FMO DATABASE

FMODB ID: VNV21

Calculation Name: 3R4C-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3R4C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A759

Base Structure: X-ray

Registration Date: 2025-10-04

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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3375273.571053
FMO2-HF: Nuclear repulsion	3272810.722279
FMO2-HF: Total energy	-102462.848774
FMO2-MP2: Total energy	-102758.181138

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:-9:SER)

Summations of interaction energy for fragment #1(A:-9:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-59.126	-56.317	-0.005	-1.275	-1.529	-0.004

Interaction energy analysis for fragmet #1(A:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.908

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	-7	GLY	0	0.021	0.032	3.092	7.912	10.560	-0.004	-1.262	-1.382	-0.004
4	A	-6	LEU	0	0.008	-0.001	4.848	5.514	5.675	-0.001	-0.013	-0.147	0.000
5	A	-5	VAL	0	0.066	0.030	6.019	-5.961	-5.961	0.000	0.000	0.000	0.000
6	A	-4	PRO	0	-0.014	-0.001	6.451	2.361	2.361	0.000	0.000	0.000	0.000
7	A	-3	ARG	1	0.996	0.996	9.015	20.853	20.853	0.000	0.000	0.000	0.000
8	A	-2	GLY	0	0.029	0.012	12.833	0.165	0.165	0.000	0.000	0.000	0.000
9	A	-1	SER	0	-0.055	-0.037	10.523	0.115	0.115	0.000	0.000	0.000	0.000
10	A	0	HIS	0	-0.027	-0.039	8.807	-0.400	-0.400	0.000	0.000	0.000	0.000
11	A	1	MET	0	-0.017	0.021	14.150	0.815	0.815	0.000	0.000	0.000	0.000
12	A	2	ILE	0	0.012	0.015	17.554	0.072	0.072	0.000	0.000	0.000	0.000
13	A	3	LYS	1	0.824	0.893	20.724	14.865	14.865	0.000	0.000	0.000	0.000
14	A	4	VAL	0	-0.005	0.004	23.761	0.570	0.570	0.000	0.000	0.000	0.000
15	A	5	LEU	0	0.014	0.006	25.277	-0.525	-0.525	0.000	0.000	0.000	0.000
16	A	6	LEU	0	-0.008	-0.010	27.492	0.436	0.436	0.000	0.000	0.000	0.000
17	A	7	LEU	0	-0.015	-0.014	29.759	-0.264	-0.264	0.000	0.000	0.000	0.000
18	A	8	ASP	-1	-0.753	-0.864	32.504	-8.510	-8.510	0.000	0.000	0.000	0.000
19	A	9	VAL	0	-0.027	-0.017	35.266	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	10	ASP	-1	-0.807	-0.875	38.658	-7.541	-7.541	0.000	0.000	0.000	0.000
21	A	11	GLY	0	0.057	0.033	38.492	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	12	THR	0	-0.075	-0.057	32.727	-0.350	-0.350	0.000	0.000	0.000	0.000
23	A	13	LEU	0	-0.025	-0.021	34.928	-0.169	-0.169	0.000	0.000	0.000	0.000
24	A	14	LEU	0	-0.046	-0.026	36.912	0.084	0.084	0.000	0.000	0.000	0.000
25	A	15	SER	0	-0.040	-0.040	40.346	0.059	0.059	0.000	0.000	0.000	0.000
26	A	16	PHE	0	0.043	0.020	39.561	0.203	0.203	0.000	0.000	0.000	0.000
27	A	17	GLU	-1	-0.963	-0.960	43.539	-6.977	-6.977	0.000	0.000	0.000	0.000
28	A	18	THR	0	-0.010	-0.031	43.170	0.169	0.169	0.000	0.000	0.000	0.000
29	A	19	HIS	1	0.897	0.950	44.881	6.985	6.985	0.000	0.000	0.000	0.000
30	A	20	LYS	1	0.920	0.968	43.168	6.878	6.878	0.000	0.000	0.000	0.000
31	A	21	VAL	0	0.082	0.058	37.467	-0.136	-0.136	0.000	0.000	0.000	0.000
32	A	22	SER	0	0.005	0.015	36.355	0.065	0.065	0.000	0.000	0.000	0.000
