FMO DATABASE

FMODB ID: 15KKZ

Calculation Name: 1V9D-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V9D

Chain ID: A

ChEMBL ID:

UniProt ID: O08808

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	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4000640.541317
FMO2-HF: Nuclear repulsion	3872299.929887
FMO2-HF: Total energy	-128340.61143
FMO2-MP2: Total energy	-128708.019492

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:829:VAL)

Summations of interaction energy for fragment #1(A:829:VAL)

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.
-144.302	-143.437	-0.005	-0.381	-0.479	-0.001

Interaction energy analysis for fragmet #1(A:829:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / 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	831	GLU	-1	-0.895	-0.917	3.885	-37.222	-36.357	-0.005	-0.381	-0.479	-0.001
4	A	832	LEU	0	-0.053	-0.021	6.218	2.220	2.220	0.000	0.000	0.000	0.000
5	A	833	LYS	1	0.874	0.918	8.902	28.220	28.220	0.000	0.000	0.000	0.000
6	A	834	VAL	0	-0.054	-0.021	12.230	1.983	1.983	0.000	0.000	0.000	0.000
7	A	835	LEU	0	-0.049	-0.014	12.481	0.964	0.964	0.000	0.000	0.000	0.000
8	A	836	ASP	-1	-0.759	-0.845	12.653	-20.591	-20.591	0.000	0.000	0.000	0.000
9	A	837	SER	0	0.004	-0.022	11.155	-0.203	-0.203	0.000	0.000	0.000	0.000
10	A	838	LYS	1	0.911	0.958	12.069	16.886	16.886	0.000	0.000	0.000	0.000
11	A	839	THR	0	0.011	-0.024	14.849	0.043	0.043	0.000	0.000	0.000	0.000
12	A	840	ALA	0	0.055	0.026	10.228	0.143	0.143	0.000	0.000	0.000	0.000
13	A	841	GLN	0	-0.037	0.000	11.033	0.397	0.397	0.000	0.000	0.000	0.000
14	A	842	ASN	0	-0.034	-0.025	11.954	0.072	0.072	0.000	0.000	0.000	0.000
15	A	843	LEU	0	0.028	0.015	13.599	0.560	0.560	0.000	0.000	0.000	0.000
16	A	844	SER	0	-0.013	-0.013	9.704	-0.397	-0.397	0.000	0.000	0.000	0.000
17	A	845	ILE	0	-0.035	-0.013	11.599	0.530	0.530	0.000	0.000	0.000	0.000
18	A	846	PHE	0	-0.017	-0.006	14.339	1.037	1.037	0.000	0.000	0.000	0.000
19	A	847	LEU	0	0.016	0.003	13.021	0.875	0.875	0.000	0.000	0.000	0.000
20	A	848	GLY	0	0.017	0.015	13.546	0.471	0.471	0.000	0.000	0.000	0.000
21	A	849	SER	0	-0.062	-0.037	14.083	0.784	0.784	0.000	0.000	0.000	0.000
22	A	850	PHE	0	-0.036	-0.030	17.907	0.752	0.752	0.000	0.000	0.000	0.000
23	A	851	ARG	1	0.890	0.946	15.596	17.876	17.876	0.000	0.000	0.000	0.000
24	A	852	MET	0	0.033	0.047	17.959	0.276	0.276	0.000	0.000	0.000	0.000
25	A	853	PRO	0	0.029	0.009	17.501	-0.823	-0.823	0.000	0.000	0.000	0.000
26	A	854	TYR	0	0.074	0.024	12.063	0.853	0.853	0.000	0.000	0.000	0.000
27	A	855	GLN	0	0.014	0.001	18.428	0.452	0.452	0.000	0.000	0.000	0.000
28	A	856	GLU	-1	-0.942	-0.962	21.279	-11.810	-11.810	0.000	0.000	0.000	0.000
29	A	857	ILE	0	0.018	0.002	18.865	0.543	0.543	0.000	0.000	0.000	0.000
30	A	858	LYS	1	0.892	0.943	22.440	12.831	12.831	0.000	0.000	0.000	0.000
31	A	859	ASN	0	-0.017	-0.022	24.237	0.511	0.511	0.000	0.000	0.000	0.000
32	A	860	VAL	0	0.057	0.028	26.428	0.479	0.479	0.000	0.000	0.000	0.000
