FMO DATABASE

FMODB ID: 53VQZ

Calculation Name: 4I96-A-Xray372

Preferred Name: Ryanodine receptor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4I96

Chain ID: A

ChEMBL ID: CHEMBL3288

UniProt ID: P11716

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3436947.916587
FMO2-HF: Nuclear repulsion	3331909.072805
FMO2-HF: Total energy	-105038.843782
FMO2-MP2: Total energy	-105343.645827

3D Structure

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:217:GLY)

Summations of interaction energy for fragment #1(A:217:GLY)

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.
-24.977	-28.408	17.378	-6.766	-7.182	0.005

Interaction energy analysis for fragmet #1(A:217:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.023

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	219	VAL	0	-0.016	-0.014	3.837	-0.208	0.652	-0.011	-0.411	-0.436	0.002
4	A	220	LEU	0	-0.035	-0.024	6.716	0.072	0.072	0.000	0.000	0.000	0.000
5	A	221	ARG	1	0.846	0.915	9.332	0.336	0.336	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.007	-0.008	10.205	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	223	PHE	0	0.043	0.018	13.921	0.064	0.064	0.000	0.000	0.000	0.000
8	A	224	HIS	1	0.923	0.982	17.559	0.191	0.191	0.000	0.000	0.000	0.000
9	A	225	GLY	0	0.043	0.024	20.723	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	226	HIS	0	-0.071	-0.043	22.612	0.007	0.007	0.000	0.000	0.000	0.000
11	A	227	MET	0	-0.006	-0.002	24.740	0.020	0.020	0.000	0.000	0.000	0.000
12	A	228	ASP	-1	-0.887	-0.917	23.786	-0.151	-0.151	0.000	0.000	0.000	0.000
13	A	229	GLU	-1	-0.859	-0.944	22.097	-0.147	-0.147	0.000	0.000	0.000	0.000
14	A	230	CYS	0	-0.064	-0.029	16.793	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	231	LEU	0	0.011	0.008	13.749	0.033	0.033	0.000	0.000	0.000	0.000
16	A	232	THR	0	0.014	0.011	15.384	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	233	ILE	0	-0.013	0.023	16.099	0.000	0.000	0.000	0.000	0.000	0.000
18	A	234	SER	0	-0.034	-0.042	18.675	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	235	ALA	0	0.063	0.031	20.811	0.008	0.008	0.000	0.000	0.000	0.000
20	A	236	ALA	0	-0.007	0.024	22.584	0.002	0.002	0.000	0.000	0.000	0.000
21	A	237	ASP	-1	-0.892	-0.940	23.532	0.057	0.057	0.000	0.000	0.000	0.000
22	A	238	SER	0	-0.029	-0.045	24.889	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	239	ASP	-1	-0.881	-0.949	26.727	0.012	0.012	0.000	0.000	0.000	0.000
24	A	240	ASP	-1	-0.792	-0.853	23.851	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	241	GLN	0	0.029	0.003	24.542	0.008	0.008	0.000	0.000	0.000	0.000
26	A	242	ARG	1	0.721	0.836	18.812	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	243	ARG	1	0.919	0.955	19.273	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	244	LEU	0	0.015	0.014	19.789	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	245	VAL	0	0.017	0.006	16.562	0.001	0.001	0.000	0.000	0.000	0.000
30	A	246	TYR	0	-0.079	-0.066	19.354	0.003	0.003	0.000	0.000	0.000	0.000
31	A	247	TYR	0	0.012	0.006	18.402	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	248	GLU	-1	-0.850	-0.922	20.970	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	249	GLY	0	0.102	0.051	21.766	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	250	GLY	0	-0.002	0.005	24.169	0.013	0.013	0.000	0.000	0.000	0.000
35	A	251	ALA	0	0.051	0.009	23.780	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	252	VAL	0	0.058	0.019	19.801	0.000	0.000	0.000	0.000	0.000	0.000
