FMO DATABASE

FMODB ID: 4QV5N

Calculation Name: 1RYP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RYP

Chain ID: A

ChEMBL ID:

UniProt ID: P21243

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3089083.643896
FMO2-HF: Nuclear repulsion	2993316.617498
FMO2-HF: Total energy	-95767.026398
FMO2-MP2: Total energy	-96046.24748

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:10:ALA)

Summations of interaction energy for fragment #1(A:10:ALA)

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.
-3.971	-0.35799999999998	-0.003	-1.707	-1.902	-0.006

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.911

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	12	TYR	0	0.008	0.005	3.167	4.091	7.488	-0.002	-1.682	-1.712	-0.006
4	A	13	ASP	-1	-0.865	-0.943	4.874	-41.067	-40.851	-0.001	-0.025	-0.190	0.000
5	A	14	ARG	1	0.952	0.981	6.358	34.031	34.031	0.000	0.000	0.000	0.000
6	A	15	HIS	0	-0.027	-0.011	8.273	1.505	1.505	0.000	0.000	0.000	0.000
7	A	16	ILE	0	0.017	0.016	6.702	2.545	2.545	0.000	0.000	0.000	0.000
8	A	17	THR	0	-0.038	-0.021	10.058	-1.666	-1.666	0.000	0.000	0.000	0.000
9	A	18	ILE	0	-0.027	-0.003	5.036	0.008	0.008	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.013	-0.011	9.641	0.644	0.644	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.015	-0.021	7.412	-4.010	-4.010	0.000	0.000	0.000	0.000
12	A	21	PRO	0	-0.009	-0.015	6.711	1.676	1.676	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.834	-0.884	9.176	-24.741	-24.741	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.010	0.014	11.430	1.737	1.737	0.000	0.000	0.000	0.000
15	A	24	ARG	1	0.789	0.871	12.134	20.756	20.756	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.068	0.034	11.577	-2.287	-2.287	0.000	0.000	0.000	0.000
17	A	26	TYR	0	-0.030	-0.042	10.423	1.947	1.947	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.013	-0.018	11.985	2.655	2.655	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.029	0.022	14.400	1.287	1.287	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.833	-0.878	16.349	-17.942	-17.942	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.046	-0.032	13.335	0.346	0.346	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.021	0.017	18.460	0.919	0.919	0.000	0.000	0.000	0.000
23	A	32	PHE	0	0.035	-0.001	20.393	0.891	0.891	0.000	0.000	0.000	0.000
24	A	33	LYS	1	0.909	0.969	21.684	14.398	14.398	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.004	0.011	22.707	0.533	0.533	0.000	0.000	0.000	0.000
26	A	35	THR	0	-0.027	-0.023	24.452	0.681	0.681	0.000	0.000	0.000	0.000
27	A	36	ASN	0	0.039	0.007	27.235	0.668	0.668	0.000	0.000	0.000	0.000
28	A	37	GLN	0	-0.027	-0.009	25.832	0.562	0.562	0.000	0.000	0.000	0.000
29	A	38	THR	0	-0.013	-0.009	28.985	0.151	0.151	0.000	0.000	0.000	0.000
30	A	39	ASN	0	-0.011	-0.002	32.253	0.345	0.345	0.000	0.000	0.000	0.000
31	A	40	ILE	0	0.005	0.024	34.107	0.342	0.342	0.000	0.000	0.000	0.000
32	A	41	ASN	0	0.008	-0.005	34.748	-0.484	-0.484	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.021	-0.029	35.804	0.207	0.207	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.011	-0.004	38.097	-0.170	-0.170	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.006	0.005	40.037	0.088	0.088	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.022	-0.002	41.684	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.795	0.897	43.940	7.191	7.191	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.060	0.019	46.907	0.041	0.041	0.000	0.000	0.000	0.000
39	A	48	LYS	1	0.907	0.949	50.573	5.670	5.670	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.921	-0.955	52.253	-5.949	-5.949	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.010	0.003	50.165	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	51	THR	0	-0.056	-0.044	43.504	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.015	0.021	46.105	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.051	-0.025	40.435	-0.182	-0.182	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.069	0.033	42.683	0.134	0.134	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.017	-0.027	39.181	-0.358	-0.358	0.000	0.000	0.000	0.000
