FMO DATABASE

FMODB ID: ZLY4N

Calculation Name: 3B57-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3B57

Chain ID: A

ChEMBL ID:

UniProt ID: Q92AN1

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2397551.420312
FMO2-HF: Nuclear repulsion	2316130.099368
FMO2-HF: Total energy	-81421.320943
FMO2-MP2: Total energy	-81662.306567

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:MET)

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

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.
-169.673	-155.473	19.384	-13.506	-20.082	-0.141

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.919

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	3	LYS	1	0.927	0.958	2.545	35.413	37.069	2.749	-1.187	-3.218	0.001
4	A	4	GLU	-1	-0.897	-0.935	3.734	-22.194	-21.945	0.013	-0.011	-0.251	0.000
6	A	6	ILE	0	-0.059	-0.013	2.292	0.713	1.175	2.044	-0.705	-1.802	-0.005
49	A	49	PHE	0	0.004	-0.010	2.967	-2.864	-1.350	0.861	-0.780	-1.595	-0.012
83	A	83	LYS	1	0.830	0.934	4.223	30.888	31.065	-0.001	-0.049	-0.128	0.000
84	A	84	GLU	-1	-0.890	-0.947	1.967	-141.330	-133.723	8.786	-8.583	-7.810	-0.107
85	A	85	ILE	0	-0.022	-0.009	2.841	-10.297	-7.494	3.043	-2.446	-3.401	-0.014
86	A	86	PRO	0	0.027	0.009	2.929	4.724	4.188	1.889	0.296	-1.649	-0.004
87	A	87	SER	0	0.094	0.029	6.023	2.217	2.254	-0.001	-0.005	-0.031	0.000
89	A	89	LEU	0	-0.021	-0.014	4.198	1.013	1.244	0.001	-0.036	-0.197	0.000
5	A	5	GLU	-1	-0.862	-0.949	6.581	-26.189	-26.189	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.006	0.006	6.500	3.126	3.126	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.008	-0.004	8.796	2.676	2.676	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.004	0.002	9.225	1.831	1.831	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.023	0.006	10.079	1.626	1.626	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.926	0.971	11.761	19.426	19.426	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.058	-0.048	14.321	2.225	2.225	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.017	0.013	12.981	0.560	0.560	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.001	0.012	15.358	0.482	0.482	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.044	-0.018	17.932	0.879	0.879	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.049	-0.041	18.852	0.576	0.576	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.031	-0.029	21.310	-0.238	-0.238	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.048	0.014	17.461	0.459	0.459	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.851	-0.911	22.344	-11.172	-11.172	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.078	-0.042	25.057	0.422	0.422	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.890	-0.932	24.384	-11.086	-11.086	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.031	-0.026	23.966	0.358	0.358	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.079	-0.041	26.363	0.538	0.538	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.007	0.009	27.939	0.282	0.282	0.000	0.000	0.000	0.000
25	A	25	HIS	-1	-0.832	-0.920	26.629	-9.725	-9.725	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.729	-0.823	27.147	-10.917	-10.917	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.041	0.001	17.053	-0.566	-0.566	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.146	-0.109	22.399	-0.548	-0.548	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.070	-0.040	23.812	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.061	0.053	17.974	-0.184	-0.184	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.899	0.952	18.960	12.753	12.753	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.754	0.859	19.997	10.300	10.300	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.066	0.042	18.128	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.043	-0.024	12.843	0.334	0.334	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.896	0.941	16.504	12.132	12.132	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.026	0.015	18.928	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.008	-0.012	15.680	-0.215	-0.215	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.874	0.949	13.683	16.627	16.627	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.937	-0.972	15.952	-11.316	-11.316	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.000	0.020	19.087	0.290	0.290	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.049	0.016	13.461	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.121	-0.075	16.794	0.090	0.090	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.889	0.938	18.238	11.746	11.746	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.809	-0.872	19.009	-10.775	-10.775	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.026	-0.001	15.555	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.048	0.011	13.363	0.186	0.186	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.875	-0.948	6.472	-26.340	-26.340	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.030	0.016	9.235	-0.349	-0.349	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.019	-0.022	6.656	-0.318	-0.318	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.012	-0.010	7.974	0.774	0.774	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.855	-0.934	9.390	-19.553	-19.553	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.006	-0.008	6.113	0.328	0.328	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.006	0.002	9.905	0.840	0.840	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.024	-0.020	12.541	0.938	0.938	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.058	-0.027	11.765	0.722	0.722	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.014	-0.026	10.393	0.164	0.164	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.025	-0.007	15.280	0.174	0.174	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.802	-0.890	18.119	-11.269	