33	A	861	ILE	0	-0.022	-0.012	24.570	0.396	0.396	0.000	0.000	0.000	0.000
34	A	862	LEU	0	-0.049	-0.025	28.050	0.267	0.267	0.000	0.000	0.000	0.000
35	A	863	GLU	-1	-0.791	-0.891	30.298	-9.779	-9.779	0.000	0.000	0.000	0.000
36	A	864	VAL	0	-0.019	-0.007	31.736	0.360	0.360	0.000	0.000	0.000	0.000
37	A	865	ASN	0	-0.004	-0.016	30.880	0.507	0.507	0.000	0.000	0.000	0.000
38	A	866	GLU	-1	-0.753	-0.884	32.470	-8.515	-8.515	0.000	0.000	0.000	0.000
39	A	867	ALA	0	-0.041	0.001	33.895	0.089	0.089	0.000	0.000	0.000	0.000
40	A	868	VAL	0	-0.041	-0.020	27.482	-0.158	-0.158	0.000	0.000	0.000	0.000
41	A	869	LEU	0	-0.046	-0.019	28.731	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	870	THR	0	0.047	0.016	29.122	0.210	0.210	0.000	0.000	0.000	0.000
43	A	871	GLU	-1	-0.779	-0.883	30.196	-9.362	-9.362	0.000	0.000	0.000	0.000
44	A	872	SER	0	0.037	0.019	28.286	-0.415	-0.415	0.000	0.000	0.000	0.000
45	A	873	MET	0	-0.021	0.010	25.045	-0.393	-0.393	0.000	0.000	0.000	0.000
46	A	874	ILE	0	0.026	0.014	25.528	-0.515	-0.515	0.000	0.000	0.000	0.000
47	A	875	GLN	0	-0.009	-0.008	27.159	-0.422	-0.422	0.000	0.000	0.000	0.000
48	A	876	ASN	0	-0.071	-0.045	22.982	-0.566	-0.566	0.000	0.000	0.000	0.000
49	A	877	LEU	0	0.008	0.007	21.438	-0.631	-0.631	0.000	0.000	0.000	0.000
50	A	878	ILE	0	-0.018	-0.014	23.213	-0.433	-0.433	0.000	0.000	0.000	0.000
51	A	879	LYS	1	0.904	0.956	23.099	12.893	12.893	0.000	0.000	0.000	0.000
52	A	880	GLN	0	0.005	-0.001	18.839	-0.790	-0.790	0.000	0.000	0.000	0.000
53	A	881	MET	0	-0.049	0.002	19.155	-0.990	-0.990	0.000	0.000	0.000	0.000
54	A	882	PRO	0	0.055	0.036	17.216	0.525	0.525	0.000	0.000	0.000	0.000
55	A	883	GLU	-1	-0.855	-0.894	19.956	-13.826	-13.826	0.000	0.000	0.000	0.000
56	A	884	PRO	0	-0.004	-0.020	22.429	-0.415	-0.415	0.000	0.000	0.000	0.000
57	A	885	GLU	-1	-0.869	-0.938	23.335	-12.477	-12.477	0.000	0.000	0.000	0.000
58	A	886	GLN	0	-0.004	-0.015	18.165	-0.887	-0.887	0.000	0.000	0.000	0.000
59	A	887	LEU	0	-0.023	-0.014	19.343	-0.537	-0.537	0.000	0.000	0.000	0.000
60	A	888	LYS	1	0.964	0.988	21.006	11.613	11.613	0.000	0.000	0.000	0.000
61	A	889	MET	0	0.037	0.034	19.141	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	890	LEU	0	0.011	0.009	14.486	-0.438	-0.438	0.000	0.000	0.000	0.000
63	A	891	SER	0	-0.111	-0.069	18.148	0.110	0.110	0.000	0.000	0.000	0.000
64	A	892	GLU	-1	-0.960	-0.994	20.964	-13.121	-13.121	0.000	0.000	0.000	0.000
65	A	893	LEU	0	-0.008	0.007	14.490	0.023	0.023	0.000	0.000	0.000	0.000
66	A	894	LYS	1	0.883	0.931	16.538	12.616	12.616	0.000	0.000	0.000	0.000
67	A	895	GLU	-1	-0.964	-0.958	17.946	-15.041	-15.041	0.000	0.000	0.000	0.000
68	A	896	GLU	-1	-0.873	-0.951	13.088	-21.462	-21.462	0.000	0.000	0.000	0.000
69	A	897	TYR	0	0.032	0.013	12.496	-1.953	-1.953	0.000	0.000	0.000	0.000
70	A	898	ASP	-1	-0.894	-0.949	11.767	-21.708	-21.708	0.000	0.000	0.000	0.000
71	A	899	ASP	-1	-0.899	-0.946	8.515	-28.911	-28.911	0.000	0.000	0.000	0.000
72	A	900	LEU	0	-0.039	-0.005	7.625	-5.201	-5.201	0.000	0.000	0.000	0.000