47	A	56	GLN	0	0.035	0.026	39.730	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.831	0.921	40.391	7.045	7.045	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.924	0.945	38.037	8.471	8.471	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.005	0.002	40.712	-0.195	-0.195	0.000	0.000	0.000	0.000
51	A	60	PRO	0	-0.031	-0.001	39.188	0.141	0.141	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.840	-0.931	41.512	-7.408	-7.408	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.960	0.962	43.336	6.572	6.572	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.028	-0.007	44.440	0.173	0.173	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.054	-0.013	40.194	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.790	-0.861	44.332	-6.621	-6.621	0.000	0.000	0.000	0.000
57	A	66	PRO	0	0.037	0.003	44.975	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	67	THR	0	-0.069	-0.051	45.799	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	68	THR	0	-0.063	-0.033	42.455	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.067	-0.024	39.595	-0.270	-0.270	0.000	0.000	0.000	0.000
61	A	70	SER	0	-0.024	-0.045	39.750	0.131	0.131	0.000	0.000	0.000	0.000
62	A	71	TYR	0	-0.060	-0.043	33.294	-0.397	-0.397	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.015	0.000	37.306	-0.191	-0.191	0.000	0.000	0.000	0.000
64	A	73	PHE	0	-0.026	-0.017	35.480	0.123	0.123	0.000	0.000	0.000	0.000
65	A	74	CYS	0	0.020	0.019	39.972	0.046	0.046	0.000	0.000	0.000	0.000
66	A	75	ILE	0	-0.076	-0.050	37.201	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.052	0.021	40.504	0.002	0.002	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.918	0.968	43.419	6.482	6.482	0.000	0.000	0.000	0.000
69	A	78	THR	0	0.073	0.028	45.306	0.047	0.047	0.000	0.000	0.000	0.000
70	A	79	ILE	0	-0.006	0.010	39.207	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	80	GLY	0	0.034	0.018	41.491	0.043	0.043	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.057	-0.026	33.797	-0.220	-0.220	0.000	0.000	0.000	0.000
73	A	82	VAL	0	0.032	0.030	37.002	0.096	0.096	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.054	-0.028	31.297	-0.258	-0.258	0.000	0.000	0.000	0.000
75	A	84	ASN	0	0.021	0.032	31.601	0.262	0.262	0.000	0.000	0.000	0.000
76	A	85	GLY	0	0.102	0.034	28.651	-0.442	-0.442	0.000	0.000	0.000	0.000
77	A	86	PRO	0	-0.027	-0.005	25.970	0.432	0.432	0.000	0.000	0.000	0.000
78	A	87	ILE	0	0.060	0.030	29.280	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	88	PRO	0	-0.017	-0.008	27.996	0.161	0.161	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.718	-0.829	24.582	-12.954	-12.954	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.044	0.024	28.079	0.079	0.079	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.952	0.979	31.352	9.059	9.059	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.049	-0.013	27.321	0.126	0.126	0.000	0.000	0.000	0.000
84	A	93	ALA	0	0.055	0.021	29.344	0.122	0.122	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.019	0.005	30.786	0.197	0.197	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.021	-0.010	33.148	0.259	0.259	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.850	0.909	28.049	10.803	10.803	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.048	0.010	32.776	0.131	0.131	0.000	0.000	0.000	0.000
89	A	98	LYS	1	0.923	0.973	34.749	8.259	8.259	0.000	0.000	0.000	0.000
90	A	99	ALA	0	-0.024	0.000	34.914	0.198	0.198	0.000	0.000	0.000	0.000
91	A	100	GLU	-1	-0.738	-0.833	32.170	-9.736	-9.736	0.000	0.000	0.000	0.000
92	A	101	ALA	0	0.002	-0.001	36.172	0.171	0.171	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.013	-0.005	39.457	0.209	0.209	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-0.902	-0.949	36.626	-8.576	-8.576	0.000	0.000	0.000	0.000