33	A	23	GLN	0	-0.012	-0.030	37.380	0.021	0.021	0.000	0.000	0.000	0.000
34	A	24	SER	0	0.009	-0.007	33.290	-0.260	-0.260	0.000	0.000	0.000	0.000
35	A	25	SER	0	0.034	0.001	32.998	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	26	ILE	0	0.016	0.018	33.700	-0.186	-0.186	0.000	0.000	0.000	0.000
37	A	27	ASP	-1	-0.870	-0.933	33.754	-9.030	-9.030	0.000	0.000	0.000	0.000
38	A	28	ALA	0	-0.073	-0.041	29.506	-0.288	-0.288	0.000	0.000	0.000	0.000
39	A	29	LEU	0	0.052	0.018	29.758	-0.338	-0.338	0.000	0.000	0.000	0.000
40	A	30	LYS	1	0.855	0.927	31.728	9.165	9.165	0.000	0.000	0.000	0.000
41	A	31	LYS	1	0.929	0.971	27.935	10.732	10.732	0.000	0.000	0.000	0.000
42	A	32	VAL	0	0.026	0.020	26.436	-0.272	-0.272	0.000	0.000	0.000	0.000
43	A	33	HIS	0	0.024	0.022	28.142	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	34	ASP	-1	-0.858	-0.925	30.402	-9.652	-9.652	0.000	0.000	0.000	0.000
45	A	35	SER	0	-0.109	-0.060	24.886	-0.247	-0.247	0.000	0.000	0.000	0.000
46	A	36	GLY	0	-0.025	-0.016	25.985	-0.389	-0.389	0.000	0.000	0.000	0.000
47	A	37	ILE	0	-0.087	-0.030	23.095	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	38	LYS	1	0.851	0.928	26.985	10.388	10.388	0.000	0.000	0.000	0.000
49	A	39	ILE	0	0.006	0.007	29.059	-0.302	-0.302	0.000	0.000	0.000	0.000
50	A	40	VAL	0	-0.034	-0.022	31.397	0.334	0.334	0.000	0.000	0.000	0.000
51	A	41	ILE	0	0.024	0.021	33.102	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	42	ALA	0	0.006	-0.011	34.044	0.065	0.065	0.000	0.000	0.000	0.000
53	A	43	THR	0	0.006	-0.003	35.985	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.059	0.035	39.168	0.015	0.015	0.000	0.000	0.000	0.000
55	A	45	ARG	1	0.774	0.853	42.310	7.379	7.379	0.000	0.000	0.000	0.000
56	A	46	ALA	0	0.061	0.022	43.577	-0.131	-0.131	0.000	0.000	0.000	0.000
57	A	47	ALA	0	-0.003	-0.025	43.422	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	48	SER	0	-0.065	-0.049	44.416	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	49	ASP	-1	-0.923	-0.948	46.452	-6.761	-6.761	0.000	0.000	0.000	0.000
60	A	50	LEU	0	0.040	0.001	41.086	-0.191	-0.191	0.000	0.000	0.000	0.000
61	A	51	HIS	0	0.006	0.010	44.002	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	52	GLU	-1	-0.867	-0.929	44.471	-7.057	-7.057	0.000	0.000	0.000	0.000
63	A	53	ILE	0	-0.009	-0.012	38.964	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	54	ASP	-1	-0.881	-0.918	40.629	-7.476	-7.476	0.000	0.000	0.000	0.000
65	A	55	ALA	0	-0.003	-0.002	41.297	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	56	VAL	0	0.001	0.006	35.322	-0.225	-0.225	0.000	0.000	0.000	0.000
67	A	57	PRO	0	-0.034	-0.009	34.050	0.146	0.146	0.000	0.000	0.000	0.000
68	A	58	TYR	0	0.003	-0.014	34.742	-0.285	-0.285	0.000	0.000	0.000	0.000
69	A	59	ASP	-1	-0.804	-0.898	32.932	-9.450	-9.450	0.000	0.000	0.000	0.000
70	A	60	GLY	0	-0.031	-0.018	35.628	0.256	0.256	0.000	0.000	0.000	0.000
71	A	61	VAL	0	-0.001	0.002	36.601	-0.127	-0.127	0.000	0.000	0.000	0.000
72	A	62	ILE	0	-0.031	-0.003	33.337	0.033	0.033	0.000	0.000	0.000	0.000
