FMO DATABASE

FMODB ID: 3MKLL

Calculation Name: 2G3B-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2G3B

Chain ID: B

ChEMBL ID:

UniProt ID: Q0S8G3

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1898994.071284
FMO2-HF: Nuclear repulsion	1827722.712799
FMO2-HF: Total energy	-71271.358485
FMO2-MP2: Total energy	-71481.524972

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-16.187	-11.036	0.43	-2.221	-3.362	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.915

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	ARG	1	0.952	0.978	2.638	45.987	48.124	0.182	-0.973	-1.346	-0.001
4	A	5	ARG	1	0.907	0.956	2.958	46.853	49.269	0.248	-1.122	-1.543	0.005
5	A	6	ASP	-1	-0.831	-0.916	4.567	-46.671	-46.305	0.000	-0.060	-0.307	0.000
42	A	43	HIS	0	-0.057	-0.028	4.129	-7.163	-6.931	0.000	-0.066	-0.166	0.000
6	A	7	ALA	0	-0.029	-0.005	6.656	5.769	5.769	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.015	0.003	6.360	3.555	3.555	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.009	0.017	7.253	2.925	2.925	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.894	0.962	10.370	22.002	22.002	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.032	0.022	12.151	1.989	1.989	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.006	-0.028	12.371	1.952	1.952	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.008	0.008	14.407	1.454	1.454	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.063	-0.037	16.374	1.259	1.259	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.027	-0.025	17.623	1.023	1.023	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.014	-0.012	16.986	0.879	0.879	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.002	0.001	20.327	0.786	0.786	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.034	-0.005	22.224	0.498	0.498	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.859	0.938	21.652	14.488	14.488	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.042	0.051	24.361	0.489	0.489	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.010	-0.033	20.108	-0.482	-0.482	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.898	0.948	23.567	10.174	10.174	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.000	0.002	26.310	0.236	0.236	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.003	0.041	19.272	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.888	0.919	19.891	13.799	13.799	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.024	-0.007	15.107	-0.250	-0.250	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.010	-0.019	16.440	-1.195	-1.195	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.778	-0.876	18.282	-13.869	-13.869	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.011	-0.008	13.791	-0.219	-0.219	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.050	-0.031	13.585	-0.986	-0.986	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.921	-0.952	14.498	-15.191	-15.191	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.042	-0.020	16.191	-0.264	-0.264	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.020	-0.013	11.036	-0.739	-0.739	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.007	0.019	11.529	-1.635	-1.635	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.079	-0.041	8.653	-1.096	-1.096	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.050	0.021	12.077	0.962	0.962	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.069	0.014	12.762	-1.199	-1.199	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.013	0.004	13.837	-0.527	-0.527	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.020	0.011	7.467	-0.815	-0.815	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.037	0.038	8.971	-2.600	-2.600	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.037	0.002	10.557	-0.686	-0.686	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.039	-0.010	6.235	-0.847	-0.847	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.014	-0.020	7.514	-1.785	-1.785	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.917	0.985	11.145	18.286	18.286	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.856	-0.947	14.162	-15.462	-15.462	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.775	0.851	15.660	12.853	12.853	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.025	0.019	17.500	-0.235	-0.235	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.039	0.024	14.534	-0.380	-0.380	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.035	-0.021	11.984	-1.429	-1.429	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.017	0.007	13.409	-0.829	-0.829	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.836	-0.923	14.802	-17.855	-17.855	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.065	-0.024	9.647	-0.830	-0.830	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.007	-0.004	11.349	-1.239	-1.239	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.002	0.008	13.172	0.006	0.006	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.035	-0.034	12.225	1.082	1.082	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.067	0.031	8.762	1.287	1.287	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.010	-0.007	11.769	0.413	0.413	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.018	0.011	15.284	2.036	2.036	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.920	-0.963	11.445	-23.262	-23.262	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.727	0.848	12.759	21.471	21.471	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.032	0.022	15.297	0.838	0.838	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.903	0.951	16.474	17.255	17.255	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.010	0.033	15.851	0.630	0.630	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.004	-0.013	17.105	0.531	0.531	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.841	0.921	20.922	14.689	14.689	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.043	-0.029	19.971	0.327	0.327	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.810	-0.880	21.017	-14.348	-14.348	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.024	-0.012	23.106	0.539	0.539	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.967	-0.986	22.415	-13.293	-13.293	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.001	0.000	26.042	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.092	-0.050	28.869	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.015	-0.012	30.646	0.291	0.291	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.784	-0.867	29.265	-10.430	-10.430	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.035	-0.031	32.741	0.097	0.097	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.031	0.007	33.578	-0.318	-0.318	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.868	0.901	34.014	7.887	7.887	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.839	-0.878	31.654	-9.421	-9.421	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.749	0.833	28.190	10.351	10.351	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.008	-0.004	29.300	-0.363	-0.363	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.016	-0.030	30.924	-0.079	-0.079	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.814	0.906	25.881	11.381	11.381	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.019	-0.002	25.865	-0.507	-0.507	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.003	-0.002	26.798	-0.230	-0.230	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.004	-0.004	29.029	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.028	0.030	24.806	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.852	-0.925	22.090	-14.296	-14.296	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.007	0.017	24.544	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.006	-0.006	24.040	0.524	0.524	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.825	-0.879	26.364	-10.703	-10.703	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.748	0.830	20.996	13.845	13.845	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.045	0.017	22.481	-0.366	-0.366	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.809	-0.892	15.983	-20.045	-20.045	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.004	0.016	19.034	-0.743	-0.743	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.022	0.017	21.478	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.913	-0.966	18.897	-16.536	-16.536	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.052	-0.024	16.756	-1.445	-1.445	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.021	-0.011	19.467	-0.237	-0.237	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.014	-0.002	22.793	0.333	0.333	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.011	-0.006	18.820	0.241	0.241	0.000	0.000	0.000	0.000