37	A	253	CYS	0	-0.061	-0.003	18.943	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	254	THR	0	-0.016	-0.006	18.592	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	255	HIS	0	0.021	0.012	19.215	0.015	0.015	0.000	0.000	0.000	0.000
40	A	256	ALA	0	0.048	0.003	15.410	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	257	ARG	1	0.846	0.917	14.629	0.053	0.053	0.000	0.000	0.000	0.000
42	A	258	SER	0	-0.008	0.007	15.321	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	259	LEU	0	-0.027	-0.006	10.831	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	260	TRP	0	-0.006	-0.029	8.795	0.132	0.132	0.000	0.000	0.000	0.000
45	A	261	ARG	1	0.836	0.890	2.055	-20.379	-27.408	16.100	-4.457	-4.615	0.025
46	A	262	LEU	0	-0.001	0.010	3.680	0.229	0.527	0.000	-0.074	-0.225	0.000
47	A	263	GLU	-1	-0.805	-0.896	2.402	-5.121	-2.899	1.285	-1.754	-1.754	-0.022
48	A	264	PRO	0	0.016	0.004	3.508	0.527	0.745	0.004	-0.070	-0.152	0.000
49	A	265	LEU	0	-0.032	0.005	6.495	0.246	0.246	0.000	0.000	0.000	0.000
50	A	275	ARG	1	0.839	0.864	9.999	0.300	0.300	0.000	0.000	0.000	0.000
51	A	276	TRP	0	0.041	0.008	11.901	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	277	GLY	0	-0.032	-0.020	14.655	0.030	0.030	0.000	0.000	0.000	0.000
53	A	278	GLN	0	-0.033	-0.016	8.662	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	279	PRO	0	-0.016	0.006	11.732	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	280	LEU	0	-0.020	-0.024	7.285	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	281	ARG	1	0.919	0.971	7.885	0.141	0.141	0.000	0.000	0.000	0.000
57	A	282	ILE	0	0.002	0.007	6.803	-0.406	-0.406	0.000	0.000	0.000	0.000
58	A	283	ARG	1	0.908	0.964	6.692	-0.737	-0.737	0.000	0.000	0.000	0.000
59	A	284	HIS	0	0.039	0.006	8.467	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	285	VAL	0	-0.061	-0.029	7.717	0.159	0.159	0.000	0.000	0.000	0.000
61	A	286	THR	0	-0.016	-0.023	10.250	0.101	0.101	0.000	0.000	0.000	0.000
62	A	287	THR	0	0.009	-0.015	13.863	0.021	0.021	0.000	0.000	0.000	0.000
63	A	288	GLY	0	-0.044	-0.015	11.199	0.022	0.022	0.000	0.000	0.000	0.000
64	A	289	ARG	1	0.895	0.963	12.271	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	290	TYR	0	-0.047	-0.057	7.755	0.003	0.003	0.000	0.000	0.000	0.000
66	A	291	LEU	0	0.004	0.022	11.813	0.013	0.013	0.000	0.000	0.000	0.000
67	A	292	ALA	0	-0.023	-0.031	13.720	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	293	LEU	0	0.003	0.025	16.535	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	294	THR	0	-0.104	-0.041	20.039	0.018	0.018	0.000	0.000	0.000	0.000
70	A	295	GLU	-1	-0.826	-0.907	22.961	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	296	ASP	-1	-0.859	-0.937	26.478	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	297	GLN	0	-0.073	-0.042	24.241	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	298	GLY	0	0.022	0.017	23.950	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	299	LEU	0	-0.066	-0.030	17.055	0.001	0.001	0.000	0.000	0.000	0.000
75	A	300	VAL	0	-0.016	0.001	19.259	0.010	0.010	0.000	0.000	0.000	0.000
76	A	301	VAL	0	-0.011	0.013	14.334	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	302	VAL	0	-0.008	-0.020	15.711	0.025	0.025	0.000	0.000	0.000	0.000
78	A	303	ASP	-1	-0.831	-0.932	15.349	0.173	0.173	0.000	0.000	0.000	0.000
79	A	304	ALA	0	0.054	0.009	13.328	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	305	CYS	0	-0.027	-0.006	14.669	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	306	LYS	1	0.916	0.963	17.842	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	307	ALA	0	0.003	0.012	13.457	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	308	HIS	0	0.063	0.029	14.595	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	309	THR	0	0.029	-0.007	14.539	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	310	LYS	1	0.910	0.952	15.859	0.014	0.014	0.000	0.000	0.000	0.000
