FMO DATABASE

FMODB ID: 3MVYL

Calculation Name: 4F21-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n-((1r,2s)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form

Ligand 3-letter code: 0S1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4F21

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NI32

Base Structure: X-ray

Registration Date: 2025-10-05

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2782135.847569
FMO2-HF: Nuclear repulsion	2694063.912079
FMO2-HF: Total energy	-88071.93549
FMO2-MP2: Total energy	-88325.612396

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:-1:ASN)

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

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.
-47.012	-44.751	6.005	-3.794	-4.472	0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / 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	1	MET	0	0.002	0.014	3.572	-7.798	-5.946	-0.001	-0.845	-1.006	-0.003
97	A	95	LYS	1	0.943	0.971	2.009	31.984	32.393	6.006	-2.949	-3.466	0.042
4	A	2	ASN	0	0.000	0.023	6.112	0.348	0.348	0.000	0.000	0.000	0.000
5	A	3	TYR	0	0.009	-0.017	7.852	-1.311	-1.311	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.870	-0.917	11.967	-17.414	-17.414	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.074	-0.039	13.150	-0.675	-0.675	0.000	0.000	0.000	0.000
8	A	6	MET	0	-0.005	0.014	16.469	0.735	0.735	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.750	-0.857	17.465	-15.978	-15.978	0.000	0.000	0.000	0.000
10	A	8	PRO	0	-0.060	-0.011	20.110	0.376	0.376	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.003	0.004	23.441	0.045	0.045	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.808	0.900	26.427	9.716	9.716	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.013	-0.009	22.599	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.002	0.002	19.610	0.194	0.194	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.792	0.865	21.158	10.390	10.390	0.000	0.000	0.000	0.000
16	A	14	PHE	0	0.010	0.000	21.165	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	15	CYS	0	-0.055	-0.014	16.285	-0.701	-0.701	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.016	0.018	18.830	0.262	0.262	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.014	-0.007	12.261	-0.804	-0.804	0.000	0.000	0.000	0.000
20	A	18	TRP	0	0.032	0.013	16.003	0.558	0.558	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.010	-0.017	12.798	-0.884	-0.884	0.000	0.000	0.000	0.000
22	A	20	HIS	1	0.878	0.938	15.833	18.993	18.993	0.000	0.000	0.000	0.000
23	A	21	GLY	0	0.039	0.015	15.891	-1.138	-1.138	0.000	0.000	0.000	0.000
24	A	22	LEU	0	0.011	0.022	13.236	0.340	0.340	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.033	-0.003	16.409	0.307	0.307	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.011	-0.003	20.157	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.753	-0.853	21.186	-14.131	-14.131	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.014	0.002	19.674	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	27	HIS	0	-0.045	-0.032	20.288	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	28	ASP	-1	-0.894	-0.954	20.909	-15.537	-15.537	0.000	0.000	0.000	0.000
31	A	29	PHE	0	0.019	-0.006	21.013	0.519	0.519	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.019	0.017	19.086	0.110	0.110	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.871	-0.940	21.709	-11.530	-11.530	0.000	0.000	0.000	0.000
34	A	32	ILE	0	-0.023	-0.013	23.389	0.487	0.487	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.008	-0.011	23.303	0.381	0.381	0.000	0.000	0.000	0.000
36	A	34	ASN	0	-0.053	-0.030	26.228	0.224	0.224	0.000	0.000	0.000	0.000
