FMO DATABASE

FMODB ID: 7KLVK

Calculation Name: 5O5L-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3'-o-(n-methylanthraniloyl)-guanosine-5'-triphosphate | sulfate ion | manganese (ii) ion

Ligand 3-letter code: ONM | SO4 | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5O5L

Chain ID: A

ChEMBL ID:

UniProt ID: X8CHM4

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2511711.854954
FMO2-HF: Nuclear repulsion	2424217.980761
FMO2-HF: Total energy	-87493.874193
FMO2-MP2: Total energy	-87746.018744

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:205:THR)

Summations of interaction energy for fragment #1(A:205: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.
-57.09	-50.929	4.382	-4.504	-6.038	-0.048

Interaction energy analysis for fragmet #1(A:205:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.909

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	207	ARG	1	0.928	0.970	3.294	43.627	45.767	-0.005	-0.941	-1.194	-0.004
4	A	208	ALA	0	-0.014	-0.002	3.367	6.395	7.228	0.020	-0.306	-0.547	0.000
5	A	209	GLU	-1	-0.814	-0.918	2.387	-75.846	-72.754	4.368	-3.249	-4.210	-0.044
6	A	210	ALA	0	0.053	0.023	5.018	5.208	5.304	-0.001	-0.008	-0.087	0.000
7	A	211	VAL	0	-0.043	-0.018	7.955	3.364	3.364	0.000	0.000	0.000	0.000
8	A	212	MET	0	-0.025	-0.009	7.253	3.381	3.381	0.000	0.000	0.000	0.000
9	A	213	GLU	-1	-0.889	-0.945	8.968	-23.147	-23.147	0.000	0.000	0.000	0.000
10	A	214	ALA	0	0.026	0.022	11.202	2.002	2.002	0.000	0.000	0.000	0.000
11	A	215	GLU	-1	-0.929	-0.986	12.638	-16.132	-16.132	0.000	0.000	0.000	0.000
12	A	216	TYR	0	-0.063	-0.020	13.176	1.439	1.439	0.000	0.000	0.000	0.000
13	A	217	GLU	-1	-0.907	-0.965	14.854	-18.085	-18.085	0.000	0.000	0.000	0.000
14	A	218	ARG	1	0.848	0.931	16.954	16.292	16.292	0.000	0.000	0.000	0.000
15	A	219	SER	0	0.002	-0.005	17.564	1.175	1.175	0.000	0.000	0.000	0.000
16	A	220	GLU	-1	-0.801	-0.881	18.814	-13.374	-13.374	0.000	0.000	0.000	0.000
17	A	221	ALA	0	0.003	0.003	20.596	0.765	0.765	0.000	0.000	0.000	0.000
18	A	222	LEU	0	-0.021	-0.008	22.483	0.693	0.693	0.000	0.000	0.000	0.000
19	A	223	LEU	0	-0.045	-0.025	22.371	0.673	0.673	0.000	0.000	0.000	0.000
20	A	224	ALA	0	-0.009	-0.014	24.673	0.509	0.509	0.000	0.000	0.000	0.000
21	A	225	ASN	0	-0.060	-0.013	26.591	0.466	0.466	0.000	0.000	0.000	0.000
22	A	226	MET	0	-0.046	-0.018	28.173	0.286	0.286	0.000	0.000	0.000	0.000
23	A	227	LEU	0	-0.054	-0.027	27.383	0.435	0.435	0.000	0.000	0.000	0.000
24	A	228	PRO	0	0.077	0.051	29.518	-0.252	-0.252	0.000	0.000	0.000	0.000
25	A	229	GLY	0	0.052	0.022	28.336	-0.103	-0.103	0.000	0.000	0.000	0.000
26	A	230	SER	0	-0.012	-0.013	28.417	-0.254	-0.254	0.000	0.000	0.000	0.000
27	A	231	ILE	0	-0.003	-0.004	30.505	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	232	ALA	0	0.048	0.026	25.902	-0.082	-0.082	0.000	0.000	0.000	0.000
29	A	233	GLU	-1	-0.809	-0.893	23.975	-12.812	-12.812	0.000	0.000	0.000	0.000
30	A	234	ARG	1	0.785	0.894	26.691	8.688	8.688	0.000	0.000	0.000	0.000
