FMO DATABASE

FMODB ID: VN6N1

Calculation Name: 4UFO-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UFO

Chain ID: B

ChEMBL ID:

UniProt ID: Q41415

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	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5144682.937225
FMO2-HF: Nuclear repulsion	5020803.605234
FMO2-HF: Total energy	-123879.331992
FMO2-MP2: Total energy	-124249.26605

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:LYS)

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

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.
-383.807	-380.57	20.836	-14.029	-10.044	-0.167

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.719 / q_NPA : 1.822

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	ILE	0	0.016	0.014	3.273	-12.291	-10.033	0.004	-1.236	-1.026	-0.004
20	A	21	LEU	0	-0.044	-0.034	2.433	-10.398	-9.942	0.705	-0.418	-0.744	-0.004
48	A	49	GLU	-1	-0.903	-0.934	1.757	-204.954	-204.480	20.128	-12.375	-8.227	-0.159
49	A	50	ARG	1	0.812	0.897	5.097	58.216	58.265	-0.001	0.000	-0.047	0.000
4	A	5	GLU	-1	-0.857	-0.919	5.988	-49.071	-49.071	0.000	0.000	0.000	0.000
5	A	6	HIS	0	0.004	0.000	7.477	5.264	5.264	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.802	0.897	10.152	46.805	46.805	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.033	-0.002	14.187	0.184	0.184	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.010	0.003	17.100	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.008	0.015	19.734	0.711	0.711	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.017	-0.002	21.211	-0.092	-0.092	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.024	-0.030	24.391	0.881	0.881	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.023	-0.008	28.096	0.501	0.501	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.043	-0.014	25.229	0.373	0.373	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.010	-0.004	22.265	-0.944	-0.944	0.000	0.000	0.000	0.000
15	A	16	MET	0	0.006	0.006	19.459	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.864	0.903	13.968	34.158	34.158	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.028	-0.011	12.604	0.573	0.573	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.001	0.014	10.955	-1.074	-1.074	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.761	-0.863	8.608	-44.111	-44.111	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.027	0.018	5.327	2.617	2.617	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.948	-0.968	6.365	-56.940	-56.940	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.022	0.012	9.375	-1.135	-1.135	0.000	0.000	0.000	0.000
24	A	25	PRO	0	-0.016	-0.015	12.749	0.668	0.668	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.020	-0.043	13.968	-3.412	-3.412	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.047	-0.019	13.184	2.561	2.561	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.010	0.002	14.370	-1.770	-1.770	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.020	-0.023	12.688	0.932	0.932	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.001	0.001	17.028	0.230	0.230	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.007	0.001	19.462	0.088	0.088	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.066	0.025	21.223	0.867	0.867	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.032	-0.001	24.665	-0.286	-0.286	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.036	-0.007	26.879	0.154	0.154	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.786	-0.885	21.635	-27.439	-27.439	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.029	0.009	19.049	0.461	0.461	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.018	-0.008	10.996	-2.095	-2.095	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.014	0.006	14.153	-1.351	-1.351	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.014	-0.028	15.501	-1.130	-1.130	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.004	0.007	14.237	0.250	0.250	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.738	0.854	11.265	32.300	32.300	0.000	0.000	0.000	0.000
41	A	42	HIS	0	0.016	0.011	10.308	-7.113	-7.113	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.017	-0.016	11.224	-4.175	-4.175	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.008	-0.011	8.584	-1.595	-1.595	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.020	0.008	5.444	-5.565	-5.565	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.025	-0.011	6.806	-6.241	-6.241	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.030	0.008	8.784	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.023	0.033	5.352	-0.254	-0.254	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.008	0.020	7.803	5.615	5.615	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.016	0.001	9.394	6.396	6.396	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.800	0.892	9.302	35.888	35.888	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.007	0.005	8.909	5.151	5.151	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.002	-0.007	10.057	-2.624	-2.624	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.030	0.007	12.793	2.511	2.511	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.017	0.012	14.694	-0.844	-0.844	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.752	-0.858	17.512	-31.109	-31.109	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.008	0.004	19.926	0.666	0.666	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.805	0.863	23.267	20.375	20.375	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.003	