73	A	63	ALA	0	0.052	0.028	37.868	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	64	LEU	0	-0.035	-0.003	41.287	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	65	ASN	0	0.010	-0.003	39.497	-0.194	-0.194	0.000	0.000	0.000	0.000
76	A	66	GLY	0	-0.002	-0.013	38.564	-0.211	-0.211	0.000	0.000	0.000	0.000
77	A	67	ALA	0	-0.047	-0.023	39.299	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	68	GLU	-1	-0.848	-0.933	42.133	-6.861	-6.861	0.000	0.000	0.000	0.000
79	A	69	CYS	0	-0.067	-0.007	38.223	-0.259	-0.259	0.000	0.000	0.000	0.000
80	A	70	VAL	0	0.035	0.008	39.874	0.122	0.122	0.000	0.000	0.000	0.000
81	A	71	LEU	0	0.026	0.005	37.417	-0.301	-0.301	0.000	0.000	0.000	0.000
82	A	72	ARG	1	0.792	0.890	39.464	8.053	8.053	0.000	0.000	0.000	0.000
83	A	73	ASP	-1	-0.874	-0.910	41.451	-7.435	-7.435	0.000	0.000	0.000	0.000
84	A	74	GLY	0	0.008	0.007	43.678	0.203	0.203	0.000	0.000	0.000	0.000
85	A	75	SER	0	-0.086	-0.064	42.200	0.128	0.128	0.000	0.000	0.000	0.000
86	A	76	VAL	0	-0.014	-0.013	42.312	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	77	ILE	0	-0.046	-0.013	37.165	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	78	ARG	1	0.896	0.935	36.209	8.552	8.552	0.000	0.000	0.000	0.000
89	A	79	LYS	1	0.898	0.965	41.757	6.706	6.706	0.000	0.000	0.000	0.000
90	A	80	VAL	0	-0.064	-0.037	41.661	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	81	ALA	0	0.051	0.021	45.010	0.019	0.019	0.000	0.000	0.000	0.000
92	A	82	ILE	0	-0.005	-0.004	48.487	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	83	PRO	0	0.014	0.006	49.221	0.144	0.144	0.000	0.000	0.000	0.000
94	A	84	ALA	0	0.049	0.021	52.327	0.042	0.042	0.000	0.000	0.000	0.000
95	A	85	GLN	0	-0.025	-0.019	53.004	0.166	0.166	0.000	0.000	0.000	0.000
96	A	86	ASP	-1	-0.819	-0.920	51.207	-6.273	-6.273	0.000	0.000	0.000	0.000
97	A	87	PHE	0	0.058	0.039	53.738	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	88	ARG	1	0.884	0.928	55.457	5.470	5.470	0.000	0.000	0.000	0.000
99	A	89	LYS	1	0.851	0.931	53.544	6.094	6.094	0.000	0.000	0.000	0.000
100	A	90	SER	0	0.018	-0.017	53.852	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	91	MET	0	-0.020	0.001	56.021	0.012	0.012	0.000	0.000	0.000	0.000
102	A	92	GLU	-1	-0.910	-0.944	59.561	-5.233	-5.233	0.000	0.000	0.000	0.000
103	A	93	LEU	0	0.019	0.000	55.437	0.058	0.058	0.000	0.000	0.000	0.000
104	A	94	ALA	0	-0.003	0.009	58.215	0.015	0.015	0.000	0.000	0.000	0.000
105	A	95	ARG	1	0.719	0.835	59.707	5.219	5.219	0.000	0.000	0.000	0.000
106	A	96	GLU	-1	-0.957	-0.968	61.202	-5.021	-5.021	0.000	0.000	0.000	0.000
107	A	97	PHE	0	-0.044	-0.038	57.903	0.013	0.013	0.000	0.000	0.000	0.000
108	A	98	ASP	-1	-0.863	-0.924	60.310	-5.079	-5.079	0.000	0.000	0.000	0.000
109	A	99	PHE	0	-0.012	0.016	55.488	0.016	0.016	0.000	0.000	0.000	0.000
110	A	100	ALA	0	-0.018	-0.005	58.876	0.051	0.051	0.000	0.000	0.000	0.000
111	A	101	VAL	0	0.006	-0.010	55.192	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	102	ALA	0	-0.029	-0.013	55.087	0.116	0.116	0.000	0.000	0.000	0.000