31	A	235	LEU	0	-0.038	-0.018	27.856	0.104	0.104	0.000	0.000	0.000	0.000
32	A	236	LYS	1	0.801	0.875	20.957	12.986	12.986	0.000	0.000	0.000	0.000
33	A	237	SER	0	-0.067	-0.049	23.993	-0.211	-0.211	0.000	0.000	0.000	0.000
34	A	238	SER	0	-0.047	-0.008	24.457	0.054	0.054	0.000	0.000	0.000	0.000
35	A	239	SER	0	0.013	0.014	27.048	0.304	0.304	0.000	0.000	0.000	0.000
36	A	240	ARG	1	0.940	0.955	30.732	8.661	8.661	0.000	0.000	0.000	0.000
37	A	241	SER	0	-0.042	-0.012	33.444	0.341	0.341	0.000	0.000	0.000	0.000
38	A	242	VAL	0	0.003	-0.001	34.756	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	243	ILE	0	0.003	0.010	32.158	0.078	0.078	0.000	0.000	0.000	0.000
40	A	244	ALA	0	0.001	-0.012	36.806	0.072	0.072	0.000	0.000	0.000	0.000
41	A	245	ASP	-1	-0.815	-0.880	37.842	-7.999	-7.999	0.000	0.000	0.000	0.000
42	A	246	LYS	1	0.931	0.952	41.334	6.557	6.557	0.000	0.000	0.000	0.000
43	A	247	TYR	0	-0.003	-0.011	39.304	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	248	ASP	-1	-0.901	-0.952	46.026	-6.274	-6.274	0.000	0.000	0.000	0.000
45	A	249	GLU	-1	-0.904	-0.958	48.928	-5.778	-5.778	0.000	0.000	0.000	0.000
46	A	250	VAL	0	-0.043	0.002	45.125	-0.134	-0.134	0.000	0.000	0.000	0.000
47	A	251	SER	0	0.024	-0.022	47.556	0.225	0.225	0.000	0.000	0.000	0.000
48	A	252	VAL	0	-0.039	-0.025	46.981	-0.167	-0.167	0.000	0.000	0.000	0.000
49	A	253	LEU	0	-0.004	-0.001	47.004	0.190	0.190	0.000	0.000	0.000	0.000
50	A	254	PHE	0	-0.007	-0.011	47.310	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	255	ALA	0	0.046	0.015	47.918	0.145	0.145	0.000	0.000	0.000	0.000
52	A	256	ASP	-1	-0.784	-0.861	48.576	-6.335	-6.335	0.000	0.000	0.000	0.000
53	A	257	ILE	0	-0.007	0.013	48.008	0.111	0.111	0.000	0.000	0.000	0.000
54	A	258	VAL	0	-0.047	-0.025	52.218	0.083	0.083	0.000	0.000	0.000	0.000
55	A	259	GLY	0	0.094	0.055	55.744	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	260	PHE	0	-0.010	0.001	47.522	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	261	THR	0	0.017	-0.016	53.150	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	262	GLU	-1	-0.888	-0.935	54.087	-5.412	-5.412	0.000	0.000	0.000	0.000
59	A	263	ARG	1	0.804	0.886	52.536	5.980	5.980	0.000	0.000	0.000	0.000
60	A	264	ALA	0	-0.029	-0.012	52.544	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	265	SER	0	-0.067	-0.033	53.675	0.009	0.009	0.000	0.000	0.000	0.000
62	A	266	THR	0	0.001	-0.001	55.146	0.010	0.010	0.000	0.000	0.000	0.000
63	A	267	THR	0	-0.025	-0.018	49.446	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	268	THR	0	0.007	-0.007	47.368	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	269	PRO	0	0.073	0.011	46.444	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	270	ALA	0	0.019	0.011	42.694	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	271	ASP	-1	-0.811	-0.868	43.367	-7.206	-7.206	0.000	0.000	0.000	0.000
68	A	272	LEU	0	0.007	0.007	45.870	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	273	VAL	0	-0.004	0.007	40.348	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	274	ARG	1	0.849	0.897	40.404	7.470	7.470	0.000	0.000	0.000	0.000
