FMO DATABASE

FMODB ID: N65ZQ

Calculation Name: 1VKW-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VKW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1S2

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2793792.92207
FMO2-HF: Nuclear repulsion	2705337.257672
FMO2-HF: Total energy	-88455.664397
FMO2-MP2: Total energy	-88715.500669

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:-10:GLY)

Summations of interaction energy for fragment #1(A:-10:GLY)

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.
26.705	27.712	-0.013	-0.378	-0.615	-0.002

Interaction energy analysis for fragmet #1(A:-10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.915

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	-8	ASP	-1	-0.787	-0.872	3.842	-29.937	-28.930	-0.013	-0.378	-0.615	-0.002
4	A	-7	LYS	1	0.919	0.952	6.971	21.930	21.930	0.000	0.000	0.000	0.000
5	A	-6	ILE	0	0.006	0.005	10.232	-0.801	-0.801	0.000	0.000	0.000	0.000
6	A	-5	HIS	0	0.036	0.014	12.089	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	-4	HIS	0	-0.107	-0.054	10.309	2.287	2.287	0.000	0.000	0.000	0.000
8	A	-3	HIS	0	0.007	0.003	15.110	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	-2	HIS	0	-0.001	-0.004	15.687	0.379	0.379	0.000	0.000	0.000	0.000
10	A	-1	HIS	0	-0.019	-0.007	20.730	0.087	0.087	0.000	0.000	0.000	0.000
11	A	0	HIS	0	0.000	0.005	24.460	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.046	0.007	26.100	0.537	0.537	0.000	0.000	0.000	0.000
13	A	2	ASN	0	0.049	0.016	28.860	0.154	0.154	0.000	0.000	0.000	0.000
14	A	3	ILE	0	0.043	0.013	31.929	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	4	PHE	0	0.066	0.011	34.240	0.123	0.123	0.000	0.000	0.000	0.000
16	A	5	GLU	-1	-0.805	-0.896	31.654	-9.898	-9.898	0.000	0.000	0.000	0.000
17	A	6	ALA	0	0.022	0.017	30.717	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	7	ILE	0	-0.014	-0.013	31.900	0.015	0.015	0.000	0.000	0.000	0.000
19	A	8	GLU	-1	-0.951	-0.961	35.217	-8.337	-8.337	0.000	0.000	0.000	0.000
20	A	9	ASN	0	-0.048	-0.045	30.266	0.065	0.065	0.000	0.000	0.000	0.000
21	A	10	ARG	1	0.883	0.977	31.563	8.576	8.576	0.000	0.000	0.000	0.000
22	A	11	HIS	1	0.837	0.914	31.719	9.649	9.649	0.000	0.000	0.000	0.000
23	A	12	SER	0	0.013	0.001	32.527	-0.224	-0.224	0.000	0.000	0.000	0.000
24	A	13	VAL	0	-0.039	-0.017	28.993	0.121	0.121	0.000	0.000	0.000	0.000
25	A	14	ARG	1	0.972	0.973	31.736	9.245	9.245	0.000	0.000	0.000	0.000
26	A	15	ASP	-1	-0.863	-0.905	30.524	-10.197	-10.197	0.000	0.000	0.000	0.000
27	A	16	PHE	0	-0.003	-0.001	25.578	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	17	LEU	0	-0.024	-0.011	21.815	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	18	GLU	-1	-0.874	-0.950	20.369	-13.685	-13.685	0.000	0.000	0.000	0.000
30	A	19	ARG	1	0.860	0.926	16.705	14.740	14.740	0.000	0.000	0.000	0.000