37	A	35	TYR	0	-0.101	-0.037	28.656	0.640	0.640	0.000	0.000	0.000	0.000
38	A	36	PHE	0	-0.021	-0.020	25.279	0.046	0.046	0.000	0.000	0.000	0.000
39	A	37	ASP	-1	-0.891	-0.942	31.077	-8.822	-8.822	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.045	-0.015	29.330	0.192	0.192	0.000	0.000	0.000	0.000
41	A	39	SER	0	0.026	0.007	30.094	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.015	-0.003	26.023	-0.277	-0.277	0.000	0.000	0.000	0.000
43	A	41	ASP	-1	-0.801	-0.908	25.976	-10.024	-10.024	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.814	-0.860	24.824	-10.559	-10.559	0.000	0.000	0.000	0.000
45	A	43	ILE	0	-0.018	-0.011	21.961	-0.348	-0.348	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.808	0.874	15.205	16.286	16.286	0.000	0.000	0.000	0.000
47	A	45	PHE	0	0.035	0.006	18.728	0.008	0.008	0.000	0.000	0.000	0.000
48	A	46	ILE	0	-0.014	-0.010	11.992	-0.744	-0.744	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.051	0.021	15.294	0.212	0.212	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.044	-0.030	10.307	-0.818	-0.818	0.000	0.000	0.000	0.000
51	A	49	HIS	0	0.044	0.022	11.094	0.838	0.838	0.000	0.000	0.000	0.000
52	A	50	ALA	0	0.069	0.029	11.623	-1.338	-1.338	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.863	-0.935	8.520	-28.855	-28.855	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.011	-0.018	7.849	-3.784	-3.784	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.036	0.005	9.405	-0.206	-0.206	0.000	0.000	0.000	0.000
56	A	54	PRO	0	-0.021	0.010	11.114	0.128	0.128	0.000	0.000	0.000	0.000
57	A	55	VAL	0	0.078	0.022	12.751	1.194	1.194	0.000	0.000	0.000	0.000
58	A	56	THR	0	-0.080	-0.074	15.207	0.970	0.970	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.045	-0.007	15.503	0.990	0.990	0.000	0.000	0.000	0.000
60	A	58	ASN	0	0.076	0.026	18.643	0.438	0.438	0.000	0.000	0.000	0.000
61	A	59	MET	0	-0.014	0.020	20.533	0.909	0.909	0.000	0.000	0.000	0.000
62	A	60	GLY	0	0.009	0.002	22.038	0.585	0.585	0.000	0.000	0.000	0.000
63	A	61	MET	0	0.010	0.009	23.767	0.671	0.671	0.000	0.000	0.000	0.000
64	A	62	GLN	0	0.006	-0.018	25.169	0.249	0.249	0.000	0.000	0.000	0.000
65	A	63	MET	0	0.000	0.016	25.836	0.163	0.163	0.000	0.000	0.000	0.000
66	A	64	ARG	1	0.879	0.938	27.135	10.819	10.819	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.007	0.008	29.620	0.336	0.336	0.000	0.000	0.000	0.000
68	A	66	TRP	0	-0.005	0.005	31.445	0.113	0.113	0.000	0.000	0.000	0.000
69	A	67	TYR	0	-0.002	-0.019	33.811	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.879	-0.925	35.219	-8.110	-8.110	0.000	0.000	0.000	0.000
71	A	69	ILE	0	-0.037	-0.020	30.501	0.132	0.132	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.944	0.953	34.393	7.890	7.890	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.001	0.006	34.135	0.195	0.195	0.000	0.000	0.000	0.000
74	A	72	LEU	0	0.011	-0.007	27.585	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	73	ASP	-1	-0.876	-0.941	26.270	-11.440	-11.440	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.042	0.035	29.828	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	75	ASN	0	-0.039	-0.021	32.502	0.148	0.148	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.015	0.010	31.708	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.024	-0.005	27.403	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	78	ASN	0	0.048	0.005	26.285	-0.462	-0.462	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.928	0.987	25.633	10.649	10.649	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.115	-0.071	23.696	-0.148	-0.148	0.000	0.000	0.000	0.000
83	A	81	VAL	0	0.079	0.041	20.403	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	82	ASP	-1	-0.806	-0.871	15.299	-19.306	-19.306	0.000	0.000	0.000	0.000