95	A	104	PHE	0	0.010	0.001	38.513	0.083	0.083	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.928	0.971	40.571	6.825	6.825	0.000	0.000	0.000	0.000
97	A	106	TYR	0	-0.073	-0.029	42.724	0.248	0.248	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.846	0.917	37.373	8.573	8.573	0.000	0.000	0.000	0.000
99	A	108	TYR	0	-0.019	-0.011	39.037	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	109	GLY	0	-0.018	0.005	44.696	0.102	0.102	0.000	0.000	0.000	0.000
101	A	110	TYR	0	0.036	0.021	43.475	0.083	0.083	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.898	-0.968	45.027	-6.980	-6.980	0.000	0.000	0.000	0.000
103	A	112	MET	0	-0.069	-0.018	36.658	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	113	PRO	0	0.080	0.051	40.778	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	114	CYS	0	-0.056	-0.018	39.424	-0.321	-0.321	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.828	-0.927	36.973	-8.482	-8.482	0.000	0.000	0.000	0.000
107	A	116	VAL	0	-0.014	0.002	35.590	-0.380	-0.380	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.026	0.011	34.665	-0.324	-0.324	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.024	-0.010	33.146	-0.357	-0.357	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.989	0.992	31.300	9.242	9.242	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.824	0.896	29.643	9.760	9.760	0.000	0.000	0.000	0.000
112	A	121	MET	0	-0.010	-0.011	29.363	-0.374	-0.374	0.000	0.000	0.000	0.000
113	A	122	ALA	0	0.010	0.020	27.063	-0.506	-0.506	0.000	0.000	0.000	0.000
114	A	123	ASN	0	0.006	-0.014	25.489	-0.625	-0.625	0.000	0.000	0.000	0.000
115	A	124	LEU	0	-0.044	-0.018	24.646	-0.494	-0.494	0.000	0.000	0.000	0.000
116	A	125	SER	0	0.006	0.005	22.866	-0.602	-0.602	0.000	0.000	0.000	0.000
117	A	126	GLN	0	0.004	-0.004	20.572	-0.533	-0.533	0.000	0.000	0.000	0.000
118	A	127	ILE	0	-0.001	-0.007	19.933	-0.890	-0.890	0.000	0.000	0.000	0.000
119	A	128	TYR	0	-0.029	-0.026	18.659	-0.692	-0.692	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.018	-0.001	16.724	-1.416	-1.416	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.007	0.013	15.629	-0.454	-0.454	0.000	0.000	0.000	0.000
122	A	131	ARG	1	0.904	0.957	15.042	15.375	15.375	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.052	0.020	10.847	0.642	0.642	0.000	0.000	0.000	0.000
124	A	133	TYR	0	-0.028	-0.012	12.849	-0.548	-0.548	0.000	0.000	0.000	0.000
125	A	134	MET	0	-0.047	-0.011	15.353	0.995	0.995	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.821	0.881	16.590	13.871	13.871	0.000	0.000	0.000	0.000
127	A	136	PRO	0	0.037	0.008	16.565	0.881	0.881	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.005	0.007	19.788	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	138	GLY	0	-0.023	-0.014	23.141	-0.148	-0.148	0.000	0.000	0.000	0.000
130	A	139	VAL	0	-0.042	-0.041	23.934	0.410	0.410	0.000	0.000	0.000	0.000
131	A	140	ILE	0	0.002	0.004	26.785	-0.267	-0.267	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.024	-0.013	29.215	0.315	0.315	0.000	0.000	0.000	0.000
133	A	142	THR	0	0.001	-0.006	32.009	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.017	0.001	32.376	0.176	0.176	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.012	-0.011	37.436	0.032	0.032	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.035	0.003	41.178	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.012	0.019	44.208	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	ASP	-1	-0.862	-0.933	44.308	-7.178	-7.178	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.981	-0.997	46.612	-6.369	-6.369	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.956	-0.962	46.632	-6.718	-6.718	0.000	0.000	0.000	0.000
141	A	150	LEU	0	-0.063	-0.047	42.123	0.025	0.025	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.050	0.041	46.364	0.020	0.020	0.000	0.000	0.000	0.000