31	A	20	LYS	1	0.973	0.990	13.835	18.015	18.015	0.000	0.000	0.000	0.000
32	A	21	MET	0	-0.015	0.009	15.943	0.844	0.844	0.000	0.000	0.000	0.000
33	A	22	PRO	0	-0.002	0.018	13.467	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	23	GLU	-1	-0.707	-0.861	15.602	-14.617	-14.617	0.000	0.000	0.000	0.000
35	A	24	ARG	1	0.870	0.938	13.975	19.566	19.566	0.000	0.000	0.000	0.000
36	A	25	VAL	0	-0.054	-0.047	16.326	0.412	0.412	0.000	0.000	0.000	0.000
37	A	26	LYS	1	0.855	0.925	18.987	14.666	14.666	0.000	0.000	0.000	0.000
38	A	27	ASP	-1	-0.834	-0.926	17.568	-16.685	-16.685	0.000	0.000	0.000	0.000
39	A	28	ASP	-1	-0.861	-0.926	18.981	-16.030	-16.030	0.000	0.000	0.000	0.000
40	A	29	ILE	0	-0.060	-0.029	21.500	0.675	0.675	0.000	0.000	0.000	0.000
41	A	30	GLU	-1	-0.961	-0.982	24.209	-12.092	-12.092	0.000	0.000	0.000	0.000
42	A	31	ASN	0	-0.061	-0.027	23.743	0.196	0.196	0.000	0.000	0.000	0.000
43	A	32	LEU	0	-0.030	-0.004	25.727	0.216	0.216	0.000	0.000	0.000	0.000
44	A	33	LEU	0	-0.016	-0.008	27.914	0.301	0.301	0.000	0.000	0.000	0.000
45	A	34	VAL	0	-0.053	-0.018	31.309	0.161	0.161	0.000	0.000	0.000	0.000
46	A	35	LYS	1	0.855	0.923	33.618	7.899	7.899	0.000	0.000	0.000	0.000
47	A	36	PHE	0	-0.012	-0.021	37.374	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	37	ILE	0	-0.034	-0.021	39.884	0.088	0.088	0.000	0.000	0.000	0.000
49	A	38	THR	0	-0.019	-0.007	43.605	0.190	0.190	0.000	0.000	0.000	0.000
50	A	39	LYS	1	0.925	0.950	41.128	7.696	7.696	0.000	0.000	0.000	0.000
51	A	40	LYS	1	0.984	1.012	32.463	9.581	9.581	0.000	0.000	0.000	0.000
52	A	41	LEU	0	-0.037	-0.025	36.682	0.163	0.163	0.000	0.000	0.000	0.000
53	A	42	ASP	-1	-0.832	-0.913	33.836	-9.671	-9.671	0.000	0.000	0.000	0.000
54	A	43	TRP	0	-0.057	-0.045	31.184	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	44	LYS	1	0.819	0.918	29.432	9.499	9.499	0.000	0.000	0.000	0.000
56	A	45	ILE	0	0.052	0.015	23.920	0.174	0.174	0.000	0.000	0.000	0.000
57	A	46	ASN	0	-0.007	0.011	25.966	-0.619	-0.619	0.000	0.000	0.000	0.000
58	A	47	LEU	0	0.016	-0.007	19.359	0.248	0.248	0.000	0.000	0.000	0.000
59	A	48	SER	0	-0.034	-0.018	21.910	-0.422	-0.422	0.000	0.000	0.000	0.000
60	A	49	SER	0	-0.047	-0.029	24.126	0.332	0.332	0.000	0.000	0.000	0.000
61	A	50	PHE	0	0.015	0.034	24.100	-0.320	-0.320	0.000	0.000	0.000	0.000
62	A	51	PRO	0	-0.048	-0.040	25.999	0.435	0.435	0.000	0.000	0.000	0.000
63	A	52	SER	0	0.091	0.046	22.542	0.150	0.150	0.000	0.000	0.000	0.000
64	A	53	TYR	0	-0.067	-0.038	25.692	0.401	0.401	0.000	0.000	0.000	0.000
65	A	54	ILE	0	0.025	0.028	26.479	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	55	TYR	0	-0.019	-0.014	29.942	0.456	0.456	0.000	0.000	0.000	0.000
67	A	56	ALA	0	0.080	0.040	32.944	-0.218	-0.218	0.000	0.000	0.000	0.000
68	A	57	LYS	1	0.821	0.888	35.704	8.011	8.011	0.000	0.000	0.000	0.000