113	A	103	LEU	0	-0.009	-0.002	54.082	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	104	GLU	0	-0.030	-0.041	48.626	0.018	0.018	0.000	0.000	0.000	0.000
115	A	105	LEU	0	0.002	-0.003	51.270	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	106	ASN	0	0.040	0.028	49.576	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	107	GLU	-1	-0.864	-0.902	52.375	-5.586	-5.586	0.000	0.000	0.000	0.000
118	A	108	GLY	0	0.021	0.008	54.650	0.109	0.109	0.000	0.000	0.000	0.000
119	A	109	VAL	0	-0.004	0.001	53.264	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	110	PHE	0	0.015	0.003	55.875	0.129	0.129	0.000	0.000	0.000	0.000
121	A	111	VAL	0	0.000	0.004	58.190	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	112	ASN	0	0.085	0.040	60.053	0.058	0.058	0.000	0.000	0.000	0.000
123	A	113	ARG	1	0.820	0.906	62.155	5.223	5.223	0.000	0.000	0.000	0.000
124	A	114	LEU	0	0.027	0.017	62.335	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	115	THR	0	0.024	0.000	60.672	0.009	0.009	0.000	0.000	0.000	0.000
126	A	116	PRO	0	0.071	0.024	61.790	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	117	THR	0	0.015	0.019	55.900	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	118	VAL	0	-0.012	0.001	57.378	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	119	GLU	-1	-0.944	-0.971	58.824	-5.060	-5.060	0.000	0.000	0.000	0.000
130	A	120	GLN	0	-0.032	-0.022	57.343	-0.086	-0.086	0.000	0.000	0.000	0.000
131	A	121	ILE	0	0.002	0.002	53.251	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	122	ALA	0	-0.013	-0.005	55.454	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	123	GLY	0	0.005	0.003	57.825	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	124	ILE	0	-0.066	-0.038	52.161	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	125	VAL	0	-0.050	-0.024	51.769	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	126	GLU	-1	-0.980	-0.977	54.269	-5.751	-5.751	0.000	0.000	0.000	0.000
137	A	127	HIS	0	-0.045	-0.023	56.616	0.038	0.038	0.000	0.000	0.000	0.000
138	A	128	PRO	0	-0.034	-0.025	58.682	0.053	0.053	0.000	0.000	0.000	0.000
139	A	129	VAL	0	0.022	0.019	59.957	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	130	PRO	0	-0.007	-0.002	57.574	0.045	0.045	0.000	0.000	0.000	0.000
141	A	131	PRO	0	-0.010	0.004	60.058	0.093	0.093	0.000	0.000	0.000	0.000
142	A	132	VAL	0	-0.001	-0.001	62.163	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	133	VAL	0	-0.035	-0.028	62.190	0.081	0.081	0.000	0.000	0.000	0.000
144	A	134	ASP	-1	-0.818	-0.900	64.104	-5.036	-5.036	0.000	0.000	0.000	0.000
145	A	135	ILE	0	-0.018	-0.025	58.224	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	136	GLU	-1	-0.826	-0.888	60.019	-5.322	-5.322	0.000	0.000	0.000	0.000
147	A	137	GLU	-1	-0.780	-0.853	61.820	-5.061	-5.061	0.000	0.000	0.000	0.000
148	A	138	MET	0	-0.041	-0.027	59.074	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	139	PHE	0	-0.039	-0.019	53.996	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	140	GLU	-1	-0.962	-0.975	58.103	-5.201	-5.201	0.000	0.000	0.000	0.000
