FMO DATABASE

FMODB ID: 46KKN

Calculation Name: 4W7I-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4W7I

Chain ID: A

ChEMBL ID:

UniProt ID: A0A096

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2933177.676118
FMO2-HF: Nuclear repulsion	2842218.337329
FMO2-HF: Total energy	-90959.338788
FMO2-MP2: Total energy	-91225.63411

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:PHE)

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

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.
-43.252	-29.956	22.89	-12.668	-23.517	-0.115

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.916

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	ASP	-1	-0.758	-0.841	1.822	-98.578	-98.174	10.362	-5.270	-5.496	-0.069
4	A	5	LEU	0	-0.010	-0.011	2.660	8.815	10.538	0.469	-0.553	-1.639	-0.002
5	A	6	LYS	1	0.970	0.998	5.016	38.295	38.392	-0.001	-0.006	-0.090	0.000
29	A	30	TYR	0	-0.047	-0.026	2.674	-13.499	-9.822	4.560	-2.489	-5.748	-0.030
218	A	230	PRO	0	0.026	-0.002	4.685	-2.206	-2.088	-0.001	-0.004	-0.112	0.000
219	A	231	ALA	0	0.018	0.023	4.742	-3.369	-3.241	-0.001	-0.002	-0.125	0.000
221	A	233	VAL	0	0.003	-0.001	3.000	-3.391	-1.802	1.020	-0.525	-2.084	0.004
222	A	234	PHE	0	-0.005	-0.004	2.092	-9.551	-7.591	2.631	-1.738	-2.853	-0.002
223	A	235	PHE	0	0.013	-0.002	3.155	-1.550	-2.169	0.004	0.953	-0.337	-0.001
225	A	237	SER	0	-0.080	-0.055	2.300	-10.643	-7.919	2.277	-2.017	-2.984	-0.013
226	A	238	HIS	0	0.085	0.067	4.174	3.271	3.514	-0.001	-0.080	-0.162	0.000
227	A	239	ALA	0	-0.041	-0.037	2.770	3.340	3.818	0.068	-0.180	-0.366	-0.002
228	A	240	ALA	0	-0.038	-0.008	2.581	2.264	2.915	1.504	-0.730	-1.425	0.000
229	A	241	SER	0	0.002	-0.006	4.336	7.630	7.753	-0.001	-0.027	-0.096	0.000
6	A	7	GLY	0	-0.027	-0.020	7.973	0.923	0.923	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.842	0.936	7.385	35.886	35.886	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.825	0.895	10.108	18.921	18.921	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.003	-0.008	8.151	0.154	0.154	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.004	0.019	12.818	0.911	0.911	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.016	0.013	12.212	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.040	0.035	16.508	0.787	0.787	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.035	-0.018	19.481	-0.282	-0.282	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.015	-0.008	17.045	0.286	0.286	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.013	-0.006	18.734	-0.178	-0.178	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.008	-0.019	20.433	0.601	0.601	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.042	0.023	19.391	-0.319	-0.319	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.094	0.048	14.069	-0.548	-0.548	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.032	0.028	14.696	-1.237	-1.237	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.018	0.009	14.849	-0.863	-0.863	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.005	0.004	13.083	-0.760	-0.760	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.003	-0.016	10.347	-1.876	-1.876	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.006	0.001	9.968	-1.990	-1.990	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.013	-0.010	10.816	-1.022	-1.022	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.870	-0.922	6.225	-30.638	-30.638	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.008	-0.017	5.879	-4.309	-4.309	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.034	-0.012	6.721	-2.551	-2.551	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.915	0.954	6.795	24.530	24.530	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.003	0.004	5.407	-1.062	-1.062	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.041	-0.002	7.472	1.036	1.036	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.004	-0.002	9.235	1.947	1.947	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.020	-0.018	11.567	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.006	-0.002	14.208	1.264	1.264	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.012	-0.008	16.201	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.029	0.008	18.839	0.235	0.235	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.020	-0.007	21.831	-0.131	-0.131	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.874	0.943	22.702	12.777	12.777	0.000	0.000	0.000	0.000
39	A	40	LYS	1	1.014	0.991	27.589	9.153	9.153	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.033	0.001	26.947	0.284	0.284	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.040	0.012	28.478	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.007	-0.008	24.602	-0.351	-0.351	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.801	-0.887	25.232	-10.911	-10.911	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.013	-0.026	23.323	-0.493	-0.493	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.037	0.031	22.593	-0.542	-0.542	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.018	0.010	21.676	-0.547	-0.547	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.050	-0.041	19.666	-0.594	-0.594	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.003	