86	A	311	ALA	0	0.022	0.007	17.668	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	312	THR	0	-0.004	-0.006	12.718	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	313	SER	0	-0.016	0.016	12.382	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	314	PHE	0	0.018	-0.004	12.047	0.049	0.049	0.000	0.000	0.000	0.000
90	A	315	CYS	0	-0.006	0.017	12.320	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	316	PHE	0	0.045	0.023	8.923	0.038	0.038	0.000	0.000	0.000	0.000
92	A	317	ARG	1	0.864	0.916	14.401	0.259	0.259	0.000	0.000	0.000	0.000
93	A	318	VAL	0	0.065	0.027	17.843	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	319	SER	0	-0.015	-0.009	19.811	0.005	0.005	0.000	0.000	0.000	0.000
95	A	320	LYS	1	0.839	0.903	22.149	0.165	0.165	0.000	0.000	0.000	0.000
96	A	321	GLU	-1	-0.821	-0.904	24.491	-0.150	-0.150	0.000	0.000	0.000	0.000
97	A	322	LYS	1	0.861	0.955	23.780	0.149	0.149	0.000	0.000	0.000	0.000
98	A	338	GLU	-1	-0.810	-0.879	12.798	-0.337	-0.337	0.000	0.000	0.000	0.000
99	A	339	ILE	0	-0.031	-0.008	10.681	0.021	0.021	0.000	0.000	0.000	0.000
100	A	340	LYS	1	0.833	0.906	11.222	0.278	0.278	0.000	0.000	0.000	0.000
101	A	341	TYR	0	-0.026	-0.038	5.656	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	342	GLY	0	-0.021	-0.006	12.355	0.061	0.061	0.000	0.000	0.000	0.000
103	A	343	GLU	-1	-0.822	-0.878	15.476	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	344	SER	0	-0.045	-0.026	14.638	0.030	0.030	0.000	0.000	0.000	0.000
105	A	345	LEU	0	0.025	0.019	16.048	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	346	CYS	0	-0.051	-0.033	12.858	0.014	0.014	0.000	0.000	0.000	0.000
107	A	347	PHE	0	0.044	0.050	16.369	0.009	0.009	0.000	0.000	0.000	0.000
108	A	348	VAL	0	-0.005	-0.003	14.066	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	349	GLN	0	0.048	0.026	16.159	0.068	0.068	0.000	0.000	0.000	0.000
110	A	350	HIS	0	0.015	0.020	16.074	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	351	VAL	0	-0.035	-0.030	15.442	0.019	0.019	0.000	0.000	0.000	0.000
112	A	352	ALA	0	-0.033	-0.024	18.211	0.016	0.016	0.000	0.000	0.000	0.000
113	A	353	SER	0	0.008	0.002	20.994	0.011	0.011	0.000	0.000	0.000	0.000
114	A	354	GLY	0	-0.006	0.009	21.465	0.009	0.009	0.000	0.000	0.000	0.000
115	A	355	LEU	0	-0.035	-0.016	21.878	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	356	TRP	0	0.041	0.007	19.696	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	357	LEU	0	-0.017	-0.015	15.762	0.017	0.017	0.000	0.000	0.000	0.000
118	A	358	THR	0	-0.037	-0.015	19.640	0.001	0.001	0.000	0.000	0.000	0.000
119	A	359	TYR	0	-0.049	-0.059	22.342	0.015	0.015	0.000	0.000	0.000	0.000
120	A	373	LYS	1	0.933	0.977	25.028	0.049	0.049	0.000	0.000	0.000	0.000
121	A	374	LYS	1	0.854	0.915	24.985	0.141	0.141	0.000	0.000	0.000	0.000
122	A	375	LYS	1	0.972	0.982	23.861	0.062	0.062	0.000	0.000	0.000	0.000
123	A	376	ALA	0	0.001	0.004	20.002	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	377	ILE	0	-0.056	-0.046	21.952	0.015	0.015	0.000	0.000	0.000	0.000
125	A	378	LEU	0	0.005	-0.001	18.405	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	379	HIS	0	0.045	0.021	22.455	0.015	0.015	0.000	0.000	0.000	0.000
127	A	380	GLN	0	0.036	0.002	24.781	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	381	GLU	-1	-0.933	-0.938	27.108	-0.132	-0.132	0.000	0.000	0.000	0.000