0.008	26.382	0.576	0.576	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.005	0.015	23.300	0.574	0.574	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.053	0.009	21.314	-0.518	-0.518	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.861	-0.904	19.083	-27.914	-27.914	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.072	-0.041	21.227	-0.274	-0.274	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.038	-0.019	22.847	1.219	1.219	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.059	0.016	26.016	-0.171	-0.171	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.010	0.003	29.164	0.561	0.561	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.001	0.006	30.975	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.062	0.013	30.722	0.248	0.248	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.006	0.006	34.630	-0.165	-0.165	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.762	-0.826	37.193	-15.168	-15.168	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.045	0.004	36.350	-0.399	-0.399	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.056	-0.055	36.697	-0.280	-0.280	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.815	0.891	34.203	15.672	15.672	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.013	0.002	30.340	-0.668	-0.668	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.033	0.036	33.174	-0.338	-0.338	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.003	-0.013	30.914	-0.445	-0.445	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.004	-0.004	32.133	-0.439	-0.439	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.031	-0.014	31.551	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.010	0.015	27.901	-0.576	-0.576	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.003	0.000	27.365	-0.876	-0.876	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.016	0.015	28.027	-0.464	-0.464	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.761	-0.850	25.190	-21.889	-21.889	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.001	-0.002	22.673	-0.889	-0.889	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.016	-0.011	23.526	-0.756	-0.756	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.040	0.018	24.930	-0.389	-0.389	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.014	-0.002	17.800	-0.572	-0.572	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.034	-0.032	19.525	-1.119	-1.119	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.994	-0.988	21.201	-22.427	-22.427	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.007	-0.005	20.661	-0.471	-0.471	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.044	-0.018	15.667	-1.082	-1.082	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.011	0.020	16.918	-1.894	-1.894	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.012	-0.012	13.970	0.292	0.292	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.048	-0.028	18.459	0.233	0.233	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.803	-0.852	17.445	-34.564	-34.564	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.903	-0.934	21.282	-22.054	-22.054	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.794	0.880	23.460	22.866	22.866	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.031	0.033	18.754	-0.881	-0.881	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.005	0.001	17.582	1.603	1.603	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.019	-0.005	18.809	-0.784	-0.784	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.010	0.008	17.303	0.744	0.744	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.001	0.005	19.699	-0.490	-0.490	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.016	0.000	21.987	0.422	0.422	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.766	-0.878	23.787	-21.606	-21.606	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.047	-0.043	27.172	0.365	0.365	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.073	0.035	23.891	0.336	0.336	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.006	-0.002	24.908	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.010	-0.008	26.412	0.711	0.711	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.016	0.012	25.860	0.620	0.620	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.027	0.016	24.627	0.318	0.318	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.041	-0.027	26.551	0.237	0.237	0.000	0.000	0.000	0.000
112	A	113	HIS	0	-0.043	-0.031	30.075	0.954	0.954	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.021	0.013	24.422	0.398	0.398	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.038	-0.011	27.258	0.018	0.018	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.060	-0.020	29.657	0.474	0.474	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.047	-0.033	32.089	0.523	0.523	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.807	0.866	29.254	20.298	20.298	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.044	0.028	28.934	-0.828	-0.828	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.822	-0.888	29.342	-20.956	-20.956	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.957	0.979	25.164	22.631	22.631	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.005	0.002	23.465	-1.146	-1.146	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.864	0.943	22.200	26.869	26.869	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.016	-0.013	23.027	0.798	0.798	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.010	-0.013	22.657	-1.097	-1.097	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.024	-0.011	20.886	0.526	0.526	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.035	0.008	22.609	-1.382	-1.382	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.001	-0.001	20.600	0.271	0.271	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.023	-0.039	25.238	0.489	0.489	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.035	-0.020	28.330	0.877	0.877	0.000	0.000	0.000	0.000
