FMO DATABASE

FMODB ID: 6ZMRZ

Calculation Name: 1ZMT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (r)-para-nitrostyrene oxide

Ligand 3-letter code: RNO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZMT

Chain ID: A

ChEMBL ID:

UniProt ID: Q93D82

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3180888.346221
FMO2-HF: Nuclear repulsion	3083834.561153
FMO2-HF: Total energy	-97053.785068
FMO2-MP2: Total energy	-97337.51407

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-152.964	-149.449	13.524	-7.806	-9.233	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.909

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	ALA	0	-0.016	-0.007	3.866	1.957	3.261	-0.011	-0.540	-0.754	-0.001
25	A	26	HIS	0	-0.121	-0.060	1.954	-13.211	-14.528	8.054	-2.958	-3.779	0.008
26	A	27	THR	0	-0.010	-0.002	3.638	12.960	13.557	0.000	-0.187	-0.410	0.000
71	A	72	GLN	0	-0.094	-0.073	4.579	7.653	7.723	-0.001	-0.011	-0.059	0.000
73	A	74	ASP	-1	-0.826	-0.889	2.191	-72.159	-69.976	5.442	-3.887	-3.737	-0.047
74	A	75	VAL	0	-0.020	-0.021	2.944	2.310	2.896	0.042	-0.219	-0.408	-0.001
125	A	126	HIS	1	0.804	0.898	4.777	36.757	36.783	-0.001	-0.001	-0.024	0.000
225	A	226	SER	0	-0.060	-0.030	4.745	-4.894	-4.828	-0.001	-0.003	-0.062	0.000
4	A	5	ILE	0	0.032	0.023	6.263	2.171	2.171	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.021	-0.003	9.972	0.334	0.334	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.028	0.020	12.527	0.402	0.402	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.048	-0.041	16.120	0.525	0.525	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.032	0.011	15.436	0.388	0.388	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.835	0.925	17.833	13.431	13.431	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.039	0.027	20.551	1.014	1.014	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.014	0.011	20.075	-0.740	-0.740	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.023	0.021	17.834	0.220	0.220	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.013	0.023	15.932	-1.184	-1.184	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.052	0.028	15.337	-1.539	-1.539	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.016	0.007	15.832	-0.889	-0.889	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.062	-0.053	12.005	-1.215	-1.215	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.015	0.007	11.235	-2.289	-2.289	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.012	0.001	11.073	-2.129	-2.129	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.816	0.902	11.131	22.308	22.308	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.007	-0.011	6.358	-1.721	-1.721	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.000	-0.007	6.861	-4.271	-4.271	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.880	-0.925	8.863	-21.721	-21.721	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.058	-0.028	7.237	1.200	1.200	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.004	0.011	6.050	-3.035	-3.035	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.000	-0.006	5.612	-1.576	-1.576	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.039	0.032	8.636	3.309	3.309	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.083	-0.035	11.066	0.088	0.088	0.000	0.000	0.000	0.000
30	A	31	HIS	0	0.096	0.045	14.325	0.195	0.195	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.755	-0.882	17.211	-14.098	-14.098	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.764	-0.848	20.678	-11.787	-11.787	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.085	-0.060	23.810	0.302	0.302	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.007	-0.014	18.004	0.284	0.284	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.849	0.919	23.013	11.416	11.416	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.042	-0.022	25.445	0.446	0.446	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.842	0.893	25.172	11.649	11.649	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.913	-0.948	25.168	-11.318	-11.318	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.849	-0.940	25.212	-12.210	-12.210	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.068	-0.015	19.554	-0.451	-0.451	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.806	-0.902	21.122	-13.094	-13.094	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.046	0.027	22.563	-0.302	-0.302	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.003	-0.004	16.571	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.011	-0.022	18.010	-0.673	-0.673	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.950	-0.972	18.684	-13.978	-13.978	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.086	-0.044	21.298	0.294	0.294	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.056	-0.028	16.247	-0.237	-0.237	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.069	0.051	15.689	-1.328	-1.328	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.026	-0.025	11.870	-0.744	-0.744	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.044	-0.021	10.795	-3.062	-3.062	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.894	0.950	10.494	25.459	25.459	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.001	0.014	13.163	-0.736	-0.736	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.029	-0.004	14.317	-0.400	-0.400	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.008	-0.017	17.154	0.928	0.928	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.871	-0.937	18.060	-16.219	-16.219	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.003	-0.021	19.239	-0.513	-0.513	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.855	-0.894	21.224	-12.721	-12.721	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.009	-0.015	18.053	-0.820	-0.820	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.010	0.006	16.865	-1.083	-1.083	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.860	-0.943	17.175	-15.105	-15.105	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.011	0.007	14.276	-0.799	-0.799	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.017	-0.019	11.646	-1.795	-1.795	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.897	-0.917	12.672	-20.535	-20.535	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.039	0.021	14.426	-0.911	-0.911	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.019	-0.022	9.064	-1.029	-1.029	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.055	-0.033	10.078	-3.247	-3.247	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.036	-0.043	10.963	-0.703	-0.703	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.067	-0.010	12.369	0.416	0.416	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.016	-0.032	7.276	-0.528	-0.528	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.001	0.021	6.622	-6.190	-6.190	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.036	0.015	6.198	-3.718	-3.718	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.015	0.017	5.725	0.785	0.785	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.002	-0.006	9.052	0.895	0.895	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.009	-0.038	11.500	0.432	0.432	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.010	-0.019	15.044	1.079	