FMO DATABASE

FMODB ID: 8GM4Y

Calculation Name: 1UTH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: thiocyanate ion

Ligand 3-letter code: SCN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UTH

Chain ID: A

ChEMBL ID:

UniProt ID: Q7WT50

Base Structure: X-ray

Registration Date: 2025-10-03

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2588830.135669
FMO2-HF: Nuclear repulsion	2501062.073657
FMO2-HF: Total energy	-87768.062012
FMO2-MP2: Total energy	-88021.574014

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:86:THR)

Summations of interaction energy for fragment #1(A:86: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.
-38.84	-33.366	1.966	-3.819	-3.621	-0.045

Interaction energy analysis for fragmet #1(A:86:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.921

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	88	ASN	0	-0.001	-0.022	3.859	-1.173	0.574	-0.014	-0.726	-1.007	0.000
4	A	89	SER	0	0.014	0.016	3.148	3.460	4.066	0.006	-0.198	-0.414	-0.001
5	A	90	PHE	0	0.010	-0.004	2.140	-35.661	-32.639	1.975	-2.880	-2.117	-0.044
6	A	91	ASP	-1	-0.795	-0.889	4.600	-25.623	-25.524	-0.001	-0.015	-0.083	0.000
7	A	92	PRO	0	-0.036	-0.033	7.149	-1.602	-1.602	0.000	0.000	0.000	0.000
8	A	93	PHE	0	0.000	0.010	9.833	0.834	0.834	0.000	0.000	0.000	0.000
9	A	94	ALA	0	0.023	0.011	8.242	1.489	1.489	0.000	0.000	0.000	0.000
10	A	95	SER	0	-0.078	-0.027	6.391	-2.996	-2.996	0.000	0.000	0.000	0.000
11	A	96	THR	0	0.041	0.010	6.501	3.776	3.776	0.000	0.000	0.000	0.000
12	A	97	ARG	1	0.751	0.867	6.284	34.870	34.870	0.000	0.000	0.000	0.000
13	A	98	THR	0	0.049	0.029	8.210	2.745	2.745	0.000	0.000	0.000	0.000
14	A	99	PHE	0	-0.062	-0.028	8.939	-2.237	-2.237	0.000	0.000	0.000	0.000
15	A	100	ASN	0	-0.007	-0.016	12.915	1.755	1.755	0.000	0.000	0.000	0.000
16	A	101	LEU	0	0.007	-0.010	15.788	-0.101	-0.101	0.000	0.000	0.000	0.000
17	A	102	ALA	0	0.025	0.015	19.030	0.672	0.672	0.000	0.000	0.000	0.000
18	A	103	MET	0	-0.012	-0.001	21.390	0.269	0.269	0.000	0.000	0.000	0.000
19	A	104	THR	0	0.039	0.012	25.460	0.125	0.125	0.000	0.000	0.000	0.000
20	A	105	ASP	-1	-0.792	-0.899	28.513	-9.650	-9.650	0.000	0.000	0.000	0.000
21	A	106	ILE	0	-0.035	-0.023	30.719	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	107	GLY	0	0.000	-0.001	27.852	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	108	GLU	-1	-0.761	-0.841	25.123	-12.140	-12.140	0.000	0.000	0.000	0.000
24	A	109	MET	0	-0.006	0.001	26.861	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	110	TYR	0	0.003	0.005	28.046	0.041	0.041	0.000	0.000	0.000	0.000
26	A	111	PHE	0	0.036	0.001	23.534	0.016	0.016	0.000	0.000	0.000	0.000
27	A	112	MET	0	0.042	0.024	20.074	-0.432	-0.432	0.000	0.000	0.000	0.000
28	A	113	PRO	0	-0.011	-0.001	23.391	-0.392	-0.392	0.000	0.000	0.000	0.000
29	A	114	PRO	0	0.058	0.027	24.693	-0.224	-0.224	0.000	0.000	0.000	0.000