130	A	131	HIS	0	0.037	0.035	29.897	-0.823	-0.823	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.009	-0.005	32.465	0.136	0.136	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.028	-0.023	34.051	0.380	0.380	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.884	0.930	36.837	15.028	15.028	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.867	0.935	39.717	14.587	14.587	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.041	0.021	41.587	0.538	0.538	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.009	-0.015	44.775	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.945	0.976	47.590	12.450	12.450	0.000	0.000	0.000	0.000
138	A	139	MET	0	0.008	0.016	46.102	0.162	0.162	0.000	0.000	0.000	0.000
139	A	140	ASN	0	0.051	0.038	42.459	-0.464	-0.464	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.966	0.965	35.483	17.228	17.228	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.031	0.026	40.409	-0.119	-0.119	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.882	-0.948	42.389	-13.330	-13.330	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.028	-0.006	44.757	0.208	0.208	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.039	-0.020	38.917	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.919	0.957	43.514	13.103	13.103	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.039	-0.020	46.033	0.231	0.231	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.065	-0.020	45.215	0.208	0.208	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.007	-0.015	42.168	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.048	0.036	46.108	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.898	-0.963	46.088	-12.920	-12.920	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.804	-0.916	44.883	-13.721	-13.721	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.006	0.015	38.923	-0.363	-0.363	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.013	-0.003	33.874	0.203	0.203	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.023	-0.007	36.781	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.029	-0.017	39.044	0.164	0.164	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.833	0.908	40.761	14.384	14.384	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.010	0.000	33.714	-0.104	-0.104	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.075	-0.046	39.126	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.024	0.014	41.460	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.005	-0.010	40.582	-0.312	-0.312	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.028	0.021	39.873	0.338	0.338	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.831	-0.898	40.914	-13.637	-13.637	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.005	0.010	36.858	0.070	0.070	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.733	-0.834	35.854	-16.778	-16.778	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.014	-0.008	37.773	-0.124	-0.124	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.823	-0.901	39.869	-14.386	-14.386	0.000	0.000	0.000	0.000
167	A	168	PHE	0	0.004	-0.020	34.014	-0.142	-0.142	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.010	0.013	36.823	-0.258	-0.258	0.000	0.000	0.000	0.000
169	A	170	PRO	0	-0.051	-0.022	37.981	-0.166	-0.166	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.043	-0.007	35.851	0.028	0.028	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.054	0.037	33.973	-0.273	-0.273	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.009	-0.015	29.230	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.822	0.879	26.188	22.385	22.385	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.001	0.003	29.311	-0.473	-0.473	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.003	0.007	31.706	0.015	0.015	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.008	-0.001	25.682	-0.082	-0.082	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.907	0.962	27.998	21.098	21.098	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.831	0.917	29.206	16.940	16.940	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.016	-0.009	29.061	0.138	0.138	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.027	-0.022	23.927	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.073	-0.057	27.287	-0.243	-0.243	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.031	-0.019	29.180	0.518	0.518	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.781	0.858	27.873	20.893	20.893	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.866	-0.916	32.854	-16.069	-16.069	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.004	0.006	35.870	-0.235	-0.235	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.010	0.001	37.265	0.194	0.194	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.059	-0.023	37.297	-0.530	-0.530	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.027	0.021	33.143	0.250	0.250	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.022	-0.002	37.735	0.360	0.360	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.009	