1.079	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.804	-0.860	17.038	-15.231	-15.231	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.005	-0.008	20.316	0.285	0.285	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.046	0.008	23.745	0.081	0.081	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.012	0.007	27.465	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.046	-0.007	30.085	0.242	0.242	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.830	-0.893	33.122	-7.923	-7.923	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.032	-0.015	34.291	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.008	-0.029	38.254	0.147	0.147	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.021	-0.007	40.634	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.006	-0.003	39.763	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.875	-0.929	42.476	-6.697	-6.697	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.801	0.879	43.963	6.649	6.649	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.006	0.011	36.582	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.003	0.008	40.074	0.188	0.188	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.027	-0.033	38.435	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.805	-0.903	36.735	-8.347	-8.347	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.791	-0.879	35.090	-8.456	-8.456	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.073	-0.040	32.231	-0.237	-0.237	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.849	0.906	32.321	7.970	7.970	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.036	0.024	31.031	-0.314	-0.314	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.003	0.001	29.138	-0.402	-0.402	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.005	-0.015	27.641	-0.431	-0.431	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.906	-0.957	26.485	-11.813	-11.813	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.003	-0.005	25.022	-0.542	-0.542	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.045	-0.029	23.170	-0.581	-0.581	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.041	-0.028	22.970	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.017	0.002	22.719	-0.496	-0.496	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.884	0.938	20.007	13.466	13.466	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.024	0.019	17.965	-0.631	-0.631	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.034	-0.012	17.926	-0.762	-0.762	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.011	0.001	19.395	-0.435	-0.435	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.005	0.006	15.209	-0.479	-0.479	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.003	-0.007	14.507	-1.221	-1.221	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.060	-0.029	15.579	-0.257	-0.257	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.008	0.009	16.090	0.089	0.089	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.014	0.012	9.910	-0.548	-0.548	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.040	0.010	12.044	-1.106	-1.106	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.030	-0.016	13.847	-0.367	-0.367	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.036	0.018	9.012	-2.107	-2.107	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.008	0.015	7.254	0.309	0.309	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.918	0.960	10.372	15.794	15.794	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.868	0.940	13.367	18.595	18.595	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.785	0.886	6.666	35.365	35.365	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.927	0.983	11.271	16.751	16.751	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.046	0.026	6.996	-0.369	-0.369	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.054	0.023	6.115	-1.133	-1.133	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.027	0.017	7.682	-1.260	-1.260	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.007	0.006	9.525	1.333	1.333	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.006	0.002	12.458	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.002	0.006	14.340	0.252	0.252	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.000	-0.040	17.722	0.525	0.525	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.008	-0.013	21.168	0.443	0.443	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.008	0.000	24.220	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.016	-0.005	26.394	0.343	0.343	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.046	-0.028	26.433	0.328	0.328	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.031	0.002	28.178	0.222	0.222	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.003	0.000	30.168	0.282	0.282	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.031	-0.012	32.760	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	139	TRP	0	0.009	0.011	31.204	0.186	0.186	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.870	0.917	36.323	7.029	7.029	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.879	-0.938	38.598	-7.260	-7.260	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.064	0.054	31.849	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.019	0.011	33.918	-0.307	-0.307	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.016	0.028	33.600	-0.287	-0.287	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.096	0.044	26.038	-0.412	-0.412	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.015	-0.018	28.855	-0.405	-0.405	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.025	-0.027	29.299	-0.275	-0.275	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.054	0.039	27.615	-0.199	-0.199	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.853	0.923	21.576	12.420	12.420	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.028	0.018	24.601	-0.427	-0.427	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.006	0.013	25.932	-0.180	-0.180	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.025	0.011	21.364	-0.286	-0.286	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.062	-0.022	21.145	-0.677	-0.677	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.018	-0.014	21.806	-0.231	-0.231	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.010	0.001	20.047	-0.086	-0.086	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.038	0.023	17.456	-0.338	-0.338	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.047	-0.031	18.486	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.019	0.015	20.969	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.040	0.017	16.701	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.059	-0.041	16.990	-0.293	-0.293	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.871	0.941	18.029	12.527	12.527	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.897	-0.947	18.837	-14.146	-14.146	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.012	-0.017	13.982	-0.257	-0.257	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.026	0.021	15.175	-1.015	-1.015	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.945	-0.972	16.850	-14.059	-14.059	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.104	-0.063	14.520	-0.265	