71	A	275	PHE	0	-0.023	-0.008	42.300	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	276	LEU	0	0.050	0.022	42.657	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	277	ASN	0	-0.021	-0.008	36.935	-0.193	-0.193	0.000	0.000	0.000	0.000
74	A	278	ARG	1	0.875	0.942	39.811	6.947	6.947	0.000	0.000	0.000	0.000
75	A	279	LEU	0	-0.023	-0.003	41.967	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	280	TYR	0	-0.010	-0.040	40.070	0.028	0.028	0.000	0.000	0.000	0.000
77	A	281	GLY	0	0.033	0.028	38.125	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	282	ALA	0	0.034	0.022	39.112	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	283	PHE	0	-0.023	-0.025	41.991	0.134	0.134	0.000	0.000	0.000	0.000
80	A	284	ASP	-1	-0.772	-0.850	36.713	-8.336	-8.336	0.000	0.000	0.000	0.000
81	A	285	GLU	-1	-0.891	-0.951	37.746	-8.197	-8.197	0.000	0.000	0.000	0.000
82	A	286	LEU	0	-0.043	-0.015	38.876	0.038	0.038	0.000	0.000	0.000	0.000
83	A	287	VAL	0	-0.027	-0.021	37.854	0.123	0.123	0.000	0.000	0.000	0.000
84	A	288	ASP	-1	-0.901	-0.938	34.812	-9.020	-9.020	0.000	0.000	0.000	0.000
85	A	289	LYS	1	0.764	0.870	37.742	7.070	7.070	0.000	0.000	0.000	0.000
86	A	290	HIS	0	-0.064	-0.045	40.608	0.142	0.142	0.000	0.000	0.000	0.000
87	A	291	GLY	0	-0.027	0.003	38.492	0.083	0.083	0.000	0.000	0.000	0.000
88	A	292	LEU	0	-0.114	-0.065	39.529	0.126	0.126	0.000	0.000	0.000	0.000
89	A	293	GLU	-1	-0.826	-0.927	35.828	-8.823	-8.823	0.000	0.000	0.000	0.000
90	A	294	LYS	1	0.828	0.901	36.786	8.635	8.635	0.000	0.000	0.000	0.000
91	A	295	ILE	0	-0.054	-0.014	37.704	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	296	LYS	1	0.812	0.877	38.379	7.062	7.062	0.000	0.000	0.000	0.000
93	A	297	VAL	0	0.025	0.020	40.142	0.114	0.114	0.000	0.000	0.000	0.000
94	A	298	SER	0	-0.113	-0.064	41.951	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	299	GLY	0	0.007	0.012	44.248	0.169	0.169	0.000	0.000	0.000	0.000
96	A	300	ASP	-1	-0.834	-0.930	44.831	-6.568	-6.568	0.000	0.000	0.000	0.000
97	A	301	SER	0	0.001	0.001	47.145	0.024	0.024	0.000	0.000	0.000	0.000
98	A	302	TYR	0	-0.050	-0.065	40.094	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	303	MET	0	-0.030	-0.003	43.391	0.137	0.137	0.000	0.000	0.000	0.000
100	A	304	VAL	0	0.026	0.016	42.418	-0.208	-0.208	0.000	0.000	0.000	0.000
101	A	305	VAL	0	-0.031	-0.025	42.463	0.223	0.223	0.000	0.000	0.000	0.000
102	A	306	SER	0	0.007	0.004	42.699	-0.210	-0.210	0.000	0.000	0.000	0.000
103	A	307	GLY	0	0.033	0.000	43.139	0.178	0.178	0.000	0.000	0.000	0.000
104	A	308	VAL	0	-0.013	0.011	39.951	0.016	0.016	0.000	0.000	0.000	0.000
105	A	309	PRO	0	0.046	0.026	35.236	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	310	ARG	1	0.922	0.963	34.946	8.473	8.473	0.000	0.000	0.000	0.000
107	A	311	ALA	0	0.042	0.025	39.430	0.081	0.081	0.000	0.000	0.000	0.000
108	A	312	ARG	1	0.846	0.915	42.085	7.126	7.126	0.000	0.000	0.000	0.000
