FMO DATABASE

FMODB ID: YR722

Calculation Name: 3C38-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C38

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KLK7

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2516698.954718
FMO2-HF: Nuclear repulsion	2432212.385936
FMO2-HF: Total energy	-84486.568782
FMO2-MP2: Total energy	-84736.637714

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:52:THR)

Summations of interaction energy for fragment #1(A:52:THR)

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.
-120.737	-113.191	3.858	-4.307	-7.096	-0.009

Interaction energy analysis for fragmet #1(A:52:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / 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	54	VAL	0	0.089	0.038	3.605	0.431	2.045	0.054	-0.676	-0.992	0.000
4	A	55	GLN	0	-0.025	-0.014	1.982	-13.675	-9.014	3.771	-3.205	-5.226	-0.007
5	A	56	THR	0	-0.004	-0.002	2.977	5.026	6.146	0.034	-0.416	-0.738	-0.002
6	A	57	SER	0	0.003	-0.010	5.375	6.427	6.578	-0.001	-0.010	-0.140	0.000
7	A	58	SER	0	0.004	-0.003	7.195	4.249	4.249	0.000	0.000	0.000	0.000
8	A	59	LEU	0	-0.010	0.015	7.449	2.573	2.573	0.000	0.000	0.000	0.000
9	A	60	ILE	0	0.029	0.006	9.069	3.041	3.041	0.000	0.000	0.000	0.000
10	A	61	GLN	0	-0.030	-0.014	11.243	1.692	1.692	0.000	0.000	0.000	0.000
11	A	62	SER	0	-0.022	-0.016	11.815	1.576	1.576	0.000	0.000	0.000	0.000
12	A	63	LEU	0	-0.026	-0.013	11.966	1.584	1.584	0.000	0.000	0.000	0.000
13	A	64	PHE	0	0.009	0.003	15.149	1.551	1.551	0.000	0.000	0.000	0.000
14	A	65	ASP	-1	-0.824	-0.918	16.175	-17.211	-17.211	0.000	0.000	0.000	0.000
15	A	66	PHE	0	-0.045	-0.015	17.665	1.104	1.104	0.000	0.000	0.000	0.000
16	A	67	ARG	1	0.936	0.978	19.433	13.484	13.484	0.000	0.000	0.000	0.000
17	A	68	LEU	0	0.041	0.016	21.234	0.810	0.810	0.000	0.000	0.000	0.000
18	A	69	ALA	0	-0.045	-0.022	22.108	0.737	0.737	0.000	0.000	0.000	0.000
19	A	70	ALA	0	0.018	0.012	23.597	0.609	0.609	0.000	0.000	0.000	0.000
20	A	71	LEU	0	0.027	0.016	25.541	0.543	0.543	0.000	0.000	0.000	0.000
21	A	72	ARG	1	0.934	0.981	24.063	12.618	12.618	0.000	0.000	0.000	0.000
22	A	73	ILE	0	-0.059	-0.026	26.050	0.455	0.455	0.000	0.000	0.000	0.000
23	A	74	HIS	0	0.011	-0.002	29.603	0.556	0.556	0.000	0.000	0.000	0.000
24	A	75	GLN	0	-0.026	0.000	31.293	0.147	0.147	0.000	0.000	0.000	0.000
25	A	76	ASP	-1	-0.784	-0.863	31.609	-9.556	-9.556	0.000	0.000	0.000	0.000
26	A	77	SER	0	-0.069	-0.019	33.865	0.371	0.371	0.000	0.000	0.000	0.000
27	A	78	THR	0	0.007	-0.019	35.295	0.343	0.343	0.000	0.000	0.000	0.000
28	A	79	ALA	0	-0.034	-0.024	37.003	0.269	0.269	0.000	0.000	0.000	0.000
29	A	80	LYS	1	0.929	0.963	36.752	8.737	8.737	0.000	0.000	0.000	0.000
30	A	81	ASN	0	0.046	0.045	40.434	0.369	0.369	0.000	0.000	0.000	0.000
31	A	82	ALA	0	0.064	0.013	42.158	0.072	0.072	0.000	0.000	0.000	0.000
32	A	83	SER	0	-0.046	-0.023	44.444	0.215	0.215	0.000	0.000	0.000	0.000
