FMO DATABASE

FMODB ID: YYG72

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	OptHSide
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	-3439512.974939
FMO2-HF: Nuclear repulsion	3334472.980305
FMO2-HF: Total energy	-105039.994634
FMO2-MP2: Total energy	-105344.784649

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.
-23.019	-24.926	14.618	-5.877	-6.83	0.004

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 : 0.026 / q_NPA : 0.019

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	-0.004	-0.007	3.837	-0.332	0.545	-0.011	-0.423	-0.442	0.002
4	A	220	LEU	0	-0.039	-0.023	6.667	0.109	0.109	0.000	0.000	0.000	0.000
5	A	221	ARG	1	0.853	0.900	9.301	0.344	0.344	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.011	-0.011	10.171	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	223	PHE	0	0.050	0.017	13.910	0.063	0.063	0.000	0.000	0.000	0.000
8	A	224	HIS	1	0.921	0.981	17.556	0.206	0.206	0.000	0.000	0.000	0.000
9	A	225	GLY	0	0.040	0.022	20.724	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	226	HIS	0	-0.069	-0.039	22.613	0.009	0.009	0.000	0.000	0.000	0.000
11	A	227	MET	0	-0.013	-0.009	24.673	0.020	0.020	0.000	0.000	0.000	0.000
12	A	228	ASP	-1	-0.870	-0.912	23.703	-0.157	-0.157	0.000	0.000	0.000	0.000
13	A	229	GLU	-1	-0.852	-0.932	21.887	-0.154	-0.154	0.000	0.000	0.000	0.000
14	A	230	CYS	0	-0.081	-0.034	16.778	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	231	LEU	0	0.016	0.008	13.441	0.034	0.034	0.000	0.000	0.000	0.000
16	A	232	THR	0	0.003	0.000	15.356	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	233	ILE	0	-0.001	0.030	15.981	0.002	0.002	0.000	0.000	0.000	0.000
18	A	234	SER	0	-0.050	-0.049	18.642	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	235	ALA	0	0.066	0.024	20.769	0.005	0.005	0.000	0.000	0.000	0.000
20	A	236	ALA	0	0.000	0.008	22.470	0.002	0.002	0.000	0.000	0.000	0.000
21	A	237	ASP	-1	-0.898	-0.944	23.482	0.045	0.045	0.000	0.000	0.000	0.000
22	A	238	SER	0	-0.015	-0.013	24.802	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	239	ASP	-1	-0.874	-0.946	26.689	0.001	0.001	0.000	0.000	0.000	0.000
24	A	240	ASP	-1	-0.747	-0.813	24.072	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	241	GLN	0	-0.018	-0.018	24.513	0.007	0.007	0.000	0.000	0.000	0.000
26	A	242	ARG	1	0.733	0.831	18.562	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	243	ARG	1	0.832	0.893	19.241	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	244	LEU	0	0.018	0.013	19.769	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	245	VAL	0	-0.001	-0.005	16.431	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	246	TYR	0	-0.054	-0.069	19.330	0.006	0.006	0.000	0.000	0.000	0.000
31	A	247	TYR	0	0.017	0.007	18.127	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	248	GLU	-1	-0.817	-0.913	20.952	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	249	GLY	0	0.108	0.055	21.739	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	250	GLY	0	-0.001	0.006	24.140	0.014	0.014	0.000	0.000	0.000	0.000
35	A	251	ALA	0	0.047	0.008	23.741	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	252	VAL	0	0.061	0.023	19.685	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	253	CYS	0	-0.052	-0.004	18.903	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	254	THR	0	-0.032	-0.009	18.551	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	255	HIS	0	0.001	0.005	19.163	0.008	0.008	0.000	0.000	0.000	0.000