-0.004	34.967	-0.299	-0.299	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.025	0.015	41.181	0.131	0.131	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.849	0.921	44.625	13.097	13.097	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.016	-0.016	45.134	0.347	0.347	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.906	0.966	44.565	13.184	13.184	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.037	0.008	40.650	-0.210	-0.210	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.052	-0.037	35.228	-0.287	-0.287	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.933	-0.967	39.147	-14.042	-14.042	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.063	-0.030	42.150	0.078	0.078	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.013	0.005	35.725	-0.110	-0.110	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.020	0.019	37.974	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.846	-0.905	35.126	-17.838	-17.838	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.018	0.010	32.218	0.355	0.355	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.006	-0.017	33.425	-0.220	-0.220	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.062	0.021	29.784	-0.517	-0.517	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.015	0.014	28.454	-0.780	-0.780	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.013	-0.001	27.495	-0.870	-0.870	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.027	-0.002	26.248	-0.252	-0.252	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.058	-0.033	24.202	-0.870	-0.870	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.025	0.006	20.714	-1.138	-1.138	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.033	-0.001	19.904	-1.499	-1.499	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.017	-0.047	18.562	1.241	1.241	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.810	-0.922	21.178	-22.481	-22.481	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.922	-0.955	15.841	-34.484	-34.484	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.772	-0.842	16.638	-34.514	-34.514	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.029	-0.013	19.113	0.312	0.312	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.795	-0.895	22.054	-23.586	-23.586	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.053	-0.010	15.608	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.009	-0.032	19.331	-0.115	-0.115	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.005	-0.008	22.440	0.791	0.791	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.001	-0.006	22.320	1.556	1.556	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.799	0.901	19.990	27.959	27.959	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.011	-0.022	23.867	0.617	0.617	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.877	-0.938	27.040	-18.733	-18.733	0.000	0.000	0.000	0.000
224	A	225	GLN	0	-0.051	-0.009	23.604	-0.183	-0.183	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.031	-0.024	25.584	0.317	0.317	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.009	0.026	28.457	0.747	0.747	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.026	-0.004	29.013	-0.545	-0.545	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.020	-0.023	31.669	-0.182	-0.182	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.009	0.002	30.140	0.181	0.181	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.039	0.021	28.212	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.001	-0.009	29.811	0.126	0.126	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.022	-0.026	33.302	0.722	0.722	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.019	-0.023	27.247	0.240	0.240	0.000	0.000	0.000	0.000
234	A	235	TYR	0	0.009	-0.013	31.250	0.524	0.524	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.735	0.858	35.774	16.721	16.721	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.013	0.021	35.573	0.444	0.444	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.042	-0.016	35.322	0.161	0.161	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.008	-0.007	38.426	0.120	0.120	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.098	0.047	38.604	0.083	0.083	0.000	0.000	0.000	0.000
240	A	241	ASN	0	0.041	0.023	34.859	0.072	0.072	0.000	0.000	0.000	0.000
241	A	242	TRP	0	-0.033	-0.001	38.552	-0.081	-0.081	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.927	-0.947	41.339	-13.590	-13.590	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.000	-0.012	38.571	0.084	0.084	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.012	-0.031	37.311	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.030	-0.005	40.077	0.015	0.015	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.006	0.002	41.771	0.184	0.184	0.000	0.000	0.000	0.000
247	A	248	TRP	0	0.028	0.022	37.508	0.067	0.067	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.036	-0.036	40.955	-0.190	-0.190	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.028	-0.010	42.683	0.263	0.263	0.000	0.000	0.000	0.000