33	A	84	LEU	0	0.005	0.024	40.712	0.107	0.107	0.000	0.000	0.000	0.000
34	A	85	ILE	0	0.002	0.000	43.681	0.118	0.118	0.000	0.000	0.000	0.000
35	A	86	ASN	0	-0.009	-0.018	46.757	0.201	0.201	0.000	0.000	0.000	0.000
36	A	87	ALA	0	0.037	0.026	47.146	0.148	0.148	0.000	0.000	0.000	0.000
37	A	88	LEU	0	0.008	0.016	44.894	0.083	0.083	0.000	0.000	0.000	0.000
38	A	89	VAL	0	-0.030	-0.026	48.439	0.092	0.092	0.000	0.000	0.000	0.000
39	A	90	SER	0	-0.058	-0.031	51.411	0.166	0.166	0.000	0.000	0.000	0.000
40	A	91	ARG	1	0.842	0.917	49.537	6.480	6.480	0.000	0.000	0.000	0.000
41	A	92	ASP	-1	-0.822	-0.885	52.319	-6.062	-6.062	0.000	0.000	0.000	0.000
42	A	93	SER	0	0.010	-0.003	48.982	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	94	SER	0	0.041	0.012	48.143	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	95	ARG	1	0.809	0.911	49.333	6.148	6.148	0.000	0.000	0.000	0.000
45	A	96	LEU	0	-0.060	-0.036	44.650	-0.111	-0.111	0.000	0.000	0.000	0.000
46	A	97	ASP	-1	-0.829	-0.896	44.081	-7.158	-7.158	0.000	0.000	0.000	0.000
47	A	98	GLU	-1	-0.929	-0.962	43.791	-6.837	-6.837	0.000	0.000	0.000	0.000
48	A	99	PHE	0	-0.013	-0.005	40.673	-0.154	-0.154	0.000	0.000	0.000	0.000
49	A	100	PHE	0	0.006	-0.029	38.294	-0.204	-0.204	0.000	0.000	0.000	0.000
50	A	101	SER	0	0.048	0.034	39.237	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	102	SER	0	-0.004	-0.016	40.172	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	103	VAL	0	-0.105	-0.047	35.834	-0.132	-0.132	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.774	-0.844	35.181	-9.251	-9.251	0.000	0.000	0.000	0.000
54	A	105	GLU	-1	-0.962	-0.973	35.715	-7.860	-7.860	0.000	0.000	0.000	0.000
55	A	106	LEU	0	-0.029	-0.021	35.231	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	107	GLU	-1	-0.837	-0.900	30.200	-10.899	-10.899	0.000	0.000	0.000	0.000
57	A	108	LEU	0	-0.004	0.013	31.558	-0.336	-0.336	0.000	0.000	0.000	0.000
58	A	109	SER	0	-0.023	-0.003	27.267	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	110	ASN	0	-0.141	-0.101	26.385	-0.899	-0.899	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.073	0.048	28.619	0.072	0.072	0.000	0.000	0.000	0.000
61	A	112	PRO	0	-0.081	-0.056	29.515	-0.417	-0.417	0.000	0.000	0.000	0.000
62	A	113	ASP	-1	-0.806	-0.888	28.339	-11.094	-11.094	0.000	0.000	0.000	0.000
63	A	114	LEU	0	-0.031	-0.016	31.550	0.302	0.302	0.000	0.000	0.000	0.000
64	A	115	ARG	1	0.778	0.843	34.061	8.735	8.735	0.000	0.000	0.000	0.000
65	A	116	PHE	0	0.048	0.029	36.797	0.177	0.177	0.000	0.000	0.000	0.000
66	A	117	ILE	0	-0.017	-0.011	39.333	-0.152	-0.152	0.000	0.000	0.000	0.000
67	A	118	SER	0	-0.013	0.000	41.742	0.123	0.123	0.000	0.000	0.000	0.000
68	A	119	SER	0	0.007	-0.014	43.550	0.055	0.055	0.000	0.000	0.000	0.000
69	A	120	HIS	0	0.018	0.007	45.721	0.058	0.058	0.000	0.000	0.000	0.000
70	A	121	ASP	-1	-0.778	-0.845	45.015	-7.181	-7.181	0.000	0.000	0.000	0.000