143	A	152	PRO	0	-0.032	-0.014	46.372	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.012	0.002	41.852	-0.138	-0.138	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.004	0.002	38.219	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	155	TYR	0	0.013	0.013	35.618	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.827	0.919	31.818	9.597	9.597	0.000	0.000	0.000	0.000
148	A	157	THR	0	0.026	0.007	28.878	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.811	-0.916	24.971	-12.457	-12.457	0.000	0.000	0.000	0.000
150	A	159	PRO	0	-0.008	-0.012	21.758	-0.164	-0.164	0.000	0.000	0.000	0.000
151	A	160	ALA	0	-0.019	-0.009	20.675	-0.773	-0.773	0.000	0.000	0.000	0.000
152	A	161	GLY	0	-0.044	-0.015	21.729	-0.201	-0.201	0.000	0.000	0.000	0.000
153	A	162	TYR	0	-0.056	-0.010	24.416	0.310	0.310	0.000	0.000	0.000	0.000
154	A	163	TYR	0	0.009	-0.028	26.640	0.075	0.075	0.000	0.000	0.000	0.000
155	A	164	VAL	0	-0.027	0.009	30.387	0.029	0.029	0.000	0.000	0.000	0.000
156	A	165	GLY	0	0.063	0.017	33.719	0.031	0.031	0.000	0.000	0.000	0.000
157	A	166	TYR	0	-0.057	-0.044	32.908	-0.139	-0.139	0.000	0.000	0.000	0.000
158	A	167	LYS	1	0.968	0.992	39.255	7.539	7.539	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.065	0.026	41.421	0.176	0.176	0.000	0.000	0.000	0.000
160	A	169	THR	0	-0.059	-0.025	36.200	-0.289	-0.289	0.000	0.000	0.000	0.000
161	A	170	ALA	0	0.060	0.035	36.966	0.195	0.195	0.000	0.000	0.000	0.000
162	A	171	THR	0	-0.031	-0.020	31.869	-0.388	-0.388	0.000	0.000	0.000	0.000
163	A	172	GLY	0	0.077	0.050	32.435	0.259	0.259	0.000	0.000	0.000	0.000
164	A	173	PRO	0	-0.068	-0.043	31.967	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.975	1.004	33.001	8.186	8.186	0.000	0.000	0.000	0.000
166	A	175	GLN	0	-0.023	-0.001	32.682	0.009	0.009	0.000	0.000	0.000	0.000
167	A	176	GLN	0	0.017	0.023	33.173	0.353	0.353	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.812	-0.905	36.197	-8.518	-8.518	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.034	0.009	38.529	0.213	0.213	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.044	-0.031	36.535	0.115	0.115	0.000	0.000	0.000	0.000
171	A	180	THR	0	-0.009	-0.019	38.513	0.249	0.249	0.000	0.000	0.000	0.000
172	A	181	ASN	0	0.014	0.029	40.999	0.248	0.248	0.000	0.000	0.000	0.000
173	A	182	LEU	0	0.037	0.016	41.342	0.193	0.193	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.902	-0.959	38.948	-7.991	-7.991	0.000	0.000	0.000	0.000
175	A	184	ASN	0	-0.029	-0.019	43.332	0.154	0.154	0.000	0.000	0.000	0.000
176	A	185	HIS	0	0.040	0.030	46.395	0.203	0.203	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.004	0.014	44.490	0.124	0.124	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.860	0.930	41.469	7.716	7.716	0.000	0.000	0.000	0.000
179	A	188	LYS	1	0.922	0.970	47.885	6.401	6.401	0.000	0.000	0.000	0.000
180	A	189	SER	0	-0.017	-0.033	50.553	0.111	0.111	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.871	0.941	49.996	6.265	6.265	0.000	0.000	0.000	0.000
182	A	191	ILE	0	0.017	0.026	50.267	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.878	-0.936	45.904	-6.930	-6.930	0.000	0.000	0.000	0.000
184	A	193	HIS	0	-0.051	-0.022	46.381	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	194	ILE	0	0.006	-0.001	48.427	0.068	0.068	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.016	-0.012	51.179	0.029	0.029	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.828	-0.915	54.601	-5.642	-5.642	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.933	-0.978	55.313	-5.591	-5.591	0.000	0.000	0.000	0.000
189	A	198	SER	0	-0.033	-0.016	56.949	0.005	0.005	0.000	0.000	0.000	0.000
190	A	199	TRP	0	0.080	0.003	51.999	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.860	-0.915	52.701	-5.831	-5.831	0.000	0.000	0.000	0.000
192	A	201	LYS	1	0.956	0.988	54.241	5.461	5.461	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.015	-0.002	49.183	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	203	VAL	0	-0.031	-0.024	49.354	-0.179	-0.179	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.770	-0.871	50.322	-5.838	-5.838	0.000	0.000	0.000	0.000