73	A	901	ALA	0	0.013	0.001	6.445	-2.359	-2.359	0.000	0.000	0.000	0.000
74	A	902	GLU	-1	-0.894	-0.940	7.296	-25.542	-25.542	0.000	0.000	0.000	0.000
75	A	903	SER	0	0.003	-0.003	9.381	1.650	1.650	0.000	0.000	0.000	0.000
76	A	904	GLU	-1	-0.775	-0.885	10.547	-25.337	-25.337	0.000	0.000	0.000	0.000
77	A	905	GLN	0	-0.009	-0.009	10.650	2.184	2.184	0.000	0.000	0.000	0.000
78	A	906	PHE	0	0.026	-0.002	13.137	1.903	1.903	0.000	0.000	0.000	0.000
79	A	907	GLY	0	0.025	0.003	15.006	1.329	1.329	0.000	0.000	0.000	0.000
80	A	908	VAL	0	-0.001	0.004	15.053	1.162	1.162	0.000	0.000	0.000	0.000
81	A	909	VAL	0	-0.013	-0.004	17.303	1.151	1.151	0.000	0.000	0.000	0.000
82	A	910	MET	0	0.012	0.004	19.273	1.199	1.199	0.000	0.000	0.000	0.000
83	A	911	GLY	0	0.025	0.021	20.417	0.765	0.765	0.000	0.000	0.000	0.000
84	A	912	THR	0	-0.099	-0.046	21.903	0.661	0.661	0.000	0.000	0.000	0.000
85	A	913	VAL	0	-0.018	-0.006	24.107	0.542	0.542	0.000	0.000	0.000	0.000
86	A	914	PRO	0	0.023	0.008	26.452	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	915	ARG	1	0.881	0.919	29.821	9.108	9.108	0.000	0.000	0.000	0.000
88	A	916	LEU	0	0.044	0.041	23.818	0.252	0.252	0.000	0.000	0.000	0.000
89	A	917	ARG	1	0.878	0.904	23.544	13.005	13.005	0.000	0.000	0.000	0.000
90	A	918	PRO	0	0.018	0.006	29.233	0.072	0.072	0.000	0.000	0.000	0.000
91	A	919	ARG	1	0.782	0.884	29.037	10.245	10.245	0.000	0.000	0.000	0.000
92	A	920	LEU	0	0.033	0.005	25.450	0.171	0.171	0.000	0.000	0.000	0.000
93	A	921	ASN	0	0.011	0.007	30.165	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	922	ALA	0	0.004	0.001	33.028	0.236	0.236	0.000	0.000	0.000	0.000
95	A	923	ILE	0	0.005	0.002	30.796	0.218	0.218	0.000	0.000	0.000	0.000
96	A	924	LEU	0	-0.029	-0.008	31.615	0.097	0.097	0.000	0.000	0.000	0.000
97	A	925	PHE	0	0.008	0.002	33.809	0.227	0.227	0.000	0.000	0.000	0.000
98	A	926	LYS	1	0.854	0.923	36.966	8.294	8.294	0.000	0.000	0.000	0.000
99	A	927	LEU	0	-0.068	-0.028	32.688	0.119	0.119	0.000	0.000	0.000	0.000
100	A	928	GLN	0	-0.006	-0.021	35.505	0.180	0.180	0.000	0.000	0.000	0.000
101	A	929	PHE	0	-0.023	-0.006	38.658	0.239	0.239	0.000	0.000	0.000	0.000
102	A	930	SER	0	0.032	0.004	42.019	0.120	0.120	0.000	0.000	0.000	0.000
103	A	931	GLU	-1	-0.851	-0.920	40.215	-7.637	-7.637	0.000	0.000	0.000	0.000
104	A	932	GLN	0	-0.061	-0.044	40.949	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	933	VAL	0	-0.057	-0.030	43.901	0.165	0.165	0.000	0.000	0.000	0.000
106	A	934	GLU	-1	-0.973	-0.991	46.015	-6.643	-6.643	0.000	0.000	0.000	0.000
107	A	935	ASN	0	0.001	-0.008	43.425	0.208	0.208	0.000	0.000	0.000	0.000
108	A	936	ILE	0	-0.020	-0.001	46.866	0.085	0.085	0.000	0.000	0.000	0.000
109	A	937	LYS	1	0.946	0.968	49.714	6.146	6.146	0.000	0.000	0.000	0.000
110	A	938	PRO	0	0.025	0.007	50.901	0.162	0.162	0.000	0.000	0.000	0.000
111	A	939	GLU	-1	-0.816	-0.896	51.445	-6.017	-6.017	0.000	0.000	0.000	0.000
112	A	940	ILE	0	0.026	-0.004	53.595	0.124	0.124	0.000	0.000	0.000	0.000
113	A	941	VAL	0	-0.022	-0.004	56.366	0.129	0.129	0.000	0.000	0.000	0.000