-0.009	18.181	-0.802	-0.802	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.018	0.024	18.152	-0.563	-0.563	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.958	0.974	16.554	13.618	13.618	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.031	-0.013	13.090	-0.879	-0.879	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.855	0.919	13.534	13.997	13.997	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.958	-0.980	15.640	-14.801	-14.801	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.068	-0.027	11.191	-0.226	-0.226	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.006	0.007	10.910	-1.872	-1.872	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.002	0.005	11.530	-1.422	-1.422	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.832	-0.902	12.032	-14.662	-14.662	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.008	-0.004	14.459	-1.096	-1.096	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.047	-0.018	17.070	0.933	0.933	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.003	-0.004	19.749	-0.420	-0.420	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.020	0.020	20.351	0.530	0.530	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.858	0.909	24.448	10.530	10.530	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.039	0.033	26.696	0.155	0.155	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.831	-0.888	27.823	-9.903	-9.903	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.032	-0.036	24.056	0.234	0.234	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.007	-0.017	28.388	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.889	0.937	30.617	9.194	9.194	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.094	0.020	30.514	-0.260	-0.260	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.018	0.010	30.513	-0.252	-0.252	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.850	-0.918	29.894	-9.999	-9.999	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.058	-0.013	26.517	-0.432	-0.432	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.034	0.017	26.088	-0.222	-0.222	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.939	0.990	27.485	9.253	9.253	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.010	-0.001	22.393	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.006	-0.009	22.049	-0.435	-0.435	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.024	-0.025	23.271	-0.281	-0.281	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.021	0.018	25.399	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.014	-0.014	15.715	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.033	-0.027	21.055	-0.443	-0.443	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.943	-0.970	22.199	-10.951	-10.951	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.881	0.959	21.706	13.483	13.483	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.013	-0.026	17.728	-0.290	-0.290	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.822	-0.895	18.819	-14.629	-14.629	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.038	-0.021	19.303	-0.223	-0.223	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.049	-0.031	15.397	-0.285	-0.285	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.790	-0.853	11.300	-22.320	-22.320	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.011	-0.017	8.943	-0.862	-0.862	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.015	0.007	12.402	0.964	0.964	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.004	-0.003	10.700	-0.642	-0.642	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.007	-0.014	14.973	1.248	1.248	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.011	0.000	16.254	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.078	-0.027	18.234	0.521	0.521	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.049	0.018	22.070	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.051	-0.028	24.297	0.031	0.031	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.009	-0.014	26.333	0.178	0.178	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.013	0.022	29.458	0.213	0.213	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.014	0.012	32.155	0.302	0.302	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.909	0.943	32.529	8.363	8.363	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.051	0.024	35.379	0.216	0.216	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.011	-0.009	37.738	-0.171	-0.171	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.056	0.017	39.162	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.911	-0.960	40.794	-6.648	-6.648	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.062	-0.020	42.386	0.214	0.214	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.098	-0.033	37.395	-0.127	-0.127	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.809	-0.895	41.200	-7.204	-7.204	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.869	-0.947	40.248	-7.364	-7.364	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.014	0.011	38.984	-0.242	-0.242	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.087	-0.057	34.891	-0.294	-0.294	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.023	0.008	34.743	-0.400	-0.400	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.858	-0.934	34.369	-8.456	-8.456	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.873	0.948	33.695	8.065	8.065	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.020	-0.008	30.067	-0.379	-0.379	0.000	0.000	0.000	0.000