100	A	101	TRP	0	0.016	0.004	18.218	-0.334	-0.334	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.014	0.012	21.754	0.611	0.611	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.838	-0.909	23.061	-11.840	-11.840	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.022	-0.014	17.809	0.128	0.128	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.799	0.860	22.457	11.972	11.972	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.002	0.003	25.615	0.400	0.400	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.052	-0.037	23.407	0.137	0.137	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.045	0.024	24.222	0.257	0.257	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.002	0.010	25.912	0.335	0.335	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.029	-0.023	26.106	0.456	0.456	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.808	-0.880	23.531	-12.871	-12.871	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.861	-0.929	24.925	-10.606	-10.606	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.016	-0.014	22.206	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.005	-0.003	18.998	-0.530	-0.530	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.792	0.875	22.013	10.502	10.502	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.812	-0.879	21.639	-13.991	-13.991	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.002	0.010	18.205	0.040	0.040	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.035	0.040	20.116	-0.144	-0.144	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.002	0.019	22.279	0.282	0.282	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.816	0.889	17.676	16.047	16.047	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.030	-0.032	18.089	0.230	0.230	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.014	-0.003	21.003	0.232	0.232	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.002	0.001	24.547	0.347	0.347	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.037	-0.026	21.467	0.282	0.282	0.000	0.000	0.000	0.000
124	A	125	TRP	0	-0.082	-0.037	23.354	-0.166	-0.166	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.019	-0.004	24.654	0.312	0.312	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.017	-0.015	26.047	0.495	0.495	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.800	-0.860	25.541	-11.256	-11.256	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.003	-0.001	27.606	0.329	0.329	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.014	0.000	30.783	0.363	0.363	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.803	-0.883	30.062	-9.794	-9.794	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.003	0.006	31.329	0.300	0.300	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.009	0.003	33.043	0.305	0.305	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.007	-0.004	35.189	0.284	0.284	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.054	-0.044	33.393	0.501	0.501	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.050	0.025	36.850	0.230	0.230	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.056	-0.036	39.034	0.200	0.200	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.013	0.005	40.018	0.265	0.265	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.022	-0.018	40.384	0.239	0.239	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.066	-0.037	42.845	0.222	0.222	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.924	-0.952	38.446	-8.170	-8.170	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.041	0.017	37.765	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.042	0.029	41.984	0.131	0.131	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.855	0.901	43.322	6.859	6.859	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.062	-0.021	44.989	0.047	0.047	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.000	0.019	40.454	0.025	0.025	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.837	-0.922	39.662	-8.057	-8.057	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.030	0.020	36.346	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.050	0.032	30.791	-0.242	-0.242	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.006	-0.011	34.670	-0.226	-0.226	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.007	0.011	36.691	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.024	0.012	31.600	-0.098	-0.098	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.020	-0.006	31.828	-0.290	-0.290	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.059	-0.036	32.998	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.013	0.001	33.326	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	156	THR	0	0.001	-0.004	28.318	-0.112	-0.112	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.017	0.006	30.235	-0.183	-0.183	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.027	-0.005	32.192	0.033	0.033	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.024	0.022	28.000	0.023	0.023	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.807	-0.869	27.108	-11.696	-11.696	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.022	-0.009	29.703	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.037	-0.018	32.985	0.208	0.208	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.024	0.009	26.797	0.031	0.031	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.055	0.024	30.021	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.892	0.939	30.966	8.429	8.429	0.000	0.000	0.000	0.000
165	A	166	TRP	0	-0.009	-0.010	26.071	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.060	-0.022	26.315	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.089	-0.054	30.030	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.870	0.939	30.661	10.437	10.437	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.916	-0.939	34.870	-8.100	-8.100	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.042	-0.014	34.937	0.246	0.246	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.003	-0.020	35.207	-0.255	-0.255	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.014	-0.030	30.422	-0.060	-0.060	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.855	-0.922	33.156	-8.951	-8.951	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.885	-0.943	36.009	-7.895	-7.895	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.034	-0.018	33.154	0.054	0.054	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.878	0.931	28.924	10.351	10.351	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.004	0.009	34.245	0.085	0.085	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.025	-0.001	37.439	0.156	0.156	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.020	-0.002	31.535	0.068	0.068	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.004	0.000	35.174	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.032	0.024	37.448	0.132	0.132	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.026	-0.022	37.089	0.142	0.142	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.023	-0.020	33.412	0.029	0.029	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.844	-0.905	37.838	-7.697	-7.697	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.033	-0.012	41.388	0.135	0.135	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.042	-0.023	37.822	0.088	0.088	0.000	0.000	0.000	0.000
187	A	188	MET	0	-0.095	-0.044	36.834	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	189	SER	-1	-0.970	-0.959	42.279	-6.733	-6.733	0.000	0.000	0.000	0.000

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