FMO DATABASE

FMODB ID: 2MY2R

Calculation Name: 4ZK0-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZK0

Chain ID: A

ChEMBL ID:

UniProt ID: P29508

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	374
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6755434.318892
FMO2-HF: Nuclear repulsion	6605621.756649
FMO2-HF: Total energy	-149812.562243
FMO2-MP2: Total energy	-150253.249013

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-178.734	-174.134	19.93	-12.802	-11.728	-0.122

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.901

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	5	SER	0	0.022	-0.009	2.971	-0.063	2.639	0.125	-1.303	-1.524	0.006
4	A	6	GLU	-1	-0.856	-0.921	1.801	-128.979	-129.150	19.788	-10.724	-8.893	-0.123
5	A	7	ALA	0	-0.003	0.012	4.305	8.278	8.513	-0.001	-0.062	-0.172	0.000
60	A	62	VAL	0	-0.088	-0.033	3.290	-17.114	-16.004	0.014	-0.507	-0.617	-0.004
61	A	63	THR	0	-0.018	-0.006	3.681	5.320	5.549	-0.001	-0.028	-0.200	0.000
62	A	64	GLU	-2	-1.886	-1.943	4.987	-65.201	-65.111	-0.001	-0.001	-0.087	0.000
68	A	84	GLN	0	-0.052	-0.025	3.709	-3.292	-2.887	0.006	-0.177	-0.235	-0.001
6	A	8	ASN	0	0.034	0.007	6.062	7.982	7.982	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.007	-0.026	6.988	4.984	4.984	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.888	0.948	5.672	47.239	47.239	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.076	0.031	9.873	3.194	3.194	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.021	0.008	11.760	1.972	1.972	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.029	0.021	12.403	1.684	1.684	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.854	-0.912	13.848	-20.964	-20.964	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.035	-0.024	15.719	1.547	1.547	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.007	0.011	17.558	1.255	1.255	0.000	0.000	0.000	0.000
15	A	17	GLN	0	0.022	-0.001	18.483	1.866	1.866	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.001	0.013	20.308	1.562	1.562	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.030	0.001	19.746	0.756	0.756	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.829	0.900	22.365	13.898	13.898	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.821	0.916	24.222	13.497	13.497	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.042	-0.019	27.204	0.324	0.324	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.827	0.923	25.555	11.559	11.559	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.875	-0.934	28.261	-10.099	-10.099	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.017	-0.013	30.797	0.095	0.095	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.015	0.020	27.573	-0.420	-0.420	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.006	0.009	21.778	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.023	-0.005	21.678	-0.127	-0.127	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.054	0.019	16.158	0.711	0.711	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.052	0.066	15.581	-1.148	-1.148	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.027	-0.011	11.921	0.500	0.500	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.059	0.031	9.155	-0.606	-0.606	0.000	0.000	0.000	0.000
31	A	33	SER	-1	-0.746	-0.822	12.636	-16.524	-16.524	0.000	0.000	0.000	0.000