30	A	115	LEU	0	0.016	0.008	17.943	-0.458	-0.458	0.000	0.000	0.000	0.000
31	A	116	MET	0	-0.005	-0.012	18.081	-0.899	-0.899	0.000	0.000	0.000	0.000
32	A	117	GLU	-1	-0.949	-0.958	20.807	-12.140	-12.140	0.000	0.000	0.000	0.000
33	A	118	ALA	0	0.001	-0.007	20.385	-0.242	-0.242	0.000	0.000	0.000	0.000
34	A	119	LEU	0	-0.021	-0.030	14.719	-0.767	-0.767	0.000	0.000	0.000	0.000
35	A	120	ALA	0	-0.002	0.005	16.911	-0.822	-0.822	0.000	0.000	0.000	0.000
36	A	121	GLN	0	-0.029	-0.006	19.353	0.004	0.004	0.000	0.000	0.000	0.000
37	A	122	ARG	1	0.771	0.841	15.828	15.612	15.612	0.000	0.000	0.000	0.000
38	A	123	ALA	0	-0.031	-0.024	11.968	-1.433	-1.433	0.000	0.000	0.000	0.000
39	A	124	PRO	0	0.002	0.012	13.591	-0.271	-0.271	0.000	0.000	0.000	0.000
40	A	125	HIS	0	-0.004	0.007	11.367	0.980	0.980	0.000	0.000	0.000	0.000
41	A	126	ILE	0	-0.064	-0.013	9.383	-1.170	-1.170	0.000	0.000	0.000	0.000
42	A	127	GLN	0	-0.007	-0.005	11.824	1.079	1.079	0.000	0.000	0.000	0.000
43	A	128	ILE	0	-0.008	-0.016	13.550	-0.971	-0.971	0.000	0.000	0.000	0.000
44	A	129	SER	0	-0.010	0.003	16.292	1.072	1.072	0.000	0.000	0.000	0.000
45	A	130	THR	0	-0.021	-0.033	18.571	-0.467	-0.467	0.000	0.000	0.000	0.000
46	A	131	LEU	0	0.021	0.021	20.615	0.364	0.364	0.000	0.000	0.000	0.000
47	A	132	ARG	1	0.803	0.857	23.992	11.316	11.316	0.000	0.000	0.000	0.000
48	A	133	PRO	0	0.007	-0.004	26.051	-0.108	-0.108	0.000	0.000	0.000	0.000
49	A	134	ASN	0	-0.055	-0.041	27.070	0.123	0.123	0.000	0.000	0.000	0.000
50	A	135	ALA	0	-0.012	0.003	26.619	0.348	0.348	0.000	0.000	0.000	0.000
51	A	136	GLY	0	0.012	0.016	24.727	-0.301	-0.301	0.000	0.000	0.000	0.000
52	A	137	ASN	0	-0.020	-0.022	24.350	0.710	0.710	0.000	0.000	0.000	0.000
53	A	138	LEU	0	0.048	0.031	22.111	-0.437	-0.437	0.000	0.000	0.000	0.000
54	A	139	LYS	1	0.867	0.916	22.208	10.494	10.494	0.000	0.000	0.000	0.000
55	A	140	GLU	-1	-0.862	-0.915	22.288	-12.469	-12.469	0.000	0.000	0.000	0.000
56	A	141	ASP	-1	-0.825	-0.915	19.504	-14.497	-14.497	0.000	0.000	0.000	0.000
57	A	142	MET	0	-0.071	-0.031	17.729	-0.754	-0.754	0.000	0.000	0.000	0.000
58	A	143	GLU	-1	-0.858	-0.915	17.296	-17.346	-17.346	0.000	0.000	0.000	0.000
59	A	144	SER	0	0.038	0.003	16.315	-1.427	-1.427	0.000	0.000	0.000	0.000
60	A	145	GLY	0	-0.056	-0.018	13.138	-1.082	-1.082	0.000	0.000	0.000	0.000
61	A	146	ALA	0	0.021	0.030	13.314	-1.088	-1.088	0.000	0.000	0.000	0.000
62	A	147	VAL	0	-0.022	-0.014	15.855	0.246	0.246	0.000	0.000	0.000	0.000
63	A	148	ASP	-1	-0.821	-0.894	11.966	-24.617	-24.617	0.000	0.000	0.000	0.000
64	A	149	LEU	0	-0.051	-0.036	15.118	0.106	0.106	0.000	0.000	0.000	0.000
65	A	150	ALA	0	0.032	0.025	18.157	0.385	0.385	0.000	0.000	0.000	0.000
66	A	151	LEU	0	-0.024	-0.004	21.427	0.034	0.034	0.000	0.000	0.000	0.000
67	A	152	GLY	0	-0.006	-0.009	24.641	0.364	0.364	0.000	0.000	0.000	0.000