69	A	58	ALA	0	-0.006	-0.013	39.065	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	59	GLU	-1	-0.879	-0.926	42.067	-6.726	-6.726	0.000	0.000	0.000	0.000
71	A	60	LYS	1	0.831	0.905	43.313	7.231	7.231	0.000	0.000	0.000	0.000
72	A	61	HIS	0	0.017	0.020	47.981	0.242	0.242	0.000	0.000	0.000	0.000
73	A	62	PHE	0	0.015	0.000	48.130	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	63	ASP	-1	-0.723	-0.831	47.705	-6.492	-6.492	0.000	0.000	0.000	0.000
75	A	64	GLU	-1	-0.791	-0.908	44.244	-6.922	-6.922	0.000	0.000	0.000	0.000
76	A	65	LEU	0	-0.030	-0.014	43.038	-0.269	-0.269	0.000	0.000	0.000	0.000
77	A	66	VAL	0	-0.009	0.010	43.168	-0.165	-0.165	0.000	0.000	0.000	0.000
78	A	67	GLU	-1	-0.704	-0.833	40.554	-7.910	-7.910	0.000	0.000	0.000	0.000
79	A	68	TYR	0	-0.023	-0.032	36.322	-0.291	-0.291	0.000	0.000	0.000	0.000
80	A	69	GLY	0	-0.018	-0.019	38.185	-0.252	-0.252	0.000	0.000	0.000	0.000
81	A	70	PHE	0	-0.017	-0.002	38.492	-0.209	-0.209	0.000	0.000	0.000	0.000
82	A	71	GLN	0	-0.030	-0.009	35.476	-0.422	-0.422	0.000	0.000	0.000	0.000
83	A	72	GLY	0	0.040	0.018	34.062	-0.303	-0.303	0.000	0.000	0.000	0.000
84	A	73	GLU	-1	-0.785	-0.894	33.419	-9.100	-9.100	0.000	0.000	0.000	0.000
85	A	74	GLN	0	-0.017	-0.021	33.183	-0.287	-0.287	0.000	0.000	0.000	0.000
86	A	75	ILE	0	0.030	0.025	28.342	-0.348	-0.348	0.000	0.000	0.000	0.000
87	A	76	VAL	0	-0.049	-0.015	29.027	-0.405	-0.405	0.000	0.000	0.000	0.000
88	A	77	LEU	0	-0.018	-0.002	29.920	-0.239	-0.239	0.000	0.000	0.000	0.000
89	A	78	PHE	0	0.041	0.027	23.346	-0.154	-0.154	0.000	0.000	0.000	0.000
90	A	79	LEU	0	-0.004	-0.010	24.373	-0.482	-0.482	0.000	0.000	0.000	0.000
91	A	80	THR	0	-0.070	-0.040	25.214	-0.314	-0.314	0.000	0.000	0.000	0.000
92	A	81	ALA	0	0.012	-0.005	26.331	-0.185	-0.185	0.000	0.000	0.000	0.000
93	A	82	GLN	0	-0.051	-0.010	20.277	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	83	GLY	0	-0.020	-0.003	21.297	-0.710	-0.710	0.000	0.000	0.000	0.000
95	A	84	PHE	0	-0.078	-0.053	19.297	-0.112	-0.112	0.000	0.000	0.000	0.000
96	A	85	GLY	0	0.000	0.001	24.599	0.473	0.473	0.000	0.000	0.000	0.000
97	A	86	THR	0	0.049	0.007	27.498	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	87	CYS	0	-0.068	-0.037	30.195	0.425	0.425	0.000	0.000	0.000	0.000
99	A	88	TRP	0	0.022	0.021	33.466	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	89	MET	0	-0.035	-0.029	33.921	0.213	0.213	0.000	0.000	0.000	0.000
101	A	90	ALA	0	0.027	0.021	37.207	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	91	ARG	1	0.927	0.958	33.438	9.078	9.078	0.000	0.000	0.000	0.000
103	A	92	SER	0	0.053	0.014	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	93	PRO	0	-0.017	0.006	33.864	0.140	0.140	0.000	0.000	0.000	0.000
105	A	94	HIS	0	0.036	0.019	37.103	0.197	0.197	0.000	0.000	0.000	0.000
106	A	95	PRO	0	0.067	0.037	39.066	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	96	ASP	-1	-0.793	-0.888	41.374	-7.277	-7.277	0.000	0.000	0.000	0.000
