FMO DATABASE

FMODB ID: NZ7MQ

Calculation Name: 1J7X-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J7X

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SZI7

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4089394.233003
FMO2-HF: Nuclear repulsion	3974076.22441
FMO2-HF: Total energy	-115318.008593
FMO2-MP2: Total energy	-115659.726541

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:ASP)

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

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.
-56.506	-60.698	29.421	-12.432	-12.798	0.105

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.034

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	SER	0	0.005	0.001	1.718	-27.959	-37.173	26.041	-9.943	-6.884	0.080
4	A	5	VAL	0	0.044	0.025	2.469	-15.431	-12.534	2.441	-1.682	-3.655	0.022
5	A	6	THR	0	-0.057	-0.040	3.929	-2.117	-1.822	0.001	-0.100	-0.197	0.000
37	A	38	TYR	0	-0.041	-0.050	4.342	0.757	0.857	-0.001	-0.005	-0.094	0.000
38	A	39	SER	0	-0.138	-0.092	4.118	-6.215	-6.083	-0.001	-0.044	-0.088	0.000
41	A	42	ILE	0	-0.040	-0.022	2.733	-3.117	-1.700	0.942	-0.653	-1.706	0.003
42	A	43	SER	0	0.008	-0.017	5.130	1.641	1.703	-0.001	-0.001	-0.060	0.000
46	A	47	ILE	0	-0.047	-0.026	4.625	-1.131	-1.012	-0.001	-0.004	-0.114	0.000
6	A	7	HIS	0	-0.037	-0.031	6.152	-0.444	-0.444	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.017	0.016	7.489	-0.788	-0.788	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.002	0.006	7.955	-0.565	-0.565	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.014	0.006	9.917	-0.305	-0.305	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.009	0.007	11.069	-0.268	-0.268	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.009	0.009	12.879	-0.100	-0.100	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.042	-0.023	13.022	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.885	-0.940	15.880	0.242	0.242	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.018	-0.009	17.481	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.015	0.003	16.845	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.013	0.002	20.008	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.074	-0.038	21.911	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.059	-0.031	22.207	0.033	0.033	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.023	-0.044	22.560	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.005	-0.010	24.643	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.027	0.002	26.471	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.028	0.011	26.043	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.862	-0.952	26.291	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.900	0.947	23.769	0.173	0.173	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.008	0.020	21.223	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.011	-0.015	21.103	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.008	0.008	21.454	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.006	-0.001	18.309	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.007	-0.018	16.378	-0.191	-0.191	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.054	-0.007	16.901	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.026	0.006	16.106	-0.368	-0.368	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.029	0.021	12.875	-0.338	-0.338	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.020	-0.013	10.830	-0.609	-0.609	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.044	-0.011	10.896	-0.701	-0.701	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.040	-0.001	9.911	0.053	0.053	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.818	-0.880	8.696	-7.422	-7.422	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.021	-0.017	5.534	0.709	0.709	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.040	-0.010	5.029	1.591	1.591	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.795	-0.917	7.487	5.161	5.161	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.913	-0.948	9.115	0.811	0.811	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.820	-0.894	8.092	1.277	1.277	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.024	0.012	8.617	-0.751	-0.751	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.002	0.005	12.192	-0.442	-0.442	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.867	0.933	9.924	1.886	1.886	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.010	-0.003	9.534	-0.222	-0.222	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.013	0.007	13.026	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	53	TYR	0	0.007	0.008	15.892	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.865	-0.920	14.580	-1.623	-1.623	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.026	-0.002	16.037	0.020	0.020	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.063	-0.023	18.387	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.007	-0.018	19.592	0.012	0.012	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.057	-0.019	17.646	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.111	-0.079	21.484	0.061	0.061	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.922	-0.957	24.021	-0.251	-0.251	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.715	-0.804	24.567	0.080	0.080	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.030	0.012	24.240	0.045	0.045	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.735	0.853	24.594	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.054	-0.020	19.327	0.088	0.088	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.010	-0.009	18.963	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.007	-0.005	12.359	0.142	0.142	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.955	0.986	16.083	-0.885	-0.885	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.062	0.039	15.602	0.329	0.329	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.829	0.890	14.770	-3.165	-3.165	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.020	0.002	18.569	-0.157	-0.157	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.914	-0.950	19.993	1.108	1.108	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.099	-0.066	20.273	-0.123	-0.123	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.015	-0.007	23.134	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.007	0.000	26.911	0.030	0.030	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.002	-0.001	29.541	0.038	0.038	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.037	-0.019	31.930	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.029	0.024	34.521	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.925	-0.956	37.836	0.405	0.405	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.064	-0.037	41.071	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.027	-0.025	43.952	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.027	0.008	42.823	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.001	-0.020	46.857	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.969	-0.978	45.704	0.286	0.286	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.051	-0.031	47.815	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.025	0.007	51.012	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.030	-0.018	53.784	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.881	-0.951	57.386	0.164	0.164	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.892	-0.937	60.009	0.139	0.139	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.895	-0.959	61.709	0.124	0.124	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.023	-0.002	63.302	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.051	-0.040	59.677	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.001	0.016	57.135	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.008	0.009	58.732	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.040	-0.020	60.367	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.030	0.027	52.754	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.012	