129	A	382	GLY	0	-0.044	-0.022	25.607	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	383	HIS	1	0.840	0.909	25.614	0.138	0.138	0.000	0.000	0.000	0.000
131	A	384	MET	0	0.077	0.032	25.822	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	385	ASP	-1	-0.796	-0.841	25.044	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	386	ASP	-1	-0.753	-0.876	21.427	-0.192	-0.192	0.000	0.000	0.000	0.000
134	A	387	ALA	0	-0.057	-0.010	19.301	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	388	LEU	0	-0.015	-0.028	15.217	0.012	0.012	0.000	0.000	0.000	0.000
136	A	389	PHE	0	0.035	0.030	15.649	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	390	LEU	0	-0.025	-0.011	8.873	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	391	THR	0	0.033	0.006	12.000	0.033	0.033	0.000	0.000	0.000	0.000
139	A	392	ARG	1	0.871	0.949	8.868	0.558	0.558	0.000	0.000	0.000	0.000
140	A	393	CYS	0	-0.011	0.012	10.989	0.077	0.077	0.000	0.000	0.000	0.000
141	A	394	GLN	0	0.039	0.013	12.526	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	395	GLN	0	0.014	-0.016	12.417	0.051	0.051	0.000	0.000	0.000	0.000
143	A	396	GLU	-1	-0.796	-0.863	13.537	0.059	0.059	0.000	0.000	0.000	0.000
144	A	397	GLU	-1	-0.695	-0.842	14.273	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	398	SER	0	-0.046	-0.023	9.698	0.005	0.005	0.000	0.000	0.000	0.000
146	A	399	GLN	0	-0.034	-0.021	11.763	0.119	0.119	0.000	0.000	0.000	0.000
147	A	400	ALA	0	0.075	0.034	13.719	0.067	0.067	0.000	0.000	0.000	0.000
148	A	401	ALA	0	0.023	0.010	11.772	0.030	0.030	0.000	0.000	0.000	0.000
149	A	402	ARG	1	0.933	0.954	8.400	-0.660	-0.660	0.000	0.000	0.000	0.000
150	A	403	MET	0	-0.002	0.013	12.333	0.035	0.035	0.000	0.000	0.000	0.000
151	A	404	ILE	0	0.032	0.020	15.957	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	405	HIS	0	-0.046	-0.025	12.782	0.083	0.083	0.000	0.000	0.000	0.000
153	A	406	SER	0	-0.059	-0.027	15.098	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	407	THR	0	0.051	0.026	16.381	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	408	ALA	0	0.027	0.018	18.493	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	409	GLY	0	-0.040	-0.011	18.412	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	410	LEU	0	-0.041	-0.019	19.317	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	411	TYR	0	0.063	-0.007	21.859	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	412	ASN	0	0.019	0.011	21.792	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	413	GLN	0	-0.084	-0.023	22.227	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	414	PHE	0	0.043	0.005	24.980	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	415	ILE	0	0.042	0.017	27.129	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	416	LYS	1	0.958	0.979	25.417	-0.175	-0.175	0.000	0.000	0.000	0.000
164	A	417	GLY	0	-0.023	-0.022	29.101	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	418	LEU	0	-0.004	-0.009	30.888	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	419	ASP	-1	-0.846	-0.919	32.217	0.085	0.085	0.000	0.000	0.000	0.000
167	A	420	SER	0	-0.085	-0.030	32.515	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	421	PHE	0	-0.002	-0.012	34.985	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	422	SER	0	0.022	0.038	37.363	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	423	GLY	0	0.021	0.012	39.168	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	424	LYS	1	0.813	0.899	37.701	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	425	PRO	0	0.021	0.022	42.010	0.004	0.004	0.000	0.000	0.000	0.000