40	A	256	ALA	0	0.042	0.005	15.430	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	257	ARG	1	0.832	0.900	14.576	0.067	0.067	0.000	0.000	0.000	0.000
42	A	258	SER	0	-0.008	0.009	15.281	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	259	LEU	0	-0.035	-0.004	10.802	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	260	TRP	0	-0.005	-0.027	8.758	0.130	0.130	0.000	0.000	0.000	0.000
45	A	261	ARG	1	0.842	0.903	2.152	-18.995	-24.432	13.438	-3.676	-4.324	0.022
46	A	262	LEU	0	0.000	0.010	3.671	0.250	0.550	0.001	-0.075	-0.225	0.000
47	A	263	GLU	-1	-0.811	-0.895	2.444	-4.843	-2.696	1.187	-1.639	-1.694	-0.020
48	A	264	PRO	0	0.014	0.000	3.567	0.532	0.738	0.003	-0.064	-0.145	0.000
49	A	265	LEU	0	-0.022	0.010	6.459	0.234	0.234	0.000	0.000	0.000	0.000
50	A	275	ARG	1	0.833	0.865	9.977	0.277	0.277	0.000	0.000	0.000	0.000
51	A	276	TRP	0	0.021	-0.002	11.901	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	277	GLY	0	-0.025	-0.016	14.655	0.031	0.031	0.000	0.000	0.000	0.000
53	A	278	GLN	0	-0.025	-0.009	9.032	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	279	PRO	0	-0.017	-0.001	11.732	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	280	LEU	0	-0.031	-0.027	7.320	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	281	ARG	1	0.950	0.992	7.811	0.144	0.144	0.000	0.000	0.000	0.000
57	A	282	ILE	0	-0.007	0.002	6.826	-0.416	-0.416	0.000	0.000	0.000	0.000
58	A	283	ARG	1	0.863	0.941	6.706	-0.584	-0.584	0.000	0.000	0.000	0.000
59	A	284	HIS	0	0.044	0.012	8.446	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	285	VAL	0	-0.055	-0.028	7.714	0.144	0.144	0.000	0.000	0.000	0.000
61	A	286	THR	0	-0.014	-0.031	10.196	0.102	0.102	0.000	0.000	0.000	0.000
62	A	287	THR	0	0.011	-0.013	13.800	0.025	0.025	0.000	0.000	0.000	0.000
63	A	288	GLY	0	-0.041	-0.019	11.160	0.027	0.027	0.000	0.000	0.000	0.000
64	A	289	ARG	1	0.855	0.944	12.230	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	290	TYR	0	-0.045	-0.058	7.729	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	291	LEU	0	0.000	0.019	11.808	0.021	0.021	0.000	0.000	0.000	0.000
67	A	292	ALA	0	-0.008	-0.021	13.718	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	293	LEU	0	-0.009	0.017	16.542	0.000	0.000	0.000	0.000	0.000	0.000
69	A	294	THR	0	-0.091	-0.044	20.052	0.017	0.017	0.000	0.000	0.000	0.000
70	A	295	GLU	-1	-0.814	-0.899	22.969	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	296	ASP	-1	-0.867	-0.932	26.484	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	297	GLN	0	-0.053	-0.039	24.409	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	298	GLY	0	0.025	0.022	23.955	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	299	LEU	0	-0.078	-0.035	17.005	0.001	0.001	0.000	0.000	0.000	0.000
75	A	300	VAL	0	-0.018	-0.004	19.270	0.009	0.009	0.000	0.000	0.000	0.000
76	A	301	VAL	0	0.002	0.019	14.352	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	302	VAL	0	0.010	-0.009	15.681	0.027	0.027	0.000	0.000	0.000	0.000
78	A	303	ASP	-1	-0.795	-0.873	15.333	0.125	0.125	0.000	0.000	0.000	0.000
79	A	304	ALA	0	0.066	0.018	13.364	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	305	CYS	0	-0.033	-0.012	14.655	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	306	LYS	1	0.920	0.952	17.868	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	307	ALA	0	-0.003	0.014	13.442	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	308	HIS	0	0.069	0.030	14.609	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	309	THR	0	0.035	-0.005	14.532	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	310	LYS	1	0.888	0.940	15.829	0.024	0.024	0.000	0.000	0.000	0.000