109	A	313	PRO	0	0.025	0.008	45.249	0.077	0.077	0.000	0.000	0.000	0.000
110	A	314	ASP	-1	-0.811	-0.898	47.147	-6.657	-6.657	0.000	0.000	0.000	0.000
111	A	315	HIS	0	-0.028	0.006	47.234	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	316	ALA	0	0.058	0.027	48.189	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	317	PHE	0	-0.036	-0.017	51.015	0.022	0.022	0.000	0.000	0.000	0.000
114	A	318	ALA	0	0.067	0.036	45.980	0.008	0.008	0.000	0.000	0.000	0.000
115	A	319	LEU	0	0.006	-0.001	46.156	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	320	ALA	0	-0.006	-0.004	48.539	0.026	0.026	0.000	0.000	0.000	0.000
117	A	321	ASP	-1	-0.773	-0.866	49.180	-6.184	-6.184	0.000	0.000	0.000	0.000
118	A	322	PHE	0	0.010	0.000	43.387	0.025	0.025	0.000	0.000	0.000	0.000
119	A	323	ALA	0	0.025	0.001	47.914	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	324	LEU	0	-0.019	-0.006	50.573	0.060	0.060	0.000	0.000	0.000	0.000
121	A	325	ASP	-1	-0.800	-0.862	46.579	-6.805	-6.805	0.000	0.000	0.000	0.000
122	A	326	MET	0	-0.008	-0.006	45.490	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	327	ALA	0	-0.014	-0.004	48.765	0.011	0.011	0.000	0.000	0.000	0.000
124	A	328	ASN	0	-0.019	-0.010	51.328	0.129	0.129	0.000	0.000	0.000	0.000
125	A	329	VAL	0	0.000	0.006	45.633	0.013	0.013	0.000	0.000	0.000	0.000
126	A	330	ALA	0	-0.012	-0.015	49.024	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	331	ALA	0	-0.042	-0.019	50.648	0.053	0.053	0.000	0.000	0.000	0.000
128	A	332	ALA	0	-0.008	0.009	50.211	0.086	0.086	0.000	0.000	0.000	0.000
129	A	333	LEU	0	-0.042	-0.015	46.084	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	334	LYS	1	0.910	0.956	49.714	6.346	6.346	0.000	0.000	0.000	0.000
131	A	335	ASP	-1	-0.751	-0.853	49.397	-6.240	-6.240	0.000	0.000	0.000	0.000
132	A	336	PRO	0	-0.123	-0.090	48.400	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	337	HIS	1	0.841	0.922	50.395	5.986	5.986	0.000	0.000	0.000	0.000
134	A	338	GLY	0	-0.023	0.008	52.920	0.086	0.086	0.000	0.000	0.000	0.000
135	A	339	ASP	-1	-0.872	-0.924	54.253	-5.557	-5.557	0.000	0.000	0.000	0.000
136	A	340	PRO	0	0.025	-0.003	54.107	-0.143	-0.143	0.000	0.000	0.000	0.000
137	A	341	VAL	0	0.005	0.005	50.007	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	342	PRO	0	-0.014	0.001	53.082	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	343	LEU	0	0.046	0.024	49.812	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	344	ARG	1	0.780	0.890	53.865	5.981	5.981	0.000	0.000	0.000	0.000
141	A	345	MET	0	-0.005	-0.020	51.353	-0.199	-0.199	0.000	0.000	0.000	0.000
142	A	346	GLY	0	-0.014	0.005	52.739	0.149	0.149	0.000	0.000	0.000	0.000
143	A	347	MET	0	-0.028	-0.007	51.396	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	348	ALA	0	-0.031	-0.032	52.107	0.165	0.165	0.000	0.000	0.000	0.000
145	A	349	CYS	0	-0.062	-0.022	51.614	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	350	GLY	0	0.004	-0.002	51.511	0.141	0.141	0.000	0.000	0.000	0.000
147	A	351	PRO	0	0.008	0.018	50.169	-0.124	-0.124	0.000	0.000	0.000	0.000
