FMO DATABASE

FMODB ID: 3Z33L

Calculation Name: 2LM3-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LM3

Chain ID: A

ChEMBL ID:

UniProt ID: Q0PF16

Base Structure: SolutionNMR

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2425040.192462
FMO2-HF: Nuclear repulsion	2343193.785411
FMO2-HF: Total energy	-81846.407051
FMO2-MP2: Total energy	-82082.500021

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:291:THR)

Summations of interaction energy for fragment #1(A:291: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.
11.599	16.233	4.421	-3.941	-5.113	-0.039

Interaction energy analysis for fragmet #1(A:291:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / 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	293	LEU	0	0.061	0.051	3.596	1.974	3.728	0.006	-0.673	-1.087	0.000
4	A	294	THR	0	-0.040	-0.027	2.008	-16.752	-14.588	4.410	-3.006	-3.568	-0.038
5	A	295	ASP	-1	-0.833	-0.922	3.581	-24.182	-23.466	0.005	-0.262	-0.458	-0.001
6	A	296	ALA	0	0.025	0.021	6.105	5.521	5.521	0.000	0.000	0.000	0.000
7	A	297	ARG	1	0.849	0.897	6.435	38.303	38.303	0.000	0.000	0.000	0.000
8	A	298	ARG	1	0.854	0.935	7.943	30.899	30.899	0.000	0.000	0.000	0.000
9	A	299	TYR	0	-0.043	-0.019	9.902	3.441	3.441	0.000	0.000	0.000	0.000
10	A	300	TRP	0	0.013	-0.001	10.432	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	301	VAL	0	-0.049	-0.015	13.784	0.981	0.981	0.000	0.000	0.000	0.000
12	A	302	ASP	-1	-0.776	-0.851	17.544	-14.253	-14.253	0.000	0.000	0.000	0.000
13	A	303	VAL	0	-0.049	-0.021	18.998	0.503	0.503	0.000	0.000	0.000	0.000
14	A	304	THR	0	0.063	0.048	21.537	0.195	0.195	0.000	0.000	0.000	0.000
15	A	305	LEU	0	-0.036	-0.023	24.329	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	306	ALA	0	0.002	-0.009	27.097	0.371	0.371	0.000	0.000	0.000	0.000
17	A	307	THR	0	-0.015	-0.010	30.345	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	308	ASN	0	-0.014	0.001	31.942	0.356	0.356	0.000	0.000	0.000	0.000
19	A	309	ASN	0	0.006	-0.004	35.193	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	310	ILE	0	-0.020	-0.012	35.221	0.231	0.231	0.000	0.000	0.000	0.000
21	A	311	SER	0	-0.023	-0.004	33.674	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	312	HIS	0	0.014	0.005	35.707	0.051	0.051	0.000	0.000	0.000	0.000
23	A	313	ALA	0	-0.029	-0.012	31.296	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	314	VAL	0	-0.012	-0.011	32.907	0.181	0.181	0.000	0.000	0.000	0.000
25	A	315	ILE	0	-0.016	-0.014	29.102	-0.331	-0.331	0.000	0.000	0.000	0.000
26	A	316	ALA	0	0.000	0.012	29.251	0.370	0.370	0.000	0.000	0.000	0.000
27	A	317	GLU	-1	-0.927	-0.977	31.282	-8.905	-8.905	0.000	0.000	0.000	0.000