173	A	435	ALA	0	0.002	-0.014	30.601	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	436	LEU	0	0.004	0.011	29.650	0.012	0.012	0.000	0.000	0.000	0.000
175	A	437	PRO	0	0.005	0.019	25.785	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	438	ILE	0	0.049	0.007	27.603	0.009	0.009	0.000	0.000	0.000	0.000
177	A	439	GLU	-1	-0.881	-0.929	28.024	0.188	0.188	0.000	0.000	0.000	0.000
178	A	440	ALA	0	-0.009	-0.001	23.429	0.006	0.006	0.000	0.000	0.000	0.000
179	A	441	VAL	0	-0.015	-0.018	24.892	0.010	0.010	0.000	0.000	0.000	0.000
180	A	442	ILE	0	0.041	0.024	26.682	0.000	0.000	0.000	0.000	0.000	0.000
181	A	443	LEU	0	0.028	0.000	24.473	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	444	SER	0	-0.063	-0.011	22.243	0.001	0.001	0.000	0.000	0.000	0.000
183	A	445	LEU	0	-0.003	-0.018	24.158	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	446	GLN	0	0.021	0.010	27.078	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	447	ASP	-1	-0.942	-0.957	21.416	0.225	0.225	0.000	0.000	0.000	0.000
186	A	448	LEU	0	-0.014	-0.028	21.092	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	449	ILE	0	-0.034	-0.016	24.543	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	450	GLY	0	0.047	0.036	27.234	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	451	TYR	0	-0.019	-0.002	19.544	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	452	PHE	0	-0.065	-0.049	23.165	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	453	GLU	-1	-0.885	-0.919	26.843	0.074	0.074	0.000	0.000	0.000	0.000
192	A	454	PRO	0	-0.063	-0.036	28.907	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	455	PRO	0	-0.026	-0.011	30.022	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	464	LYS	1	0.977	0.990	32.036	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	465	GLN	0	0.087	0.010	31.570	0.000	0.000	0.000	0.000	0.000	0.000
196	A	466	SER	0	-0.035	-0.015	27.022	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	467	LYS	1	1.018	1.010	26.870	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	468	LEU	0	0.043	0.008	27.566	0.005	0.005	0.000	0.000	0.000	0.000
199	A	469	ARG	1	0.919	0.963	27.039	0.034	0.034	0.000	0.000	0.000	0.000
200	A	470	SER	0	-0.016	-0.009	22.389	0.004	0.004	0.000	0.000	0.000	0.000
201	A	471	LEU	0	0.012	0.017	23.778	0.003	0.003	0.000	0.000	0.000	0.000
202	A	472	ARG	1	1.010	1.001	25.893	0.006	0.006	0.000	0.000	0.000	0.000
203	A	473	ASN	0	-0.089	-0.052	20.351	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	474	ARG	1	0.847	0.919	20.344	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	475	GLN	0	0.003	-0.011	22.416	0.005	0.005	0.000	0.000	0.000	0.000
206	A	476	SER	0	0.033	0.022	23.809	0.005	0.005	0.000	0.000	0.000	0.000
207	A	477	LEU	0	-0.050	-0.022	18.007	0.004	0.004	0.000	0.000	0.000	0.000
208	A	478	PHE	0	0.032	0.002	19.494	0.012	0.012	0.000	0.000	0.000	0.000
209	A	479	GLN	0	-0.062	-0.031	22.102	0.001	0.001	0.000	0.000	0.000	0.000
210	A	480	GLU	-1	-0.919	-0.955	22.118	0.001	0.001	0.000	0.000	0.000	0.000
211	A	481	GLU	-1	-0.880	-0.911	18.043	0.083	0.083	0.000	0.000	0.000	0.000
212	A	482	GLY	0	0.023	0.014	21.434	0.016	0.016	0.000	0.000	0.000	0.000
213	A	483	MET	0	-0.026	-0.025	20.060	0.012	0.012	0.000	0.000	0.000	0.000
214	A	484	LEU	0	0.006	0.010	24.628	0.005	0.005	0.000	0.000	0.000	0.000
215	A	485	SER	0	0.067	0.034	27.592	0.000	0.000	0.000	0.000	0.000	0.000
216	A	486	LEU	0	-0.035	0.005	22.750	0.003	0.003	0.000	0.000	0.000	0.000
217	A	487	VAL	0	0.027	0.009	26.685	0.003	0.003	0.000	0.000	0.000	0.000