86	A	311	ALA	0	0.020	0.005	17.781	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	312	THR	0	-0.016	-0.013	12.696	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	313	SER	0	-0.031	0.012	12.406	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	314	PHE	0	0.011	-0.010	12.086	0.051	0.051	0.000	0.000	0.000	0.000
90	A	315	CYS	0	-0.006	0.014	12.365	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	316	PHE	0	0.049	0.028	8.874	0.029	0.029	0.000	0.000	0.000	0.000
92	A	317	ARG	1	0.874	0.927	14.401	0.255	0.255	0.000	0.000	0.000	0.000
93	A	318	VAL	0	0.049	0.014	17.844	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	319	SER	0	-0.039	-0.045	19.812	0.004	0.004	0.000	0.000	0.000	0.000
95	A	320	LYS	1	0.858	0.906	22.150	0.167	0.167	0.000	0.000	0.000	0.000
96	A	321	GLU	-1	-0.786	-0.866	24.492	-0.153	-0.153	0.000	0.000	0.000	0.000
97	A	322	LYS	1	0.873	0.956	23.588	0.154	0.154	0.000	0.000	0.000	0.000
98	A	338	GLU	-1	-0.818	-0.883	12.808	-0.319	-0.319	0.000	0.000	0.000	0.000
99	A	339	ILE	0	-0.030	-0.006	10.717	0.020	0.020	0.000	0.000	0.000	0.000
100	A	340	LYS	1	0.838	0.904	11.223	0.274	0.274	0.000	0.000	0.000	0.000
101	A	341	TYR	0	-0.035	-0.053	5.714	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	342	GLY	0	-0.020	-0.006	12.356	0.063	0.063	0.000	0.000	0.000	0.000
103	A	343	GLU	-1	-0.818	-0.873	15.476	-0.289	-0.289	0.000	0.000	0.000	0.000
104	A	344	SER	0	-0.034	-0.018	14.586	0.032	0.032	0.000	0.000	0.000	0.000
105	A	345	LEU	0	0.018	0.014	16.049	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	346	CYS	0	-0.057	-0.033	14.178	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	347	PHE	0	0.046	0.047	16.370	0.006	0.006	0.000	0.000	0.000	0.000
108	A	348	VAL	0	-0.007	-0.005	14.015	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	349	GLN	0	0.034	0.022	16.198	0.061	0.061	0.000	0.000	0.000	0.000
110	A	350	HIS	0	0.021	0.028	16.110	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	351	VAL	0	-0.042	-0.031	15.466	0.021	0.021	0.000	0.000	0.000	0.000
112	A	352	ALA	0	-0.030	-0.022	18.254	0.017	0.017	0.000	0.000	0.000	0.000
113	A	353	SER	0	0.015	-0.005	21.035	0.010	0.010	0.000	0.000	0.000	0.000
114	A	354	GLY	0	-0.006	0.009	21.501	0.009	0.009	0.000	0.000	0.000	0.000
115	A	355	LEU	0	-0.036	-0.014	21.911	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	356	TRP	0	0.023	0.011	19.911	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	357	LEU	0	-0.022	-0.012	15.673	0.020	0.020	0.000	0.000	0.000	0.000
118	A	358	THR	0	-0.060	-0.065	19.655	0.003	0.003	0.000	0.000	0.000	0.000
119	A	359	TYR	0	-0.060	-0.047	22.345	0.022	0.022	0.000	0.000	0.000	0.000
120	A	373	LYS	1	0.874	0.950	24.287	0.067	0.067	0.000	0.000	0.000	0.000
121	A	374	LYS	1	0.846	0.914	24.973	0.151	0.151	0.000	0.000	0.000	0.000
122	A	375	LYS	1	0.946	0.973	23.206	0.083	0.083	0.000	0.000	0.000	0.000
123	A	376	ALA	0	-0.005	0.007	19.944	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	377	ILE	0	-0.045	-0.049	21.946	0.014	0.014	0.000	0.000	0.000	0.000
125	A	378	LEU	0	0.020	0.008	18.644	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	379	HIS	0	0.045	0.023	22.470	0.015	0.015	0.000	0.000	0.000	0.000
127	A	380	GLN	0	0.046	0.002	24.805	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	381	GLU	-1	-0.935	-0.947	27.139	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	382	GLY	0	-0.048	-0.014	25.624	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	383	HIS	1	0.851	0.912	25.635	0.143	0.143	0.000	0.000	0.000	0.000