151	A	141	ARG	1	0.747	0.844	60.447	5.122	5.122	0.000	0.000	0.000	0.000
152	A	142	LYS	1	0.763	0.865	55.877	5.526	5.526	0.000	0.000	0.000	0.000
153	A	143	GLU	-1	-0.860	-0.924	49.519	-6.589	-6.589	0.000	0.000	0.000	0.000
154	A	144	CYS	0	-0.033	0.000	51.547	-0.135	-0.135	0.000	0.000	0.000	0.000
155	A	145	CYS	0	0.004	0.009	46.626	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	146	GLN	0	-0.010	-0.008	44.732	-0.314	-0.314	0.000	0.000	0.000	0.000
157	A	147	LEU	0	-0.012	-0.005	48.498	0.176	0.176	0.000	0.000	0.000	0.000
158	A	148	CYS	0	0.014	0.027	49.617	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	149	PHE	0	-0.003	-0.012	51.221	0.164	0.164	0.000	0.000	0.000	0.000
160	A	150	TYR	0	0.034	0.003	52.378	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	151	PHE	0	0.023	-0.007	50.388	0.121	0.121	0.000	0.000	0.000	0.000
162	A	152	ASP	-1	-0.770	-0.870	52.139	-6.092	-6.092	0.000	0.000	0.000	0.000
163	A	153	GLU	-1	-0.909	-0.980	45.374	-7.131	-7.131	0.000	0.000	0.000	0.000
164	A	154	GLU	-1	-0.994	-0.984	49.948	-5.911	-5.911	0.000	0.000	0.000	0.000
165	A	155	ALA	0	-0.011	-0.019	52.524	0.016	0.016	0.000	0.000	0.000	0.000
166	A	156	GLU	-1	-0.836	-0.908	46.239	-6.945	-6.945	0.000	0.000	0.000	0.000
167	A	157	GLN	0	-0.021	-0.019	45.178	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	158	LYS	1	0.893	0.964	49.774	5.695	5.695	0.000	0.000	0.000	0.000
169	A	159	VAL	0	-0.005	0.002	52.569	0.068	0.068	0.000	0.000	0.000	0.000
170	A	160	MET	0	0.006	0.005	47.380	0.047	0.047	0.000	0.000	0.000	0.000
171	A	161	PRO	0	-0.042	-0.022	48.389	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	162	LEU	0	-0.050	-0.018	49.715	0.040	0.040	0.000	0.000	0.000	0.000
173	A	163	LEU	0	-0.042	-0.013	50.677	0.097	0.097	0.000	0.000	0.000	0.000
174	A	164	SER	0	0.027	0.009	47.499	-0.081	-0.081	0.000	0.000	0.000	0.000
175	A	165	GLY	0	0.004	0.015	46.591	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	166	LEU	0	-0.050	-0.028	46.697	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	167	SER	0	-0.016	-0.015	42.652	-0.117	-0.117	0.000	0.000	0.000	0.000
178	A	168	ALA	0	0.017	0.015	44.668	0.019	0.019	0.000	0.000	0.000	0.000
179	A	169	THR	0	-0.055	-0.030	40.174	-0.222	-0.222	0.000	0.000	0.000	0.000
180	A	170	ARG	1	0.783	0.872	42.811	6.802	6.802	0.000	0.000	0.000	0.000
181	A	171	TRP	0	-0.010	-0.011	42.122	-0.201	-0.201	0.000	0.000	0.000	0.000
182	A	172	HIS	0	0.053	0.042	43.656	0.036	0.036	0.000	0.000	0.000	0.000
183	A	173	PRO	0	0.009	-0.010	47.364	0.035	0.035	0.000	0.000	0.000	0.000
184	A	174	LEU	0	-0.016	-0.009	50.098	0.077	0.077	0.000	0.000	0.000	0.000
185	A	175	PHE	0	-0.037	-0.021	47.981	0.119	0.119	0.000	0.000	0.000	0.000
186	A	176	ALA	0	-0.002	0.015	46.906	-0.142	-0.142	0.000	0.000	0.000	0.000
187	A	177	ASP	-1	-0.829	-0.880	45.115	-6.807	-6.807	0.000	0.000	0.000	0.000
188	A	178	VAL	0	-0.023	-0.022	46.136	-0.131	-0.131	0.000	0.000	0.000	0.000
