FMO DATABASE

FMODB ID: ZYR9N

Calculation Name: 4JKQ-A-Xray318

Preferred Name: Ryanodine receptor 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JKQ

Chain ID: A

ChEMBL ID: CHEMBL4403

UniProt ID: Q92736

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	505
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9778598.164845
FMO2-HF: Nuclear repulsion	9580735.657904
FMO2-HF: Total energy	-197862.506941
FMO2-MP2: Total energy	-198437.784881

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:9:ACE )

Summations of interaction energy for fragment #1(A:9:ACE )

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.
1.193	2.359	-0.006	-0.6	-0.56	-0.002

Interaction energy analysis for fragmet #1(A:9:ACE )

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 : -0.026

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	11	ILE	0	-0.012	0.012	3.839	0.850	2.016	-0.006	-0.600	-0.560	-0.002
4	A	12	GLN	0	0.025	0.005	5.472	0.481	0.481	0.000	0.000	0.000	0.000
5	A	13	PHE	0	-0.013	-0.009	7.435	0.020	0.020	0.000	0.000	0.000	0.000
6	A	14	LEU	0	0.065	0.041	10.702	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.922	0.956	8.777	-0.331	-0.331	0.000	0.000	0.000	0.000
8	A	16	THR	0	-0.009	0.000	15.847	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	17	ASH	0	-0.064	-0.027	18.890	0.007	0.007	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.813	-0.885	14.822	0.064	0.064	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-0.879	-0.944	18.181	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.031	-0.025	17.655	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	21	VAL	0	0.012	0.007	19.946	0.005	0.005	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.023	0.007	20.997	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	23	GLN	0	0.005	-0.004	20.653	0.006	0.006	0.000	0.000	0.000	0.000
16	A	24	CYS	0	0.058	0.054	24.121	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.058	-0.040	25.596	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	26	ALA	0	0.042	0.027	28.116	0.006	0.006	0.000	0.000	0.000	0.000
19	A	27	THR	0	-0.011	-0.032	31.896	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.001	0.011	33.896	0.005	0.005	0.000	0.000	0.000	0.000
21	A	29	HIS	0	0.000	-0.012	36.798	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.908	0.941	38.363	0.050	0.050	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.864	-0.898	34.118	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	32	GLN	0	-0.013	-0.009	28.996	0.007	0.007	0.000	0.000	0.000	0.000
25	A	33	GLN	0	0.016	0.019	29.557	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.938	0.964	20.905	0.159	0.159	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.036	0.010	26.827	0.000	0.000	0.000	0.000	0.000	0.000
28	A	36	CYS	0	-0.025	-0.008	24.957	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.039	0.017	26.747	0.004	0.004	0.000	0.000	0.000	0.000
30	A	38	ALA	0	0.005	-0.003	28.226	0.000	0.000	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.045	0.002	30.867	0.003	0.003	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.831	-0.903	33.101	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	41	GLY	0	-0.006	-0.015	35.821	0.002	0.002	0.000	0.000	0.000	0.000
34	A	42	PHE	0	-0.036	-0.028	36.840	0.001	0.001	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.022	0.005	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	44	ASN	0	-0.017	-0.040	39.879	0.001	0.001	0.000	0.000	0.000	0.000
37	A	45	ARG	1	0.814	0.923	38.387	0.006	0.006	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.026	0.032	37.369	0.000	0.000	0.000	0.000	0.000	0.000