-11.269	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.014	0.018	17.773	-0.478	-0.478	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.076	-0.067	19.809	-0.698	-0.698	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.779	-0.854	22.129	-11.028	-11.028	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.100	-0.055	22.330	-0.400	-0.400	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.911	0.951	26.573	11.377	11.377	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.009	0.004	28.820	0.439	0.439	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.009	-0.014	28.244	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.072	-0.057	27.644	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.817	-0.893	25.000	-11.430	-11.430	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.767	-0.853	23.663	-11.165	-11.165	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.016	0.009	22.679	-0.843	-0.843	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.770	-0.886	21.162	-13.988	-13.988	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.012	0.039	19.729	-0.861	-0.861	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.013	-0.006	17.883	-1.047	-1.047	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.782	0.854	16.481	12.430	12.430	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.033	-0.027	15.753	-1.015	-1.015	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.011	0.001	13.702	-1.551	-1.551	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.046	-0.017	11.791	-1.869	-1.869	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.034	0.024	10.715	-2.314	-2.314	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.014	0.022	8.137	-3.707	-3.707	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.020	-0.011	7.526	-3.173	-3.173	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.914	-0.967	5.991	-29.170	-29.170	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.046	-0.035	6.715	-3.973	-3.973	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.878	-0.931	8.992	-17.509	-17.509	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.033	0.024	7.523	1.443	1.443	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.894	0.934	9.605	20.703	20.703	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.888	0.957	9.516	20.875	20.875	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.027	0.013	6.613	0.992	0.992	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.043	0.019	11.130	1.017	1.017	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.849	0.920	14.450	15.116	15.116	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.005	0.006	11.859	0.832	0.832	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.057	0.050	13.857	0.739	0.739	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.014	0.009	17.110	0.820	0.820	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.061	-0.039	18.194	0.663	0.663	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.014	0.003	18.147	0.577	0.577	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.015	-0.008	20.917	0.606	0.606	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.019	0.003	23.194	0.441	0.441	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.798	0.909	24.339	10.588	10.588	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.814	0.897	22.784	12.101	12.101	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.005	0.006	26.084	0.288	0.288	0.000	0.000	0.000	0.000
106	A	106	LYS	0	-0.071	-0.039	28.724	0.332	0.332	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.026	0.022	28.602	0.069	0.069	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.008	-0.034	27.026	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.004	0.027	20.104	0.311	0.311	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.883	0.920	24.384	9.835	9.835	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.003	-0.007	23.301	-0.291	-0.291	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.040	0.004	20.301	-0.294	-0.294	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.018	-0.023	15.510	0.073	0.073	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.045	0.013	15.519	0.400	0.400	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.800	-0.912	11.371	-16.400	-16.400	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.773	-0.870	14.597	-13.859	-13.859	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.832	0.933	17.216	11.517	11.517	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.010	0.010	16.049	0.283	0.283	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.032	0.015	14.360	0.309	0.309	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.002	0.005	17.557	0.758	0.758	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.764	-0.900	20.912	-10.321	-10.321	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.010	-0.003	19.332	0.364	0.364	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.821	-0.918	21.260	-10.991	-10.991	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.828	0.924	22.832	10.462	10.462	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.036	0.011	23.535	0.385	0.385	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.803	-0.882	24.449	-10.375	-10.375	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.003	0.016	26.475	0.152	0.152	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.001	0.000	29.207	0.342	0.342	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.028	-0.016	31.111	-0.193	-0.193	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.004	-0.003	33.592	0.053	0.053	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.016	-0.004	28.200	0.085	0.085	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.046	0.032	31.853	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.013	-0.009	32.703	0.092	0.092	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.014	