250	A	251	ALA	0	-0.044	-0.008	38.897	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.032	-0.032	37.645	-0.129	-0.129	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.016	0.004	30.893	-0.116	-0.116	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.903	0.942	33.617	16.376	16.376	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.052	0.042	26.832	0.036	0.036	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.001	0.011	27.184	0.410	0.410	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.005	-0.008	26.902	-0.933	-0.933	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.840	0.928	22.088	27.268	27.268	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.006	-0.012	26.347	-0.279	-0.279	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.005	0.005	22.515	0.064	0.064	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.020	-0.007	26.693	-0.191	-0.191	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.051	0.037	28.587	-0.135	-0.135	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.860	-0.925	29.153	-17.903	-17.903	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.013	-0.010	32.020	0.554	0.554	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.762	-0.834	29.824	-20.647	-20.647	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.095	0.058	32.457	0.498	0.498	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.041	-0.036	31.261	0.588	0.588	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.040	-0.047	33.222	0.481	0.481	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.049	-0.036	35.124	0.712	0.712	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.027	0.013	35.994	0.477	0.477	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.017	0.000	39.427	0.006	0.006	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.017	0.007	42.298	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	273	ALA	0	-0.034	0.002	37.096	-0.086	-0.086	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.910	0.947	36.714	16.923	16.923	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.851	-0.900	39.307	-14.337	-14.337	0.000	0.000	0.000	0.000
275	A	276	TYR	0	-0.075	-0.066	36.775	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.033	-0.020	34.414	-0.129	-0.129	0.000	0.000	0.000	0.000
277	A	278	HIS	0	0.027	0.033	34.235	-0.336	-0.336	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.030	-0.017	38.706	0.009	0.009	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.016	0.010	40.173	0.294	0.294	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.047	-0.016	41.142	0.214	0.214	0.000	0.000	0.000	0.000
281	A	282	PHE	0	0.034	0.003	31.407	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.866	0.912	34.348	17.935	17.935	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.878	0.934	37.741	14.760	14.760	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.763	-0.836	37.930	-15.527	-15.527	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.018	0.011	31.929	-0.216	-0.216	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.011	0.014	35.156	-0.194	-0.194	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.042	-0.012	31.857	0.136	0.136	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.002	0.016	30.308	-0.774	-0.774	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.842	-0.909	26.401	-23.017	-23.017	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.947	-0.975	30.070	-18.850	-18.850	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.051	-0.025	29.203	-0.724	-0.724	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.003	0.002	25.056	0.269	0.269	0.000	0.000	0.000	0.000
293	A	294	VAL	0	0.009	-0.002	28.306	-0.256	-0.256	0.000	0.000	0.000	0.000
294	A	295	LEU	0	-0.030	-0.022	23.666	-0.176	-0.176	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.882	-0.942	27.656	-18.973	-18.973	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.041	0.018	28.629	-0.788	-0.788	0.000	0.000	0.000	0.000
297	A	298	ALA	0	-0.084	-0.032	26.581	-0.387	-0.387	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.003	-0.006	28.047	0.855	0.855	0.000	0.000	0.000	0.000
299	A	300	HIS	1	0.825	0.898	27.557	21.135	21.135	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.027	0.025	23.545	-0.430	-0.430	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.046	0.024	22.842	-1.266	-1.266	0.000	0.000	0.000	0.000
302	A	303	SER	0	-0.048	-0.024	18.045	-0.099	-0.099	0.000	0.000	0.000	0.000
303	A	304	GLN	0	0.037	0.017	18.010	-2.866	-2.866	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.726	-0.852	19.786	-23.833	-23.833	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.758	0.868	20.735	24.196	24.196	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.027	0.027	15.454	-0.533	-0.533	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.043	0.010	12.583	-2.046	-2.046	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.834	-0.901	15.814	-26.569	-26.569	0.000	0.000	0.000	0.000
309	A	310	ILE	0	0.007	0.005	18.078	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.014	-0.038	13.231	-0.918	-0.918	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.817	0.905	15.257	30.560	30.560	0.000	0.000	0.000	0.000
312	A	313	HIS	0	0.068	0.034	16.408	0.523	0.523	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.033	0.025	16.486	1.181	1.181	0.000	0.000	0.000	0.000
314	A	315	TYR	0	0.010	0.009	12.873	-0.389	-0.389	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.796	-0.895	16.074	-30.736	-30.736	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.085	-0.041	19.152	1.553	1.553	0.000	0.000	0.000	0.000
317	A	318	ILE	0	0.000	-0.014	15.110	0.884	0.884	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.023	-0.007	17.309	0.558	0.558	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.787	0.888	19.127	25.200	25.200	0.000	0.000	0.000	0.000
320	A	321	PHE	-1	-0.896	-0.931	21.556	-26.241	-26.241	0.000	0.000	0.000	0.000

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