218	A	488	LEU	0	0.022	0.004	28.861	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	489	ASN	0	0.031	0.019	28.718	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	490	CYS	0	-0.086	-0.033	28.587	0.004	0.004	0.000	0.000	0.000	0.000
221	A	491	ILE	0	-0.008	-0.003	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	492	ASP	-1	-0.888	-0.951	34.540	0.060	0.060	0.000	0.000	0.000	0.000
223	A	493	ARG	1	0.782	0.885	32.407	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	494	LEU	0	-0.017	-0.008	33.292	0.000	0.000	0.000	0.000	0.000	0.000
225	A	495	ASN	0	0.007	-0.014	37.022	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	496	VAL	0	-0.049	0.002	39.530	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	497	TYR	0	-0.056	-0.016	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	498	THR	0	0.000	-0.003	42.922	0.001	0.001	0.000	0.000	0.000	0.000
229	A	499	THR	0	-0.012	-0.010	45.117	0.000	0.000	0.000	0.000	0.000	0.000
230	A	500	ALA	0	0.060	0.027	42.243	0.002	0.002	0.000	0.000	0.000	0.000
231	A	501	ALA	0	0.038	0.012	43.280	0.002	0.002	0.000	0.000	0.000	0.000
232	A	502	HIS	0	0.013	0.019	45.121	0.001	0.001	0.000	0.000	0.000	0.000
233	A	503	PHE	0	0.023	-0.009	35.880	0.002	0.002	0.000	0.000	0.000	0.000
234	A	504	ALA	0	0.014	0.002	41.478	0.003	0.003	0.000	0.000	0.000	0.000
235	A	505	GLU	-1	-0.970	-0.965	42.926	0.055	0.055	0.000	0.000	0.000	0.000
236	A	506	TYR	0	-0.090	-0.045	40.544	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	507	ALA	0	-0.040	-0.010	37.155	0.004	0.004	0.000	0.000	0.000	0.000
238	A	508	GLY	0	0.004	-0.006	37.662	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	509	GLU	-1	-0.879	-0.960	39.313	0.066	0.066	0.000	0.000	0.000	0.000
240	A	510	GLU	-1	-0.946	-0.970	36.646	0.111	0.111	0.000	0.000	0.000	0.000
241	A	511	ALA	0	-0.035	-0.019	35.552	0.004	0.004	0.000	0.000	0.000	0.000
242	A	512	ALA	0	-0.035	-0.012	36.839	0.002	0.002	0.000	0.000	0.000	0.000
243	A	513	GLU	-1	-0.932	-0.953	38.993	0.083	0.083	0.000	0.000	0.000	0.000
244	A	514	SER	0	-0.007	-0.018	34.607	0.002	0.002	0.000	0.000	0.000	0.000
245	A	515	TRP	0	-0.048	-0.011	35.956	0.002	0.002	0.000	0.000	0.000	0.000
246	A	516	LYS	1	0.876	0.938	37.210	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	517	GLU	-1	-0.872	-0.942	34.384	0.106	0.106	0.000	0.000	0.000	0.000
248	A	518	ILE	0	0.027	0.016	31.558	0.003	0.003	0.000	0.000	0.000	0.000
249	A	519	VAL	0	0.029	0.006	33.458	0.001	0.001	0.000	0.000	0.000	0.000
250	A	520	ASN	0	-0.019	-0.018	35.672	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	521	LEU	0	0.063	0.042	30.804	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	522	LEU	0	-0.002	0.008	29.360	0.002	0.002	0.000	0.000	0.000	0.000
253	A	523	TYR	0	0.009	-0.008	31.980	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	524	GLU	-1	-0.945	-0.979	32.643	0.077	0.077	0.000	0.000	0.000	0.000
255	A	525	LEU	0	-0.004	0.005	25.648	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	526	LEU	0	-0.005	0.001	29.579	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	527	ALA	0	-0.008	-0.010	31.391	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	528	SER	0	-0.060	-0.041	29.088	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	529	LEU	0	-0.026	0.000	24.975	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	530	ILE	0	-0.023	-0.002	28.935	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	531	ARG	1	0.947	0.988	32.143	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	532	GLY	0	-0.024	-0.007	31.963	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:217:GLY)