0.001	55.448	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.009	-0.012	56.444	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.078	-0.039	55.155	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.040	-0.004	50.483	0.007	0.007	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.011	-0.018	51.989	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.884	0.965	54.307	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.049	0.020	55.917	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.098	-0.061	58.652	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.025	0.028	60.753	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.018	-0.007	58.488	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.006	-0.028	63.202	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.034	0.020	64.417	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.064	-0.037	65.736	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.036	0.028	59.545	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.042	0.025	59.929	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.058	-0.065	52.472	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.032	0.007	53.183	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.797	0.869	48.949	-0.192	-0.192	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.042	0.017	47.826	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.746	-0.837	46.348	0.206	0.206	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.035	0.021	44.178	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.011	-0.009	43.222	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.050	0.032	43.949	0.016	0.016	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.705	-0.805	44.093	0.209	0.209	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.006	0.000	45.876	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.070	-0.060	47.138	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.009	-0.005	47.967	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.011	-0.003	49.299	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.030	-0.018	51.923	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.913	0.961	53.987	-0.169	-0.169	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.042	0.019	52.235	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.011	0.007	55.893	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.008	-0.019	57.269	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.037	0.023	59.061	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.035	0.016	54.188	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.040	-0.008	58.533	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.046	-0.025	61.674	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.031	-0.020	58.337	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.020	-0.012	56.056	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	TRP	0	0.011	0.005	54.733	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.841	-0.879	61.040	0.070	0.070	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.013	-0.009	62.526	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.032	0.013	58.348	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.026	-0.001	62.259	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.048	-0.023	64.580	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.020	0.000	62.190	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.854	-0.931	63.801	0.048	0.048	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.016	-0.005	59.103	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.009	0.012	55.559	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.014	-0.002	52.878	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.013	0.003	49.812	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.738	-0.841	49.292	0.156	0.156	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.038	0.015	44.941	0.010	0.010	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.780	0.880	44.381	-0.138	-0.138	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.034	-0.008	43.938	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.015	0.006	44.093	0.023	0.023	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.047	0.015	39.418	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.002	0.011	39.362	0.014	0.014	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.028	0.010	39.791	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.039	-0.024	39.467	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.015	-0.042	39.383	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.054	-0.035	41.636	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.025	0.010	44.211	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.001	0.018	42.844	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.041	0.014	44.891	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.014	0.012	47.780	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.013	-0.005	48.483	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.034	0.007	45.896	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.006	-0.008	50.499	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.082	-0.048	53.521	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.011	-0.015	52.272	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.015	0.008	51.326	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.830	-0.884	55.932	0.033	0.033	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.041	-0.026	58.336	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.934	-0.961	59.443	0.043	0.043	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.029	-0.038	56.967	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.847	0.952	51.504	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.067	0.036	50.485	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.006	-0.003	43.930	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.037	-0.017	45.902	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.059	0.011	40.343	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.006	0.008	39.456	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.050	-0.008	36.700	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.036	0.017	31.269	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.000	-0.012	31.768	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.965	1.000	26.425	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.006	-0.018	26.440	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.066	-0.034	30.150	0.032	0.032	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.007	-0.008	33.135	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.091	-0.069	35.672	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.001	-0.001	37.464	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.858	-0.880	39.085	0.084	0.084	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.914	-0.971	41.701	0.022	0.022	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.052	-0.016	42.738	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.013	-0.014	45.482	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.008	0.003	49.079	0.008	0.008	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.033	-0.030	50.100	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.006	0.011	54.010	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.898	0.954	57.318	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.059	0.044	55.886	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.040	-0.028	58.326	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.060	0.029	59.806	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.812	0.880	62.095	-0.075	-0.075	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.022	0.015	59.101	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.027	-0.022	57.871	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.012	0.003	58.715	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.031	-0.054	57.153	