39	A	47	CYS	0	-0.041	0.002	32.689	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	48	PHE	0	-0.019	0.002	33.892	0.000	0.000	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.034	-0.020	30.532	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.782	-0.870	29.578	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.063	-0.032	29.011	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	52	THR	0	0.050	-0.013	24.640	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	SER	0	-0.033	-0.019	26.178	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	54	ASN	0	0.021	0.011	27.208	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.043	0.037	25.589	0.003	0.003	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.950	0.978	28.098	0.109	0.109	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.058	-0.034	29.428	0.005	0.005	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.034	0.021	31.958	0.004	0.004	0.000	0.000	0.000	0.000
51	A	59	PRO	0	-0.055	-0.011	29.615	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	60	PRO	0	0.000	0.012	26.772	0.005	0.005	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.845	-0.915	28.848	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	62	LEU	0	0.034	-0.004	23.131	0.000	0.000	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.070	-0.062	26.659	0.005	0.005	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.026	-0.013	28.607	0.004	0.004	0.000	0.000	0.000	0.000
57	A	65	CYS	0	-0.021	0.001	25.928	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.055	-0.006	23.009	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	67	PHE	0	0.018	0.012	23.760	0.008	0.008	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.004	0.008	22.156	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.020	-0.004	18.138	0.001	0.001	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.824	-0.870	22.046	0.038	0.038	0.000	0.000	0.000	0.000
63	A	71	GLN	0	0.009	-0.006	24.498	0.016	0.016	0.000	0.000	0.000	0.000
64	A	72	SER	0	0.023	-0.004	21.355	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.065	-0.011	23.260	0.014	0.014	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.037	-0.036	24.348	0.001	0.001	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.081	0.042	26.556	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.952	0.968	26.401	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.067	-0.026	29.491	0.001	0.001	0.000	0.000	0.000	0.000
70	A	78	LEU	0	0.041	0.015	31.557	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	79	NME	0	0.042	0.045	35.123	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	106	ACE	0	0.021	-0.036	23.376	0.001	0.001	0.000	0.000	0.000	0.000
73	A	107	GLY	0	0.091	0.043	22.610	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	108	GLY	0	-0.068	-0.033	22.794	0.005	0.005	0.000	0.000	0.000	0.000
75	A	109	GLY	0	-0.024	-0.011	20.984	0.007	0.007	0.000	0.000	0.000	0.000
76	A	110	HIS	0	0.023	0.019	16.488	0.018	0.018	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.962	0.993	16.450	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.047	-0.037	13.043	0.023	0.023	0.000	0.000	0.000	0.000
79	A	113	LEU	0	0.025	0.008	15.815	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.056	-0.028	16.283	0.013	0.013	0.000	0.000	0.000	0.000
81	A	115	TYR	0	-0.019	-0.032	16.357	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	116	GLY	0	0.065	0.024	20.540	0.010	0.010	0.000	0.000	0.000	0.000
83	A	117	HIS	0	-0.076	-0.027	20.104	0.002	0.002	0.000	0.000	0.000	0.000