32	A	34	ILE	0	0.013	0.008	15.837	0.281	0.281	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.044	-0.041	9.955	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.014	-0.013	13.374	-0.516	-0.516	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.018	-0.017	14.124	0.521	0.521	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.031	0.005	15.758	0.621	0.621	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.030	0.021	13.732	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.037	-0.005	14.427	0.642	0.642	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.013	0.016	17.728	0.843	0.843	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.021	-0.002	12.957	0.434	0.434	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.084	-0.042	16.240	0.207	0.207	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.029	0.007	17.629	0.622	0.622	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.043	-0.012	19.110	0.707	0.707	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.895	0.954	20.706	13.165	13.165	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.825	-0.918	21.497	-13.215	-13.215	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.005	-0.002	19.990	-1.367	-1.367	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.044	0.039	20.141	-0.415	-0.415	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.038	0.009	17.267	-0.744	-0.744	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.028	-0.024	15.562	-1.641	-1.641	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.032	-0.022	15.503	-1.168	-1.168	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.038	0.014	14.718	-0.811	-0.811	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.863	0.919	11.736	19.581	19.581	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.968	0.989	11.079	16.376	16.376	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.011	0.010	12.311	-1.294	-1.294	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.014	-0.011	11.009	-0.307	-0.307	0.000	0.000	0.000	0.000
56	A	58	HIS	0	0.000	-0.008	7.535	-6.185	-6.185	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.001	-0.021	6.643	-5.376	-5.376	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.891	-0.942	7.744	-29.856	-29.856	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.052	-0.029	5.117	-1.385	-1.385	0.000	0.000	0.000	0.000
63	A	79	GLY	0	0.036	0.005	12.257	-0.345	-0.345	0.000	0.000	0.000	0.000
64	A	80	ASN	0	0.063	0.038	7.604	1.402	1.402	0.000	0.000	0.000	0.000
65	A	81	VAL	0	0.067	0.031	7.246	-0.666	-0.666	0.000	0.000	0.000	0.000
66	A	82	HIS	0	0.057	0.057	8.243	-0.524	-0.524	0.000	0.000	0.000	0.000
67	A	83	HIS	0	-0.026	-0.029	10.079	2.097	2.097	0.000	0.000	0.000	0.000
69	A	85	PHE	0	0.056	0.015	7.648	0.183	0.183	0.000	0.000	0.000	0.000
70	A	86	GLN	0	0.033	0.043	9.669	0.725	0.725	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.900	0.966	8.492	24.527	24.527	0.000	0.000	0.000	0.000
72	A	88	LEU	0	0.023	0.012	5.305	1.125	1.125	0.000	0.000	0.000	0.000
73	A	89	LEU	0	0.002	0.009	9.313	1.085	1.085	0.000	0.000	0.000	0.000
74	A	90	THR	0	-0.062	-0.038	12.695	1.654	1.654	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.892	-0.939	10.092	-19.906	-19.906	0.000	0.000	0.000	0.000
76	A	92	PHE	0	-0.033	-0.037	8.659	0.331	0.331	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.031	-0.004	13.887	1.327	1.327	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.877	0.936	17.057	15.279	15.279	0.000	0.000	0.000	0.000
79	A	95	SER	0	0.055	0.019	18.679	0.103	0.103	0.000	0.000	0.000	0.000
80	A	96	THR	0	-0.109	-0.049	21.935	-0.114	-0.114	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.814	-0.905	23.940	-10.492	-10.492	0.000	0.000	0.000	0.000
82	A	98	ALA	0	-0.032	-0.021	23.716	0.259	0.259	0.000	0.000	0.000	0.000
83	A	99	TYR	0	-0.054	-0.071	17.920	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	100	GLU	-1	-0.856	-0.919	22.429	-11.650	-11.650	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.070	-0.040	14.629	-0.317	-0.317	0.000	0.000	0.000	0.000