108	A	97	VAL	0	-0.086	-0.041	36.513	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	98	PRO	0	-0.057	-0.015	39.492	0.088	0.088	0.000	0.000	0.000	0.000
110	A	99	TYR	0	0.023	0.001	37.796	0.139	0.139	0.000	0.000	0.000	0.000
111	A	100	ILE	0	-0.039	0.008	32.666	-0.114	-0.114	0.000	0.000	0.000	0.000
112	A	101	ILE	0	0.002	0.012	30.524	0.180	0.180	0.000	0.000	0.000	0.000
113	A	102	VAL	0	-0.017	-0.009	29.589	-0.336	-0.336	0.000	0.000	0.000	0.000
114	A	103	PHE	0	0.001	-0.019	22.624	0.210	0.210	0.000	0.000	0.000	0.000
115	A	104	GLY	0	0.070	0.038	23.344	-0.296	-0.296	0.000	0.000	0.000	0.000
116	A	105	TYR	0	0.050	0.029	17.839	-0.109	-0.109	0.000	0.000	0.000	0.000
117	A	106	PRO	0	0.021	0.002	23.087	0.188	0.188	0.000	0.000	0.000	0.000
118	A	107	ARG	1	0.854	0.929	25.409	10.020	10.020	0.000	0.000	0.000	0.000
119	A	108	THR	0	0.018	0.016	27.080	0.048	0.048	0.000	0.000	0.000	0.000
120	A	109	ARG	1	0.889	0.917	23.418	11.768	11.768	0.000	0.000	0.000	0.000
121	A	110	ASN	0	0.002	0.021	30.191	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	111	PHE	0	0.039	0.005	30.081	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	112	THR	0	-0.006	0.001	36.185	0.206	0.206	0.000	0.000	0.000	0.000
124	A	113	ARG	1	0.815	0.882	36.555	8.226	8.226	0.000	0.000	0.000	0.000
125	A	114	LYS	1	0.978	1.001	41.373	6.856	6.856	0.000	0.000	0.000	0.000
126	A	115	ARG	1	0.796	0.880	40.893	7.294	7.294	0.000	0.000	0.000	0.000
127	A	116	ARG	1	0.892	0.951	46.711	6.330	6.330	0.000	0.000	0.000	0.000
128	A	117	PRO	0	0.065	0.022	49.530	-0.118	-0.118	0.000	0.000	0.000	0.000
129	A	118	ILE	0	0.061	0.043	48.694	0.033	0.033	0.000	0.000	0.000	0.000
130	A	119	THR	0	0.076	0.022	51.149	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	120	SER	0	-0.094	-0.047	52.708	0.075	0.075	0.000	0.000	0.000	0.000
132	A	121	PHE	0	-0.078	-0.046	48.799	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	122	LEU	0	-0.040	-0.009	52.578	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	123	GLU	-1	-0.802	-0.901	54.564	-5.437	-5.437	0.000	0.000	0.000	0.000
135	A	124	ASN	0	-0.039	-0.010	56.474	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	125	ASP	-1	-0.825	-0.895	57.738	-5.251	-5.251	0.000	0.000	0.000	0.000
137	A	126	LEU	0	-0.057	-0.049	52.227	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	127	GLU	-1	-0.911	-0.970	55.566	-5.487	-5.487	0.000	0.000	0.000	0.000
139	A	128	GLU	-1	-0.906	-0.944	58.135	-5.284	-5.284	0.000	0.000	0.000	0.000
140	A	129	LEU	0	-0.085	-0.042	51.598	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	130	PRO	0	0.020	0.020	52.111	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	131	PRO	0	0.037	0.008	49.505	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	132	GLU	-1	-0.895	-0.954	46.844	-6.571	-6.571	0.000	0.000	0.000	0.000