84	A	118	ALA	0	0.042	0.015	23.984	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	119	ILE	0	-0.055	-0.045	22.076	0.008	0.008	0.000	0.000	0.000	0.000
86	A	120	LEU	0	0.025	0.029	25.406	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.009	-0.016	23.436	0.002	0.002	0.000	0.000	0.000	0.000
88	A	122	ARG	1	0.940	0.967	25.854	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	123	HIS	0	-0.018	0.010	26.925	0.001	0.001	0.000	0.000	0.000	0.000
90	A	124	SER	0	-0.012	-0.022	25.120	0.005	0.005	0.000	0.000	0.000	0.000
91	A	125	TYR	0	-0.055	-0.012	28.100	0.002	0.002	0.000	0.000	0.000	0.000
92	A	126	SER	0	-0.043	-0.043	31.260	0.003	0.003	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.011	-0.006	31.918	0.001	0.001	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.049	-0.010	33.011	0.003	0.003	0.000	0.000	0.000	0.000
95	A	129	TYR	0	0.021	-0.028	29.437	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	130	LEU	0	-0.002	0.013	28.404	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	131	CYS	0	-0.018	-0.002	31.577	0.004	0.004	0.000	0.000	0.000	0.000
98	A	132	CYS	0	-0.007	0.017	34.436	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	133	LEU	0	-0.027	-0.009	36.242	0.003	0.003	0.000	0.000	0.000	0.000
100	A	134	SER	0	0.029	-0.002	39.726	0.000	0.000	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.102	-0.065	42.925	0.000	0.000	0.000	0.000	0.000	0.000
102	A	136	SER	0	0.063	0.008	42.885	0.000	0.000	0.000	0.000	0.000	0.000
103	A	137	ARG	1	0.859	0.934	43.840	0.014	0.014	0.000	0.000	0.000	0.000
104	A	138	SER	0	0.070	0.021	42.227	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	139	SER	0	-0.029	-0.022	44.649	0.001	0.001	0.000	0.000	0.000	0.000
106	A	140	THR	0	-0.043	-0.021	43.106	0.000	0.000	0.000	0.000	0.000	0.000
107	A	141	ASP	-1	-0.801	-0.899	41.050	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	142	LYS	1	0.927	0.973	44.176	0.014	0.014	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.063	-0.033	43.354	0.002	0.002	0.000	0.000	0.000	0.000
110	A	144	ALA	0	0.020	0.041	39.848	0.001	0.001	0.000	0.000	0.000	0.000
111	A	145	PHE	0	-0.044	-0.016	39.153	0.002	0.002	0.000	0.000	0.000	0.000
112	A	146	ASP	-1	-0.758	-0.855	38.736	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	147	VAL	0	0.004	-0.003	32.751	0.002	0.002	0.000	0.000	0.000	0.000
114	A	148	GLY	0	0.042	-0.002	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	149	LEU	0	-0.094	-0.030	31.925	0.002	0.002	0.000	0.000	0.000	0.000
116	A	150	GLN	0	0.000	-0.026	35.270	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	151	GLU	-1	-0.921	-0.972	35.539	0.005	0.005	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.873	-0.897	36.926	0.012	0.012	0.000	0.000	0.000	0.000
119	A	153	THR	0	0.020	-0.001	33.678	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	154	THR	0	-0.061	-0.057	35.706	0.003	0.003	0.000	0.000	0.000	0.000
121	A	155	GLY	0	-0.014	0.001	38.000	0.001	0.001	0.000	0.000	0.000	0.000
122	A	156	GLU	-1	-0.876	-0.958	35.107	0.016	0.016	0.000	0.000	0.000	0.000
123	A	157	ALA	0	-0.025	-0.016	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	158	CYS	0	0.010	0.009	32.301	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	159	TRP	0	-0.038	-0.002	27.373	0.004	0.004	0.000	0.000	0.000	0.000
126	A	160	TRP	0	0.028	0.002	27.312	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	161	THR	0	-0.019	0.008	26.457	0.004	0.004	0.000	0.000	0.000	0.000
128	A	162	ILE	0	-0.004	0.007	20.444	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	163	HIS	0	0.022	-0.007	23.704	0.007	0.007	0.000	0.000	0.000	0.000