86	A	102	LYS	1	0.903	0.973	19.255	12.031	12.031	0.000	0.000	0.000	0.000
87	A	103	ILE	0	-0.028	-0.024	14.093	-0.339	-0.339	0.000	0.000	0.000	0.000
88	A	104	ALA	0	0.019	0.027	17.938	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	105	ASN	0	0.036	0.014	15.869	-0.168	-0.168	0.000	0.000	0.000	0.000
90	A	106	LYS	1	0.808	0.902	20.194	11.091	11.091	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.027	0.020	23.620	-0.318	-0.318	0.000	0.000	0.000	0.000
92	A	108	PHE	0	-0.003	-0.003	25.697	0.378	0.378	0.000	0.000	0.000	0.000
93	A	109	GLY	0	0.032	0.013	29.216	-0.182	-0.182	0.000	0.000	0.000	0.000
94	A	110	GLU	-1	-0.756	-0.863	31.240	-8.108	-8.108	0.000	0.000	0.000	0.000
95	A	111	LYS	1	0.848	0.902	34.817	7.620	7.620	0.000	0.000	0.000	0.000
96	A	112	THR	0	-0.097	-0.066	36.821	0.063	0.063	0.000	0.000	0.000	0.000
97	A	113	TYR	0	-0.016	-0.012	30.838	0.156	0.156	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.016	-0.001	33.394	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	115	PHE	0	-0.005	-0.020	27.713	-0.201	-0.201	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.028	-0.003	26.154	0.269	0.269	0.000	0.000	0.000	0.000
101	A	117	GLN	0	-0.024	-0.017	27.094	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.843	-0.949	24.116	-11.468	-11.468	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.018	-0.016	20.472	-0.321	-0.321	0.000	0.000	0.000	0.000
104	A	120	LEU	0	0.018	0.002	22.460	-0.499	-0.499	0.000	0.000	0.000	0.000
105	A	121	ASP	-1	-0.830	-0.908	23.726	-11.554	-11.554	0.000	0.000	0.000	0.000
106	A	122	ALA	0	-0.018	-0.002	18.764	-0.516	-0.516	0.000	0.000	0.000	0.000
107	A	123	ILE	0	0.002	0.000	18.578	-0.868	-0.868	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.875	0.952	19.264	10.994	10.994	0.000	0.000	0.000	0.000
109	A	125	LYS	1	0.829	0.927	16.413	16.637	16.637	0.000	0.000	0.000	0.000
110	A	126	PHE	0	-0.056	-0.042	13.982	-0.419	-0.419	0.000	0.000	0.000	0.000
111	A	127	TYR	0	0.017	-0.022	12.760	-1.242	-1.242	0.000	0.000	0.000	0.000
112	A	128	GLN	0	0.003	0.005	15.915	0.486	0.486	0.000	0.000	0.000	0.000
113	A	129	THR	0	-0.036	-0.009	18.747	0.400	0.400	0.000	0.000	0.000	0.000
114	A	130	SER	0	-0.024	-0.008	21.211	0.570	0.570	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.021	-0.012	24.837	-0.203	-0.203	0.000	0.000	0.000	0.000
116	A	132	GLU	-1	-0.814	-0.880	27.582	-9.281	-9.281	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.025	-0.003	30.879	-0.131	-0.131	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.003	-0.007	33.152	0.223	0.223	0.000	0.000	0.000	0.000
119	A	135	ASP	-1	-0.782	-0.885	35.624	-7.587	-7.587	0.000	0.000	0.000	0.000
120	A	136	PHE	0	0.039	0.002	31.466	0.063	0.063	0.000	0.000	0.000	0.000
121	A	137	ALA	0	-0.013	0.001	37.575	0.117	0.117	0.000	0.000	0.000	0.000
122	A	138	ASN	0	-0.071	-0.050	40.517	0.270	0.270	0.000	0.000	0.000	0.000
123	A	139	ALA	0	0.012	0.027	41.005	0.151	0.151	0.000	0.000	0.000	0.000
124	A	140	PRO	0	0.045	0.032	38.075	-0.223	-0.223	0.000	0.000	0.000	0.000
125	A	141	GLU	-1	-0.722	-0.835	37.469	-8.345	-8.345	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.905	-0.964	38.727	-7.582	-7.582	0.000	0.000	0.000	0.000
127	A	143	SER	0	-0.017	-0.018	35.237	-0.195	-0.195	0.000	0.000	0.000	0.000
128	A	144	ARG	1	0.754	0.837	33.871	8.282	8.282	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.866	0.935	33.749	7.633	7.633	0.000	0.000	0.000	0.000
130	A	146	LYS	1	0.847	0.926	32.101	9.197	9.197	0.000	0.000	0.000	0.000
131	A	147	ILE	0	0.006	0.002	28.693	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	148	ASN	0	-0.005	-0.010	29.921	-0.565	-0.565	0.000	0.000	0.000	0.000