68	A	153	LEU	0	-0.006	-0.007	28.402	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	154	LEU	0	-0.015	-0.009	25.656	0.004	0.004	0.000	0.000	0.000	0.000
70	A	155	PRO	0	0.061	0.041	29.302	-0.200	-0.200	0.000	0.000	0.000	0.000
71	A	156	GLU	-1	-0.809	-0.912	28.837	-10.499	-10.499	0.000	0.000	0.000	0.000
72	A	157	LEU	0	-0.023	-0.002	23.889	-0.176	-0.176	0.000	0.000	0.000	0.000
73	A	158	GLN	0	-0.042	-0.031	27.077	0.005	0.005	0.000	0.000	0.000	0.000
74	A	159	THR	0	0.034	0.000	26.636	-0.402	-0.402	0.000	0.000	0.000	0.000
75	A	160	GLY	0	0.017	0.015	23.491	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	161	PHE	0	-0.054	-0.029	21.245	-0.925	-0.925	0.000	0.000	0.000	0.000
77	A	162	PHE	0	-0.018	0.007	19.926	0.389	0.389	0.000	0.000	0.000	0.000
78	A	163	GLN	0	0.020	0.006	22.617	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	164	ARG	1	0.957	0.978	21.825	13.641	13.641	0.000	0.000	0.000	0.000
80	A	165	ARG	1	0.877	0.946	25.185	10.078	10.078	0.000	0.000	0.000	0.000
81	A	166	LEU	0	-0.010	0.004	23.549	-0.250	-0.250	0.000	0.000	0.000	0.000
82	A	167	PHE	0	0.080	0.036	27.648	0.272	0.272	0.000	0.000	0.000	0.000
83	A	168	ARG	1	0.902	0.935	31.303	8.300	8.300	0.000	0.000	0.000	0.000
84	A	169	HIS	0	-0.020	-0.003	33.330	0.120	0.120	0.000	0.000	0.000	0.000
85	A	170	ARG	1	0.893	0.916	36.147	7.786	7.786	0.000	0.000	0.000	0.000
86	A	171	TYR	0	0.019	0.006	39.357	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	172	VAL	0	-0.005	-0.003	41.337	0.116	0.116	0.000	0.000	0.000	0.000
88	A	173	CYS	0	-0.091	-0.050	43.981	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	174	MET	0	-0.025	0.000	40.981	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	175	PHE	0	0.052	0.012	46.005	0.068	0.068	0.000	0.000	0.000	0.000
91	A	176	ARG	1	0.870	0.934	47.810	5.907	5.907	0.000	0.000	0.000	0.000
92	A	177	LYS	1	0.869	0.917	48.272	6.519	6.519	0.000	0.000	0.000	0.000
93	A	178	ASP	-1	-0.869	-0.911	50.515	-6.019	-6.019	0.000	0.000	0.000	0.000
94	A	179	HIS	0	0.007	0.009	52.796	0.163	0.163	0.000	0.000	0.000	0.000
95	A	180	PRO	0	-0.003	0.009	54.823	0.050	0.050	0.000	0.000	0.000	0.000
96	A	181	SER	0	-0.027	-0.030	57.439	0.084	0.084	0.000	0.000	0.000	0.000
97	A	182	ALA	0	-0.006	0.003	53.232	0.038	0.038	0.000	0.000	0.000	0.000
98	A	183	LYS	1	0.900	0.943	54.741	5.614	5.614	0.000	0.000	0.000	0.000
99	A	184	SER	0	-0.022	-0.009	49.007	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	185	PRO	0	0.004	-0.001	51.360	0.035	0.035	0.000	0.000	0.000	0.000
101	A	186	MET	0	0.029	0.038	51.787	0.116	0.116	0.000	0.000	0.000	0.000
102	A	187	SER	0	0.010	0.000	53.572	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	188	LEU	0	0.057	0.010	53.536	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	189	LYS	1	0.965	0.982	55.870	5.105	5.105	0.000	0.000	0.000	0.000