114	A	942	SER	0	-0.021	-0.021	56.521	0.123	0.123	0.000	0.000	0.000	0.000
115	A	943	VAL	0	0.060	0.018	58.531	0.101	0.101	0.000	0.000	0.000	0.000
116	A	944	THR	0	-0.021	-0.016	60.173	0.103	0.103	0.000	0.000	0.000	0.000
117	A	945	ALA	0	0.022	0.011	62.052	0.095	0.095	0.000	0.000	0.000	0.000
118	A	946	ALA	0	0.001	0.013	63.130	0.089	0.089	0.000	0.000	0.000	0.000
119	A	947	CYS	0	-0.035	-0.026	64.290	0.090	0.090	0.000	0.000	0.000	0.000
120	A	948	GLU	-1	-0.994	-0.998	66.271	-4.790	-4.790	0.000	0.000	0.000	0.000
121	A	949	GLU	-1	-0.784	-0.890	65.741	-4.885	-4.885	0.000	0.000	0.000	0.000
122	A	950	LEU	0	0.001	0.008	69.072	0.077	0.077	0.000	0.000	0.000	0.000
123	A	951	ARG	1	0.883	0.953	70.852	4.413	4.413	0.000	0.000	0.000	0.000
124	A	952	LYS	1	0.879	0.937	69.262	4.703	4.703	0.000	0.000	0.000	0.000
125	A	953	SER	0	0.034	0.035	74.043	0.043	0.043	0.000	0.000	0.000	0.000
126	A	954	GLU	-1	-0.861	-0.944	75.707	-4.101	-4.101	0.000	0.000	0.000	0.000
127	A	955	ASN	0	-0.043	-0.021	76.982	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	956	PHE	0	0.018	0.013	74.144	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	957	SER	0	-0.030	-0.020	76.567	0.017	0.017	0.000	0.000	0.000	0.000
130	A	958	SER	0	-0.057	-0.023	78.485	0.036	0.036	0.000	0.000	0.000	0.000
131	A	959	LEU	0	-0.084	-0.039	77.817	0.043	0.043	0.000	0.000	0.000	0.000
132	A	960	LEU	-1	-0.967	-0.971	77.666	-4.051	-4.051	0.000	0.000	0.000	0.000
133	A	985	SER	0	0.075	0.014	72.931	0.003	0.003	0.000	0.000	0.000	0.000
134	A	986	PHE	0	0.007	0.001	74.604	0.007	0.007	0.000	0.000	0.000	0.000
135	A	987	LEU	0	0.040	0.021	74.495	0.033	0.033	0.000	0.000	0.000	0.000
136	A	988	CYS	0	0.015	0.008	72.379	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	989	LYS	1	0.973	0.991	75.166	4.137	4.137	0.000	0.000	0.000	0.000
138	A	990	LEU	0	-0.008	-0.003	78.385	0.036	0.036	0.000	0.000	0.000	0.000
139	A	991	ARG	1	0.957	0.969	70.448	4.538	4.538	0.000	0.000	0.000	0.000
140	A	992	ASP	-1	-0.911	-0.946	75.483	-4.323	-4.323	0.000	0.000	0.000	0.000
141	A	993	THR	0	-0.081	-0.035	78.043	0.031	0.031	0.000	0.000	0.000	0.000
142	A	994	LYS	1	0.984	0.979	80.984	4.007	4.007	0.000	0.000	0.000	0.000
143	A	995	SER	0	-0.016	-0.012	83.609	0.011	0.011	0.000	0.000	0.000	0.000
144	A	996	ALA	0	-0.004	-0.005	86.699	0.003	0.003	0.000	0.000	0.000	0.000
145	A	997	ASP	-1	-0.808	-0.883	89.226	-3.648	-3.648	0.000	0.000	0.000	0.000
146	A	998	GLN	0	-0.035	-0.037	84.828	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	999	LYS	1	0.878	0.936	84.090	3.613	3.613	0.000	0.000	0.000	0.000
148	A	1000	MET	0	0.006	0.015	82.949	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	1001	THR	0	-0.045	-0.008	78.924	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	1002	LEU	0	0.014	0.010	82.350	0.023	0.023	0.000	0.000	0.000	0.000
151	A	1003	LEU	0	0.013	0.016	75.896	0.020	0.020	0.000	0.000	0.000	0.000
152	A	1004	HIS	0	-0.001	-0.020	77.689	0.045	0.045	0.000	0.000	0.000	0.000