189	A	179	ASN	0	0.008	-0.005	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	180	VAL	0	0.057	0.025	44.480	0.070	0.070	0.000	0.000	0.000	0.000
191	A	181	ALA	0	0.012	0.019	43.192	-0.206	-0.206	0.000	0.000	0.000	0.000
192	A	182	GLY	0	-0.028	-0.015	38.968	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	183	THR	0	-0.079	-0.044	38.040	-0.272	-0.272	0.000	0.000	0.000	0.000
194	A	184	SER	0	0.016	0.004	35.590	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	185	LYS	1	0.895	0.941	34.026	8.855	8.855	0.000	0.000	0.000	0.000
196	A	186	ALA	0	0.012	0.009	31.140	-0.201	-0.201	0.000	0.000	0.000	0.000
197	A	187	THR	0	-0.059	-0.035	31.918	-0.105	-0.105	0.000	0.000	0.000	0.000
198	A	188	GLY	0	0.071	0.027	34.586	0.115	0.115	0.000	0.000	0.000	0.000
199	A	189	LEU	0	-0.006	-0.001	26.614	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	190	SER	0	0.009	-0.008	29.468	-0.156	-0.156	0.000	0.000	0.000	0.000
201	A	191	LEU	0	-0.005	0.011	30.518	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	192	PHE	0	0.027	-0.008	31.393	0.011	0.011	0.000	0.000	0.000	0.000
203	A	193	ALA	0	-0.029	-0.004	26.834	-0.202	-0.202	0.000	0.000	0.000	0.000
204	A	194	ASP	-1	-0.924	-0.961	28.434	-10.627	-10.627	0.000	0.000	0.000	0.000
205	A	195	TYR	0	-0.070	-0.034	30.629	0.060	0.060	0.000	0.000	0.000	0.000
206	A	196	TYR	0	0.007	-0.016	28.804	0.164	0.164	0.000	0.000	0.000	0.000
207	A	197	ARG	1	0.870	0.951	28.102	10.348	10.348	0.000	0.000	0.000	0.000
208	A	198	VAL	0	-0.040	-0.004	23.769	-0.461	-0.461	0.000	0.000	0.000	0.000
209	A	199	LYS	1	0.931	0.954	18.288	16.554	16.554	0.000	0.000	0.000	0.000
210	A	200	VAL	0	0.084	0.037	21.780	-0.178	-0.178	0.000	0.000	0.000	0.000
211	A	201	SER	0	0.009	-0.009	16.817	0.062	0.062	0.000	0.000	0.000	0.000
212	A	202	GLU	-1	-0.864	-0.909	18.426	-15.932	-15.932	0.000	0.000	0.000	0.000
213	A	203	ILE	0	0.013	0.014	20.442	0.567	0.567	0.000	0.000	0.000	0.000
214	A	204	MET	0	0.002	0.012	22.449	-0.508	-0.508	0.000	0.000	0.000	0.000
215	A	205	ALA	0	0.008	0.002	23.979	0.555	0.555	0.000	0.000	0.000	0.000
216	A	206	CYS	0	-0.041	-0.008	26.705	-0.373	-0.373	0.000	0.000	0.000	0.000
217	A	207	GLY	0	0.055	0.015	29.113	0.311	0.311	0.000	0.000	0.000	0.000
218	A	208	ASP	-1	-0.837	-0.930	31.743	-8.939	-8.939	0.000	0.000	0.000	0.000
219	A	209	GLY	0	0.105	0.057	34.318	0.134	0.134	0.000	0.000	0.000	0.000
220	A	210	GLY	0	-0.025	-0.031	35.192	-0.246	-0.246	0.000	0.000	0.000	0.000
221	A	211	ASN	0	-0.026	-0.033	36.362	-0.252	-0.252	0.000	0.000	0.000	0.000
222	A	212	ASP	-1	-0.715	-0.850	32.114	-9.506	-9.506	0.000	0.000	0.000	0.000
223	A	213	ILE	0	-0.006	0.008	31.324	-0.360	-0.360	0.000	0.000	0.000	0.000
224	A	214	PRO	0	-0.055	-0.036	30.438	-0.364	-0.364	0.000	0.000	0.000	0.000
225	A	215	MET	0	-0.017	-0.007	29.832	-0.245	-0.245	0.000	0.000	0.000	0.000
226	A	216	LEU	0	-0.060	-0.024	27.126	-0.435	-0.435	0.000	0.000	0.000	0.000
227	A	217	LYS	1	0.973	0.984	25.512	10.346	10.346	0.000	0.000	0.000	0.000
228	A	218	ALA	0	-0.042	-0.006	25.383	-0.319	-0.319	0.000	0.000	0.000	0.000
229	A	219	ALA	0	-0.022	-0.010	24.244	-0.190	-0.190	0.000	0.000	0.000	0.000