28	A	318	ASP	-1	-0.826	-0.922	27.329	-11.433	-11.433	0.000	0.000	0.000	0.000
29	A	319	LYS	1	0.839	0.936	28.154	9.524	9.524	0.000	0.000	0.000	0.000
30	A	320	ARG	1	0.856	0.891	22.236	12.874	12.874	0.000	0.000	0.000	0.000
31	A	321	GLN	0	-0.024	-0.022	23.934	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	322	VAL	0	0.009	0.013	25.866	0.469	0.469	0.000	0.000	0.000	0.000
33	A	323	SER	0	-0.003	0.007	27.565	-0.236	-0.236	0.000	0.000	0.000	0.000
34	A	324	SER	0	0.027	0.009	30.190	0.198	0.198	0.000	0.000	0.000	0.000
35	A	325	ARG	1	0.938	0.958	32.818	8.601	8.601	0.000	0.000	0.000	0.000
36	A	326	ASN	0	0.046	0.019	36.584	0.115	0.115	0.000	0.000	0.000	0.000
37	A	327	PRO	0	0.020	0.013	38.613	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	328	GLN	0	-0.042	-0.039	41.306	0.149	0.149	0.000	0.000	0.000	0.000
39	A	329	ILE	0	-0.009	0.016	42.293	-0.125	-0.125	0.000	0.000	0.000	0.000
40	A	330	MET	0	0.029	0.032	41.640	0.076	0.076	0.000	0.000	0.000	0.000
41	A	331	TYR	0	-0.031	-0.031	44.180	0.124	0.124	0.000	0.000	0.000	0.000
42	A	332	GLN	0	0.022	0.018	44.948	0.018	0.018	0.000	0.000	0.000	0.000
43	A	333	ALA	0	-0.005	0.001	48.015	0.102	0.102	0.000	0.000	0.000	0.000
44	A	334	PRO	0	0.021	0.030	47.083	0.149	0.149	0.000	0.000	0.000	0.000
45	A	335	GLY	0	0.029	0.014	50.232	0.059	0.059	0.000	0.000	0.000	0.000
46	A	336	THR	0	-0.013	-0.018	47.846	0.026	0.026	0.000	0.000	0.000	0.000
47	A	337	LEU	0	-0.020	-0.023	46.790	-0.190	-0.190	0.000	0.000	0.000	0.000
48	A	338	PHE	0	0.099	0.030	41.969	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	339	THR	0	-0.127	-0.043	43.569	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	340	PHE	0	0.041	0.007	42.580	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	341	PRO	0	0.053	0.029	41.390	0.104	0.104	0.000	0.000	0.000	0.000
52	A	342	SER	0	0.024	0.004	43.399	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	343	LEU	0	-0.038	-0.016	44.041	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	344	THR	0	0.013	0.005	40.329	0.029	0.029	0.000	0.000	0.000	0.000
55	A	345	ASN	0	-0.003	0.001	40.306	-0.324	-0.324	0.000	0.000	0.000	0.000
56	A	346	PHE	0	-0.088	-0.039	34.510	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	347	ASN	0	0.066	0.039	33.994	-0.236	-0.236	0.000	0.000	0.000	0.000
58	A	348	TYR	0	-0.055	-0.049	34.784	0.240	0.240	0.000	0.000	0.000	0.000
59	A	349	CYS	0	-0.017	0.021	34.456	0.159	0.159	0.000	0.000	0.000	0.000
60	A	350	THR	0	-0.040	-0.029	30.778	0.185	0.185	0.000	0.000	0.000	0.000
61	A	351	GLY	0	0.063	0.037	29.221	-0.377	-0.377	0.000	0.000	0.000	0.000
62	A	352	VAL	0	-0.037	-0.028	26.871	0.355	0.355	0.000	0.000	0.000	0.000
63	A	353	LEU	0	0.021	0.006	26.400	-0.411	-0.411	0.000	0.000	0.000	0.000