153	A	1005	PHE	0	-0.010	0.003	81.638	0.033	0.033	0.000	0.000	0.000	0.000
154	A	1006	LEU	0	0.051	0.027	80.972	0.031	0.031	0.000	0.000	0.000	0.000
155	A	1007	ALA	0	0.033	0.013	79.944	0.013	0.013	0.000	0.000	0.000	0.000
156	A	1008	GLU	-1	-0.840	-0.908	81.888	-3.788	-3.788	0.000	0.000	0.000	0.000
157	A	1009	LEU	0	-0.013	-0.003	84.890	0.033	0.033	0.000	0.000	0.000	0.000
158	A	1010	CYS	0	-0.021	-0.009	82.615	0.018	0.018	0.000	0.000	0.000	0.000
159	A	1011	GLU	-1	-0.823	-0.889	82.011	-3.976	-3.976	0.000	0.000	0.000	0.000
160	A	1012	ASN	0	-0.112	-0.058	84.161	0.029	0.029	0.000	0.000	0.000	0.000
161	A	1013	ASP	-1	-0.915	-0.961	87.974	-3.559	-3.559	0.000	0.000	0.000	0.000
162	A	1014	HIS	0	-0.024	-0.012	84.400	0.006	0.006	0.000	0.000	0.000	0.000
163	A	1015	PRO	0	0.049	0.022	83.748	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	1016	GLU	-1	-0.851	-0.905	81.931	-3.983	-3.983	0.000	0.000	0.000	0.000
165	A	1017	VAL	0	0.007	0.003	78.882	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	1018	LEU	0	-0.074	-0.040	77.342	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	1019	LYS	1	0.875	0.911	75.869	3.967	3.967	0.000	0.000	0.000	0.000
168	A	1020	PHE	0	0.024	0.015	72.921	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	1021	PRO	0	-0.066	-0.049	71.696	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	1022	ASP	-1	-0.918	-0.959	69.699	-4.619	-4.619	0.000	0.000	0.000	0.000
171	A	1023	GLU	-1	-0.949	-0.957	69.339	-4.558	-4.558	0.000	0.000	0.000	0.000
172	A	1024	LEU	0	-0.050	-0.023	67.983	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	1025	ALA	0	0.040	0.020	64.382	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	1026	HIS	0	-0.117	-0.092	60.064	-0.217	-0.217	0.000	0.000	0.000	0.000
175	A	1027	VAL	0	0.028	0.023	61.665	-0.095	-0.095	0.000	0.000	0.000	0.000
176	A	1028	GLU	-1	-0.816	-0.891	59.708	-5.444	-5.444	0.000	0.000	0.000	0.000
177	A	1029	LYS	1	0.865	0.949	57.484	5.408	5.408	0.000	0.000	0.000	0.000
178	A	1030	ALA	0	0.027	0.006	57.757	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	1031	SER	0	-0.062	-0.034	59.773	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	1032	ARG	1	0.780	0.869	55.053	5.670	5.670	0.000	0.000	0.000	0.000
181	A	1033	VAL	0	-0.018	0.020	54.401	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	1034	SER	0	-0.020	-0.005	52.480	0.003	0.003	0.000	0.000	0.000	0.000
183	A	1035	ALA	0	0.029	0.009	53.702	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	1036	GLU	-1	-0.844	-0.910	51.902	-6.291	-6.291	0.000	0.000	0.000	0.000
185	A	1037	ASN	0	0.016	-0.006	49.412	-0.154	-0.154	0.000	0.000	0.000	0.000
186	A	1038	LEU	0	0.031	0.032	49.734	-0.139	-0.139	0.000	0.000	0.000	0.000
187	A	1039	GLN	0	-0.059	-0.028	51.317	-0.130	-0.130	0.000	0.000	0.000	0.000
188	A	1040	LYS	1	0.882	0.927	47.505	6.456	6.456	0.000	0.000	0.000	0.000
189	A	1041	SER	0	-0.017	-0.018	46.544	-0.188	-0.188	0.000	0.000	0.000	0.000
190	A	1042	LEU	0	0.010	0.009	47.060	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	1043	ASP	-1	-0.858	-0.931	49.030	-6.269	-6.269	0.000	0.000	0.000	0.000