144	A	133	ILE	0	-0.003	-0.009	46.801	-0.164	-0.164	0.000	0.000	0.000	0.000
145	A	134	VAL	0	0.016	0.020	48.551	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	135	LYS	1	0.944	0.997	40.155	7.625	7.625	0.000	0.000	0.000	0.000
147	A	136	ILE	0	-0.003	0.000	43.853	-0.168	-0.168	0.000	0.000	0.000	0.000
148	A	137	VAL	0	0.009	0.022	44.539	-0.122	-0.122	0.000	0.000	0.000	0.000
149	A	138	GLU	-1	-0.902	-0.959	44.368	-6.987	-6.987	0.000	0.000	0.000	0.000
150	A	139	MET	0	-0.036	-0.024	39.651	-0.254	-0.254	0.000	0.000	0.000	0.000
151	A	140	THR	0	-0.015	-0.014	40.797	-0.246	-0.246	0.000	0.000	0.000	0.000
152	A	141	ILE	0	0.007	0.013	42.986	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	142	LEU	0	-0.002	0.008	39.227	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	143	ALA	0	0.026	0.029	38.996	-0.311	-0.311	0.000	0.000	0.000	0.000
155	A	144	PRO	0	-0.054	-0.016	36.777	0.163	0.163	0.000	0.000	0.000	0.000
156	A	145	SER	0	0.067	0.025	39.729	0.186	0.186	0.000	0.000	0.000	0.000
157	A	146	ALA	0	-0.003	-0.004	42.200	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	147	LEU	0	-0.029	-0.030	43.081	0.153	0.153	0.000	0.000	0.000	0.000
159	A	148	ASN	0	-0.036	-0.006	43.038	0.001	0.001	0.000	0.000	0.000	0.000
160	A	149	ARG	1	0.892	0.945	44.362	6.901	6.901	0.000	0.000	0.000	0.000
161	A	150	GLN	0	0.010	0.009	45.621	0.191	0.191	0.000	0.000	0.000	0.000
162	A	151	PRO	0	-0.034	-0.001	46.606	0.131	0.131	0.000	0.000	0.000	0.000
163	A	152	TRP	0	-0.019	-0.009	43.423	0.048	0.048	0.000	0.000	0.000	0.000
164	A	153	LYS	1	0.927	0.967	50.088	5.558	5.558	0.000	0.000	0.000	0.000
165	A	154	ILE	0	0.006	-0.003	48.379	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	155	LYS	1	0.896	0.954	52.470	5.593	5.593	0.000	0.000	0.000	0.000
167	A	156	TYR	0	0.011	0.007	52.936	-0.089	-0.089	0.000	0.000	0.000	0.000
168	A	157	THR	0	-0.014	-0.021	54.665	0.117	0.117	0.000	0.000	0.000	0.000
169	A	158	GLY	0	0.042	0.031	56.062	0.098	0.098	0.000	0.000	0.000	0.000
170	A	159	GLY	0	-0.004	-0.003	54.589	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	160	GLU	-1	-0.803	-0.874	51.990	-6.068	-6.068	0.000	0.000	0.000	0.000
172	A	161	LEU	0	-0.008	-0.001	47.510	0.077	0.077	0.000	0.000	0.000	0.000
173	A	162	CYS	0	-0.078	-0.022	50.354	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	163	ILE	0	0.012	-0.010	46.385	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	164	SER	0	0.029	0.004	50.525	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	165	SER	0	-0.078	-0.080	49.485	-0.097	-0.097	0.000	0.000	0.000	0.000
177	A	166	GLU	-1	-0.820	-0.902	51.490	-5.801	-5.801	0.000	0.000	0.000	0.000
178	A	167	ARG	1	0.830	0.910	47.571	6.208	6.208	0.000	0.000	0.000	0.000
179	A	168	PRO	0	0.078	0.050	46.803	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	169	VAL	0	-0.012	0.004	40.976	-0.109	-0.109	0.000	0.000	0.000	0.000