64	A	354	GLY	0	0.010	0.009	24.528	0.141	0.141	0.000	0.000	0.000	0.000
65	A	355	SER	0	-0.057	-0.047	25.441	0.265	0.265	0.000	0.000	0.000	0.000
66	A	356	GLN	0	-0.017	-0.001	23.690	0.547	0.547	0.000	0.000	0.000	0.000
67	A	357	SER	0	-0.034	-0.009	24.820	-0.400	-0.400	0.000	0.000	0.000	0.000
68	A	358	ILE	0	-0.051	-0.022	19.523	-0.382	-0.382	0.000	0.000	0.000	0.000
69	A	359	THR	0	0.021	-0.010	23.498	0.121	0.121	0.000	0.000	0.000	0.000
70	A	360	SER	0	0.047	0.033	22.840	0.243	0.243	0.000	0.000	0.000	0.000
71	A	361	GLY	0	-0.010	-0.005	19.012	-0.300	-0.300	0.000	0.000	0.000	0.000
72	A	362	LYS	1	0.855	0.948	11.511	23.338	23.338	0.000	0.000	0.000	0.000
73	A	363	HIS	1	0.840	0.905	15.344	16.992	16.992	0.000	0.000	0.000	0.000
74	A	364	TYR	0	0.003	-0.026	9.863	-1.716	-1.716	0.000	0.000	0.000	0.000
75	A	365	TRP	0	0.050	0.028	13.516	1.049	1.049	0.000	0.000	0.000	0.000
76	A	366	GLU	-1	-0.767	-0.847	10.578	-29.038	-29.038	0.000	0.000	0.000	0.000
77	A	367	VAL	0	0.003	0.003	14.754	1.274	1.274	0.000	0.000	0.000	0.000
78	A	368	ASP	-1	-0.826	-0.884	17.051	-17.078	-17.078	0.000	0.000	0.000	0.000
79	A	369	VAL	0	0.009	-0.016	18.354	0.927	0.927	0.000	0.000	0.000	0.000
80	A	370	SER	0	0.030	-0.009	20.240	0.256	0.256	0.000	0.000	0.000	0.000
81	A	371	LYS	1	0.890	0.937	21.647	13.138	13.138	0.000	0.000	0.000	0.000
82	A	372	LYS	1	0.742	0.849	23.544	12.506	12.506	0.000	0.000	0.000	0.000
83	A	373	SER	0	-0.014	-0.043	24.653	-0.178	-0.178	0.000	0.000	0.000	0.000
84	A	374	ALA	0	-0.004	-0.023	26.151	0.014	0.014	0.000	0.000	0.000	0.000
85	A	375	TRP	0	0.054	0.011	18.447	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	376	ILE	0	-0.014	0.000	23.425	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	377	LEU	0	-0.017	-0.010	17.395	0.085	0.085	0.000	0.000	0.000	0.000
88	A	378	GLY	0	0.020	-0.006	18.743	-0.434	-0.434	0.000	0.000	0.000	0.000
89	A	379	VAL	0	-0.005	0.011	19.094	0.018	0.018	0.000	0.000	0.000	0.000
90	A	380	CYS	0	0.015	0.040	21.842	0.412	0.412	0.000	0.000	0.000	0.000
91	A	381	ALA	0	0.043	0.010	25.647	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	382	GLY	0	-0.026	-0.021	28.029	0.357	0.357	0.000	0.000	0.000	0.000
93	A	383	PHE	0	0.030	0.002	30.433	0.016	0.016	0.000	0.000	0.000	0.000
94	A	384	GLN	0	-0.011	-0.009	32.753	0.104	0.104	0.000	0.000	0.000	0.000
95	A	385	SER	0	-0.021	-0.009	32.196	0.275	0.275	0.000	0.000	0.000	0.000
96	A	386	ASP	-1	-0.844	-0.925	34.465	-9.004	-9.004	0.000	0.000	0.000	0.000
97	A	387	ALA	0	0.040	0.011	35.692	0.092	0.092	0.000	0.000	0.000	0.000
98	A	388	MET	0	-0.054	-0.015	38.029	0.226	0.226	0.000	0.000	0.000	0.000
99	A	389	TYR	0	-0.003	-0.010	35.227	0.087	0.087	0.000	0.000	0.000	0.000