105	A	190	GLN	0	0.022	0.008	55.747	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	191	PHE	0	0.042	0.007	49.023	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	192	SER	0	-0.030	-0.036	54.279	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	193	GLU	-1	-0.986	-0.963	56.456	-5.182	-5.182	0.000	0.000	0.000	0.000
109	A	194	LEU	0	0.013	0.002	54.287	0.049	0.049	0.000	0.000	0.000	0.000
110	A	195	GLU	-1	-0.802	-0.858	54.487	-5.621	-5.621	0.000	0.000	0.000	0.000
111	A	196	HIS	0	-0.013	-0.027	49.678	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	197	VAL	0	0.008	0.002	45.555	0.039	0.039	0.000	0.000	0.000	0.000
113	A	198	GLY	0	-0.035	-0.022	45.837	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	199	VAL	0	-0.027	-0.024	39.088	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	200	VAL	0	-0.011	-0.005	41.142	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	201	ALA	0	-0.018	-0.013	37.057	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	202	LEU	0	0.037	0.017	37.494	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	203	ASN	0	-0.005	0.008	34.533	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	204	THR	0	0.014	0.010	33.180	-0.504	-0.504	0.000	0.000	0.000	0.000
120	A	205	GLY	0	0.010	0.012	34.434	0.237	0.237	0.000	0.000	0.000	0.000
121	A	206	HIS	0	-0.041	-0.040	33.394	0.167	0.167	0.000	0.000	0.000	0.000
122	A	207	GLY	0	0.056	0.039	38.151	0.179	0.179	0.000	0.000	0.000	0.000
123	A	208	GLU	-1	-0.918	-0.961	40.153	-7.435	-7.435	0.000	0.000	0.000	0.000
124	A	209	VAL	0	-0.051	-0.028	41.602	0.216	0.216	0.000	0.000	0.000	0.000
125	A	210	ASP	-1	-0.851	-0.910	44.093	-6.516	-6.516	0.000	0.000	0.000	0.000
126	A	211	GLY	0	0.100	0.041	46.205	0.164	0.164	0.000	0.000	0.000	0.000
127	A	212	LEU	0	-0.063	-0.036	43.628	0.139	0.139	0.000	0.000	0.000	0.000
128	A	213	LEU	0	-0.040	-0.023	47.617	0.136	0.136	0.000	0.000	0.000	0.000
129	A	214	GLU	-1	-0.955	-0.966	50.180	-6.060	-6.060	0.000	0.000	0.000	0.000
130	A	215	ARG	1	0.946	0.968	45.711	6.921	6.921	0.000	0.000	0.000	0.000
131	A	216	ALA	0	-0.035	-0.001	51.809	0.085	0.085	0.000	0.000	0.000	0.000
132	A	217	GLY	0	0.011	0.008	53.619	0.100	0.100	0.000	0.000	0.000	0.000
133	A	218	ILE	0	-0.085	-0.043	51.797	0.104	0.104	0.000	0.000	0.000	0.000
134	A	219	LYS	1	0.963	0.982	53.678	5.315	5.315	0.000	0.000	0.000	0.000
135	A	220	ARG	1	0.911	0.955	47.869	6.501	6.501	0.000	0.000	0.000	0.000
136	A	221	ARG	1	0.858	0.922	54.410	5.484	5.484	0.000	0.000	0.000	0.000
137	A	222	MET	0	-0.010	0.001	48.481	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	223	ARG	1	0.831	0.908	52.154	5.757	5.757	0.000	0.000	0.000	0.000
139	A	224	LEU	0	0.032	0.007	46.758	0.016	0.016	0.000	0.000	0.000	0.000
140	A	225	VAL	0	-0.003	0.003	45.374	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	226	VAL	0	0.013	0.020	41.682	0.015	0.015	0.000	0.000	0.000	0.000
142	A	227	PRO	0	0.027	0.013	38.901	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	228	HIS	0	0.020	-0.004	34.876	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	229	PHE	0	0.035	-0.009	35.941	0.230	0.230	0.000	0.000	0.000	0.000