130	A	164	PRO	0	-0.001	-0.009	21.237	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	165	ALA	0	0.050	0.053	21.616	0.001	0.001	0.000	0.000	0.000	0.000
132	A	166	SER	0	-0.018	-0.017	20.819	0.001	0.001	0.000	0.000	0.000	0.000
133	A	167	LYS	1	0.954	0.951	22.377	0.025	0.025	0.000	0.000	0.000	0.000
134	A	168	GLN	0	-0.028	-0.004	17.583	0.003	0.003	0.000	0.000	0.000	0.000
135	A	169	ARG	1	0.782	0.895	13.105	0.110	0.110	0.000	0.000	0.000	0.000
136	A	170	SER	0	0.009	0.009	18.774	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	171	GLU	-1	-0.917	-0.966	19.833	0.040	0.040	0.000	0.000	0.000	0.000
138	A	172	GLY	0	-0.032	-0.010	20.199	0.006	0.006	0.000	0.000	0.000	0.000
139	A	173	GLU	-1	-0.911	-0.960	15.586	0.043	0.043	0.000	0.000	0.000	0.000
140	A	174	LYS	1	0.898	0.944	10.354	-0.408	-0.408	0.000	0.000	0.000	0.000
141	A	175	VAL	0	0.012	0.015	13.940	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.874	0.927	9.732	0.135	0.135	0.000	0.000	0.000	0.000
143	A	177	VAL	0	0.011	-0.006	11.148	0.003	0.003	0.000	0.000	0.000	0.000
144	A	178	GLY	0	-0.046	-0.020	12.666	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	179	ASP	-1	-0.738	-0.814	14.888	-0.125	-0.125	0.000	0.000	0.000	0.000
146	A	180	ASP	-1	-0.931	-0.969	16.618	-0.124	-0.124	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.087	-0.060	18.333	0.014	0.014	0.000	0.000	0.000	0.000
148	A	182	ILE	0	0.019	0.022	22.065	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	183	LEU	0	-0.008	-0.018	23.602	0.006	0.006	0.000	0.000	0.000	0.000
150	A	184	VAL	0	0.010	0.016	27.105	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	185	SER	0	-0.006	0.002	30.241	0.005	0.005	0.000	0.000	0.000	0.000
152	A	186	VAL	0	0.007	-0.019	30.851	0.001	0.001	0.000	0.000	0.000	0.000
153	A	187	SER	0	0.008	0.023	33.467	0.000	0.000	0.000	0.000	0.000	0.000
154	A	188	SER	0	-0.021	-0.034	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.914	-0.959	34.843	0.001	0.001	0.000	0.000	0.000	0.000
156	A	190	ARG	1	0.817	0.920	35.241	0.007	0.007	0.000	0.000	0.000	0.000
157	A	191	TYR	0	-0.017	-0.020	30.129	0.001	0.001	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.009	0.015	27.686	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	HIS	0	-0.063	-0.037	30.410	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	194	LEU	0	-0.006	-0.007	31.509	0.000	0.000	0.000	0.000	0.000	0.000
161	A	195	SER	0	-0.009	0.006	33.429	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	TYR	0	0.021	-0.008	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.060	0.040	39.278	0.002	0.002	0.000	0.000	0.000	0.000
164	A	198	ASN	0	-0.067	-0.062	42.212	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	199	GLY	0	-0.019	0.025	44.857	0.000	0.000	0.000	0.000	0.000	0.000
166	A	200	SER	0	-0.016	-0.035	39.970	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	201	LEU	0	-0.021	-0.002	34.202	0.000	0.000	0.000	0.000	0.000	0.000
168	A	202	HIS	0	-0.008	0.003	36.509	0.000	0.000	0.000	0.000	0.000	0.000
169	A	203	VAL	0	0.003	-0.003	31.925	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	204	ASP	-1	-0.851	-0.921	34.828	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	205	ALA	0	0.042	0.026	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.038	0.015	35.467	0.002	0.002	0.000	0.000	0.000	0.000
173	A	207	PHE	0	0.006	-0.003	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	208	GLN	0	-0.036	-0.004	35.586	0.001	0.001	0.000	0.000	0.000	0.000