100	A	390	ASN	0	0.049	0.028	36.376	-0.128	-0.128	0.000	0.000	0.000	0.000
101	A	391	ILE	0	-0.035	0.004	31.068	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	392	GLU	-1	-0.689	-0.839	30.445	-10.806	-10.806	0.000	0.000	0.000	0.000
103	A	393	GLN	0	-0.054	-0.031	33.676	0.077	0.077	0.000	0.000	0.000	0.000
104	A	394	ASN	0	-0.021	-0.013	35.831	0.159	0.159	0.000	0.000	0.000	0.000
105	A	395	GLU	-1	-0.796	-0.857	30.372	-10.628	-10.628	0.000	0.000	0.000	0.000
106	A	396	ASN	0	-0.032	-0.015	30.529	-0.528	-0.528	0.000	0.000	0.000	0.000
107	A	397	TYR	0	-0.042	-0.060	26.839	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	398	GLN	0	0.046	0.002	27.062	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	399	PRO	0	0.014	0.020	23.597	0.114	0.114	0.000	0.000	0.000	0.000
110	A	400	LYS	1	0.853	0.940	25.705	9.908	9.908	0.000	0.000	0.000	0.000
111	A	401	TYR	0	-0.058	-0.024	29.079	0.307	0.307	0.000	0.000	0.000	0.000
112	A	402	GLY	0	-0.009	0.009	27.072	0.171	0.171	0.000	0.000	0.000	0.000
113	A	403	TYR	0	-0.032	-0.038	25.360	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	404	TRP	0	0.004	0.000	20.095	0.005	0.005	0.000	0.000	0.000	0.000
115	A	405	VAL	0	-0.010	-0.004	20.567	-0.697	-0.697	0.000	0.000	0.000	0.000
116	A	406	ILE	0	0.018	0.007	16.315	0.122	0.122	0.000	0.000	0.000	0.000
117	A	407	GLY	0	0.012	-0.009	20.534	0.235	0.235	0.000	0.000	0.000	0.000
118	A	408	LEU	0	-0.032	0.012	22.030	-0.203	-0.203	0.000	0.000	0.000	0.000
119	A	409	GLN	0	-0.004	-0.007	23.865	0.522	0.522	0.000	0.000	0.000	0.000
120	A	410	GLU	-1	-0.821	-0.906	27.073	-10.274	-10.274	0.000	0.000	0.000	0.000
121	A	411	GLY	0	0.020	0.018	25.884	0.127	0.127	0.000	0.000	0.000	0.000
122	A	412	VAL	0	-0.030	-0.017	24.055	-0.511	-0.511	0.000	0.000	0.000	0.000
123	A	413	LYS	1	0.837	0.911	24.032	9.944	9.944	0.000	0.000	0.000	0.000
124	A	414	TYR	0	0.077	0.020	19.595	-0.185	-0.185	0.000	0.000	0.000	0.000
125	A	415	SER	0	-0.039	-0.035	22.098	0.506	0.506	0.000	0.000	0.000	0.000
126	A	416	VAL	0	-0.020	-0.005	19.174	-0.424	-0.424	0.000	0.000	0.000	0.000
127	A	417	PHE	0	-0.011	0.007	21.402	0.495	0.495	0.000	0.000	0.000	0.000
128	A	418	GLN	0	0.039	-0.006	20.553	0.062	0.062	0.000	0.000	0.000	0.000
129	A	419	ASP	-1	-0.790	-0.899	24.911	-10.609	-10.609	0.000	0.000	0.000	0.000
130	A	420	GLY	0	0.008	0.018	28.012	0.025	0.025	0.000	0.000	0.000	0.000
131	A	421	SER	0	-0.025	-0.025	31.241	0.089	0.089	0.000	0.000	0.000	0.000
132	A	422	SER	0	0.026	0.001	34.247	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	423	HIS	0	-0.023	-0.011	36.713	0.247	0.247	0.000	0.000	0.000	0.000
134	A	424	THR	0	-0.025	-0.015	35.496	0.178	0.178	0.000	0.000	0.000	0.000
