FMO DATABASE

FMODB ID: 55GVZ

Calculation Name: 2ZOC-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ZOC

Chain ID: B

ChEMBL ID:

UniProt ID: P09525

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4748896.582676
FMO2-HF: Nuclear repulsion	4621911.9893
FMO2-HF: Total energy	-126984.593376
FMO2-MP2: Total energy	-127350.589689

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:ALA)

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

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.
-14.019	-12.622	0.005	-0.626	-0.776	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.902

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	LYS	1	0.922	0.945	3.626	34.175	35.572	0.005	-0.626	-0.776	-0.001
4	A	5	GLY	0	0.017	0.023	6.313	3.604	3.604	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.030	-0.007	8.529	1.120	1.120	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.040	-0.050	12.327	-0.916	-0.916	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.007	0.014	14.905	0.762	0.762	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.872	0.933	11.385	22.212	22.212	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.001	0.005	17.317	0.781	0.781	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.004	0.008	19.960	-0.267	-0.267	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.001	-0.015	22.560	0.181	0.181	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.007	-0.007	23.875	0.232	0.232	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.044	-0.011	25.625	0.270	0.270	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.050	0.013	27.575	0.156	0.156	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.047	0.018	30.375	0.122	0.122	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.023	0.036	31.575	0.184	0.184	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.885	-0.935	33.874	-8.680	-8.680	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.743	-0.837	29.535	-10.293	-10.293	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.009	0.012	33.104	0.095	0.095	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.021	-0.015	35.581	0.102	0.102	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.056	-0.046	34.339	0.268	0.268	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.027	0.018	32.064	0.043	0.043	0.000	0.000	0.000	0.000
23	A	24	ARG	0	-0.003	0.002	36.421	0.267	0.267	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.813	0.894	37.391	8.515	8.515	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.025	0.021	37.523	0.130	0.130	0.000	0.000	0.000	0.000
26	A	27	MET	0	0.019	0.042	37.270	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.847	0.929	41.344	7.362	7.362	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.006	0.010	44.787	0.021	0.021	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.042	-0.038	47.415	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.003	0.002	45.518	0.053	0.053	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.021	-0.010	38.979	0.042	0.042	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.871	-0.930	37.713	-8.421	-8.421	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.829	-0.937	35.271	-8.549	-8.549	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.804	-0.888	33.911	-9.706	-9.706	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.041	-0.010	32.968	-0.424	-0.424	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.010	-0.002	32.313	-0.333	-0.333	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.034	-0.018	28.335	-0.463	-0.463	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.082	-0.071	28.412	-0.535	-0.535	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.040	-0.007	28.877	-0.215	-0.215	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.003	-0.008	27.242	-0.488	-0.488	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.019	-0.008	24.611	-0.469	-0.469	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.047	-0.011	22.974	-0.855	-0.855	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.794	0.859	23.390	11.469	11.469	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.044	0.023	17.836	-0.488	-0.488	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.024	-0.045	20.652	0.833	0.833	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.022	-0.015	21.765	0.548	0.548	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.089	0.050	23.083	0.171	0.171	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.858	0.912	21.678	13.887	13.887	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.021	-0.019	26.326	0.842	0.842	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.893	-0.935	26.624	-10.712	-10.712	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.017	-0.006	28.539	0.397	0.397	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.859	0.934	30.865	10.095	10.095	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.037	-0.018	32.071	0.370	0.370	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.013	-0.013	33.920	0.307	0.307	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.026	-0.062	35.418	0.250	0.250	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.861	0.932	37.021	7.853	7.853	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.072	-0.027	38.474	0.300	0.300	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.011	-0.029	39.822	0.218	0.218	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.052	-0.020	39.685	0.196	0.196	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.033	0.040	42.317	0.168	0.168	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.797	0.861	41.813	7.405	7.405	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.805	-0.915	36.560	-8.902	-8.902	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.029	0.013	32.891	0.036	0.036	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.037	-0.018	31.567	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.909	-0.956	35.409	-8.180	-8.180	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.753	-0.818	38.934	-7.547	-7.547	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.012	-0.001	33.034	0.024	0.024	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.893	0.945	35.382	8.832	8.832	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.113	-0.048	38.481	0.173	0.173	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.844	-0.904	39.533	-7.437	-7.437	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.039	-0.010	34.576	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.042	0.014	37.791	0.168	0.168	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.004	0.002	36.780	-0.183	-0.183	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.030	-0.032	31.818	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.022	0.005	31.037	-0.451	-0.451	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.829	-0.914	32.242	-8.953	-8.953	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.032	-0.020	29.555	0.048	0.048	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.024	-0.021	26.171	-0.345	-0.345	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.026	0.027	27.803	-0.421	-0.421	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.028	-0.002	29.449	-0.134	-0.134	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.006	0.015	27.293	-0.085	-0.085	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.036	-0.013	24.146	-0.311	-0.311	0.000	0.000	0.000	0.000