85	A	83	VAL	0	0.045	0.015	16.973	-0.704	-0.704	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.863	-0.930	12.105	-22.711	-22.711	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.023	0.032	12.320	-2.085	-2.085	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.009	-0.009	12.578	-1.063	-1.063	0.000	0.000	0.000	0.000
89	A	87	ASN	0	-0.030	-0.031	13.329	-0.560	-0.560	0.000	0.000	0.000	0.000
90	A	88	SER	0	-0.022	-0.032	8.332	-1.868	-1.868	0.000	0.000	0.000	0.000
91	A	89	SER	0	-0.049	-0.042	8.235	-3.508	-3.508	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.055	0.018	9.733	-0.891	-0.891	0.000	0.000	0.000	0.000
93	A	91	ALA	0	-0.023	-0.006	7.914	0.121	0.121	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.770	0.899	5.009	34.923	34.923	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.042	0.024	6.694	0.186	0.186	0.000	0.000	0.000	0.000
96	A	94	ASN	0	0.007	0.007	9.509	1.741	1.741	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.004	0.011	6.520	-0.279	-0.279	0.000	0.000	0.000	0.000
99	A	97	ILE	0	0.018	0.012	8.632	1.220	1.220	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.812	-0.888	8.292	-20.674	-20.674	0.000	0.000	0.000	0.000
101	A	99	SER	0	-0.063	-0.017	6.794	1.407	1.407	0.000	0.000	0.000	0.000
102	A	100	GLN	0	0.055	0.025	8.699	2.215	2.215	0.000	0.000	0.000	0.000
103	A	101	VAL	0	0.013	0.019	12.384	0.949	0.949	0.000	0.000	0.000	0.000
104	A	102	ASN	0	-0.104	-0.064	10.310	1.451	1.451	0.000	0.000	0.000	0.000
105	A	103	GLN	0	-0.077	-0.037	11.258	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.003	0.012	13.915	0.603	0.603	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.042	-0.011	16.010	0.720	0.720	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.035	0.020	16.517	-0.671	-0.671	0.000	0.000	0.000	0.000
109	A	107	SER	0	0.060	-0.001	16.145	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.958	-0.999	18.011	-12.780	-12.780	0.000	0.000	0.000	0.000
111	A	109	ASN	0	-0.039	-0.008	20.493	0.824	0.824	0.000	0.000	0.000	0.000
112	A	110	ILE	0	-0.010	0.001	14.774	-0.319	-0.319	0.000	0.000	0.000	0.000
113	A	111	ILE	0	-0.029	-0.001	18.826	0.174	0.174	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.046	-0.020	14.855	-0.897	-0.897	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.042	0.019	18.202	0.751	0.751	0.000	0.000	0.000	0.000
116	A	114	GLY	0	-0.012	-0.015	18.247	-1.109	-1.109	0.000	0.000	0.000	0.000
117	A	115	PHE	0	0.015	0.021	19.771	0.648	0.648	0.000	0.000	0.000	0.000
118	A	116	SER	0	-0.052	-0.048	20.765	-0.505	-0.505	0.000	0.000	0.000	0.000
119	A	117	GLN	0	-0.053	-0.036	17.674	-0.444	-0.444	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.015	0.002	16.712	-0.793	-0.793	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.027	0.014	17.280	-0.525	-0.525	0.000	0.000	0.000	0.000
122	A	120	ILE	0	-0.028	-0.014	18.271	0.263	0.263	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.010	-0.002	12.540	0.269	0.269	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.024	0.039	15.698	-0.458	-0.458	0.000	0.000	0.000	0.000
125	A	123	THR	0	0.041	0.012	17.477	0.381	0.381	0.000	0.000	0.000	0.000
126	A	124	TYR	0	-0.008	-0.044	17.802	0.429	0.429	0.000	0.000	0.000	0.000
127	A	125	THR	0	-0.005	-0.007	13.267	-0.420	-0.420	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.032	0.013	15.912	0.164	0.164	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.042	-0.013	18.589	0.359	0.359	0.000	0.000	0.000	0.000