135	A	425	PRO	0	0.017	0.020	35.580	-0.228	-0.228	0.000	0.000	0.000	0.000
136	A	426	PHE	0	-0.010	-0.010	35.405	-0.169	-0.169	0.000	0.000	0.000	0.000
137	A	427	ALA	0	0.010	0.012	34.063	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	428	PRO	0	-0.012	0.007	28.607	0.001	0.001	0.000	0.000	0.000	0.000
139	A	429	PHE	0	-0.028	-0.010	25.965	0.229	0.229	0.000	0.000	0.000	0.000
140	A	430	ILE	0	-0.016	-0.007	26.051	-0.503	-0.503	0.000	0.000	0.000	0.000
141	A	431	VAL	0	-0.005	0.004	22.124	0.239	0.239	0.000	0.000	0.000	0.000
142	A	432	PRO	0	0.012	0.000	22.690	-0.519	-0.519	0.000	0.000	0.000	0.000
143	A	433	LEU	0	-0.027	-0.006	16.978	-0.465	-0.465	0.000	0.000	0.000	0.000
144	A	434	SER	0	-0.005	-0.001	17.235	0.525	0.525	0.000	0.000	0.000	0.000
145	A	435	VAL	0	-0.040	-0.023	16.393	-1.141	-1.141	0.000	0.000	0.000	0.000
146	A	436	ILE	0	0.005	0.009	15.242	0.690	0.690	0.000	0.000	0.000	0.000
147	A	437	ILE	0	-0.003	0.003	14.678	0.575	0.575	0.000	0.000	0.000	0.000
148	A	438	CYS	0	0.004	0.006	15.998	-0.712	-0.712	0.000	0.000	0.000	0.000
149	A	439	PRO	0	-0.002	0.006	14.265	-0.616	-0.616	0.000	0.000	0.000	0.000
150	A	440	ASP	-1	-0.873	-0.930	15.919	-15.790	-15.790	0.000	0.000	0.000	0.000
151	A	441	ARG	1	0.847	0.901	13.810	20.021	20.021	0.000	0.000	0.000	0.000
152	A	442	VAL	0	-0.011	0.005	13.214	-1.501	-1.501	0.000	0.000	0.000	0.000
153	A	443	GLY	0	0.024	0.018	10.837	0.932	0.932	0.000	0.000	0.000	0.000
154	A	444	VAL	0	-0.037	-0.019	11.907	-0.168	-0.168	0.000	0.000	0.000	0.000
155	A	445	PHE	0	0.001	-0.010	10.877	-0.614	-0.614	0.000	0.000	0.000	0.000
156	A	446	VAL	0	0.015	0.004	13.023	0.905	0.905	0.000	0.000	0.000	0.000
157	A	447	ASP	-1	-0.871	-0.936	13.955	-20.315	-20.315	0.000	0.000	0.000	0.000
158	A	448	TYR	0	0.018	-0.014	15.995	0.531	0.531	0.000	0.000	0.000	0.000
159	A	449	GLU	-1	-0.795	-0.891	18.549	-13.645	-13.645	0.000	0.000	0.000	0.000
160	A	450	ALA	0	-0.048	-0.021	15.596	0.473	0.473	0.000	0.000	0.000	0.000
161	A	451	CYS	0	-0.042	-0.003	17.592	0.319	0.319	0.000	0.000	0.000	0.000
162	A	452	THR	0	-0.053	-0.024	14.089	-0.544	-0.544	0.000	0.000	0.000	0.000
163	A	453	VAL	0	0.038	0.012	15.538	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	454	SER	0	-0.042	-0.019	10.362	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	455	PHE	0	0.019	0.020	12.143	0.028	0.028	0.000	0.000	0.000	0.000
166	A	456	PHE	0	-0.007	-0.008	6.460	-1.507	-1.507	0.000	0.000	0.000	0.000
167	A	457	ASN	0	0.041	0.004	9.724	1.772	1.772	0.000	0.000	0.000	0.000
168	A	458	ILE	0	-0.027	-0.021	8.936	-2.654	-2.654	0.000	0.000	0.000	0.000
169	A	459	THR	0	0.026	0.026	10.366	-1.131	-1.131	0.000	0.000	0.000	0.000
170	A	460	ASN	0	-0.012	-0.004	11.032	0.404	0.404	0.000	0.000	0.000	0.000