192	A	1044	GLN	0	-0.034	-0.011	42.187	-0.138	-0.138	0.000	0.000	0.000	0.000
193	A	1045	MET	0	-0.006	0.019	44.210	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	1046	LYS	1	0.866	0.941	45.325	6.241	6.241	0.000	0.000	0.000	0.000
195	A	1047	LYS	1	0.851	0.919	41.275	7.715	7.715	0.000	0.000	0.000	0.000
196	A	1048	GLN	0	0.044	0.024	39.107	0.072	0.072	0.000	0.000	0.000	0.000
197	A	1049	ILE	0	0.002	0.006	41.516	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	1050	ALA	0	0.039	0.019	43.712	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	1051	ASP	-1	-0.842	-0.909	39.556	-7.863	-7.863	0.000	0.000	0.000	0.000
200	A	1052	VAL	0	0.022	0.011	37.926	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	1053	GLU	-1	-0.896	-0.944	40.092	-6.832	-6.832	0.000	0.000	0.000	0.000
202	A	1054	ARG	1	0.839	0.922	40.950	7.628	7.628	0.000	0.000	0.000	0.000
203	A	1055	ASP	-1	-0.896	-0.961	36.673	-8.808	-8.808	0.000	0.000	0.000	0.000
204	A	1056	VAL	0	-0.057	-0.033	38.403	-0.154	-0.154	0.000	0.000	0.000	0.000
205	A	1057	GLN	0	-0.013	-0.007	40.178	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	1058	ASN	0	-0.058	-0.023	39.806	0.024	0.024	0.000	0.000	0.000	0.000
207	A	1059	PHE	0	-0.010	0.003	32.881	-0.300	-0.300	0.000	0.000	0.000	0.000
208	A	1060	PRO	0	-0.052	-0.026	33.987	0.158	0.158	0.000	0.000	0.000	0.000
209	A	1061	ALA	0	0.027	0.015	37.068	0.013	0.013	0.000	0.000	0.000	0.000
210	A	1062	ALA	0	0.013	0.012	35.386	-0.224	-0.224	0.000	0.000	0.000	0.000
211	A	1063	THR	0	-0.028	-0.018	32.544	0.134	0.134	0.000	0.000	0.000	0.000
212	A	1064	ASP	-1	-0.872	-0.942	31.864	-9.794	-9.794	0.000	0.000	0.000	0.000
213	A	1065	GLU	-1	-0.911	-0.961	34.518	-7.990	-7.990	0.000	0.000	0.000	0.000
214	A	1066	LYS	1	0.764	0.895	28.755	10.210	10.210	0.000	0.000	0.000	0.000
215	A	1067	ASP	-1	-0.803	-0.888	32.621	-9.522	-9.522	0.000	0.000	0.000	0.000
216	A	1068	LYS	1	0.891	0.953	33.696	8.447	8.447	0.000	0.000	0.000	0.000
217	A	1069	PHE	0	0.011	0.013	33.881	0.168	0.168	0.000	0.000	0.000	0.000
218	A	1070	VAL	0	0.029	0.009	35.915	0.176	0.176	0.000	0.000	0.000	0.000
219	A	1071	GLU	-1	-0.890	-0.928	39.157	-7.535	-7.535	0.000	0.000	0.000	0.000
220	A	1072	LYS	1	0.845	0.909	35.839	8.697	8.697	0.000	0.000	0.000	0.000
221	A	1073	MET	0	-0.023	-0.011	37.182	0.131	0.131	0.000	0.000	0.000	0.000
222	A	1074	THR	0	-0.020	-0.025	40.332	0.139	0.139	0.000	0.000	0.000	0.000
223	A	1075	SER	0	-0.035	-0.011	43.598	0.211	0.211	0.000	0.000	0.000	0.000
224	A	1076	PHE	0	0.044	0.012	41.354	0.097	0.097	0.000	0.000	0.000	0.000
225	A	1077	VAL	0	0.015	0.010	42.231	0.068	0.068	0.000	0.000	0.000	0.000
226	A	1078	LYS	1	0.938	0.982	44.726	6.413	6.413	0.000	0.000	0.000	0.000
227	A	1079	ASP	-1	-0.878	-0.943	46.560	-6.421	-6.421	0.000	0.000	0.000	0.000
228	A	1080	ALA	0	0.000	-0.007	44.709	0.106	0.106	0.000	0.000	0.000	0.000
229	A	1081	GLN	0	-0.037	-0.033	46.859	0.155	0.155	0.000	0.000	0.000	0.000