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.885	0.942	58.215	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.884	0.959	60.575	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.072	0.056	57.857	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.011	-0.021	52.472	0.006	0.006	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.001	0.007	51.977	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.000	0.001	46.554	0.008	0.008	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.044	-0.006	48.019	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.012	-0.029	42.346	0.007	0.007	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.006	-0.037	42.015	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	HIS	1	0.864	0.914	36.660	-0.250	-0.250	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.029	-0.027	36.895	0.026	0.026	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.016	-0.009	39.119	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.037	0.008	36.501	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.037	0.017	35.025	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.004	0.013	37.293	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.006	0.002	40.662	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.727	-0.813	35.911	0.229	0.229	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.842	-0.907	37.175	0.176	0.176	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.012	-0.012	40.630	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.007	0.001	42.554	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	223	TYR	0	0.010	-0.013	39.068	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.018	0.007	42.257	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.043	-0.017	44.600	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.040	-0.035	42.852	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.002	-0.008	43.216	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.032	-0.019	45.363	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.032	-0.012	48.459	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.727	0.876	50.361	-0.052	-0.052	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.020	-0.028	49.865	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.022	0.008	49.683	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.017	-0.011	43.844	0.011	0.011	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.029	-0.017	47.187	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.028	0.017	45.666	0.011	0.011	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.771	-0.867	40.504	0.191	0.191	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.002	0.006	35.794	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.097	-0.060	37.359	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.052	-0.039	34.815	0.013	0.013	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.015	0.013	32.124	0.025	0.025	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.090	-0.035	30.987	0.043	0.043	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.042	0.017	32.009	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	243	MET	0	0.023	0.017	31.501	0.028	0.028	0.000	0.000	0.000	0.000
243	A	244	HIS	1	0.817	0.902	31.225	-0.225	-0.225	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.042	0.022	25.783	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.862	0.942	25.488	-0.410	-0.410	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.022	0.013	20.705	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.001	0.000	19.204	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.017	-0.011	17.279	0.108	0.108	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.040	0.011	12.059	-0.144	-0.144	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.007	0.001	13.617	0.194	0.194	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.905	-0.959	9.974	4.316	4.316	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.029	0.010	8.394	1.155	1.155	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.012	-0.012	10.916	-0.943	-0.943	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.004	0.010	9.501	-0.564	-0.564	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.051	-0.026	13.472	-0.158	-0.158	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.030	0.015	15.722	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.024	-0.002	17.587	-0.029	-0.029	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.041	0.012	20.384	-0.078	-0.078	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.007	0.016	22.856	0.033	0.033	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.021	-0.003	26.432	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.047	-0.014	28.254	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.008	0.015	30.178	0.030	0.030	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.012	0.001	32.803	0.011	0.011	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.003	0.012	35.996	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.737	-0.869	38.524	0.016	0.016	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.007	-0.010	41.829	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.093	-0.043	43.458	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.036	-0.014	41.514	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.906	-0.942	38.769	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.042	-0.033	32.992	0.018	0.018	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.036	0.014	34.938	0.005	0.005	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.037	-0.032	29.388	0.020	0.020	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.003	-0.009	30.364	0.036	0.036	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.031	-0.010	30.718	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.022	-0.003	31.489	0.018	0.018	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.042	-0.014	35.250	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.017	-0.001	37.507	0.012	0.012	0.000	0.000	0.000	0.000
278	A	279	PRO	0	-0.041	-0.020	39.955	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.767	-0.862	43.637	0.036	0.036	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.062	-0.032	46.451	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.007	-0.007	41.128	0.011	0.011	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.055	-0.012	45.071	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.025	0.006	43.883	0.012	0.012	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.010	-0.003	43.930	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.954	-0.974	45.841	0.169	0.169	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.870	-0.933	48.574	0.100	0.100	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.007	0.005	47.819	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.006	-0.008	49.947	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.867	-0.932	53.172	0.093	0.093	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.891	0.947	50.656	-0.062	-0.062	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.037	0.001	53.039	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.830	0.914	54.503	-0.101	-0.101	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.870	-0.925	54.988	0.055	0.055	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.020	-0.014	53.363	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.007	0.003	56.845	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.059	-0.029	59.653	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.066	-0.034	59.980	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.023	0.032	59.139	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.030	-0.022	60.411	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.028	-0.020	63.519	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.090	-0.040	62.844	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	ALA	-1	-0.913	-0.944	66.475	0.003	0.003	0.000	0.000	0.000	0.000

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