171	A	461	HIS	0	0.005	-0.007	6.961	-3.519	-3.519	0.000	0.000	0.000	0.000
172	A	462	GLY	0	0.007	-0.001	5.424	-8.134	-8.134	0.000	0.000	0.000	0.000
173	A	463	PHE	0	-0.062	-0.027	5.287	-5.582	-5.582	0.000	0.000	0.000	0.000
174	A	464	LEU	0	-0.029	-0.013	6.980	2.595	2.595	0.000	0.000	0.000	0.000
175	A	465	ILE	0	-0.040	-0.014	8.853	1.615	1.615	0.000	0.000	0.000	0.000
176	A	466	TYR	0	0.046	0.010	12.644	1.466	1.466	0.000	0.000	0.000	0.000
177	A	467	LYS	1	0.945	0.974	9.535	24.129	24.129	0.000	0.000	0.000	0.000
178	A	468	PHE	0	0.012	0.022	13.786	0.789	0.789	0.000	0.000	0.000	0.000
179	A	469	SER	0	0.020	-0.010	15.428	-1.272	-1.272	0.000	0.000	0.000	0.000
180	A	470	GLN	0	-0.010	-0.006	17.470	0.394	0.394	0.000	0.000	0.000	0.000
181	A	471	CYS	0	-0.042	0.001	18.856	0.462	0.462	0.000	0.000	0.000	0.000
182	A	472	SER	0	0.038	0.014	21.806	0.326	0.326	0.000	0.000	0.000	0.000
183	A	473	PHE	0	-0.049	-0.023	19.303	0.219	0.219	0.000	0.000	0.000	0.000
184	A	474	SER	0	0.008	0.007	25.127	0.013	0.013	0.000	0.000	0.000	0.000
185	A	475	LYS	1	0.896	0.946	27.839	10.644	10.644	0.000	0.000	0.000	0.000
186	A	476	PRO	0	0.004	0.013	27.135	-0.457	-0.457	0.000	0.000	0.000	0.000
187	A	477	VAL	0	-0.036	-0.001	22.399	0.230	0.230	0.000	0.000	0.000	0.000
188	A	478	PHE	0	0.017	-0.001	24.066	-0.076	-0.076	0.000	0.000	0.000	0.000
189	A	479	PRO	0	0.023	0.009	20.539	-0.167	-0.167	0.000	0.000	0.000	0.000
190	A	480	TYR	0	-0.060	-0.051	21.972	0.606	0.606	0.000	0.000	0.000	0.000
191	A	481	LEU	0	0.010	-0.008	21.565	-0.752	-0.752	0.000	0.000	0.000	0.000
192	A	482	ASN	0	0.083	0.060	24.224	0.715	0.715	0.000	0.000	0.000	0.000
193	A	483	PRO	0	0.005	0.000	26.070	-0.389	-0.389	0.000	0.000	0.000	0.000
194	A	484	ARG	1	0.810	0.866	26.501	11.383	11.383	0.000	0.000	0.000	0.000
195	A	485	LYS	1	0.978	0.991	29.444	8.805	8.805	0.000	0.000	0.000	0.000
196	A	486	CYS	-1	-0.886	-0.823	28.499	-11.011	-11.011	0.000	0.000	0.000	0.000
197	A	487	THR	0	0.006	-0.018	30.300	0.072	0.072	0.000	0.000	0.000	0.000
198	A	488	VAL	0	0.005	0.013	26.315	0.125	0.125	0.000	0.000	0.000	0.000
199	A	489	PRO	0	0.013	-0.003	27.065	-0.211	-0.211	0.000	0.000	0.000	0.000
200	A	490	MET	0	-0.031	0.018	22.364	-0.223	-0.223	0.000	0.000	0.000	0.000
201	A	491	THR	0	-0.010	-0.010	21.961	0.699	0.699	0.000	0.000	0.000	0.000
202	A	492	LEU	0	0.003	0.006	19.064	-0.855	-0.855	0.000	0.000	0.000	0.000
203	A	493	CYS	0	-0.091	-0.034	15.967	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	494	SER	0	-0.010	-0.018	17.134	0.756	0.756	0.000	0.000	0.000	0.000
205	A	495	PRO	-1	-0.924	-0.939	14.066	-16.613	-16.613	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:291:THR)