71	A	122	ASN	0	-0.024	-0.001	46.093	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	123	ILE	0	0.015	0.006	42.655	-0.126	-0.126	0.000	0.000	0.000	0.000
73	A	124	LEU	0	-0.091	-0.044	45.707	0.173	0.173	0.000	0.000	0.000	0.000
74	A	125	TRP	0	0.001	-0.029	39.908	0.023	0.023	0.000	0.000	0.000	0.000
75	A	126	ASP	-1	-0.814	-0.911	40.861	-7.944	-7.944	0.000	0.000	0.000	0.000
76	A	127	ASP	-1	-0.787	-0.887	37.175	-8.490	-8.490	0.000	0.000	0.000	0.000
77	A	128	GLY	0	-0.002	0.014	40.858	0.050	0.050	0.000	0.000	0.000	0.000
78	A	129	ASN	0	-0.039	-0.037	35.995	0.080	0.080	0.000	0.000	0.000	0.000
79	A	130	ALA	0	-0.002	-0.011	37.038	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	131	SER	0	-0.014	-0.005	38.059	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	132	PHE	0	-0.004	0.011	33.454	0.038	0.038	0.000	0.000	0.000	0.000
82	A	133	TYR	0	0.005	0.003	30.781	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	134	GLY	0	0.088	0.053	35.795	-0.128	-0.128	0.000	0.000	0.000	0.000
84	A	135	ILE	0	-0.107	-0.048	34.299	0.062	0.062	0.000	0.000	0.000	0.000
85	A	136	ALA	0	0.003	0.006	38.719	0.168	0.168	0.000	0.000	0.000	0.000
86	A	137	GLN	0	0.008	-0.021	41.687	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	138	GLN	0	0.047	0.009	43.582	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	139	GLU	-1	-0.840	-0.912	39.276	-7.802	-7.802	0.000	0.000	0.000	0.000
89	A	140	LEU	0	0.035	0.026	38.119	-0.191	-0.191	0.000	0.000	0.000	0.000
90	A	141	ASN	0	-0.023	-0.023	40.399	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	142	LYS	1	0.797	0.883	39.944	7.642	7.642	0.000	0.000	0.000	0.000
92	A	143	LEU	0	-0.032	-0.020	34.965	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	144	ILE	0	-0.009	0.013	37.118	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	145	ARG	1	0.801	0.852	39.001	7.141	7.141	0.000	0.000	0.000	0.000
95	A	146	ARG	1	0.859	0.923	34.392	8.919	8.919	0.000	0.000	0.000	0.000
96	A	147	VAL	0	-0.001	0.013	32.624	-0.228	-0.228	0.000	0.000	0.000	0.000
97	A	148	ALA	0	0.022	0.020	34.729	0.169	0.169	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.034	-0.019	31.183	0.267	0.267	0.000	0.000	0.000	0.000
99	A	150	SER	0	0.014	0.003	34.386	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	151	GLY	0	-0.008	0.006	31.853	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	152	ASN	0	-0.004	-0.001	27.212	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	153	TRP	0	-0.024	-0.030	25.372	0.435	0.435	0.000	0.000	0.000	0.000
103	A	154	HIS	0	-0.044	-0.022	27.076	0.077	0.077	0.000	0.000	0.000	0.000
104	A	155	LEU	0	-0.012	0.007	23.845	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	156	VAL	0	-0.024	-0.011	27.378	0.358	0.358	0.000	0.000	0.000	0.000
106	A	157	GLN	0	0.047	0.022	29.342	-0.213	-0.213	0.000	0.000	0.000	0.000
107	A	158	THR	0	-0.014	-0.008	32.013	0.401	0.401	0.000	0.000	0.000	0.000