-0.265	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.057	-0.027	11.049	-0.519	-0.519	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.020	-0.003	10.078	-2.090	-2.090	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.039	-0.011	9.697	1.397	1.397	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.001	0.008	11.194	-1.436	-1.436	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.034	0.006	10.155	1.013	1.013	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.011	0.012	15.043	-0.218	-0.218	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.013	0.014	13.747	0.605	0.605	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.068	0.038	17.949	0.023	0.023	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.043	-0.011	20.256	0.503	0.503	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.006	-0.007	23.071	0.310	0.310	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.031	0.018	26.406	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.005	0.014	20.265	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	HIS	0	-0.062	-0.048	24.657	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.010	0.000	23.667	-0.503	-0.503	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.916	-0.971	22.652	-13.990	-13.990	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.851	-0.917	26.046	-10.919	-10.919	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.027	-0.012	24.703	0.384	0.384	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.022	-0.016	26.734	0.117	0.117	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.007	0.011	24.882	0.355	0.355	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.014	-0.024	24.166	-0.569	-0.569	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.082	-0.042	27.212	0.575	0.575	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.051	0.048	28.336	-0.242	-0.242	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.014	-0.015	29.272	0.189	0.189	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.835	-0.856	31.173	-8.722	-8.722	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.004	-0.014	33.773	-0.111	-0.111	0.000	0.000	0.000	0.000
191	A	192	TRP	0	0.012	-0.012	31.838	0.338	0.338	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.883	0.947	29.311	10.178	10.178	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.040	-0.042	33.900	0.096	0.096	0.000	0.000	0.000	0.000
194	A	195	ASN	0	0.010	0.014	37.344	0.183	0.183	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.017	0.002	39.233	-0.141	-0.141	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.820	-0.903	40.850	-7.307	-7.307	0.000	0.000	0.000	0.000
197	A	198	HIS	1	0.853	0.916	36.167	8.168	8.168	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.038	0.019	35.853	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.033	-0.020	37.260	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.007	-0.001	35.066	0.172	0.172	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.019	0.004	32.129	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.875	0.955	34.575	8.140	8.140	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.859	0.924	36.912	7.366	7.366	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.012	0.007	33.406	0.023	0.023	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.011	-0.011	30.438	-0.230	-0.230	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.045	0.014	31.724	0.194	0.194	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.065	-0.037	27.133	0.094	0.094	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.065	-0.026	31.498	0.051	0.051	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.766	0.840	25.147	11.731	11.731	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.017	0.011	27.609	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.009	0.013	24.234	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.004	-0.042	22.265	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.059	0.002	19.084	-1.263	-1.263	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.819	0.905	15.553	17.920	17.920	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.759	-0.833	17.238	-13.561	-13.561	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.021	0.004	15.262	-0.447	-0.447	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.072	0.030	13.671	-0.912	-0.912	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.821	-0.894	12.581	-21.814	-21.814	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.038	-0.005	13.024	-0.959	-0.959	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.010	-0.005	9.817	-0.891	-0.891	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.043	0.013	8.304	-2.198	-2.198	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.032	-0.015	8.337	-2.046	-2.046	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.022	-0.002	9.947	-0.798	-0.798	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.006	-0.003	5.164	-0.847	-0.847	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.005	-0.001	6.392	-2.055	-2.055	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.067	-0.036	8.250	2.459	2.459	0.000	0.000	0.000	0.000
228	A	229	CYS	0	-0.050	-0.027	11.410	2.263	2.263	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.749	-0.863	9.975	-25.840	-25.840	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.041	-0.026	12.702	0.789	0.789	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.015	0.001	15.354	0.980	0.980	0.000	0.000	0.000	0.000
232	A	233	THR	0	0.024	0.010	14.877	-0.112	-0.112	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.008	0.002	16.083	0.893	0.893	0.000	0.000	0.000	0.000
234	A	235	GLN	0	-0.090	-0.034	17.632	0.877	0.877	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.017	0.005	18.170	-0.596	-0.596	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.008	-0.001	15.985	0.511	0.511	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.045	0.015	20.455	-0.233	-0.233	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.004	0.016	19.129	0.357	0.357	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.029	-0.008	22.311	0.007	0.007	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.022	0.016	25.625	0.411	0.411	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.022	0.000	27.589	0.350	0.350	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.042	0.011	29.342	0.348	0.348	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.068	-0.029	29.952	-0.279	-0.279	0.000	0.000	0.000	0.000
244	A	245	MET	0	0.029	0.012	33.450	0.056	0.056	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.047	-0.026	36.187	0.083	0.083	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.849	-0.893	39.401	-7.046	-7.046	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.849	0.899	42.965	7.074	7.074	0.000	0.000	0.000	0.000
248	A	249	TRP	0	0.015	0.000	45.535	0.101	0.101	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.037	-0.002	49.291	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.009	0.002	51.887	0.080	0.080	0.000	0.000	0.000	0.000
251	A	252	MET	0	-0.073	-0.022	46.991	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	PRO	-1	-0.839	-0.889	45.067	-7.005	-7.005	0.000	0.000	0.000	0.000

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