175	A	209	GLN	0	-0.005	-0.001	29.589	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	210	THR	0	-0.012	-0.015	28.456	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	211	LEU	0	-0.022	0.005	24.244	0.003	0.003	0.000	0.000	0.000	0.000
178	A	212	TRP	0	-0.020	-0.031	24.009	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	213	SER	0	0.008	0.022	18.885	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	214	VAL	0	0.019	0.006	17.069	0.007	0.007	0.000	0.000	0.000	0.000
181	A	215	ALA	0	-0.049	-0.028	16.306	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	216	PRO	0	0.021	0.018	12.675	0.026	0.026	0.000	0.000	0.000	0.000
183	A	217	ILE	0	-0.011	-0.010	15.776	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	218	SER	0	0.012	-0.001	16.642	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	219	SER	0	0.053	0.027	13.537	0.012	0.012	0.000	0.000	0.000	0.000
186	A	220	GLY	0	0.058	0.024	15.634	0.000	0.000	0.000	0.000	0.000	0.000
187	A	221	SER	0	-0.144	-0.073	14.685	0.018	0.018	0.000	0.000	0.000	0.000
188	A	222	GLU	-1	-0.963	-0.976	13.026	0.026	0.026	0.000	0.000	0.000	0.000
189	A	223	ALA	0	0.004	0.012	16.950	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	224	ALA	0	0.043	0.011	20.604	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	225	GLN	0	-0.023	-0.031	20.837	0.004	0.004	0.000	0.000	0.000	0.000
192	A	226	GLY	0	0.010	0.010	24.900	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	227	TYR	0	-0.010	-0.012	23.050	0.000	0.000	0.000	0.000	0.000	0.000
194	A	228	LEU	0	-0.017	-0.005	24.934	0.000	0.000	0.000	0.000	0.000	0.000
195	A	229	ILE	0	0.034	0.024	21.091	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	230	GLY	0	-0.030	-0.024	21.696	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	231	GLY	0	0.004	-0.003	23.165	0.004	0.004	0.000	0.000	0.000	0.000
198	A	232	ASP	-1	-0.808	-0.889	25.916	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	233	VAL	0	-0.057	-0.033	27.994	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	234	LEU	0	-0.038	-0.018	29.531	0.004	0.004	0.000	0.000	0.000	0.000
201	A	235	ARG	1	0.857	0.898	33.329	0.009	0.009	0.000	0.000	0.000	0.000
202	A	236	LEU	0	-0.005	-0.002	33.863	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	LEU	0	0.041	0.009	36.647	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	HIS	1	0.838	0.928	38.632	0.018	0.018	0.000	0.000	0.000	0.000
205	A	239	GLY	0	0.032	0.001	40.169	0.001	0.001	0.000	0.000	0.000	0.000
206	A	240	HIS	0	0.008	-0.002	40.382	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	MET	0	-0.045	-0.007	44.266	0.000	0.000	0.000	0.000	0.000	0.000
208	A	242	ASP	-1	-0.949	-0.944	44.658	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	243	GLU	-1	-0.755	-0.853	43.959	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	244	CYS	0	-0.065	-0.042	40.437	0.000	0.000	0.000	0.000	0.000	0.000
211	A	245	LEU	0	0.009	0.009	37.831	0.000	0.000	0.000	0.000	0.000	0.000
212	A	246	THR	0	-0.019	-0.022	40.582	0.000	0.000	0.000	0.000	0.000	0.000
213	A	247	VAL	0	0.021	0.011	42.376	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	248	PRO	0	-0.008	0.007	45.135	0.002	0.002	0.000	0.000	0.000	0.000
215	A	249	SER	0	0.056	0.018	47.975	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	250	GLY	0	0.017	0.013	49.392	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	251	GLU	-1	-0.936	-0.972	49.904	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	252	HIS	0	-0.033	-0.011	52.558	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	253	GLY	0	0.026	0.005	53.458	0.000	0.000	0.000	0.000	0.000	0.000