108	A	159	PRO	0	-0.028	-0.014	34.802	-0.199	-0.199	0.000	0.000	0.000	0.000
109	A	160	SER	0	0.009	0.000	35.994	0.033	0.033	0.000	0.000	0.000	0.000
110	A	161	GLU	-1	-0.932	-0.962	37.958	-7.938	-7.938	0.000	0.000	0.000	0.000
111	A	162	GLY	0	0.008	-0.008	36.811	0.070	0.070	0.000	0.000	0.000	0.000
112	A	163	LYS	1	0.792	0.900	28.234	10.914	10.914	0.000	0.000	0.000	0.000
113	A	164	SER	0	-0.010	-0.002	30.979	0.018	0.018	0.000	0.000	0.000	0.000
114	A	165	VAL	0	0.025	0.017	30.911	-0.424	-0.424	0.000	0.000	0.000	0.000
115	A	166	HIS	0	0.031	0.020	26.785	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	167	ILE	0	0.008	-0.003	28.123	-0.161	-0.161	0.000	0.000	0.000	0.000
117	A	168	LEU	0	0.022	0.027	22.715	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	169	MET	0	-0.014	-0.013	27.256	0.327	0.327	0.000	0.000	0.000	0.000
119	A	170	ARG	1	0.781	0.867	28.408	10.318	10.318	0.000	0.000	0.000	0.000
120	A	171	ARG	1	0.885	0.971	31.309	8.663	8.663	0.000	0.000	0.000	0.000
121	A	172	SER	0	-0.020	-0.042	34.231	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	173	SER	0	-0.014	-0.027	36.227	0.133	0.133	0.000	0.000	0.000	0.000
123	A	174	LEU	0	0.002	0.028	39.801	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	175	ILE	0	-0.043	-0.023	42.124	0.139	0.139	0.000	0.000	0.000	0.000
125	A	176	GLU	-1	-0.896	-0.946	44.908	-6.336	-6.336	0.000	0.000	0.000	0.000
126	A	177	ALA	0	-0.008	-0.013	47.731	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	178	GLY	0	0.011	-0.003	48.693	0.113	0.113	0.000	0.000	0.000	0.000
128	A	179	THR	0	-0.076	-0.033	47.037	0.080	0.080	0.000	0.000	0.000	0.000
129	A	180	GLY	0	0.069	0.057	49.316	0.105	0.105	0.000	0.000	0.000	0.000
130	A	181	GLN	0	-0.010	-0.026	46.361	-0.178	-0.178	0.000	0.000	0.000	0.000
131	A	182	VAL	0	-0.038	-0.024	44.052	0.001	0.001	0.000	0.000	0.000	0.000
132	A	183	VAL	0	0.038	0.030	46.417	0.127	0.127	0.000	0.000	0.000	0.000
133	A	184	GLY	0	-0.012	-0.021	44.841	0.108	0.108	0.000	0.000	0.000	0.000
134	A	185	TYR	0	-0.045	-0.019	39.337	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	186	LEU	0	0.043	0.033	36.548	0.074	0.074	0.000	0.000	0.000	0.000
136	A	187	TYR	0	-0.018	-0.026	35.646	-0.173	-0.173	0.000	0.000	0.000	0.000
137	A	188	VAL	0	0.007	-0.002	30.791	0.148	0.148	0.000	0.000	0.000	0.000
138	A	189	GLY	0	0.000	-0.007	30.704	-0.137	-0.137	0.000	0.000	0.000	0.000
139	A	190	ILE	0	-0.003	0.010	24.692	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	191	VAL	0	-0.044	-0.021	27.888	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	192	LEU	0	0.014	-0.011	22.614	-0.377	-0.377	0.000	0.000	0.000	0.000
142	A	193	ASN	0	-0.049	-0.032	24.733	-0.596	-0.596	0.000	0.000	0.000	0.000
143	A	194	ASP	-1	-0.796	-0.905	26.322	-10.818	-10.818	0.000	0.000	0.000	0.000
144	A	195	ASN	0	-0.010	0.011	24.504	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	196	PHE	0	0.023	-0.005	22.030	-0.669	-0.669	0.000	0.000	0.000	0.000