131	A	384	MET	0	0.070	0.027	25.841	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	385	ASP	-1	-0.809	-0.863	25.069	-0.173	-0.173	0.000	0.000	0.000	0.000
133	A	386	ASP	-1	-0.724	-0.839	21.443	-0.197	-0.197	0.000	0.000	0.000	0.000
134	A	387	ALA	0	-0.053	-0.005	19.294	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	388	LEU	0	-0.002	-0.015	15.388	0.008	0.008	0.000	0.000	0.000	0.000
136	A	389	PHE	0	0.028	0.022	15.639	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	390	LEU	0	-0.013	-0.004	8.894	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	391	THR	0	0.023	0.002	11.978	0.041	0.041	0.000	0.000	0.000	0.000
139	A	392	ARG	1	0.879	0.942	8.847	0.609	0.609	0.000	0.000	0.000	0.000
140	A	393	CYS	0	-0.016	0.016	10.990	0.078	0.078	0.000	0.000	0.000	0.000
141	A	394	GLN	0	0.065	0.023	12.526	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	395	GLN	0	-0.006	-0.025	12.447	0.033	0.033	0.000	0.000	0.000	0.000
143	A	396	GLU	-1	-0.768	-0.844	13.537	0.050	0.050	0.000	0.000	0.000	0.000
144	A	397	GLU	-1	-0.702	-0.837	14.369	-0.172	-0.172	0.000	0.000	0.000	0.000
145	A	398	SER	0	-0.046	-0.025	9.654	0.036	0.036	0.000	0.000	0.000	0.000
146	A	399	GLN	0	-0.021	-0.025	11.763	0.110	0.110	0.000	0.000	0.000	0.000
147	A	400	ALA	0	0.081	0.043	13.719	0.064	0.064	0.000	0.000	0.000	0.000
148	A	401	ALA	0	0.005	0.003	11.724	0.027	0.027	0.000	0.000	0.000	0.000
149	A	402	ARG	1	0.910	0.945	8.340	-0.526	-0.526	0.000	0.000	0.000	0.000
150	A	403	MET	0	0.008	0.012	12.267	0.038	0.038	0.000	0.000	0.000	0.000
151	A	404	ILE	0	0.034	0.024	15.955	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	405	HIS	0	-0.030	-0.012	11.802	0.090	0.090	0.000	0.000	0.000	0.000
153	A	406	SER	0	-0.019	-0.015	15.009	0.006	0.006	0.000	0.000	0.000	0.000
154	A	407	THR	0	0.036	0.024	16.352	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	408	ALA	0	0.038	0.022	18.435	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	409	GLY	0	-0.023	0.000	18.357	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	410	LEU	0	-0.038	-0.016	19.265	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	411	TYR	0	0.050	-0.013	21.820	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	412	ASN	0	0.001	-0.006	22.057	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	413	GLN	0	-0.074	-0.018	22.080	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	414	PHE	0	0.037	0.004	24.933	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	415	ILE	0	0.037	0.016	27.019	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	416	LYS	1	0.964	0.978	25.478	-0.160	-0.160	0.000	0.000	0.000	0.000
164	A	417	GLY	0	-0.020	-0.012	29.050	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	418	LEU	0	0.000	-0.006	30.842	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	419	ASP	-1	-0.808	-0.882	32.106	0.076	0.076	0.000	0.000	0.000	0.000
167	A	420	SER	0	-0.094	-0.038	32.383	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	421	PHE	0	0.008	-0.008	34.943	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	422	SER	0	0.023	0.039	37.301	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	423	GLY	0	0.027	0.015	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	424	LYS	1	0.803	0.890	37.713	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	425	PRO	0	0.023	0.028	41.967	0.004	0.004	0.000	0.000	0.000	0.000