113	A	114	MET	0	0.043	0.021	29.539	-0.555	-0.555	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.835	-0.889	29.621	-9.437	-9.437	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.079	-0.035	27.087	-0.371	-0.371	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.030	-0.030	25.066	-0.904	-0.904	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.052	0.043	24.707	-0.397	-0.397	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.812	0.892	26.379	8.833	8.833	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.011	-0.017	25.240	-0.264	-0.264	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.039	0.021	20.788	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.023	0.023	22.889	-0.435	-0.435	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.083	-0.038	25.413	0.104	0.104	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.002	0.011	21.432	0.124	0.124	0.000	0.000	0.000	0.000
124	A	125	THR	0	0.033	0.004	19.874	-0.688	-0.688	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.895	0.967	21.813	10.305	10.305	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.001	-0.028	24.868	0.212	0.212	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.052	0.036	19.034	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.020	0.009	20.299	-0.457	-0.457	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.026	-0.017	21.139	-0.314	-0.314	0.000	0.000	0.000	0.000
130	A	131	HIS	0	0.026	0.007	19.526	-0.375	-0.375	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.009	0.013	15.085	-0.574	-0.574	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.846	0.911	17.078	12.353	12.353	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.029	-0.005	19.455	-0.184	-0.184	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.036	0.006	14.516	-0.201	-0.201	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.001	0.019	14.768	-0.992	-0.992	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.925	0.956	15.810	13.402	13.402	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.028	-0.016	17.726	0.410	0.410	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.047	-0.026	12.507	-0.483	-0.483	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.009	0.016	13.991	-0.562	-0.562	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.102	-0.055	9.955	-1.667	-1.667	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.013	-0.018	10.702	1.055	1.055	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.016	0.005	10.911	-2.056	-2.056	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.014	-0.017	10.425	0.054	0.054	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.008	0.010	12.399	0.511	0.511	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.024	-0.007	8.954	-0.297	-0.297	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.018	-0.035	13.031	0.729	0.729	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.005	0.009	15.118	-0.879	-0.879	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.039	0.017	16.709	0.908	0.908	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.049	-0.045	18.674	0.178	0.178	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.069	0.048	20.386	0.040	0.040	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.007	-0.003	21.603	0.321	0.321	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.062	-0.024	22.267	0.391	0.391	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.779	0.863	17.854	13.645	13.645	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.842	-0.926	24.815	-10.131	-10.131	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.017	0.028	27.520	0.348	0.348	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.030	-0.027	27.763	0.110	0.110	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.022	-0.004	28.567	0.269	0.269	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.053	0.008	31.098	0.031	0.031	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.016	-0.002	34.628	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.007	-0.014	29.851	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.056	0.035	30.610	-0.267	-0.267	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.042	0.025	31.490	-0.159	-0.159	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.002	0.003	22.854	-0.315	-0.315	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.031	0.029	26.771	-0.401	-0.401	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.035	0.021	26.944	-0.309	-0.309	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.043	-0.044	26.952	-0.280	-0.280	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.877	0.939	20.820	12.683	12.683	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.043	0.018	22.984	-0.456	-0.456	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.033	-0.013	24.674	-0.353	-0.353	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.026	-0.015	19.451	-0.191	-0.191	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.028	-0.013	19.562	-0.832	-0.832	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.869	-0.906	20.852	-11.648	-11.648	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.015	0.018	22.295	-0.168	-0.168	0.000	0.000	0.000	0.000