146	A	197	ALA	0	0.000	0.006	21.918	-0.614	-0.614	0.000	0.000	0.000	0.000
147	A	198	LEU	0	0.007	0.009	20.314	-0.456	-0.456	0.000	0.000	0.000	0.000
148	A	199	LEU	0	-0.017	-0.010	16.720	-0.896	-0.896	0.000	0.000	0.000	0.000
149	A	200	GLU	-1	-0.773	-0.856	17.061	-18.051	-18.051	0.000	0.000	0.000	0.000
150	A	201	ASN	0	-0.038	-0.003	17.347	-0.845	-0.845	0.000	0.000	0.000	0.000
151	A	202	ILE	0	0.041	0.024	13.255	-0.953	-0.953	0.000	0.000	0.000	0.000
152	A	203	ARG	1	0.775	0.863	13.015	17.139	17.139	0.000	0.000	0.000	0.000
153	A	204	SER	0	-0.001	-0.013	12.806	-1.231	-1.231	0.000	0.000	0.000	0.000
154	A	205	GLY	0	-0.022	-0.003	13.740	-0.661	-0.661	0.000	0.000	0.000	0.000
155	A	206	SER	0	-0.057	-0.057	8.722	-1.728	-1.728	0.000	0.000	0.000	0.000
156	A	207	ASN	0	-0.097	-0.048	8.559	-2.113	-2.113	0.000	0.000	0.000	0.000
157	A	208	SER	0	0.019	0.017	9.323	-1.578	-1.578	0.000	0.000	0.000	0.000
158	A	209	GLU	-1	-0.800	-0.865	10.236	-19.709	-19.709	0.000	0.000	0.000	0.000
159	A	210	ASN	0	-0.043	-0.041	12.610	2.532	2.532	0.000	0.000	0.000	0.000
160	A	211	LEU	0	-0.010	0.010	11.171	-1.955	-1.955	0.000	0.000	0.000	0.000
161	A	212	VAL	0	-0.020	-0.014	14.745	1.490	1.490	0.000	0.000	0.000	0.000
162	A	213	LEU	0	-0.001	0.026	16.896	-0.855	-0.855	0.000	0.000	0.000	0.000
163	A	214	ALA	0	0.020	-0.001	18.974	0.936	0.936	0.000	0.000	0.000	0.000
164	A	215	VAL	0	-0.004	-0.001	20.963	-0.356	-0.356	0.000	0.000	0.000	0.000
165	A	216	ASP	-1	-0.882	-0.945	22.463	-12.108	-12.108	0.000	0.000	0.000	0.000
166	A	217	THR	0	0.001	0.000	21.925	-0.593	-0.593	0.000	0.000	0.000	0.000
167	A	218	THR	0	-0.026	-0.011	24.100	0.235	0.235	0.000	0.000	0.000	0.000
168	A	219	PRO	0	-0.022	-0.015	22.678	-0.340	-0.340	0.000	0.000	0.000	0.000
169	A	220	LEU	0	-0.062	-0.020	22.881	0.669	0.669	0.000	0.000	0.000	0.000
170	A	221	VAL	0	0.032	0.017	21.197	0.501	0.501	0.000	0.000	0.000	0.000
171	A	222	SER	0	0.029	0.001	19.804	-1.001	-1.001	0.000	0.000	0.000	0.000
172	A	223	THR	0	0.061	0.026	17.160	0.150	0.150	0.000	0.000	0.000	0.000
173	A	224	LEU	0	-0.080	-0.019	17.797	0.038	0.038	0.000	0.000	0.000	0.000
174	A	225	LYS	1	0.837	0.898	18.584	16.279	16.279	0.000	0.000	0.000	0.000
175	A	226	GLY	0	-0.036	-0.005	23.175	0.619	0.619	0.000	0.000	0.000	0.000
176	A	227	ASN	0	-0.047	-0.030	22.852	0.339	0.339	0.000	0.000	0.000	0.000
177	A	228	GLU	-1	-0.739	-0.853	18.717	-14.963	-14.963	0.000	0.000	0.000	0.000
178	A	229	PRO	0	-0.030	-0.016	19.116	0.496	0.496	0.000	0.000	0.000	0.000
179	A	230	TYR	0	-0.035	-0.020	15.315	0.484	0.484	0.000	0.000	0.000	0.000
180	A	231	SER	0	0.027	0.008	20.454	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	232	LEU	0	0.053	0.008	20.875	-0.533	-0.533	0.000	0.000	0.000	0.000
182	A	233	ASP	-1	-0.885	-0.926	21.577	-12.690	-12.690	0.000	0.000	0.000	0.000