181	A	170	ASP	-1	-0.699	-0.869	42.532	-7.299	-7.299	0.000	0.000	0.000	0.000
182	A	171	LEU	0	-0.016	0.021	44.130	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	172	GLY	0	0.025	0.019	42.664	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	173	ILE	0	-0.028	-0.014	38.686	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	174	ALA	0	0.014	0.017	40.277	-0.156	-0.156	0.000	0.000	0.000	0.000
186	A	175	LEU	0	0.044	0.011	42.755	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	176	SER	0	-0.031	-0.017	37.986	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	177	HIS	1	0.778	0.861	37.036	8.141	8.141	0.000	0.000	0.000	0.000
189	A	178	ALA	0	0.058	0.051	39.999	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	179	TYR	0	-0.010	-0.039	37.817	-0.122	-0.122	0.000	0.000	0.000	0.000
191	A	180	LEU	0	-0.015	-0.015	35.061	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	181	THR	0	-0.028	-0.038	38.627	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	182	ALA	0	0.035	0.024	40.361	0.042	0.042	0.000	0.000	0.000	0.000
194	A	183	ARG	1	0.907	0.952	34.448	8.788	8.788	0.000	0.000	0.000	0.000
195	A	184	GLU	-1	-0.904	-0.941	36.807	-8.660	-8.660	0.000	0.000	0.000	0.000
196	A	185	ILE	0	-0.059	-0.030	39.284	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	186	PHE	0	0.033	0.003	42.638	0.072	0.072	0.000	0.000	0.000	0.000
198	A	187	LYS	1	0.780	0.897	37.860	8.346	8.346	0.000	0.000	0.000	0.000
199	A	188	ARG	1	0.841	0.907	41.997	6.773	6.773	0.000	0.000	0.000	0.000
200	A	189	GLU	-1	-0.746	-0.853	40.310	-8.163	-8.163	0.000	0.000	0.000	0.000
201	A	190	PRO	0	-0.035	-0.010	42.168	0.154	0.154	0.000	0.000	0.000	0.000
202	A	191	VAL	0	-0.006	0.001	44.472	-0.118	-0.118	0.000	0.000	0.000	0.000
203	A	192	ILE	0	-0.021	-0.005	42.869	0.070	0.070	0.000	0.000	0.000	0.000
204	A	193	GLN	0	0.027	0.014	47.372	0.113	0.113	0.000	0.000	0.000	0.000
205	A	194	LYS	1	0.842	0.928	50.632	6.131	6.131	0.000	0.000	0.000	0.000
206	A	195	ARG	1	0.735	0.806	52.116	5.979	5.979	0.000	0.000	0.000	0.000
207	A	196	GLY	0	0.037	0.023	55.603	0.013	0.013	0.000	0.000	0.000	0.000
208	A	197	GLU	-1	-0.937	-0.972	55.926	-5.481	-5.481	0.000	0.000	0.000	0.000
209	A	198	ASP	-1	-0.820	-0.909	53.249	-5.925	-5.925	0.000	0.000	0.000	0.000
210	A	199	THR	0	-0.019	-0.017	52.423	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	200	TYR	0	-0.075	-0.062	48.281	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	202	LEU	0	-0.020	-0.007	44.697	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	203	ILE	0	0.048	0.010	48.788	0.077	0.077	0.000	0.000	0.000	0.000
214	A	204	LEU	0	-0.023	-0.012	47.437	-0.169	-0.169	0.000	0.000	0.000	0.000
215	A	205	ASN	0	-0.005	-0.012	46.971	-0.283	-0.283	0.000	0.000	0.000	0.000
216	A	206	PRO	-1	-0.838	-0.864	47.282	-6.490	-6.490	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:GLY)