0.006	34.021	0.112	0.112	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.844	0.929	26.851	10.159	10.159	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.006	0.012	33.457	0.088	0.088	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.007	-0.018	35.975	0.163	0.163	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.028	-0.015	35.174	0.163	0.163	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.001	0.003	33.827	0.137	0.137	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.010	-0.001	36.353	0.088	0.088	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.004	-0.008	40.002	0.158	0.158	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.025	-0.004	37.394	0.079	0.079	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.062	-0.036	35.528	-0.105	-0.105	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.047	-0.020	40.827	0.040	0.040	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.874	0.944	37.243	7.665	7.665	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.881	-0.944	43.501	-6.269	-6.269	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.024	0.011	44.522	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.040	0.000	45.005	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.039	0.017	47.661	0.166	0.166	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.041	0.020	50.504	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.043	0.000	53.197	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.033	-0.045	49.697	0.072	0.072	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.074	0.040	48.273	-0.091	-0.091	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.921	0.954	46.554	5.606	5.606	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.015	0.022	44.594	0.041	0.041	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.046	-0.013	44.172	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.018	-0.006	39.754	-0.169	-0.169	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.007	0.002	41.137	-0.128	-0.128	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.044	-0.028	42.582	0.044	0.044	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.061	0.034	34.542	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.000	-0.019	37.953	-0.237	-0.237	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.070	-0.056	38.893	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.862	-0.917	39.651	-6.933	-6.933	0.000	0.000	0.000	0.000
164	A	164	LYS	0	-0.029	-0.018	34.053	-0.210	-0.210	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.027	-0.005	33.149	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.008	-0.006	34.288	-0.159	-0.159	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.018	0.016	35.509	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.020	0.003	29.198	-0.187	-0.187	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.879	0.944	30.424	8.016	8.016	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.927	-0.975	31.509	-8.072	-8.072	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.014	-0.007	29.828	-0.314	-0.314	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.055	0.003	25.532	-0.325	-0.325	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.061	-0.048	23.399	0.029	0.029	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.034	0.019	21.747	-0.358	-0.358	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.828	-0.928	24.481	-9.009	-9.009	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.035	-0.046	22.784	0.257	0.257	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.014	0.015	23.586	0.155	0.155	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.896	0.955	25.371	9.249	9.249	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.128	-0.066	27.590	0.309	0.309	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.021	0.010	23.811	0.297	0.297	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.021	0.014	28.378	0.065	0.065	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.912	0.967	30.213	8.321	8.321	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.911	-0.963	32.905	-8.139	-8.139	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.853	0.939	27.407	10.021	10.021	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.054	0.002	33.283	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.855	0.917	35.607	7.131	7.131	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.012	-0.003	35.728	0.150	0.150	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.007	0.026	34.297	0.056	0.056	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.012	-0.001	38.501	0.064	0.064	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.843	-0.905	41.417	-6.702	-6.702	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.000	-0.001	40.819	0.125	0.125	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.014	0.010	41.367	0.122	0.122	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.026	-0.018	44.052	0.059	0.059	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.011	0.004	46.228	0.142	0.142	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.038	0.023	44.108	0.126	0.126	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.858	-0.929	47.479	-6.040	-6.040	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.866	0.943	49.831	5.631	5.631	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.942	-0.981	49.262	-5.974	-5.974	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.026	-0.018	48.980	0.064	0.064	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.863	0.926	52.255	5.590	5.590	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.017	0.003	55.372	0.095	0.095	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.064	-0.024	55.185	0.080	0.080	0.000	0.000	0.000	0.000
203	A	203	GLU	-2	-1.894	-1.936	57.564	-10.191	-10.191	0.000	0.000	0.000	0.000

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