173	A	435	ALA	0	-0.007	-0.015	30.599	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	436	LEU	0	0.016	0.016	29.650	0.011	0.011	0.000	0.000	0.000	0.000
175	A	437	PRO	0	0.003	0.014	25.762	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	438	ILE	0	0.045	0.006	27.603	0.008	0.008	0.000	0.000	0.000	0.000
177	A	439	GLU	-1	-0.879	-0.925	27.786	0.183	0.183	0.000	0.000	0.000	0.000
178	A	440	ALA	0	-0.006	-0.003	23.426	0.005	0.005	0.000	0.000	0.000	0.000
179	A	441	VAL	0	-0.018	-0.021	24.892	0.009	0.009	0.000	0.000	0.000	0.000
180	A	442	ILE	0	0.036	0.023	26.682	0.000	0.000	0.000	0.000	0.000	0.000
181	A	443	LEU	0	0.032	0.004	24.686	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	444	SER	0	-0.056	-0.006	22.257	0.000	0.000	0.000	0.000	0.000	0.000
183	A	445	LEU	0	-0.002	-0.016	24.158	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	446	GLN	0	0.001	0.001	27.078	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	447	ASP	-1	-0.943	-0.953	21.414	0.217	0.217	0.000	0.000	0.000	0.000
186	A	448	LEU	0	-0.027	-0.034	20.916	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	449	ILE	0	-0.022	-0.012	24.543	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	450	GLY	0	0.044	0.035	27.230	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	451	TYR	0	-0.052	-0.018	18.801	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	452	PHE	0	-0.062	-0.053	22.801	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	453	GLU	-1	-0.886	-0.921	26.843	0.066	0.066	0.000	0.000	0.000	0.000
192	A	454	PRO	0	-0.056	-0.033	28.907	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	455	PRO	0	-0.028	-0.011	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	464	LYS	1	0.980	0.983	31.957	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	465	GLN	0	0.097	0.024	31.570	0.001	0.001	0.000	0.000	0.000	0.000
196	A	466	SER	0	0.005	-0.007	26.691	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	467	LYS	1	0.977	0.994	26.802	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	468	LEU	0	0.055	0.019	27.566	0.004	0.004	0.000	0.000	0.000	0.000
199	A	469	ARG	1	0.905	0.959	27.124	0.037	0.037	0.000	0.000	0.000	0.000
200	A	470	SER	0	-0.017	-0.026	22.431	0.003	0.003	0.000	0.000	0.000	0.000
201	A	471	LEU	0	0.003	0.015	23.778	0.002	0.002	0.000	0.000	0.000	0.000
202	A	472	ARG	1	0.996	0.995	25.893	0.011	0.011	0.000	0.000	0.000	0.000
203	A	473	ASN	0	-0.083	-0.043	20.589	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	474	ARG	1	0.836	0.922	20.231	-0.061	-0.061	0.000	0.000	0.000	0.000
205	A	475	GLN	0	0.001	-0.011	22.363	0.003	0.003	0.000	0.000	0.000	0.000
206	A	476	SER	0	0.040	0.024	24.219	0.003	0.003	0.000	0.000	0.000	0.000
207	A	477	LEU	0	-0.071	-0.031	17.943	0.001	0.001	0.000	0.000	0.000	0.000
208	A	478	PHE	0	0.041	0.008	19.168	0.009	0.009	0.000	0.000	0.000	0.000
209	A	479	GLN	0	-0.054	-0.030	22.039	0.001	0.001	0.000	0.000	0.000	0.000
210	A	480	GLU	-1	-0.881	-0.939	22.074	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	481	GLU	-1	-0.840	-0.867	17.734	0.044	0.044	0.000	0.000	0.000	0.000
212	A	482	GLY	0	0.034	0.018	21.376	0.016	0.016	0.000	0.000	0.000	0.000
213	A	483	MET	0	-0.038	-0.026	20.665	0.017	0.017	0.000	0.000	0.000	0.000
214	A	484	LEU	0	0.015	0.015	24.566	0.006	0.006	0.000	0.000	0.000	0.000
215	A	485	SER	0	0.067	0.035	27.463	0.001	0.001	0.000	0.000	0.000	0.000
216	A	486	LEU	0	0.002	0.023	22.782	0.003	0.003	0.000	0.000	0.000	0.000
217	A	487	VAL	0	0.024	0.010	26.631	0.004	0.004	0.000	0.000	0.000	0.000
218	A	488	LEU	0	0.023	0.003	28.799	0.000	0.000	0.000	0.000	0.000	0.000