220	A	254	GLU	-1	-0.889	-0.955	49.698	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	255	GLU	-1	-0.957	-0.994	48.554	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	256	GLN	0	-0.009	0.004	49.232	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	257	ARG	1	0.786	0.888	46.175	0.018	0.018	0.000	0.000	0.000	0.000
224	A	258	ARG	1	0.942	0.971	44.682	0.031	0.031	0.000	0.000	0.000	0.000
225	A	259	THR	0	-0.014	0.006	44.263	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	260	VAL	0	0.044	0.013	40.923	0.000	0.000	0.000	0.000	0.000	0.000
227	A	261	HIS	0	-0.081	-0.051	44.246	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	262	TYR	0	-0.001	-0.004	40.346	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	263	GLU	-1	-0.778	-0.893	45.137	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	264	GLY	0	0.097	0.055	45.988	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	GLY	0	0.035	0.015	48.055	0.000	0.000	0.000	0.000	0.000	0.000
232	A	266	ALA	0	0.031	-0.002	47.508	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	VAL	0	0.045	0.039	44.818	0.000	0.000	0.000	0.000	0.000	0.000
234	A	268	SER	0	-0.017	-0.003	42.988	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	269	VAL	0	-0.049	-0.022	42.158	0.000	0.000	0.000	0.000	0.000	0.000
236	A	270	HIS	0	0.032	0.020	43.927	0.000	0.000	0.000	0.000	0.000	0.000
237	A	271	ALA	0	0.060	0.023	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	272	ARG	1	0.823	0.916	40.867	0.013	0.013	0.000	0.000	0.000	0.000
239	A	273	SER	0	0.029	0.030	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.062	-0.013	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	275	TRP	0	-0.008	-0.023	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	276	ARG	1	0.863	0.928	26.622	0.047	0.047	0.000	0.000	0.000	0.000
243	A	277	LEU	0	0.008	0.019	25.375	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	278	GLU	-1	-0.832	-0.916	26.043	-0.057	-0.057	0.000	0.000	0.000	0.000
245	A	279	THR	0	0.049	0.021	20.746	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	280	LEU	0	-0.010	-0.008	23.268	0.001	0.001	0.000	0.000	0.000	0.000
247	A	281	ARG	1	0.907	0.953	17.352	0.250	0.250	0.000	0.000	0.000	0.000
248	A	282	VAL	0	0.068	0.039	19.629	0.009	0.009	0.000	0.000	0.000	0.000
249	A	283	ALA	0	-0.021	-0.018	14.685	0.010	0.010	0.000	0.000	0.000	0.000
250	A	284	TRP	0	-0.033	-0.021	10.821	0.008	0.008	0.000	0.000	0.000	0.000
251	A	285	SER	0	-0.078	-0.032	16.483	0.017	0.017	0.000	0.000	0.000	0.000
252	A	286	GLY	0	0.040	0.029	19.129	0.010	0.010	0.000	0.000	0.000	0.000
253	A	287	SER	0	-0.009	-0.004	16.326	0.011	0.011	0.000	0.000	0.000	0.000
254	A	288	HIS	0	-0.012	-0.001	17.106	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	289	ILE	0	-0.040	-0.015	18.837	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	290	ARG	1	0.825	0.885	15.443	0.071	0.071	0.000	0.000	0.000	0.000
257	A	291	TRP	0	0.025	0.026	21.717	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	292	GLY	0	0.002	-0.016	22.940	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	293	GLN	0	-0.044	-0.013	19.436	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	294	PRO	0	0.003	0.004	22.423	0.010	0.010	0.000	0.000	0.000	0.000
261	A	295	PHE	0	-0.057	-0.043	24.447	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	296	ARG	1	0.875	0.948	26.920	0.085	0.085	0.000	0.000	0.000	0.000
263	A	297	LEU	0	0.027	0.007	29.571	0.002	0.002	0.000	0.000	0.000	0.000
264	A	298	ARG	1	0.838	0.922	32.325	0.043	0.043	0.000	0.000	0.000	0.000
265	A	299	HIS	0	0.044	0.017	34.225	0.002	0.002	0.000	0.000	0.000	0.000