133	A	149	SER	0	0.022	0.022	31.124	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	150	TRP	0	0.016	-0.004	23.205	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	151	VAL	0	0.056	0.031	25.841	-0.262	-0.262	0.000	0.000	0.000	0.000
136	A	152	GLU	-1	-0.840	-0.888	27.398	-9.311	-9.311	0.000	0.000	0.000	0.000
137	A	153	SER	0	-0.029	-0.028	29.214	-0.132	-0.132	0.000	0.000	0.000	0.000
138	A	154	GLN	0	-0.055	-0.029	24.139	-0.424	-0.424	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.037	-0.044	24.112	-0.381	-0.381	0.000	0.000	0.000	0.000
140	A	156	ASN	0	-0.013	-0.008	26.292	0.279	0.279	0.000	0.000	0.000	0.000
141	A	157	GLU	-1	-0.920	-0.980	29.347	-8.977	-8.977	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.812	0.913	27.578	10.040	10.040	0.000	0.000	0.000	0.000
143	A	159	ILE	0	-0.047	-0.009	25.525	0.002	0.002	0.000	0.000	0.000	0.000
144	A	160	LYS	1	0.901	0.952	28.909	8.992	8.992	0.000	0.000	0.000	0.000
145	A	161	ASN	0	-0.060	-0.033	32.083	0.106	0.106	0.000	0.000	0.000	0.000
146	A	162	LEU	0	0.009	0.019	25.533	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	163	ILE	0	0.032	0.019	28.764	-0.115	-0.115	0.000	0.000	0.000	0.000
148	A	164	PRO	0	0.031	0.024	31.479	0.338	0.338	0.000	0.000	0.000	0.000
149	A	165	GLU	-1	-0.902	-0.964	34.892	-7.893	-7.893	0.000	0.000	0.000	0.000
150	A	166	GLY	0	-0.005	-0.005	37.190	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	167	ASN	0	-0.054	-0.023	32.244	-0.309	-0.309	0.000	0.000	0.000	0.000
152	A	168	ILE	0	-0.047	-0.018	31.631	-0.294	-0.294	0.000	0.000	0.000	0.000
153	A	169	GLY	0	0.036	0.017	35.313	0.251	0.251	0.000	0.000	0.000	0.000
154	A	170	SER	0	0.001	0.006	37.610	-0.203	-0.203	0.000	0.000	0.000	0.000
155	A	171	ASN	0	-0.011	-0.009	37.294	0.029	0.029	0.000	0.000	0.000	0.000
156	A	172	THR	0	-0.019	-0.001	32.162	-0.155	-0.155	0.000	0.000	0.000	0.000
157	A	173	THR	0	0.038	0.017	31.674	0.051	0.051	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.004	-0.009	25.612	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	175	VAL	0	0.001	-0.002	26.943	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	176	LEU	0	0.018	0.009	21.058	0.085	0.085	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.026	-0.032	23.036	0.169	0.169	0.000	0.000	0.000	0.000
162	A	178	ASN	0	-0.027	-0.016	16.663	-0.179	-0.179	0.000	0.000	0.000	0.000
163	A	179	ALA	0	0.007	-0.004	20.133	0.588	0.588	0.000	0.000	0.000	0.000
164	A	180	ILE	0	-0.009	0.013	15.819	-0.513	-0.513	0.000	0.000	0.000	0.000
165	A	181	TYR	0	-0.048	-0.054	19.909	0.464	0.464	0.000	0.000	0.000	0.000
166	A	182	PHE	0	0.014	0.002	19.155	-0.530	-0.530	0.000	0.000	0.000	0.000
167	A	183	LYS	1	0.958	0.991	21.241	10.471	10.471	0.000	0.000	0.000	0.000
168	A	184	GLY	0	0.031	0.022	22.985	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	185	GLN	0	-0.026	-0.009	23.972	0.406	0.406	0.000	0.000	0.000	0.000
170	A	186	TRP	0	-0.011	-0.022	22.924	-0.611	-0.611	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.892	-0.935	24.197	-11.801	-11.801	0.000	0.000	0.000	0.000
172	A	188	LYS	1	0.856	0.928	26.310	11.357	11.357	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.858	0.941	29.052	9.603	9.603	0.000	0.000	0.000	0.000
174	A	190	PHE	0	-0.014	0.001	28.667	0.136	0.136	0.000	0.000	0.000	0.000
175	A	191	ASN	0	0.014	-0.001	33.388	0.033	0.033	0.000	0.000	0.000	0.000
176	A	192	LYS	1	0.871	0.922	36.784	8.207	8.207	0.000	0.000	0.000	0.000
177	A	193	GLU	-1	-0.879	-0.925	38.655	-7.083	-7.083	0.000	0.000	0.000	0.000
178	A	194	ASP	-1	-0.904	-0.950	38.272	-7.655	-7.655	0.000	0.000	0.000	0.000