83	A	84	MET	0	0.004	0.021	25.757	-0.336	-0.336	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.037	-0.009	27.442	0.437	0.437	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.016	-0.006	25.327	-0.524	-0.524	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.049	0.009	19.265	0.418	0.418	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.005	-0.001	22.527	-0.125	-0.125	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.024	0.021	24.252	0.181	0.181	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.006	0.002	23.272	0.136	0.136	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.727	-0.837	21.372	-14.596	-14.596	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.009	-0.001	24.792	0.269	0.269	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.011	-0.010	28.205	0.631	0.631	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.829	-0.917	26.029	-11.076	-11.076	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.006	-0.006	25.911	0.193	0.193	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.784	0.895	29.296	9.264	9.264	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.865	0.935	30.924	10.302	10.302	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.023	-0.016	29.942	0.234	0.234	0.000	0.000	0.000	0.000
98	A	99	MET	0	0.024	0.049	31.375	0.086	0.086	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.944	0.977	35.008	8.310	8.310	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.018	-0.004	37.664	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.003	-0.002	40.093	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.011	-0.001	38.495	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.029	-0.010	32.383	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.893	-0.946	29.295	-11.150	-11.150	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.820	-0.919	29.751	-10.161	-10.161	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.005	0.007	26.520	-0.425	-0.425	0.000	0.000	0.000	0.000
107	A	108	CYS	0	-0.059	-0.021	25.035	-0.867	-0.867	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.017	0.007	25.140	-0.537	-0.537	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.001	-0.001	23.009	-0.466	-0.466	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.805	-0.862	20.494	-14.996	-14.996	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.021	0.013	20.396	-1.045	-1.045	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.010	-0.002	20.774	-0.653	-0.653	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.036	0.030	19.730	-0.168	-0.168	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.056	-0.062	16.363	-1.257	-1.257	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.778	0.887	15.710	14.430	14.430	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.049	-0.044	13.997	0.115	0.115	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.019	0.003	16.902	0.567	0.567	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.885	-0.942	18.654	-14.868	-14.868	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.838	-0.912	16.230	-17.880	-17.880	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.007	0.005	20.042	0.638	0.638	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.821	0.900	21.112	14.356	14.356	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.810	0.896	18.838	15.412	15.412	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.040	-0.009	22.175	0.427	0.427	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.016	-0.018	25.730	0.458	0.458	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.029	-0.008	28.158	0.400	0.400	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.018	-0.007	27.372	0.368	0.368	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.062	-0.073	29.786	0.229	0.229	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.023	-0.012	31.451	0.295	0.295	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.051	-0.014	31.603	0.164	0.164	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.023	-0.004	32.150	0.251	0.251	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.025	-0.023	32.573	0.185	0.185	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.025	0.026	37.108	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.795	0.848	37.510	8.494	8.494	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.030	0.001	34.365	-0.311	-0.311	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.001	-0.010	27.995	0.051	0.051	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.819	-0.901	32.445	-9.279	-9.279	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.820	-0.881	33.701	-8.194	-8.194	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.754	-0.801	34.614	-8.558	-8.558	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.047	0.009	29.645	0.085	0.085	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.784	0.886	34.064	8.860	8.860	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.071	-0.035	37.168	0.265	0.265	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.858	-0.904	35.509	-8.719	-8.719	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.005	-0.004	32.830	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.032	-0.005	36.124	0.272	0.272	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.007	-0.009	35.804	-0.215	-0.215	0.000	0.000	0.000	0.000