130	A	128	THR	0	-0.049	-0.036	17.136	0.168	0.168	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.034	0.000	16.047	-0.786	-0.786	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.012	-0.005	12.991	1.190	1.190	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.790	0.874	11.285	19.664	19.664	0.000	0.000	0.000	0.000
134	A	132	LYS	1	0.955	0.997	18.624	11.369	11.369	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.003	0.011	16.082	-0.494	-0.494	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.052	0.019	20.030	0.671	0.671	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.029	-0.021	21.305	0.633	0.633	0.000	0.000	0.000	0.000
138	A	136	ILE	0	-0.053	-0.017	21.006	-0.727	-0.727	0.000	0.000	0.000	0.000
139	A	137	MET	0	0.007	0.011	22.079	0.735	0.735	0.000	0.000	0.000	0.000
140	A	138	ALA	0	-0.006	0.009	22.675	-0.585	-0.585	0.000	0.000	0.000	0.000
141	A	139	LEU	0	0.027	0.016	23.754	0.532	0.532	0.000	0.000	0.000	0.000
142	A	140	SER	0	0.037	0.009	24.990	-0.238	-0.238	0.000	0.000	0.000	0.000
143	A	141	THR	0	-0.041	-0.032	22.195	-0.248	-0.248	0.000	0.000	0.000	0.000
144	A	142	TYR	0	0.024	-0.004	22.346	0.498	0.498	0.000	0.000	0.000	0.000
145	A	143	LEU	0	0.000	-0.004	22.923	-0.545	-0.545	0.000	0.000	0.000	0.000
146	A	144	PRO	0	0.040	0.037	21.573	0.417	0.417	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.034	0.011	21.462	-0.459	-0.459	0.000	0.000	0.000	0.000
148	A	146	TRP	0	0.029	0.014	23.552	-0.235	-0.235	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.850	-0.936	25.613	-10.530	-10.530	0.000	0.000	0.000	0.000
150	A	148	ASN	0	-0.045	-0.015	21.230	0.224	0.224	0.000	0.000	0.000	0.000
151	A	149	PHE	0	-0.013	-0.018	17.268	-0.444	-0.444	0.000	0.000	0.000	0.000
152	A	150	LYS	1	0.882	0.953	22.491	10.328	10.328	0.000	0.000	0.000	0.000
153	A	151	GLY	0	-0.001	-0.002	25.449	0.286	0.286	0.000	0.000	0.000	0.000
154	A	152	LYS	1	0.865	0.938	17.507	15.979	15.979	0.000	0.000	0.000	0.000
155	A	153	ILE	0	-0.011	0.007	20.977	-0.427	-0.427	0.000	0.000	0.000	0.000
156	A	154	THR	0	-0.020	-0.025	20.012	0.471	0.471	0.000	0.000	0.000	0.000
157	A	155	SER	0	-0.008	-0.027	23.051	0.056	0.056	0.000	0.000	0.000	0.000
158	A	156	ILE	0	-0.017	0.000	21.306	0.331	0.331	0.000	0.000	0.000	0.000
159	A	157	ASN	0	0.057	0.024	19.858	0.375	0.375	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.851	0.949	24.148	10.532	10.532	0.000	0.000	0.000	0.000
161	A	159	GLY	0	0.022	0.014	27.545	0.284	0.284	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.093	-0.026	22.087	0.123	0.123	0.000	0.000	0.000	0.000
163	A	161	PRO	0	0.005	0.001	25.669	0.177	0.177	0.000	0.000	0.000	0.000
164	A	162	ILE	0	0.005	-0.001	25.043	-0.512	-0.512	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.004	0.014	26.555	0.466	0.466	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.024	-0.018	26.760	-0.505	-0.505	0.000	0.000	0.000	0.000
167	A	165	CYS	0	-0.005	0.022	28.175	0.432	0.432	0.000	0.000	0.000	0.000
168	A	166	HIS	0	-0.007	-0.018	28.662	-0.481	-0.481	0.000	0.000	0.000	0.000
169	A	167	GLY	0	0.040	0.041	31.246	0.296	0.296	0.000	0.000	0.000	0.000
170	A	168	THR	0	-0.009	-0.039	33.452	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	169	ASP	-1	-0.855	-0.924	36.816	-7.909	-7.909	0.000	0.000	0.000	0.000
172	A	170	ASP	-1	-0.767	-0.866	30.228	-10.486	-10.486	0.000	0.000	0.000	0.000
173	A	171	GLN	0	-0.004	-0.013	33.659	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.073	-0.020	27.288	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.075	-0.044	25.412	-0.279	-0.279	0.000	0.000	0.000	0.000
176	A	174	PRO	0	0.080	0.050	29.497	0.016	0.016	0.000	0.000	0.000	0.000
177	A	175	GLU	-1	-0.710	-0.821	32.190	-8.692	-8.692	0.000	0.000	0.000	0.000