148	A	352	VAL	0	-0.055	-0.034	44.882	0.043	0.043	0.000	0.000	0.000	0.000
149	A	353	VAL	0	-0.040	-0.015	43.328	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	354	ALA	0	0.043	0.018	40.390	0.031	0.031	0.000	0.000	0.000	0.000
151	A	355	GLY	0	-0.001	-0.013	38.100	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	356	VAL	0	-0.016	0.007	33.119	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	357	VAL	0	-0.003	0.000	36.523	0.076	0.076	0.000	0.000	0.000	0.000
154	A	358	GLY	0	0.018	0.011	36.878	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	359	SER	0	0.007	-0.009	32.858	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	360	ARG	1	0.939	0.955	31.042	8.662	8.662	0.000	0.000	0.000	0.000
157	A	361	ARG	1	0.919	0.953	30.331	9.928	9.928	0.000	0.000	0.000	0.000
158	A	362	PHE	0	0.018	0.040	28.680	0.222	0.222	0.000	0.000	0.000	0.000
159	A	363	PHE	0	0.034	0.013	32.760	-0.238	-0.238	0.000	0.000	0.000	0.000
160	A	364	TYR	0	0.047	0.011	34.494	0.117	0.117	0.000	0.000	0.000	0.000
161	A	365	ASP	-1	-0.753	-0.856	36.178	-7.307	-7.307	0.000	0.000	0.000	0.000
162	A	366	VAL	0	0.005	-0.014	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	367	TRP	0	-0.012	0.002	40.267	0.120	0.120	0.000	0.000	0.000	0.000
164	A	368	GLY	0	0.056	0.013	46.562	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	369	ASP	-1	-0.832	-0.897	49.964	-5.582	-5.582	0.000	0.000	0.000	0.000
166	A	370	ALA	0	0.053	0.035	50.344	0.039	0.039	0.000	0.000	0.000	0.000
167	A	371	VAL	0	0.061	0.024	46.994	0.039	0.039	0.000	0.000	0.000	0.000
168	A	372	ASN	0	-0.044	-0.013	50.145	0.055	0.055	0.000	0.000	0.000	0.000
169	A	373	VAL	0	-0.004	-0.011	53.224	0.071	0.071	0.000	0.000	0.000	0.000
170	A	374	ALA	0	0.022	0.024	51.251	0.073	0.073	0.000	0.000	0.000	0.000
171	A	375	SER	0	0.066	0.041	51.330	0.063	0.063	0.000	0.000	0.000	0.000
172	A	376	ARG	1	0.810	0.898	53.065	5.828	5.828	0.000	0.000	0.000	0.000
173	A	377	MET	0	-0.028	0.010	55.752	0.126	0.126	0.000	0.000	0.000	0.000
174	A	378	GLU	-1	-0.782	-0.889	52.023	-5.903	-5.903	0.000	0.000	0.000	0.000
175	A	379	SER	0	-0.046	-0.009	55.228	0.101	0.101	0.000	0.000	0.000	0.000
176	A	380	THR	0	-0.023	-0.030	56.957	0.093	0.093	0.000	0.000	0.000	0.000
177	A	381	ASP	-1	-0.759	-0.877	57.544	-5.382	-5.382	0.000	0.000	0.000	0.000
178	A	382	SER	0	-0.102	-0.035	59.631	0.062	0.062	0.000	0.000	0.000	0.000
179	A	383	VAL	0	0.028	-0.010	58.533	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	384	GLY	0	-0.008	0.004	56.907	0.073	0.073	0.000	0.000	0.000	0.000
181	A	385	ARG	1	0.810	0.930	57.937	5.147	5.147	0.000	0.000	0.000	0.000
182	A	386	ILE	0	0.100	0.049	54.118	-0.095	-0.095	0.000	0.000	0.000	0.000
183	A	387	GLN	0	-0.029	0.007	56.618	0.195	0.195	0.000	0.000	0.000	0.000
184	A	388	VAL	0	0.021	0.007	55.901	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	389	PRO	0	0.038	0.008	57.232	0.127	0.127	0.000	0.000	0.000	0.000
186	A	390	GLU	-1	-0.820	-0.902	60.118	-4.888	-4.888	0.000	0.000	0.000	0.000