146	A	147	MET	0	0.011	0.012	32.860	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.050	0.027	28.476	-0.362	-0.362	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.004	0.003	30.977	-0.301	-0.301	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.930	0.955	32.235	8.414	8.414	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.009	0.006	26.282	-0.203	-0.203	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.001	0.007	27.109	-0.405	-0.405	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.022	0.007	28.270	-0.216	-0.216	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.021	0.002	27.840	-0.238	-0.238	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.029	-0.017	22.309	-0.292	-0.292	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.041	-0.030	24.856	-0.167	-0.167	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.039	0.031	27.127	0.069	0.069	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.021	-0.009	23.474	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.008	-0.011	23.801	-0.247	-0.247	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.781	0.902	18.893	15.301	15.301	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.866	-0.940	21.291	-13.447	-13.447	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.807	-0.898	18.213	-16.015	-16.015	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.024	-0.007	15.662	0.306	0.306	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.045	-0.051	12.003	-0.806	-0.806	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.009	0.014	15.757	-0.559	-0.559	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.004	0.003	16.880	-0.171	-0.171	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.794	-0.880	19.985	-11.711	-11.711	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.802	-0.915	23.119	-12.477	-12.477	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.015	-0.001	24.050	0.232	0.232	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.007	-0.001	25.394	0.231	0.231	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.042	-0.018	20.939	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.874	0.926	23.983	11.588	11.588	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.051	-0.021	26.745	0.270	0.270	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.714	-0.827	25.072	-12.073	-12.073	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.017	-0.010	24.661	0.078	0.078	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.016	-0.002	26.464	0.007	0.007	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.767	-0.864	29.862	-9.713	-9.713	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.041	-0.026	25.021	0.192	0.192	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.018	0.004	29.395	0.326	0.326	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.947	-0.987	31.114	-8.699	-8.699	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.036	-0.012	32.018	0.272	0.272	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.004	0.000	32.595	0.116	0.116	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.750	-0.836	31.328	-9.785	-9.785	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.832	0.930	34.223	9.174	9.174	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.899	0.971	37.077	8.491	8.491	0.000	0.000	0.000	0.000
185	A	186	TRP	0	-0.010	0.001	38.730	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.004	0.001	38.708	0.107	0.107	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.044	-0.014	32.730	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.945	-0.975	34.723	-8.759	-8.759	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.866	-0.960	32.516	-9.539	-9.539	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.020	0.004	31.584	-0.341	-0.341	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.853	0.940	30.316	9.642	9.642	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.041	0.006	27.387	-0.476	-0.476	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.010	0.000	26.890	-0.526	-0.526	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.021	-0.028	26.948	-0.393	-0.393	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.005	0.017	23.795	-0.350	-0.350	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.008	0.001	21.778	-0.695	-0.695	0.000	0.000	0.000	0.000
197	A	198	CYS	0	-0.036	-0.013	22.072	-0.713	-0.713	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.005	-0.015	23.303	-0.232	-0.232	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.825	0.906	21.197	12.055	12.055	0.000	0.000	0.000	0.000
200	A	201	ASN	0	0.034	0.021	17.327	-1.419	-1.419	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.906	0.938	8.515	29.337	29.337	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.026	-0.022	13.723	-0.740	-0.740	0.000	0.000	0.000	0.000
203	A	204	HIS	0	0.007	0.001	14.761	-0.243	-0.243	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.001	-0.003	17.319	0.319	0.319	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.047	-0.027	11.109	0.015	0.015	0.000	0.000	0.000	0.000
206	A	207	HIS	1	0.882	0.937	14.563	19.683	19.683	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.033	0.031	18.253	0.693	0.693	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.034	-0.026	16.117	0.459	0.459	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.922	-0.951	16.834	-17.865	-17.865	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.792	-0.867	19.885	-11.834	-11.834	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.026	-0.026	23.067	0.609	0.609	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.838	0.916	21.660	13.249	13.249	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.759	0.843	23.878	12.295	12.295	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.063	-0.026	25.615	0.456	0.456	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.014	-0.001	27.600	0.340	0.340	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.034	-0.002	27.875	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.807	0.903	26.231	10.205	10.205	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.804	-0.917	20.572	-14.986	-14.986	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.031	0.021	21.149	0.455	0.455	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.767	-0.877	19.092	-15.392	-15.392	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.068	-0.038	23.719	0.102	0.102	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.048	0.019	26.781	0.243	0.243	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.010	0.006	23.830	0.264	0.264	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.911	0.975	24.067	12.738	12.738	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.049	-0.023	29.514	0.274	0.274	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.881	-0.902	31.183	-9.046	-9.046	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.039	-0.031	30.008	0.113	0.113	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.015	-0.004	32.297	0.077	0.077	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.008	0.009	32.641	0.094	0.094	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.031	-0.010	29.944	-0.294	-0.294	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.044	-0.032	28.964	-0.463	-0.463	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.827	-0.918	27.692	-11.219	-11.219	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.907	-0.959	26.012	-11.816	-11.816	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.015	-0.015	24.336	-0.733	-0.733	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.011	0.009	23.349	-0.766	-0.766	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.034	-0.017	22.200	-0.897	-0.897	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.041	-0.018	20.120	-0.994	-0.994	0.000	0.000	0.000	0.000