183	A	234	TYR	0	-0.006	-0.021	15.288	0.186	0.186	0.000	0.000	0.000	0.000
184	A	235	VAL	0	0.011	0.004	16.011	-0.561	-0.561	0.000	0.000	0.000	0.000
185	A	236	VAL	0	-0.011	0.008	17.650	-0.705	-0.705	0.000	0.000	0.000	0.000
186	A	237	HIS	1	0.774	0.886	20.027	13.159	13.159	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.022	-0.003	15.741	-0.132	-0.132	0.000	0.000	0.000	0.000
188	A	239	ALA	0	-0.007	-0.007	15.695	0.277	0.277	0.000	0.000	0.000	0.000
189	A	240	LYS	1	0.871	0.919	8.703	28.701	28.701	0.000	0.000	0.000	0.000
190	A	241	ASP	-1	-0.806	-0.867	7.062	-36.648	-36.648	0.000	0.000	0.000	0.000
191	A	242	ALA	0	0.053	0.048	9.549	0.232	0.232	0.000	0.000	0.000	0.000
192	A	243	MET	0	-0.040	-0.039	5.167	-0.319	-0.319	0.000	0.000	0.000	0.000
193	A	244	ARG	1	0.777	0.873	10.116	17.770	17.770	0.000	0.000	0.000	0.000
194	A	245	ASP	-1	-0.833	-0.891	13.423	-16.010	-16.010	0.000	0.000	0.000	0.000
195	A	246	SER	0	-0.017	-0.010	13.209	-1.295	-1.295	0.000	0.000	0.000	0.000
196	A	247	PHE	0	0.015	-0.004	13.890	0.183	0.183	0.000	0.000	0.000	0.000
197	A	248	ILE	0	0.009	0.034	7.806	0.467	0.467	0.000	0.000	0.000	0.000
198	A	249	VAL	0	0.026	0.015	10.945	-0.698	-0.698	0.000	0.000	0.000	0.000
199	A	250	GLY	0	-0.005	0.006	8.696	-0.776	-0.776	0.000	0.000	0.000	0.000
200	A	251	GLN	0	-0.018	-0.038	9.537	2.193	2.193	0.000	0.000	0.000	0.000
201	A	252	THR	0	0.026	0.019	10.478	-2.727	-2.727	0.000	0.000	0.000	0.000
202	A	253	PHE	0	-0.038	-0.005	12.341	1.165	1.165	0.000	0.000	0.000	0.000
203	A	254	LEU	0	0.008	0.016	14.771	-0.629	-0.629	0.000	0.000	0.000	0.000
204	A	255	GLU	-1	-0.913	-0.953	15.676	-16.527	-16.527	0.000	0.000	0.000	0.000
205	A	256	VAL	0	0.004	-0.012	18.099	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.850	-0.917	21.446	-12.081	-12.081	0.000	0.000	0.000	0.000
207	A	258	SER	0	-0.037	-0.013	19.036	0.218	0.218	0.000	0.000	0.000	0.000
208	A	259	VAL	0	-0.011	0.004	20.101	0.152	0.152	0.000	0.000	0.000	0.000
209	A	260	PRO	0	0.002	0.001	18.219	-0.159	-0.159	0.000	0.000	0.000	0.000
210	A	261	THR	0	-0.039	-0.027	19.215	0.991	0.991	0.000	0.000	0.000	0.000
211	A	262	TYR	0	-0.022	-0.037	19.524	-0.582	-0.582	0.000	0.000	0.000	0.000
212	A	263	LEU	0	-0.021	-0.009	19.858	0.059	0.059	0.000	0.000	0.000	0.000
213	A	264	CYS	0	-0.008	0.024	16.320	-1.330	-1.330	0.000	0.000	0.000	0.000
214	A	265	VAL	0	0.043	0.012	12.911	0.704	0.704	0.000	0.000	0.000	0.000
215	A	266	TYR	0	0.026	0.006	13.292	-1.888	-1.888	0.000	0.000	0.000	0.000
216	A	267	SER	0	-0.004	-0.014	8.225	1.363	1.363	0.000	0.000	0.000	0.000
217	A	268	ILE	0	-0.010	-0.008	10.916	-0.495	-0.495	0.000	0.000	0.000	0.000
218	A	269	GLN	0	-0.017	-0.013	7.471	-1.687	-1.687	0.000	0.000	0.000	0.000
219	A	270	THR	0	-0.047	-0.042	10.200	0.339	0.339	0.000	0.000	0.000	0.000
220	A	271	ASN	-1	-0.944	-0.961	10.453	-26.607	-26.607	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:THR)