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.821	-0.900	35.469	-8.717	-8.717	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.009	0.011	35.547	-0.203	-0.203	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.877	-0.961	35.614	-8.593	-8.593	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.834	0.919	31.047	9.839	9.839	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.004	0.003	31.180	-0.321	-0.321	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.041	0.011	32.676	-0.112	-0.112	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.885	0.945	27.673	11.148	11.148	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.020	0.013	26.577	-0.191	-0.191	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.045	0.044	29.121	-0.228	-0.228	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.049	0.010	31.619	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.862	-0.915	26.605	-11.772	-11.772	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.050	-0.029	27.183	-0.544	-0.544	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.019	0.011	28.223	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.788	0.867	28.972	10.159	10.159	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.877	0.947	22.318	13.155	13.155	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.764	0.886	26.963	10.358	10.358	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.818	0.889	29.686	9.245	9.245	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.827	0.924	30.167	10.432	10.432	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.882	0.939	34.407	8.079	8.079	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.016	0.013	34.538	-0.194	-0.194	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.026	-0.019	37.003	0.356	0.356	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.014	0.017	39.001	-0.227	-0.227	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.003	-0.005	40.210	0.234	0.234	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.765	-0.869	42.279	-7.063	-7.063	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.875	0.906	45.096	6.420	6.420	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.002	-0.019	48.211	0.136	0.136	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.033	-0.012	50.024	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.027	-0.016	52.594	0.141	0.141	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.006	0.014	48.265	0.043	0.043	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.066	0.014	49.973	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.008	0.002	45.551	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.023	0.012	45.501	-0.172	-0.172	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.003	0.014	46.422	-0.097	-0.097	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.006	0.010	44.415	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.005	0.002	37.279	-0.122	-0.122	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.882	0.911	42.587	6.726	6.726	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.966	-0.975	44.686	-6.945	-6.945	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.005	0.001	39.388	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.022	0.009	38.676	-0.185	-0.185	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.036	-0.018	40.128	-0.136	-0.136	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.893	-0.932	41.075	-7.779	-7.779	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.050	0.024	35.226	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.031	0.018	37.109	-0.193	-0.193	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.779	0.886	38.783	7.760	7.760	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.039	-0.007	33.256	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.118	-0.092	30.062	-0.260	-0.260	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.042	0.025	35.879	0.072	0.072	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.816	-0.880	33.355	-9.532	-9.532	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.059	-0.030	33.796	-0.147	-0.147	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.841	-0.898	36.857	-7.536	-7.536	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.019	-0.011	38.912	-0.199	-0.199	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.003	0.008	40.914	0.249	0.249	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.013	-0.032	42.170	-0.186	-0.186	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.063	-0.016	44.299	0.193	0.193	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.033	-0.014	45.273	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.074	0.041	43.468	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.798	-0.877	46.066	-6.487	-6.487	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.022	48.700	0.093	0.093	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.026	0.001	43.096	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.001	0.001	44.576	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	231	MET	0	-0.044	-0.020	45.912	0.055	0.055	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.019	-0.014	45.369	0.018	0.018	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.001	0.005	39.708	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.019	0.017	43.316	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.881	0.940	45.962	6.549	6.549	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.857	-0.923	44.160	-7.246	-7.246	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.045	0.039	39.783	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.030	-0.039	39.663	-0.238	-0.238	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.098	-0.054	39.801	-0.105	-0.105	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.012	-0.013	38.165	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.768	-0.877	32.808	-10.031	-10.031	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.027	-0.004	31.657	-0.280	-0.280	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.006	0.006	34.206	0.311	0.311	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.017	0.019	34.696	-0.242	-0.242	0.000	0.000	0.000	0.000
245	A	245	CYS	0	-0.044	-0.024	36.161	0.310	0.310	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.061	0.030	37.018	-0.254	-0.254	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.011	-0.011	36.789	-0.104	-0.104	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.027	0.014	38.530	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.029	-0.027	41.543	0.074	0.074	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.060	0.000	37.314	0.021	0.021	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.886	-0.919	36.928	-8.650	-8.650	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.017	0.006	38.641	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.042	0.011	39.398	-0.040	-0.040	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.033	0.019	33.479	-0.129	-0.129	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.801	-0.877	35.794	-9.080	-9.080	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.879	-0.947	37.793	-7.435	-7.435	0.000	0.000	0.000	0.000
257	A	257	CYS	0	-0.049	-0.037	35.635	0.021	0.021	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.025	0.010	34.462	-0.118	-0.118	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.017	0.013	35.715	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.024	-0.016	38.471	0.073	0.073	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.023	-0.016	33.872	0.022	0.022	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.000	0.004	37.025	0.018	0.018	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.011	-0.016	33.026	0.047	0.047	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.032	0.010	32.575	-0.248	-0.248	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.015	0.015	31.314	-0.260	-0.260	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.032	-0.015	28.226	-0.405	-0.405	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.028	0.004	28.030	-0.279	-0.279	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.002	0.014	24.392	0.093	0.093	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.052	-0.043	26.202	0.455	0.455	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.027	0.013	23.254	-0.539	-0.539	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.008	0.003	24.896	0.623	0.623	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.047	0.019	20.883	-0.316	-0.316	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.022	-0.020	23.621	0.277	0.277	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.927	-0.965	24.312	-11.251	-11.251	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.040	-0.015	21.093	-0.363	-0.363	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.030	0.032	19.629	-0.806	-0.806	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.016	0.040	19.337	-0.560	-0.560	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	-0.006	20.536	0.804	0.804	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.055	-0.006	21.449	-0.452	-0.452	0.000	0.000	0.000	0.000