219	A	489	ASN	0	-0.008	-0.006	29.365	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	490	CYS	0	-0.075	-0.030	28.581	0.005	0.005	0.000	0.000	0.000	0.000
221	A	491	ILE	0	-0.018	-0.008	31.439	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	492	ASP	-1	-0.886	-0.953	34.480	0.052	0.052	0.000	0.000	0.000	0.000
223	A	493	ARG	1	0.751	0.853	31.800	-0.082	-0.082	0.000	0.000	0.000	0.000
224	A	494	LEU	0	-0.021	-0.012	33.367	0.000	0.000	0.000	0.000	0.000	0.000
225	A	495	ASN	0	-0.016	-0.026	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	496	VAL	0	-0.041	0.004	38.999	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	497	TYR	0	-0.063	-0.017	38.913	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	498	THR	0	0.003	-0.003	42.867	0.001	0.001	0.000	0.000	0.000	0.000
229	A	499	THR	0	-0.022	-0.022	45.105	0.000	0.000	0.000	0.000	0.000	0.000
230	A	500	ALA	0	0.058	0.028	42.249	0.001	0.001	0.000	0.000	0.000	0.000
231	A	501	ALA	0	0.029	0.007	43.280	0.002	0.002	0.000	0.000	0.000	0.000
232	A	502	HIS	0	0.010	0.023	45.182	0.001	0.001	0.000	0.000	0.000	0.000
233	A	503	PHE	0	0.030	-0.008	35.735	0.002	0.002	0.000	0.000	0.000	0.000
234	A	504	ALA	0	-0.002	-0.005	41.477	0.003	0.003	0.000	0.000	0.000	0.000
235	A	505	GLU	-1	-0.931	-0.951	42.926	0.052	0.052	0.000	0.000	0.000	0.000
236	A	506	TYR	0	-0.096	-0.048	40.614	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	507	ALA	0	-0.035	-0.005	37.185	0.004	0.004	0.000	0.000	0.000	0.000
238	A	508	GLY	0	0.009	-0.004	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	509	GLU	-1	-0.883	-0.961	39.313	0.064	0.064	0.000	0.000	0.000	0.000
240	A	510	GLU	-1	-0.945	-0.971	36.454	0.107	0.107	0.000	0.000	0.000	0.000
241	A	511	ALA	0	-0.033	-0.017	35.558	0.004	0.004	0.000	0.000	0.000	0.000
242	A	512	ALA	0	-0.027	-0.009	36.839	0.001	0.001	0.000	0.000	0.000	0.000
243	A	513	GLU	-1	-0.929	-0.956	38.990	0.080	0.080	0.000	0.000	0.000	0.000
244	A	514	SER	0	-0.020	-0.018	34.623	0.002	0.002	0.000	0.000	0.000	0.000
245	A	515	TRP	0	-0.037	-0.009	35.956	0.002	0.002	0.000	0.000	0.000	0.000
246	A	516	LYS	1	0.892	0.945	37.210	-0.065	-0.065	0.000	0.000	0.000	0.000
247	A	517	GLU	-1	-0.855	-0.944	34.076	0.103	0.103	0.000	0.000	0.000	0.000
248	A	518	ILE	0	0.036	0.019	31.564	0.002	0.002	0.000	0.000	0.000	0.000
249	A	519	VAL	0	0.022	0.010	33.458	0.000	0.000	0.000	0.000	0.000	0.000
250	A	520	ASN	0	-0.033	-0.022	35.652	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	521	LEU	0	0.046	0.033	30.983	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	522	LEU	0	0.005	0.010	29.389	0.001	0.001	0.000	0.000	0.000	0.000
253	A	523	TYR	0	0.020	-0.004	31.916	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	524	GLU	-1	-0.934	-0.959	32.879	0.067	0.067	0.000	0.000	0.000	0.000
255	A	525	LEU	0	-0.018	0.003	25.565	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	526	LEU	0	-0.002	0.003	29.513	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	527	ALA	0	-0.001	-0.004	31.326	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	528	SER	0	-0.063	-0.055	29.560	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	529	LEU	0	-0.024	-0.003	24.882	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	530	ILE	0	-0.016	-0.001	28.870	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	531	ARG	1	0.918	0.978	32.078	-0.058	-0.058	0.000	0.000	0.000	0.000
262	A	532	GLY	0	-0.017	-0.003	32.033	-0.006	-0.006	0.000	0.000	0.000	0.000

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