230	A	1082	GLU	-1	-0.920	-0.945	49.635	-5.801	-5.801	0.000	0.000	0.000	0.000
231	A	1083	GLN	0	-0.022	-0.026	49.046	0.186	0.186	0.000	0.000	0.000	0.000
232	A	1084	TYR	0	0.006	0.002	48.965	0.122	0.122	0.000	0.000	0.000	0.000
233	A	1085	ASN	0	0.002	-0.005	50.867	0.068	0.068	0.000	0.000	0.000	0.000
234	A	1086	LYS	1	0.862	0.932	54.205	5.917	5.917	0.000	0.000	0.000	0.000
235	A	1087	LEU	0	0.008	0.008	49.975	0.099	0.099	0.000	0.000	0.000	0.000
236	A	1088	ARG	1	0.920	0.953	52.566	6.058	6.058	0.000	0.000	0.000	0.000
237	A	1089	MET	0	0.000	0.008	55.536	0.112	0.112	0.000	0.000	0.000	0.000
238	A	1090	MET	0	-0.028	-0.007	56.466	0.044	0.044	0.000	0.000	0.000	0.000
239	A	1091	HIS	0	0.004	0.008	55.494	0.031	0.031	0.000	0.000	0.000	0.000
240	A	1092	SER	0	0.016	-0.006	57.644	0.089	0.089	0.000	0.000	0.000	0.000
241	A	1093	ASN	0	-0.023	0.000	60.561	0.073	0.073	0.000	0.000	0.000	0.000
242	A	1094	MET	0	0.015	0.027	57.950	0.041	0.041	0.000	0.000	0.000	0.000
243	A	1095	GLU	-1	-0.878	-0.950	58.663	-5.491	-5.491	0.000	0.000	0.000	0.000
244	A	1096	THR	0	-0.057	-0.039	62.547	0.081	0.081	0.000	0.000	0.000	0.000
245	A	1097	LEU	0	0.002	-0.002	64.482	0.085	0.085	0.000	0.000	0.000	0.000
246	A	1098	TYR	0	-0.013	-0.033	64.230	0.075	0.075	0.000	0.000	0.000	0.000
247	A	1099	LYS	1	0.763	0.870	66.276	4.575	4.575	0.000	0.000	0.000	0.000
248	A	1100	GLU	-1	-0.879	-0.962	68.496	-4.565	-4.565	0.000	0.000	0.000	0.000
249	A	1101	LEU	0	-0.054	-0.020	67.655	0.088	0.088	0.000	0.000	0.000	0.000
250	A	1102	GLY	0	0.016	0.017	70.281	0.048	0.048	0.000	0.000	0.000	0.000
251	A	1103	ASP	-1	-0.831	-0.895	71.566	-4.389	-4.389	0.000	0.000	0.000	0.000
252	A	1104	TYR	0	-0.077	-0.049	74.317	0.083	0.083	0.000	0.000	0.000	0.000
253	A	1105	PHE	0	0.033	0.006	72.897	0.037	0.037	0.000	0.000	0.000	0.000
254	A	1106	VAL	0	-0.058	-0.013	75.303	0.001	0.001	0.000	0.000	0.000	0.000
255	A	1107	PHE	0	-0.015	0.005	67.919	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1108	ASP	-1	-0.816	-0.900	68.716	-4.750	-4.750	0.000	0.000	0.000	0.000
257	A	1109	PRO	0	0.028	-0.003	66.798	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	1110	LYS	1	0.816	0.901	64.494	4.694	4.694	0.000	0.000	0.000	0.000
259	A	1111	LYS	1	0.859	0.934	64.185	4.665	4.665	0.000	0.000	0.000	0.000
260	A	1112	LEU	0	0.036	0.038	64.996	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	1113	SER	0	0.023	0.002	59.510	0.046	0.046	0.000	0.000	0.000	0.000
262	A	1114	VAL	0	0.039	0.010	60.021	0.065	0.065	0.000	0.000	0.000	0.000
263	A	1115	GLU	-1	-0.793	-0.875	56.912	-5.574	-5.574	0.000	0.000	0.000	0.000
264	A	1116	GLU	-1	-0.910	-0.952	60.250	-5.277	-5.277	0.000	0.000	0.000	0.000
265	A	1117	PHE	0	-0.005	0.002	63.032	0.080	0.080	0.000	0.000	0.000	0.000
266	A	1118	PHE	0	0.036	-0.010	62.690	0.077	0.077	0.000	0.000	0.000	0.000
267	A	1119	MET	0	-0.005	0.000	59.919	0.044	0.044	0.000	0.000	0.000	0.000
268	A	1120	ASP	-1	-0.931	-0.961	63.775	-4.804	-4.804	0.000	0.000	0.000	0.000
269	A	1121	LEU	0	-0.033	-0.010	67.421	0.068	0.068	0.000	0.000	0.000	0.000