179	A	195	THR	0	-0.057	-0.056	36.990	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	196	LYS	1	0.792	0.904	38.922	7.662	7.662	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.894	-0.936	39.526	-7.423	-7.423	0.000	0.000	0.000	0.000
182	A	198	GLU	-1	-0.852	-0.921	37.621	-8.279	-8.279	0.000	0.000	0.000	0.000
183	A	199	LYS	1	0.867	0.944	39.536	7.142	7.142	0.000	0.000	0.000	0.000
184	A	200	PHE	0	0.023	0.010	30.571	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	201	TRP	0	-0.020	-0.023	35.599	0.324	0.324	0.000	0.000	0.000	0.000
186	A	202	PRO	0	0.021	0.016	33.774	-0.220	-0.220	0.000	0.000	0.000	0.000
187	A	203	ASN	0	0.004	-0.011	34.075	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.861	0.908	36.592	8.837	8.837	0.000	0.000	0.000	0.000
189	A	205	ASN	0	-0.021	-0.006	38.689	0.050	0.050	0.000	0.000	0.000	0.000
190	A	206	THR	0	0.010	0.015	38.728	0.254	0.254	0.000	0.000	0.000	0.000
191	A	207	TYR	0	0.019	-0.009	39.176	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	208	LYS	1	0.868	0.935	37.507	8.500	8.500	0.000	0.000	0.000	0.000
193	A	209	SER	0	0.005	0.009	39.298	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	210	ILE	0	-0.009	-0.004	33.207	-0.144	-0.144	0.000	0.000	0.000	0.000
195	A	211	GLN	0	0.018	0.007	37.105	0.149	0.149	0.000	0.000	0.000	0.000
196	A	212	MET	0	-0.004	0.012	34.015	-0.407	-0.407	0.000	0.000	0.000	0.000
197	A	213	MET	0	-0.002	0.021	30.090	0.337	0.337	0.000	0.000	0.000	0.000
198	A	214	ARG	1	0.823	0.897	34.000	7.696	7.696	0.000	0.000	0.000	0.000
199	A	215	GLN	0	0.056	0.033	29.723	0.019	0.019	0.000	0.000	0.000	0.000
200	A	216	TYR	0	0.012	0.005	33.850	-0.084	-0.084	0.000	0.000	0.000	0.000
201	A	217	THR	0	-0.016	-0.018	30.301	0.065	0.065	0.000	0.000	0.000	0.000
202	A	218	SER	0	-0.038	-0.011	28.513	0.116	0.116	0.000	0.000	0.000	0.000
203	A	219	PHE	0	0.026	0.020	24.500	-0.084	-0.084	0.000	0.000	0.000	0.000
204	A	220	HIS	0	0.000	-0.001	19.398	0.646	0.646	0.000	0.000	0.000	0.000
205	A	221	PHE	0	-0.011	-0.011	22.890	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.054	0.024	21.340	-0.107	-0.107	0.000	0.000	0.000	0.000
207	A	223	SER	0	-0.033	-0.012	23.296	0.311	0.311	0.000	0.000	0.000	0.000
208	A	224	LEU	0	0.036	0.029	20.190	-0.280	-0.280	0.000	0.000	0.000	0.000
209	A	225	GLU	-1	-0.874	-0.943	24.303	-12.048	-12.048	0.000	0.000	0.000	0.000
210	A	226	ASP	-1	-0.794	-0.895	22.557	-13.795	-13.795	0.000	0.000	0.000	0.000
211	A	227	VAL	0	-0.062	-0.048	22.052	0.297	0.297	0.000	0.000	0.000	0.000
212	A	228	GLN	0	-0.071	-0.035	25.149	0.541	0.541	0.000	0.000	0.000	0.000
213	A	229	ALA	0	0.031	0.025	23.927	0.241	0.241	0.000	0.000	0.000	0.000
214	A	230	LYS	1	0.831	0.930	24.508	10.531	10.531	0.000	0.000	0.000	0.000
215	A	231	VAL	0	0.032	0.018	18.447	-0.154	-0.154	0.000	0.000	0.000	0.000
216	A	232	LEU	0	0.040	-0.057	21.419	0.617	0.617	0.000	0.000	0.000	0.000
217	A	233	GLU	-1	-0.742	-0.857	17.303	-17.476	-17.476	0.000	0.000	0.000	0.000
218	A	234	ILE	0	-0.035	0.005	20.754	0.485	0.485	0.000	0.000	0.000	0.000
219	A	235	PRO	0	-0.021	-0.008	20.403	-0.354	-0.354	0.000	0.000	0.000	0.000
220	A	236	TYR	0	0.067	0.044	19.342	0.567	0.567	0.000	0.000	0.000	0.000
221	A	237	LYS	1	0.876	0.927	21.868	10.073	10.073	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.013	0.000	22.039	-0.085	-0.085	0.000	0.000	0.000	0.000
223	A	239	LYS	1	0.842	0.904	18.570	12.410	12.410	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.777	-0.828	15.731	-16.227	-16.227	0.000	0.000	0.000	0.000
225	A	241	LEU	0	-0.029	-0.011	14.549	-1.279	-1.279	0.000	0.000	0.000	0.000
226	A	242	SER	0	-0.049	-0.052	16.268	1.173	1.173	0.000	0.000	0.000	0.000
227	A	243	MET	0	-0.025	-0.009	17.543	-0.499	-0.499	0.000	0.000	0.000	0.000
228	A	244	ILE	0	0.135	0.053	15.740	0.595	0.595	0.000	0.000	0.000	0.000