230	A	220	GLY	0	-0.037	-0.011	20.131	-0.302	-0.302	0.000	0.000	0.000	0.000
231	A	221	ILE	0	-0.030	-0.011	17.832	-0.828	-0.828	0.000	0.000	0.000	0.000
232	A	222	GLY	0	0.034	0.024	21.252	0.678	0.678	0.000	0.000	0.000	0.000
233	A	223	VAL	0	-0.058	-0.043	23.625	-0.305	-0.305	0.000	0.000	0.000	0.000
234	A	224	ALA	0	0.025	0.014	25.975	0.456	0.456	0.000	0.000	0.000	0.000
235	A	225	MET	0	-0.020	-0.005	28.750	-0.394	-0.394	0.000	0.000	0.000	0.000
236	A	226	GLY	0	0.024	0.010	31.362	0.094	0.094	0.000	0.000	0.000	0.000
237	A	227	ASN	0	-0.092	-0.069	32.549	0.048	0.048	0.000	0.000	0.000	0.000
238	A	228	ALA	0	0.016	0.034	32.511	0.230	0.230	0.000	0.000	0.000	0.000
239	A	229	SER	0	0.011	0.012	34.571	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	230	GLU	-1	-0.866	-0.946	33.102	-9.197	-9.197	0.000	0.000	0.000	0.000
241	A	231	LYS	1	0.945	0.975	32.239	8.247	8.247	0.000	0.000	0.000	0.000
242	A	232	VAL	0	-0.025	-0.007	31.463	-0.248	-0.248	0.000	0.000	0.000	0.000
243	A	233	GLN	0	-0.017	-0.025	29.210	-0.588	-0.588	0.000	0.000	0.000	0.000
244	A	234	SER	0	-0.090	-0.047	27.684	-0.411	-0.411	0.000	0.000	0.000	0.000
245	A	235	VAL	0	-0.081	-0.042	27.061	-0.218	-0.218	0.000	0.000	0.000	0.000
246	A	236	ALA	0	-0.012	0.009	25.225	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	237	ASP	-1	-0.863	-0.918	19.730	-15.380	-15.380	0.000	0.000	0.000	0.000
248	A	238	PHE	0	-0.068	-0.048	20.985	-0.456	-0.456	0.000	0.000	0.000	0.000
249	A	239	VAL	0	0.020	0.020	23.305	0.433	0.433	0.000	0.000	0.000	0.000
250	A	240	THR	0	-0.067	-0.036	26.410	-0.249	-0.249	0.000	0.000	0.000	0.000
251	A	241	ASP	-1	-0.812	-0.906	27.681	-10.081	-10.081	0.000	0.000	0.000	0.000
252	A	242	THR	0	0.016	-0.009	30.997	-0.092	-0.092	0.000	0.000	0.000	0.000
253	A	243	VAL	0	0.027	0.022	34.125	-0.152	-0.152	0.000	0.000	0.000	0.000
254	A	244	ASP	-1	-0.867	-0.907	35.835	-8.044	-8.044	0.000	0.000	0.000	0.000
255	A	245	ASN	0	-0.035	-0.014	33.458	0.102	0.102	0.000	0.000	0.000	0.000
256	A	246	SER	0	0.002	0.001	32.039	-0.304	-0.304	0.000	0.000	0.000	0.000
257	A	247	GLY	0	0.038	0.038	30.252	-0.361	-0.361	0.000	0.000	0.000	0.000
258	A	248	LEU	0	0.090	0.041	28.737	-0.516	-0.516	0.000	0.000	0.000	0.000
259	A	249	TYR	0	-0.006	-0.003	27.893	-0.544	-0.544	0.000	0.000	0.000	0.000
260	A	250	LYS	1	0.794	0.886	26.485	9.739	9.739	0.000	0.000	0.000	0.000
261	A	251	ALA	0	0.048	0.028	24.402	-0.602	-0.602	0.000	0.000	0.000	0.000
262	A	252	LEU	0	0.002	-0.007	22.981	-0.693	-0.693	0.000	0.000	0.000	0.000
263	A	253	LYS	1	0.759	0.862	22.450	12.973	12.973	0.000	0.000	0.000	0.000
264	A	254	HIS	0	-0.052	-0.011	18.867	-0.826	-0.826	0.000	0.000	0.000	0.000
265	A	255	PHE	0	-0.002	-0.008	17.385	-0.950	-0.950	0.000	0.000	0.000	0.000
266	A	256	GLY	0	-0.050	-0.012	18.099	-0.602	-0.602	0.000	0.000	0.000	0.000
267	A	257	VAL	0	-0.024	-0.018	19.155	-0.178	-0.178	0.000	0.000	0.000	0.000
268	A	258	ILE	-1	-0.860	-0.894	21.640	-13.013	-13.013	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-9:SER)