196	A	205	PHE	0	0.013	0.019	47.807	-0.094	-0.094	0.000	0.000	0.000	0.000
197	A	206	ALA	0	-0.045	-0.040	46.271	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	207	ILE	0	-0.007	-0.009	46.884	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	208	THR	0	0.049	0.023	48.508	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	209	HIS	1	0.851	0.909	46.324	6.600	6.600	0.000	0.000	0.000	0.000
201	A	210	MET	0	-0.069	-0.027	41.037	-0.191	-0.191	0.000	0.000	0.000	0.000
202	A	211	ILE	0	0.035	0.027	45.133	-0.176	-0.176	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.894	-0.951	47.387	-6.560	-6.560	0.000	0.000	0.000	0.000
204	A	213	ALA	0	-0.118	-0.051	42.496	-0.080	-0.080	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.069	-0.051	40.036	-0.208	-0.208	0.000	0.000	0.000	0.000
206	A	215	GLY	0	-0.007	0.022	43.493	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	216	THR	0	-0.137	-0.078	44.802	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.843	-0.914	47.099	-6.219	-6.219	0.000	0.000	0.000	0.000
209	A	218	PHE	0	-0.043	-0.047	44.594	-0.215	-0.215	0.000	0.000	0.000	0.000
210	A	219	SER	0	0.024	-0.008	49.522	0.161	0.161	0.000	0.000	0.000	0.000
211	A	220	LYS	1	0.860	0.896	49.826	5.678	5.678	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.069	-0.035	48.620	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	222	ASP	-1	-0.847	-0.881	45.635	-6.968	-6.968	0.000	0.000	0.000	0.000
214	A	223	LEU	0	-0.008	0.002	44.586	-0.223	-0.223	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.792	-0.880	41.055	-7.762	-7.762	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.028	0.012	44.147	-0.105	-0.105	0.000	0.000	0.000	0.000
217	A	226	GLY	0	-0.018	-0.014	44.467	0.055	0.055	0.000	0.000	0.000	0.000
218	A	227	VAL	0	0.006	0.004	45.443	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	228	ALA	0	-0.028	-0.002	45.424	0.009	0.009	0.000	0.000	0.000	0.000
220	A	229	THR	0	0.030	-0.010	47.537	0.112	0.112	0.000	0.000	0.000	0.000
221	A	230	LYS	1	0.939	0.951	50.099	6.084	6.084	0.000	0.000	0.000	0.000
222	A	231	ASP	-1	-0.842	-0.908	50.606	-6.100	-6.100	0.000	0.000	0.000	0.000
223	A	232	LYS	1	0.911	0.948	49.783	6.253	6.253	0.000	0.000	0.000	0.000
224	A	233	PHE	0	0.028	0.039	43.313	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	234	PHE	0	-0.075	-0.041	47.384	0.045	0.045	0.000	0.000	0.000	0.000
226	A	235	THR	0	0.018	0.009	44.492	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	236	LEU	0	-0.009	0.006	47.547	0.149	0.149	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.035	-0.029	49.466	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.068	0.018	51.372	0.004	0.004	0.000	0.000	0.000	0.000
230	A	239	GLU	-1	-0.790	-0.881	52.343	-5.731	-5.731	0.000	0.000	0.000	0.000
231	A	240	ASN	0	0.005	0.018	53.403	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	241	ILE	0	-0.024	-0.005	48.403	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	242	GLU	-1	-0.853	-0.945	52.604	-5.840	-5.840	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.911	-0.937	55.557	-5.452	-5.452	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.738	0.848	52.828	5.760	5.760	0.000	0.000	0.000	0.000
236	A	245	LEU	0	-0.008	-0.012	51.201	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	246	VAL	0	-0.030	-0.021	55.206	0.040	0.040	0.000	0.000	0.000	0.000
238	A	247	ALA	0	-0.002	0.009	57.710	0.059	0.059	0.000	0.000	0.000	0.000
239	A	248	ILE	0	-0.030	-0.021	53.607	0.010	0.010	0.000	0.000	0.000	0.000
240	A	249	ALA	0	-0.002	0.012	56.874	0.014	0.014	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.979	-0.988	58.986	-5.004	-5.004	0.000	0.000	0.000	0.000
242	A	251	GLN	0	-0.228	-0.106	55.329	0.105	0.105	0.000	0.000	0.000	0.000
243	A	252	ASP	-2	-1.850	-1.915	55.928	-11.381	-11.381	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)