238	A	239	ILE	0	0.025	0.018	18.659	-1.227	-1.227	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.003	0.010	17.679	-1.176	-1.176	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.850	0.912	15.991	14.016	14.016	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.034	-0.019	14.214	-1.879	-1.879	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.043	0.006	13.367	-2.136	-2.136	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.833	0.884	12.113	15.228	15.228	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.072	-0.056	8.519	-3.242	-3.242	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.950	0.979	10.692	23.671	23.671	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.000	-0.017	9.342	0.326	0.326	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.022	-0.022	11.146	1.527	1.527	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.032	0.022	12.850	1.625	1.625	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.030	0.001	13.944	1.170	1.170	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.004	0.014	14.350	1.039	1.039	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.808	-0.897	16.276	-13.899	-13.899	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.825	0.909	18.819	14.827	14.827	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.032	0.019	17.927	0.703	0.703	0.000	0.000	0.000	0.000
254	A	255	TYR	0	0.011	0.022	20.392	1.045	1.045	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.837	0.904	22.150	14.344	14.344	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.046	-0.018	23.913	0.467	0.467	0.000	0.000	0.000	0.000
257	A	258	MET	0	0.025	0.023	22.520	0.284	0.284	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.856	0.937	25.456	12.294	12.294	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.010	0.007	27.656	0.233	0.233	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.020	-0.012	31.056	0.066	0.066	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.004	0.006	33.666	0.152	0.152	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.002	-0.033	28.398	-0.168	-0.168	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.851	-0.894	27.676	-11.228	-11.228	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.740	-0.867	27.620	-10.965	-10.965	0.000	0.000	0.000	0.000
265	A	266	ASN	0	0.000	0.011	28.221	-0.204	-0.204	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.055	-0.063	23.270	-0.515	-0.515	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.016	0.001	23.065	-0.761	-0.761	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.016	-0.006	23.439	-0.641	-0.641	0.000	0.000	0.000	0.000
269	A	270	ARG	1	0.841	0.909	22.704	12.186	12.186	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.021	0.004	18.111	-0.812	-0.812	0.000	0.000	0.000	0.000
271	A	272	MET	0	-0.026	-0.013	18.961	-1.223	-1.223	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.019	0.002	19.476	-0.725	-0.725	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.077	-0.052	19.519	-0.652	-0.652	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.861	0.900	12.078	21.678	21.678	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.039	0.031	14.714	-1.625	-1.625	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.785	-0.864	15.055	-16.584	-16.584	0.000	0.000	0.000	0.000
277	A	278	ILE	0	-0.065	-0.019	11.138	-1.180	-1.180	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.752	-0.861	9.366	-28.970	-28.970	0.000	0.000	0.000	0.000
279	A	280	MET	0	0.032	0.036	10.629	-1.341	-1.341	0.000	0.000	0.000	0.000
280	A	281	LEU	0	0.031	0.016	9.903	0.614	0.614	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.825	-0.887	6.179	-50.937	-50.937	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.012	-0.007	9.160	1.028	1.028	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.796	0.866	12.497	20.612	20.612	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.031	-0.010	9.461	0.887	0.887	0.000	0.000	0.000	0.000
285	A	286	HIS	0	0.009	0.009	7.577	3.499	3.499	0.000	0.000	0.000	0.000
286	A	287	PHE	0	0.018	0.015	12.456	1.333	1.333	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.825	0.905	15.450	17.615	17.615	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.846	0.919	11.365	25.255	25.255	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.064	-0.028	14.753	0.548	0.548	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.018	0.000	17.446	0.738	0.738	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.006	0.012	19.432	0.823	0.823	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.933	0.963	20.913	12.337	12.337	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.015	-0.018	18.777	-0.494	-0.494	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.019	0.021	17.355	0.633	0.633	0.000	0.000	0.000	0.000
295	A	296	TYR	0	0.103	0.042	19.914	1.068	1.068	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.100	-0.066	22.363	0.844	0.844	0.000	0.000	0.000	0.000
297	A	298	PHE	0	0.004	0.000	23.020	0.506	0.506	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.095	0.042	21.902	0.521	0.521	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.861	0.941	25.822	11.824	11.824	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.059	-0.023	28.108	0.441	0.441	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.786	-0.870	28.374	-10.756	-10.756	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.030	-0.013	28.469	0.299	0.299	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.025	-0.029	31.092	0.015	0.015	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.042	0.018	33.282	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.822	-0.913	32.574	-9.510	-9.510	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.040	-0.063	28.519	-0.499	-0.499	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.902	0.947	28.779	9.840	9.840	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.795	0.899	27.654	9.578	9.578	0.000	0.000	0.000	0.000
309	A	310	VAL	0	0.019	0.005	26.533	-0.458	-0.458	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.037	0.020	24.231	-0.700	-0.700	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.028	-0.023	22.856	-0.802	-0.802	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.040	-0.004	22.318	-0.609	-0.609	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.001	-0.002	20.228	-0.817	-0.817	0.000	0.000	0.000	0.000
314	A	315	CYS	0	-0.037	0.002	18.569	-1.311	-1.311	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.037	0.028	17.765	-1.173	-1.173	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.034	-0.020	17.812	-0.616	-0.616	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.803	-0.892	19.763	-14.417	-14.417	0.000	0.000	0.000	0.000
318	A	319	ASP	-2	-1.679	-1.797	15.490	-37.737	-37.737	0.000	0.000	0.000	0.000

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