174	A	175	HIS	0	0.044	0.028	15.696	0.288	0.288	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.883	0.930	19.855	12.221	12.221	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.046	-0.012	21.446	0.456	0.456	0.000	0.000	0.000	0.000
177	A	178	TRP	0	0.030	-0.003	19.685	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.006	0.025	17.548	-0.206	-0.206	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.947	0.988	20.138	11.162	11.162	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.975	-0.975	23.724	-11.305	-11.305	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.025	-0.011	20.626	0.085	0.085	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.001	-0.017	17.679	-0.837	-0.837	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.914	0.959	19.550	11.317	11.317	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.834	-0.882	20.817	-13.153	-13.153	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.016	-0.012	15.978	-0.575	-0.575	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.022	0.003	15.351	-1.329	-1.329	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.795	0.896	8.038	30.441	30.441	0.000	0.000	0.000	0.000
188	A	189	PHE	0	0.038	-0.001	14.025	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.054	-0.035	10.390	1.342	1.342	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.009	0.002	12.987	0.209	0.209	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.033	0.032	10.406	-0.508	-0.508	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.007	-0.001	13.126	0.832	0.832	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.020	-0.004	16.065	-0.050	-0.050	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.046	0.021	17.123	0.597	0.597	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.090	-0.058	19.620	0.230	0.230	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.061	-0.040	17.569	-0.420	-0.420	0.000	0.000	0.000	0.000
197	A	198	ASP	-2	-1.867	-1.928	20.431	-24.750	-24.750	0.000	0.000	0.000	0.000
198	A	210	LYS	1	0.982	0.980	28.864	9.485	9.485	0.000	0.000	0.000	0.000
199	A	211	THR	0	0.090	0.034	29.365	-0.195	-0.195	0.000	0.000	0.000	0.000
200	A	212	ARG	1	0.968	0.982	30.876	7.794	7.794	0.000	0.000	0.000	0.000
201	A	213	ILE	0	0.026	0.018	26.256	0.036	0.036	0.000	0.000	0.000	0.000
202	A	214	ALA	0	0.023	0.032	26.041	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	215	ASN	0	0.003	-0.005	26.598	-0.273	-0.273	0.000	0.000	0.000	0.000
204	A	216	SER	0	-0.072	-0.039	26.917	0.001	0.001	0.000	0.000	0.000	0.000
205	A	217	ILE	0	-0.014	-0.002	21.359	-0.242	-0.242	0.000	0.000	0.000	0.000
206	A	218	PRO	0	0.012	0.017	21.652	0.164	0.164	0.000	0.000	0.000	0.000
207	A	219	MET	0	-0.020	0.000	15.685	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.002	0.009	21.775	0.010	0.010	0.000	0.000	0.000	0.000
209	A	221	ARG	1	0.743	0.830	16.234	14.442	14.442	0.000	0.000	0.000	0.000
210	A	222	PHE	0	-0.020	-0.008	21.430	0.043	0.043	0.000	0.000	0.000	0.000
211	A	223	GLY	0	0.014	0.019	17.180	-0.203	-0.203	0.000	0.000	0.000	0.000
212	A	224	THR	0	0.061	0.010	15.826	0.102	0.102	0.000	0.000	0.000	0.000
213	A	225	VAL	0	-0.021	-0.031	15.141	-0.897	-0.897	0.000	0.000	0.000	0.000
214	A	226	GLN	0	0.015	-0.010	12.267	-0.806	-0.806	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.741	-0.809	10.585	-17.381	-17.381	0.000	0.000	0.000	0.000
216	A	228	LEU	0	-0.013	-0.004	10.489	-0.933	-0.933	0.000	0.000	0.000	0.000
217	A	229	ALA	0	0.008	0.020	9.693	-1.123	-1.123	0.000	0.000	0.000	0.000
220	A	232	TYR	0	-0.002	-0.032	6.952	-0.736	-0.736	0.000	0.000	0.000	0.000
224	A	236	ALA	0	0.009	0.012	5.985	1.504	1.504	0.000	0.000	0.000	0.000
230	A	242	GLY	0	0.055	0.031	6.650	3.277	3.277	0.000	0.000	0.000	0.000
231	A	243	TYR	0	-0.045	-0.020	9.692	2.376	2.376	0.000	0.000	0.000	0.000
232	A	244	ILE	0	-0.020	0.000	7.664	1.564	1.564	0.000	0.000	0.000	0.000
233	A	245	THR	0	0.057	0.026	11.037	-1.079	-1.079	0.000	0.000	0.000	0.000
234	A	246	GLY	0	0.008	0.006	13.733	0.697	0.697	0.000	0.000	0.000	0.000
235	A	247	GLN	0	-0.064	-0.022	12.302	1.059	1.059	0.000	0.000	0.000	0.000
236	A	248	ILE	0	-0.011	-0.018	14.009	-0.241	-0.241	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.001	0.007	8.718	0.040	0.040	0.000	0.000	0.000	0.000
238	A	250	ASP	-1	-0.784	-0.874	12.817	-14.635	-14.635	0.000	0.000	0.000	0.000
239	A	251	VAL	0	-0.027	-0.007	10.937	-0.245	-0.245	0.000	0.000	0.000	0.000
240	A	252	ASN	0	0.012	-0.020	13.958	0.214	0.214	0.000	0.000	0.000	0.000
241	A	253	GLY	0	0.068	0.026	16.384	0.611	0.611	0.000	0.000	0.000	0.000
242	A	254	GLY	0	0.047	0.011	17.994	0.442	0.442	0.000	0.000	0.000	0.000
243	A	255	GLN	0	-0.063	-0.017	19.612	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	256	ILE	0	0.004	-0.002	20.389	0.452	0.452	0.000	0.000	0.000	0.000
245	A	257	CYS	0	-0.042	-0.013	19.731	-0.719	-0.719	0.000	0.000	0.000	0.000
246	A	258	PRO	-1	-0.924	-0.945	18.464	-12.548	-12.548	0.000	0.000	0.000	0.000

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