145	A	230	ILE	0	-0.013	0.003	34.764	0.137	0.137	0.000	0.000	0.000	0.000
146	A	231	ALA	0	0.028	0.015	37.125	0.039	0.039	0.000	0.000	0.000	0.000
147	A	232	ILE	0	-0.010	-0.006	40.386	0.186	0.186	0.000	0.000	0.000	0.000
148	A	233	GLY	0	0.038	0.025	40.652	0.159	0.159	0.000	0.000	0.000	0.000
149	A	234	PRO	0	0.041	0.006	40.888	0.182	0.182	0.000	0.000	0.000	0.000
150	A	235	ILE	0	0.011	0.017	44.047	0.189	0.189	0.000	0.000	0.000	0.000
151	A	236	LEU	0	-0.029	-0.006	44.164	0.170	0.170	0.000	0.000	0.000	0.000
152	A	237	HIS	0	-0.073	-0.042	45.621	0.190	0.190	0.000	0.000	0.000	0.000
153	A	238	SER	0	-0.007	-0.008	47.561	0.136	0.136	0.000	0.000	0.000	0.000
154	A	239	THR	0	-0.064	-0.042	49.845	0.149	0.149	0.000	0.000	0.000	0.000
155	A	240	ASP	-1	-0.795	-0.888	51.811	-5.831	-5.831	0.000	0.000	0.000	0.000
156	A	241	LEU	0	-0.028	-0.007	49.817	0.065	0.065	0.000	0.000	0.000	0.000
157	A	242	ILE	0	-0.034	-0.015	49.211	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	243	ALA	0	0.033	0.020	44.403	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	244	THR	0	-0.019	0.001	43.601	0.060	0.060	0.000	0.000	0.000	0.000
160	A	245	VAL	0	0.028	0.010	39.346	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	246	PRO	0	0.019	0.011	36.249	0.092	0.092	0.000	0.000	0.000	0.000
162	A	247	GLN	0	0.070	0.029	36.326	-0.276	-0.276	0.000	0.000	0.000	0.000
163	A	248	ARG	1	0.809	0.887	31.200	9.832	9.832	0.000	0.000	0.000	0.000
164	A	249	PHE	0	0.033	0.016	33.955	-0.192	-0.192	0.000	0.000	0.000	0.000
165	A	250	ALA	0	0.048	0.013	35.793	0.064	0.064	0.000	0.000	0.000	0.000
166	A	251	VAL	0	-0.024	-0.004	34.304	0.084	0.084	0.000	0.000	0.000	0.000
167	A	252	ARG	1	0.814	0.896	29.170	10.108	10.108	0.000	0.000	0.000	0.000
168	A	253	CYS	0	-0.019	-0.009	35.543	0.027	0.027	0.000	0.000	0.000	0.000
169	A	254	GLU	-1	-0.858	-0.918	39.030	-7.336	-7.336	0.000	0.000	0.000	0.000
170	A	255	VAL	0	0.029	0.011	39.925	0.155	0.155	0.000	0.000	0.000	0.000
171	A	256	PRO	0	-0.030	-0.014	37.365	0.147	0.147	0.000	0.000	0.000	0.000
172	A	257	PHE	0	0.031	0.021	38.570	0.043	0.043	0.000	0.000	0.000	0.000
173	A	258	GLY	0	0.016	0.033	43.323	0.197	0.197	0.000	0.000	0.000	0.000
174	A	259	LEU	0	-0.056	-0.038	42.868	0.179	0.179	0.000	0.000	0.000	0.000
175	A	260	THR	0	0.036	0.015	45.329	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	261	THR	0	-0.038	-0.037	42.383	0.016	0.016	0.000	0.000	0.000	0.000
177	A	262	SER	0	0.024	0.013	45.827	0.196	0.196	0.000	0.000	0.000	0.000
178	A	263	PRO	0	0.011	0.003	46.092	-0.141	-0.141	0.000	0.000	0.000	0.000
179	A	264	HIS	0	0.021	0.013	45.736	0.190	0.190	0.000	0.000	0.000	0.000
180	A	265	PRO	0	-0.001	0.013	47.763	0.019	0.019	0.000	0.000	0.000	0.000
181	A	266	ALA	0	-0.015	-0.003	48.842	0.122	0.122	0.000	0.000	0.000	0.000