229	A	245	VAL	0	-0.047	-0.139	19.254	0.498	0.498	0.000	0.000	0.000	0.000
230	A	246	LEU	0	0.079	0.099	17.552	-0.623	-0.623	0.000	0.000	0.000	0.000
231	A	247	LEU	0	0.047	0.026	21.717	0.208	0.208	0.000	0.000	0.000	0.000
232	A	248	PRO	0	-0.012	0.012	25.423	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	249	ASN	0	-0.019	-0.017	27.580	0.146	0.146	0.000	0.000	0.000	0.000
234	A	250	GLU	-1	-0.916	-0.954	30.675	-8.899	-8.899	0.000	0.000	0.000	0.000
235	A	251	ILE	0	-0.055	-0.041	31.498	-0.262	-0.262	0.000	0.000	0.000	0.000
236	A	252	ASP	-1	-0.789	-0.900	32.425	-9.335	-9.335	0.000	0.000	0.000	0.000
237	A	253	GLY	0	-0.011	-0.001	30.016	-0.160	-0.160	0.000	0.000	0.000	0.000
238	A	254	LEU	0	0.019	-0.004	24.802	-0.353	-0.353	0.000	0.000	0.000	0.000
239	A	255	GLN	0	-0.065	-0.034	25.626	-0.231	-0.231	0.000	0.000	0.000	0.000
240	A	256	LYS	1	0.960	0.985	25.413	11.345	11.345	0.000	0.000	0.000	0.000
241	A	257	LEU	0	-0.023	-0.009	21.076	-0.456	-0.456	0.000	0.000	0.000	0.000
242	A	258	GLU	-1	-0.772	-0.887	21.276	-13.564	-13.564	0.000	0.000	0.000	0.000
243	A	259	GLU	-1	-0.887	-0.927	20.837	-12.583	-12.583	0.000	0.000	0.000	0.000
244	A	260	LYS	1	0.832	0.913	20.767	13.520	13.520	0.000	0.000	0.000	0.000
245	A	261	LEU	0	-0.028	0.003	16.353	-0.784	-0.784	0.000	0.000	0.000	0.000
246	A	262	THR	0	0.033	0.016	13.139	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	263	ALA	0	0.058	0.011	8.570	0.126	0.126	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.937	-0.961	9.720	-28.357	-28.357	0.000	0.000	0.000	0.000
249	A	265	LYS	1	0.911	0.965	11.110	18.546	18.546	0.000	0.000	0.000	0.000
250	A	266	LEU	0	0.018	0.028	11.624	0.917	0.917	0.000	0.000	0.000	0.000
251	A	267	MET	0	-0.028	0.002	6.094	-0.623	-0.623	0.000	0.000	0.000	0.000
252	A	268	GLU	-1	-0.899	-0.944	11.065	-17.836	-17.836	0.000	0.000	0.000	0.000
253	A	269	TRP	0	-0.011	-0.026	14.286	0.830	0.830	0.000	0.000	0.000	0.000
254	A	270	THR	0	-0.046	-0.042	13.114	0.740	0.740	0.000	0.000	0.000	0.000
255	A	271	SER	0	-0.012	0.010	12.817	0.144	0.144	0.000	0.000	0.000	0.000
256	A	272	LEU	0	0.023	-0.015	14.442	0.989	0.989	0.000	0.000	0.000	0.000
257	A	273	GLN	0	-0.044	-0.014	15.160	1.244	1.244	0.000	0.000	0.000	0.000
258	A	274	ASN	0	-0.046	-0.026	16.520	1.477	1.477	0.000	0.000	0.000	0.000
259	A	275	MET	0	-0.066	-0.004	18.466	0.514	0.514	0.000	0.000	0.000	0.000
260	A	276	ARG	1	0.958	0.967	21.154	12.455	12.455	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.883	-0.932	24.491	-11.727	-11.727	0.000	0.000	0.000	0.000
262	A	278	THR	0	-0.031	-0.018	26.465	0.464	0.464	0.000	0.000	0.000	0.000
263	A	279	ARG	1	0.903	0.949	28.979	8.717	8.717	0.000	0.000	0.000	0.000
264	A	280	VAL	0	0.002	-0.004	28.528	0.114	0.114	0.000	0.000	0.000	0.000
265	A	281	ASP	-1	-0.821	-0.884	31.559	-8.604	-8.604	0.000	0.000	0.000	0.000
266	A	282	LEU	0	-0.005	0.001	27.597	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	283	HIS	1	0.712	0.825	31.462	8.909	8.909	0.000	0.000	0.000	0.000
268	A	284	LEU	0	0.097	0.041	26.779	-0.208	-0.208	0.000	0.000	0.000	0.000
269	A	285	PRO	0	0.012	-0.002	29.766	0.243	0.243	0.000	0.000	0.000	0.000
270	A	286	ARG	1	0.862	0.925	30.778	8.591	8.591	0.000	0.000	0.000	0.000
271	A	287	PHE	0	-0.045	-0.016	24.958	0.208	0.208	0.000	0.000	0.000	0.000
272	A	288	LYS	1	0.884	0.925	29.332	9.258	9.258	0.000	0.000	0.000	0.000
273	A	289	VAL	0	-0.031	-0.001	26.285	0.182	0.182	0.000	0.000	0.000	0.000
274	A	290	GLU	-1	-0.856	-0.929	27.511	-9.862	-9.862	0.000	0.000	0.000	0.000
275	A	291	GLU	-1	-0.845	-0.902	25.796	-10.662	-10.662	0.000	0.000	0.000	0.000
276	A	292	SER	0	-0.024	-0.026	26.337	-0.270	-0.270	0.000	0.000	0.000	0.000