280	A	280	TYR	0	-0.041	-0.027	19.360	0.434	0.434	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.850	-0.918	23.003	-11.389	-11.389	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.005	0.002	25.652	-0.142	-0.142	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.026	-0.022	27.639	0.240	0.240	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.005	0.003	30.593	0.393	0.393	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.033	0.011	32.105	-0.207	-0.207	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.026	-0.043	33.740	-0.042	-0.042	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.014	0.006	34.789	0.031	0.031	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.046	0.006	37.125	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.910	-0.936	39.273	-7.496	-7.496	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.044	-0.037	35.261	0.124	0.124	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.011	0.013	35.275	-0.193	-0.193	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.021	-0.012	34.616	0.252	0.252	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.822	0.908	35.689	7.959	7.959	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.020	-0.027	30.775	-0.062	-0.062	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.007	0.006	33.411	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.004	0.014	31.195	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.025	0.010	29.163	-0.611	-0.611	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.030	0.009	24.867	-0.045	-0.045	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.023	0.017	24.772	-0.571	-0.571	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.013	0.017	24.503	-0.514	-0.514	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.001	-0.018	22.451	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.032	0.026	19.483	-0.750	-0.750	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.024	0.007	19.760	-0.926	-0.926	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.062	-0.040	20.984	-0.398	-0.398	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.014	0.003	14.833	-0.495	-0.495	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.022	0.019	16.421	-1.316	-1.316	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.032	-0.026	16.848	-0.690	-0.690	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.014	0.011	14.986	-0.475	-0.475	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.021	-0.025	10.913	-1.057	-1.057	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.735	0.823	13.261	16.104	16.104	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.066	-0.038	15.385	0.034	0.034	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.012	-0.011	16.226	0.796	0.796	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.081	-0.041	11.003	-0.572	-0.572	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.957	-0.968	10.180	-30.310	-30.310	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.034	0.031	9.176	-1.837	-1.837	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.052	0.010	10.382	2.732	2.732	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.882	-0.917	8.045	-33.016	-33.016	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.032	0.008	9.577	1.656	1.656	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.028	-0.012	11.485	1.842	1.842	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.011	-0.031	14.700	1.703	1.703	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.014	-0.007	13.633	1.148	1.148	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.003	0.007	14.630	0.998	0.998	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.801	-0.862	17.382	-15.097	-15.097	0.000	0.000	0.000	0.000
324	A	324	GLN	0	-0.023	-0.016	18.697	1.120	1.120	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.041	0.040	18.772	0.742	0.742	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.006	-0.012	20.710	0.785	0.785	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.070	-0.048	23.023	1.071	1.071	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.780	0.881	21.988	14.064	14.064	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.020	0.015	24.890	0.528	0.528	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.055	-0.039	26.719	0.587	0.587	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.931	-0.966	27.288	-11.012	-11.012	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.797	-0.864	26.933	-11.418	-11.418	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.054	-0.019	30.768	0.317	0.317	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.004	0.005	28.608	0.296	0.296	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.814	0.908	31.195	9.624	9.624	0.000	0.000	0.000	0.000
336	A	336	THR	0	0.024	0.012	30.397	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.032	-0.006	33.121	0.221	0.221	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.800	-0.876	33.702	-9.357	-9.357	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.008	-0.020	32.474	0.213	0.213	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.028	0.027	36.149	0.008	0.008	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.802	0.896	38.015	7.819	7.819	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.034	-0.005	39.598	0.236	0.236	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.040	-0.026	40.221	-0.066	-0.066	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.013	-0.019	38.639	-0.090	-0.090	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.004	0.019	35.777	-0.191	-0.191	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.004	0.007	30.005	0.093	0.093	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.007	-0.015	31.377	0.037	0.037	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.027	-0.048	27.807	-0.187	-0.187	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.799	-0.885	26.923	-11.827	-11.827	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.783	-0.878	26.161	-12.001	-12.001	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.008	0.011	26.188	-0.402	-0.402	0.000	0.000	0.000	0.000
352	A	352	GLY	0	-0.004	-0.015	23.283	-0.484	-0.484	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.884	-0.939	21.895	-13.574	-13.574	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.048	-0.018	22.223	-0.528	-0.528	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.010	-0.001	19.430	-0.518	-0.518	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.011	-0.012	17.771	-0.905	-0.905	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.829	0.914	17.397	11.692	11.692	0.000	0.000	0.000	0.000
358	A	358	TYR	0	-0.054	-0.077	18.651	-0.664	-0.664	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.022	-0.001	13.622	-0.643	-0.643	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.014	-0.020	13.991	-1.402	-1.402	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.916	-0.939	15.072	-14.733	-14.733	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.060	-0.024	15.038	0.067	0.067	0.000	0.000	0.000	0.000
363	A	363	VAL	-1	-0.861	-0.923	16.101	-15.852	-15.852	0.000	0.000	0.000	0.000

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