270	A	1122	HIS	0	0.049	0.041	62.768	0.103	0.103	0.000	0.000	0.000	0.000
271	A	1123	ASN	0	-0.014	-0.022	64.512	0.030	0.030	0.000	0.000	0.000	0.000
272	A	1124	PHE	0	-0.028	-0.008	67.895	0.051	0.051	0.000	0.000	0.000	0.000
273	A	1125	ARG	1	0.886	0.950	65.372	4.928	4.928	0.000	0.000	0.000	0.000
274	A	1126	ASN	0	-0.029	-0.020	65.289	0.053	0.053	0.000	0.000	0.000	0.000
275	A	1127	MET	0	-0.066	-0.041	69.643	0.056	0.056	0.000	0.000	0.000	0.000
276	A	1128	PHE	0	0.052	0.022	72.485	0.058	0.058	0.000	0.000	0.000	0.000
277	A	1129	LEU	0	0.052	0.022	69.979	0.053	0.053	0.000	0.000	0.000	0.000
278	A	1130	GLN	0	-0.086	-0.035	70.102	0.016	0.016	0.000	0.000	0.000	0.000
279	A	1131	ALA	0	0.054	0.026	73.581	0.041	0.041	0.000	0.000	0.000	0.000
280	A	1132	VAL	0	0.054	0.030	76.796	0.057	0.057	0.000	0.000	0.000	0.000
281	A	1133	LYS	1	0.945	0.987	70.680	4.611	4.611	0.000	0.000	0.000	0.000
282	A	1134	GLU	-1	-0.942	-0.974	75.404	-4.305	-4.305	0.000	0.000	0.000	0.000
283	A	1135	ASN	0	0.026	-0.001	77.998	0.048	0.048	0.000	0.000	0.000	0.000
284	A	1136	GLN	0	-0.021	-0.013	78.154	0.009	0.009	0.000	0.000	0.000	0.000
285	A	1137	LYS	1	0.954	0.988	74.492	4.370	4.370	0.000	0.000	0.000	0.000
286	A	1138	ARG	1	0.838	0.924	79.588	3.933	3.933	0.000	0.000	0.000	0.000
287	A	1139	ARG	1	0.802	0.875	82.606	3.922	3.922	0.000	0.000	0.000	0.000
288	A	1140	GLU	-1	-0.833	-0.909	80.185	-3.998	-3.998	0.000	0.000	0.000	0.000
289	A	1141	THR	0	-0.037	-0.031	81.961	0.023	0.023	0.000	0.000	0.000	0.000
290	A	1142	GLU	-1	-0.886	-0.971	84.404	-3.689	-3.689	0.000	0.000	0.000	0.000
291	A	1143	GLU	-1	-0.884	-0.919	87.160	-3.592	-3.592	0.000	0.000	0.000	0.000
292	A	1144	LYS	1	0.863	0.923	81.574	3.992	3.992	0.000	0.000	0.000	0.000
293	A	1145	MET	0	-0.025	-0.005	87.175	0.033	0.033	0.000	0.000	0.000	0.000
294	A	1146	ARG	1	0.913	0.967	89.645	3.614	3.614	0.000	0.000	0.000	0.000
295	A	1147	ARG	1	0.879	0.916	86.404	3.736	3.736	0.000	0.000	0.000	0.000
296	A	1148	ALA	0	-0.020	-0.004	89.392	0.024	0.024	0.000	0.000	0.000	0.000
297	A	1149	LYS	1	0.844	0.909	91.448	3.361	3.361	0.000	0.000	0.000	0.000
298	A	1150	LEU	0	0.032	0.009	94.980	0.029	0.029	0.000	0.000	0.000	0.000
299	A	1151	ALA	0	-0.015	-0.002	93.118	0.031	0.031	0.000	0.000	0.000	0.000
300	A	1152	LYS	1	0.937	0.970	90.391	3.584	3.584	0.000	0.000	0.000	0.000
301	A	1153	GLU	-1	-0.799	-0.888	96.372	-3.267	-3.267	0.000	0.000	0.000	0.000
302	A	1154	LYS	1	0.902	0.960	97.993	3.325	3.325	0.000	0.000	0.000	0.000
303	A	1155	ALA	0	-0.029	-0.011	96.894	0.026	0.026	0.000	0.000	0.000	0.000
304	A	1156	GLU	-1	-0.976	-1.005	99.052	-3.227	-3.227	0.000	0.000	0.000	0.000
305	A	1157	LYS	1	0.931	0.969	101.880	3.149	3.149	0.000	0.000	0.000	0.000
306	A	1158	GLU	-1	-0.925	-0.978	101.115	-3.144	-3.144	0.000	0.000	0.000	0.000
307	A	1159	ARG	1	0.863	0.947	101.708	3.187	3.187	0.000	0.000	0.000	0.000
308	A	1160	LEU	-1	-0.960	-0.958	103.800	-2.993	-2.993	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:829:VAL)