182	A	267	LYS	1	0.920	0.950	48.330	6.087	6.087	0.000	0.000	0.000	0.000
183	A	268	LEU	0	0.015	0.020	43.838	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	269	PRO	0	0.006	-0.003	41.330	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	270	ASP	-1	-0.781	-0.849	38.212	-8.040	-8.040	0.000	0.000	0.000	0.000
186	A	271	ILE	0	-0.008	0.004	33.928	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	272	ALA	0	-0.028	-0.023	32.838	-0.113	-0.113	0.000	0.000	0.000	0.000
188	A	273	ILE	0	-0.026	-0.003	27.919	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	274	ASN	0	0.013	0.006	27.075	0.129	0.129	0.000	0.000	0.000	0.000
190	A	275	LEU	0	0.049	0.036	19.340	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	276	PHE	0	-0.007	-0.013	22.142	0.058	0.058	0.000	0.000	0.000	0.000
192	A	277	TRP	0	0.011	-0.010	17.082	-0.505	-0.505	0.000	0.000	0.000	0.000
193	A	278	HIS	0	0.059	0.042	17.051	0.381	0.381	0.000	0.000	0.000	0.000
194	A	279	ALA	0	-0.002	-0.011	17.231	-1.143	-1.143	0.000	0.000	0.000	0.000
195	A	280	LYS	1	0.777	0.880	14.330	18.064	18.064	0.000	0.000	0.000	0.000
196	A	281	TYR	0	-0.013	-0.016	11.191	-2.310	-2.310	0.000	0.000	0.000	0.000
197	A	282	ASN	0	0.015	0.012	13.613	-0.840	-0.840	0.000	0.000	0.000	0.000
198	A	283	ARG	1	0.967	0.961	12.773	18.559	18.559	0.000	0.000	0.000	0.000
199	A	284	ASP	-1	-0.777	-0.863	7.725	-38.783	-38.783	0.000	0.000	0.000	0.000
200	A	285	PRO	0	-0.016	-0.015	6.168	2.214	2.214	0.000	0.000	0.000	0.000
201	A	286	GLY	0	0.040	0.032	7.525	1.583	1.583	0.000	0.000	0.000	0.000
202	A	287	ASN	0	0.029	0.008	8.410	4.044	4.044	0.000	0.000	0.000	0.000
203	A	288	MET	0	-0.073	-0.022	10.802	2.816	2.816	0.000	0.000	0.000	0.000
204	A	289	TRP	0	0.037	0.026	10.669	1.289	1.289	0.000	0.000	0.000	0.000
205	A	290	LEU	0	0.059	0.027	12.477	1.885	1.885	0.000	0.000	0.000	0.000
206	A	291	ARG	1	0.791	0.890	14.321	21.494	21.494	0.000	0.000	0.000	0.000
207	A	292	GLN	0	-0.052	-0.026	14.037	0.889	0.889	0.000	0.000	0.000	0.000
208	A	293	LEU	0	0.065	0.035	15.976	1.045	1.045	0.000	0.000	0.000	0.000
209	A	294	PHE	0	0.012	-0.006	18.220	1.089	1.089	0.000	0.000	0.000	0.000
210	A	295	VAL	0	-0.086	-0.050	20.330	0.894	0.894	0.000	0.000	0.000	0.000
211	A	296	GLU	-1	-0.838	-0.883	20.009	-14.623	-14.623	0.000	0.000	0.000	0.000
212	A	297	LEU	0	-0.011	0.007	21.396	0.525	0.525	0.000	0.000	0.000	0.000
213	A	298	PHE	0	-0.008	-0.006	22.094	0.538	0.538	0.000	0.000	0.000	0.000
214	A	299	SER	0	-0.054	-0.023	25.410	0.341	0.341	0.000	0.000	0.000	0.000
215	A	300	GLU	-1	-0.802	-0.892	27.155	-9.937	-9.937	0.000	0.000	0.000	0.000
216	A	301	ALA	0	-0.096	-0.050	29.126	0.300	0.300	0.000	0.000	0.000	0.000
217	A	302	HIS	0	-0.025	-0.012	29.301	0.286	0.286	0.000	0.000	0.000	0.000
218	A	303	HIS	0	0.002	-0.001	30.673	0.042	0.042	0.000	0.000	0.000	0.000
219	A	304	HIS	-1	-0.980	-0.964	34.548	-8.152	-8.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:THR)