187	A	391	ALA	0	-0.015	0.000	58.755	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	392	MET	0	0.051	0.026	52.130	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	393	TYR	0	0.050	0.026	57.595	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	394	GLU	-1	-0.881	-0.941	60.467	-4.965	-4.965	0.000	0.000	0.000	0.000
191	A	395	ARG	1	0.866	0.934	55.447	5.489	5.489	0.000	0.000	0.000	0.000
192	A	396	LEU	0	0.043	0.019	54.279	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	397	LYS	1	0.811	0.912	58.037	5.018	5.018	0.000	0.000	0.000	0.000
194	A	398	ASN	0	-0.061	-0.027	58.634	0.024	0.024	0.000	0.000	0.000	0.000
195	A	399	GLU	-1	-0.802	-0.905	55.962	-5.536	-5.536	0.000	0.000	0.000	0.000
196	A	400	PHE	0	-0.034	-0.011	53.064	0.001	0.001	0.000	0.000	0.000	0.000
197	A	401	VAL	0	-0.005	0.007	59.298	0.126	0.126	0.000	0.000	0.000	0.000
198	A	402	LEU	0	-0.016	-0.019	59.085	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	403	GLN	0	0.017	0.013	62.834	0.051	0.051	0.000	0.000	0.000	0.000
200	A	404	GLU	-1	-0.858	-0.908	64.872	-4.653	-4.653	0.000	0.000	0.000	0.000
201	A	405	ARG	1	0.819	0.890	62.257	5.078	5.078	0.000	0.000	0.000	0.000
202	A	406	GLY	0	0.064	0.054	67.102	0.065	0.065	0.000	0.000	0.000	0.000
203	A	407	ARG	1	0.878	0.918	67.462	4.474	4.474	0.000	0.000	0.000	0.000
204	A	408	ILE	0	0.029	0.019	62.510	0.018	0.018	0.000	0.000	0.000	0.000
205	A	409	GLU	-1	-0.946	-0.969	65.681	-4.718	-4.718	0.000	0.000	0.000	0.000
206	A	410	VAL	0	-0.005	-0.011	59.924	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	411	LYS	1	0.993	0.973	57.723	5.432	5.432	0.000	0.000	0.000	0.000
208	A	412	GLY	0	0.007	0.011	59.241	0.008	0.008	0.000	0.000	0.000	0.000
209	A	413	LYS	1	0.810	0.880	57.787	5.405	5.405	0.000	0.000	0.000	0.000
210	A	414	GLY	0	0.038	0.043	62.173	0.053	0.053	0.000	0.000	0.000	0.000
211	A	415	VAL	0	-0.017	-0.017	65.655	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	416	MET	0	-0.039	-0.008	59.916	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	417	ARG	1	0.789	0.869	65.113	4.733	4.733	0.000	0.000	0.000	0.000
214	A	418	THR	0	-0.045	-0.040	61.914	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	419	TRP	0	0.033	0.004	61.960	0.098	0.098	0.000	0.000	0.000	0.000
216	A	420	TYR	0	-0.013	-0.019	60.492	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	421	LEU	0	-0.008	-0.003	54.791	0.080	0.080	0.000	0.000	0.000	0.000
218	A	422	ILE	0	-0.056	-0.038	58.791	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	423	GLY	0	0.045	0.025	57.479	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	424	ARG	1	0.825	0.882	51.780	6.010	6.010	0.000	0.000	0.000	0.000
221	A	425	LYS	1	0.784	0.885	57.894	5.198	5.198	0.000	0.000	0.000	0.000
222	A	426	ALA	0	0.000	0.012	59.866	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	427	ASP	-1	-0.986	-1.000	58.982	-5.389	-5.389	0.000	0.000	0.000	0.000
224	A	428	GLU	-2	-1.934	-1.953	61.120	-9.793	-9.793	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:205:THR)