277	A	293	TYR	0	-0.068	-0.057	23.648	0.053	0.053	0.000	0.000	0.000	0.000
278	A	294	ASP	-1	-0.862	-0.911	26.754	-11.356	-11.356	0.000	0.000	0.000	0.000
279	A	295	LEU	0	-0.017	-0.025	20.528	-0.186	-0.186	0.000	0.000	0.000	0.000
280	A	296	LYS	1	0.892	0.953	23.614	10.220	10.220	0.000	0.000	0.000	0.000
281	A	297	ASP	-1	-0.803	-0.910	25.029	-11.226	-11.226	0.000	0.000	0.000	0.000
282	A	298	THR	0	-0.036	0.004	21.376	-0.087	-0.087	0.000	0.000	0.000	0.000
283	A	299	LEU	0	0.026	-0.010	18.506	-0.521	-0.521	0.000	0.000	0.000	0.000
284	A	300	ARG	1	0.833	0.919	21.208	10.836	10.836	0.000	0.000	0.000	0.000
285	A	301	THR	0	-0.066	-0.036	23.473	0.061	0.061	0.000	0.000	0.000	0.000
286	A	302	MET	0	-0.061	-0.018	16.433	0.008	0.008	0.000	0.000	0.000	0.000
287	A	303	GLY	0	0.006	0.015	18.610	-0.826	-0.826	0.000	0.000	0.000	0.000
288	A	304	MET	0	-0.070	-0.026	18.141	-0.509	-0.509	0.000	0.000	0.000	0.000
289	A	305	VAL	0	0.004	-0.019	20.862	0.529	0.529	0.000	0.000	0.000	0.000
290	A	306	ASP	-1	-0.807	-0.892	23.605	-12.609	-12.609	0.000	0.000	0.000	0.000
291	A	307	ILE	0	-0.007	-0.012	21.812	0.390	0.390	0.000	0.000	0.000	0.000
292	A	308	PHE	0	-0.052	-0.015	23.011	0.277	0.277	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.007	-0.011	27.375	0.352	0.352	0.000	0.000	0.000	0.000
294	A	310	GLY	0	0.036	0.012	29.822	-0.068	-0.068	0.000	0.000	0.000	0.000
295	A	311	ASP	-1	-0.860	-0.926	27.806	-10.407	-10.407	0.000	0.000	0.000	0.000
296	A	312	ALA	0	-0.049	0.002	25.826	-0.292	-0.292	0.000	0.000	0.000	0.000
297	A	313	ASP	-1	-0.825	-0.904	24.532	-11.421	-11.421	0.000	0.000	0.000	0.000
298	A	314	LEU	0	0.050	0.005	22.589	-0.730	-0.730	0.000	0.000	0.000	0.000
299	A	315	SER	0	-0.021	-0.021	25.146	0.147	0.147	0.000	0.000	0.000	0.000
300	A	316	GLY	0	-0.054	-0.031	22.956	0.213	0.213	0.000	0.000	0.000	0.000
301	A	317	MET	0	-0.015	0.005	22.398	0.061	0.061	0.000	0.000	0.000	0.000
302	A	318	THR	0	-0.033	-0.016	25.436	0.348	0.348	0.000	0.000	0.000	0.000
303	A	319	GLY	0	0.014	0.027	28.223	0.373	0.373	0.000	0.000	0.000	0.000
304	A	320	SER	0	-0.057	-0.029	29.945	0.231	0.231	0.000	0.000	0.000	0.000
305	A	321	ARG	1	0.844	0.903	28.590	10.375	10.375	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.034	0.011	30.315	0.350	0.350	0.000	0.000	0.000	0.000
307	A	323	LEU	0	-0.054	-0.007	27.662	0.134	0.134	0.000	0.000	0.000	0.000
308	A	324	VAL	0	0.007	0.010	28.012	-0.299	-0.299	0.000	0.000	0.000	0.000
309	A	325	LEU	0	-0.008	0.001	23.090	0.161	0.161	0.000	0.000	0.000	0.000
310	A	326	SER	0	0.016	0.004	27.521	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	327	GLY	0	0.027	0.009	28.517	0.278	0.278	0.000	0.000	0.000	0.000
312	A	328	VAL	0	-0.044	0.017	22.192	-0.260	-0.260	0.000	0.000	0.000	0.000
313	A	329	LEU	0	0.018	0.033	25.338	0.009	0.009	0.000	0.000	0.000	0.000
314	A	330	HIS	0	0.019	0.018	19.172	-0.166	-0.166	0.000	0.000	0.000	0.000
315	A	331	LYS	1	0.820	0.899	24.317	10.562	10.562	0.000	0.000	0.000	0.000
316	A	332	ALA	0	0.056	0.045	22.533	0.085	0.085	0.000	0.000	0.000	0.000
317	A	333	PHE	0	0.022	0.014	24.566	0.495	0.495	0.000	0.000	0.000	0.000
318	A	334	VAL	0	-0.011	-0.008	24.035	-0.464	-0.464	0.000	0.000	0.000	0.000
319	A	335	GLU	-1	-0.946	-0.976	26.052	-9.003	-9.003	0.000	0.000	0.000	0.000
320	A	336	VAL	0	-0.008	0.004	25.785	-0.293	-0.293	0.000	0.000	0.000	0.000
321	A	337	THR	0	-0.034	-0.030	28.380	0.491	0.491	0.000	0.000	0.000	0.000
322	A	338	GLU	-1	-0.670	-0.835	30.126	-8.997	-8.997	0.000	0.000	0.000	0.000
323	A	339	GLU	-1	-0.829	-0.912	30.995	-8.847	-8.847	0.000	0.000	0.000	0.000
324	A	340	GLY	0	0.019	-0.012	26.942	-0.194	-0.194	0.000	0.000	0.000	0.000
325	A	341	ALA	0	-0.027	0.009	23.933	0.188	0.188	0.000	0.000	0.000	0.000