178	A	176	VAL	0	-0.037	-0.016	33.570	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.015	-0.019	29.472	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	178	GLY	0	0.096	0.055	29.463	-0.378	-0.378	0.000	0.000	0.000	0.000
181	A	179	HIS	1	0.802	0.885	30.537	8.638	8.638	0.000	0.000	0.000	0.000
182	A	180	ASP	-1	-0.833	-0.904	29.745	-10.349	-10.349	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.025	-0.012	24.259	-0.139	-0.139	0.000	0.000	0.000	0.000
184	A	182	SER	0	-0.013	-0.021	28.405	0.011	0.011	0.000	0.000	0.000	0.000
185	A	183	ASP	-1	-0.881	-0.956	30.770	-8.702	-8.702	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.760	0.879	27.836	10.905	10.905	0.000	0.000	0.000	0.000
187	A	185	LEU	0	0.005	0.007	24.754	-0.124	-0.124	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.972	0.995	28.799	8.470	8.470	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.059	-0.032	32.292	0.155	0.155	0.000	0.000	0.000	0.000
190	A	188	SER	0	-0.017	-0.003	27.821	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	189	GLY	0	-0.028	-0.015	29.427	-0.174	-0.174	0.000	0.000	0.000	0.000
192	A	190	PHE	0	-0.028	-0.019	24.265	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	191	ALA	0	0.017	0.001	28.872	0.045	0.045	0.000	0.000	0.000	0.000
194	A	192	ASN	0	-0.041	-0.012	29.102	-0.184	-0.184	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.844	-0.903	30.889	-8.869	-8.869	0.000	0.000	0.000	0.000
196	A	194	TYR	0	-0.054	-0.041	31.572	-0.366	-0.366	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.870	0.930	32.749	9.314	9.314	0.000	0.000	0.000	0.000
198	A	196	HIS	0	0.002	0.014	33.286	-0.400	-0.400	0.000	0.000	0.000	0.000
199	A	197	TYR	0	0.020	-0.032	32.435	0.154	0.154	0.000	0.000	0.000	0.000
200	A	198	VAL	0	-0.007	-0.005	36.648	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	199	GLY	0	0.004	0.013	39.602	0.027	0.027	0.000	0.000	0.000	0.000
202	A	200	MET	0	-0.074	-0.008	31.384	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	201	GLN	0	-0.027	-0.025	33.977	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	202	HIS	1	0.765	0.859	25.099	11.337	11.337	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.011	-0.019	29.023	-0.184	-0.184	0.000	0.000	0.000	0.000
206	A	204	VAL	0	0.032	0.014	26.493	-0.145	-0.145	0.000	0.000	0.000	0.000
207	A	205	CYS	0	-0.051	-0.003	29.798	0.237	0.237	0.000	0.000	0.000	0.000
208	A	206	MET	0	0.049	0.006	32.547	-0.112	-0.112	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.906	-0.954	34.716	-8.119	-8.119	0.000	0.000	0.000	0.000
210	A	208	GLU	-1	-0.782	-0.920	29.322	-10.450	-10.450	0.000	0.000	0.000	0.000
211	A	209	ILE	0	0.004	0.002	28.447	-0.256	-0.256	0.000	0.000	0.000	0.000
212	A	210	LYS	1	1.008	1.016	31.141	7.931	7.931	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.821	-0.891	32.614	-8.865	-8.865	0.000	0.000	0.000	0.000
214	A	212	ILE	0	-0.044	-0.024	26.533	-0.160	-0.160	0.000	0.000	0.000	0.000
215	A	213	SER	0	-0.010	0.010	28.779	-0.238	-0.238	0.000	0.000	0.000	0.000
216	A	214	ASN	0	-0.008	-0.031	30.644	0.082	0.082	0.000	0.000	0.000	0.000
217	A	215	PHE	0	-0.028	-0.016	25.131	0.129	0.129	0.000	0.000	0.000	0.000
218	A	216	ILE	0	0.021	0.015	25.160	-0.112	-0.112	0.000	0.000	0.000	0.000
219	A	217	ALA	0	0.043	0.036	27.654	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	218	LYS	1	0.802	0.887	30.788	9.226	9.226	0.000	0.000	0.000	0.000
221	A	219	THR	0	-0.118	-0.076	26.585	0.005	0.005	0.000	0.000	0.000	0.000
222	A	220	PHE	0	0.011	-0.011	21.898	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	221	LYS	1	0.839	0.930	27.481	9.522	9.522	0.000	0.000	0.000	0.000
224	A	222	ILE	-1	-0.915	-0.936	27.798	-9.044	-9.044	0.000	0.000	0.000	0.000

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