326	A	342	GLU	-1	-0.794	-0.856	25.164	-10.407	-10.407	0.000	0.000	0.000	0.000
327	A	343	ALA	0	-0.010	0.019	21.309	0.089	0.089	0.000	0.000	0.000	0.000
328	A	344	ALA	0	0.016	0.006	22.629	-0.120	-0.120	0.000	0.000	0.000	0.000
329	A	345	ALA	0	-0.055	-0.004	21.611	0.039	0.039	0.000	0.000	0.000	0.000
330	A	346	ALA	0	0.035	0.014	21.535	0.086	0.086	0.000	0.000	0.000	0.000
331	A	347	THR	0	-0.065	-0.047	19.192	-0.280	-0.280	0.000	0.000	0.000	0.000
332	A	348	ALA	0	0.034	0.000	21.842	0.214	0.214	0.000	0.000	0.000	0.000
333	A	349	VAL	0	-0.015	0.005	23.192	0.008	0.008	0.000	0.000	0.000	0.000
334	A	350	VAL	0	-0.010	-0.015	20.180	0.242	0.242	0.000	0.000	0.000	0.000
335	A	351	GLY	0	0.010	-0.030	20.640	-0.721	-0.721	0.000	0.000	0.000	0.000
336	A	352	PHE	0	-0.001	0.060	21.381	0.533	0.533	0.000	0.000	0.000	0.000
337	A	353	GLY	0	0.069	-0.041	18.510	-0.783	-0.783	0.000	0.000	0.000	0.000
338	A	354	SER	0	0.037	-0.062	16.882	0.134	0.134	0.000	0.000	0.000	0.000
339	A	355	SER	0	-0.019	-0.042	18.623	-0.513	-0.513	0.000	0.000	0.000	0.000
340	A	356	PRO	0	-0.031	-0.023	17.695	0.590	0.590	0.000	0.000	0.000	0.000
341	A	357	THR	0	0.099	0.006	19.425	0.437	0.437	0.000	0.000	0.000	0.000
342	A	358	SER	0	0.005	-0.050	19.588	-0.208	-0.208	0.000	0.000	0.000	0.000
343	A	359	THR	0	0.005	-0.053	15.878	-0.280	-0.280	0.000	0.000	0.000	0.000
344	A	360	ASN	0	-0.129	0.028	18.819	-0.223	-0.223	0.000	0.000	0.000	0.000
345	A	361	GLU	0	-0.298	-0.070	22.364	0.688	0.688	0.000	0.000	0.000	0.000
346	A	362	GLU	-1	-1.257	-1.502	24.009	-9.667	-9.667	0.000	0.000	0.000	0.000
347	A	363	PHE	0	0.705	0.695	24.828	-0.088	-0.088	0.000	0.000	0.000	0.000
348	A	364	HIS	1	0.783	0.889	30.469	9.034	9.034	0.000	0.000	0.000	0.000
349	A	365	CYS	0	0.083	0.078	28.075	-0.143	-0.143	0.000	0.000	0.000	0.000
350	A	366	ASN	0	0.020	-0.005	30.480	-0.129	-0.129	0.000	0.000	0.000	0.000
351	A	367	HIS	1	0.849	0.921	30.605	10.355	10.355	0.000	0.000	0.000	0.000
352	A	368	PRO	0	-0.009	0.006	29.087	-0.256	-0.256	0.000	0.000	0.000	0.000
353	A	369	PHE	0	-0.022	0.001	24.588	-0.033	-0.033	0.000	0.000	0.000	0.000
354	A	370	LEU	0	0.002	0.024	19.976	0.169	0.169	0.000	0.000	0.000	0.000
355	A	371	PHE	0	-0.104	-0.069	20.096	0.297	0.297	0.000	0.000	0.000	0.000
356	A	372	PHE	0	0.057	0.085	13.222	-0.249	-0.249	0.000	0.000	0.000	0.000
357	A	373	ILE	0	-0.039	0.010	15.091	0.047	0.047	0.000	0.000	0.000	0.000
358	A	374	ARG	1	0.852	0.922	11.335	19.435	19.435	0.000	0.000	0.000	0.000
359	A	375	GLN	0	0.078	0.044	10.676	0.058	0.058	0.000	0.000	0.000	0.000
360	A	376	ASN	0	-0.010	-0.035	10.346	-2.746	-2.746	0.000	0.000	0.000	0.000
361	A	377	LYS	1	0.861	0.939	9.724	20.697	20.697	0.000	0.000	0.000	0.000
362	A	378	THR	0	-0.039	-0.030	6.258	-1.407	-1.407	0.000	0.000	0.000	0.000
363	A	379	ASN	0	-0.014	-0.005	5.749	-2.160	-2.160	0.000	0.000	0.000	0.000
364	A	380	SER	0	0.030	0.016	6.883	-3.589	-3.589	0.000	0.000	0.000	0.000
365	A	381	ILE	0	-0.017	0.000	8.170	2.681	2.681	0.000	0.000	0.000	0.000
366	A	382	LEU	0	-0.003	-0.001	10.995	-0.493	-0.493	0.000	0.000	0.000	0.000
367	A	383	PHE	0	-0.024	-0.015	13.275	0.605	0.605	0.000	0.000	0.000	0.000
368	A	384	TYR	-1	-0.815	-0.932	14.932	-17.723	-17.723	0.000	0.000	0.000	0.000
369	A	385	GLY	0	0.029	0.013	17.392	0.692	0.692	0.000	0.000	0.000	0.000
370	A	386	ARG	1	0.800	0.890	20.956	11.633	11.633	0.000	0.000	0.000	0.000
371	A	387	PHE	0	-0.016	0.004	23.896	0.358	0.358	0.000	0.000	0.000	0.000
372	A	388	SER	0	0.001	-0.028	27.249	-0.048	-0.048	0.000	0.000	0.000	0.000
373	A	389	SER	0	0.011	-0.050	29.989	0.431	0.431	0.000	0.000	0.000	0.000
374	A	390	PRO	-1	-0.824	-0.832	32.279	-8.943	-8.943	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)