266	A	300	VAL	0	-0.021	-0.010	34.690	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	301	THR	0	0.051	0.027	37.221	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	THR	0	-0.009	-0.012	40.793	0.000	0.000	0.000	0.000	0.000	0.000
269	A	303	GLY	0	-0.031	-0.034	37.356	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	304	LYS	1	0.903	0.994	37.339	0.028	0.028	0.000	0.000	0.000	0.000
271	A	305	TYR	0	-0.026	-0.018	31.524	0.001	0.001	0.000	0.000	0.000	0.000
272	A	306	LEU	0	0.019	0.017	35.408	0.002	0.002	0.000	0.000	0.000	0.000
273	A	307	SER	0	-0.040	-0.022	35.801	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	308	LEU	0	-0.020	0.002	37.934	0.004	0.004	0.000	0.000	0.000	0.000
275	A	309	MET	0	0.010	0.013	39.729	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	310	GLU	-1	-0.876	-0.952	41.784	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	311	ASP	-1	-0.951	-0.967	44.115	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	312	LYS	1	0.897	0.943	41.173	0.045	0.045	0.000	0.000	0.000	0.000
279	A	313	ASN	0	-0.040	-0.025	44.046	0.000	0.000	0.000	0.000	0.000	0.000
280	A	314	LEU	0	-0.013	-0.015	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	315	LEU	0	0.000	-0.008	41.553	0.003	0.003	0.000	0.000	0.000	0.000
282	A	316	LEU	0	-0.045	-0.002	39.333	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	317	MET	0	-0.013	-0.001	38.742	0.001	0.001	0.000	0.000	0.000	0.000
284	A	318	ASP	-1	-0.879	-0.957	39.018	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	319	LYS	1	0.943	0.964	33.130	0.050	0.050	0.000	0.000	0.000	0.000
286	A	320	GLU	-1	-0.924	-0.980	36.094	-0.055	-0.055	0.000	0.000	0.000	0.000
287	A	321	LYS	1	0.910	0.955	38.398	0.041	0.041	0.000	0.000	0.000	0.000
288	A	322	ALA	0	0.001	0.031	34.610	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	323	ASP	-1	-0.775	-0.902	33.446	-0.071	-0.071	0.000	0.000	0.000	0.000
290	A	324	VAL	0	-0.029	-0.008	28.022	0.001	0.001	0.000	0.000	0.000	0.000
291	A	325	LYS	1	0.940	0.989	31.167	0.065	0.065	0.000	0.000	0.000	0.000
292	A	326	SER	0	0.028	0.028	33.261	0.003	0.003	0.000	0.000	0.000	0.000
293	A	327	THR	0	-0.067	-0.082	32.806	0.003	0.003	0.000	0.000	0.000	0.000
294	A	328	ALA	0	-0.032	0.000	28.902	0.000	0.000	0.000	0.000	0.000	0.000
295	A	329	PHE	0	-0.016	-0.013	29.989	0.003	0.003	0.000	0.000	0.000	0.000
296	A	330	THR	0	-0.015	0.007	26.595	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	331	PHE	0	0.040	0.026	27.262	0.006	0.006	0.000	0.000	0.000	0.000
298	A	332	ARG	1	0.883	0.944	27.619	0.052	0.052	0.000	0.000	0.000	0.000
299	A	333	SER	0	0.031	0.008	28.359	0.006	0.006	0.000	0.000	0.000	0.000
300	A	334	SER	0	-0.015	-0.016	30.233	0.003	0.003	0.000	0.000	0.000	0.000
301	A	335	LYS	1	0.813	0.889	32.983	0.026	0.026	0.000	0.000	0.000	0.000
302	A	336	GLU	-1	-0.879	-0.928	32.953	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.918	0.946	32.626	0.046	0.046	0.000	0.000	0.000	0.000
304	A	338	LEU	0	0.022	0.008	26.065	0.001	0.001	0.000	0.000	0.000	0.000
305	A	339	ASP	-1	-0.920	-0.947	27.589	-0.080	-0.080	0.000	0.000	0.000	0.000
306	A	340	VAL	0	-0.041	-0.025	24.374	0.005	0.005	0.000	0.000	0.000	0.000
307	A	341	GLY	0	-0.018	-0.006	24.234	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	342	VAL	0	-0.005	-0.007	20.219	0.002	0.002	0.000	0.000	0.000	0.000
309	A	343	ARG	1	0.945	0.976	19.587	0.049	0.049	0.000	0.000	0.000	0.000
310	A	344	LYS	1	0.926	0.958	14.528	0.144	0.144	0.000	0.000	0.000	0.000
311	A	345	GLU	-1	-0.773	-0.883	20.155	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	346	VAL	0	-0.042	-0.029	21.604	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	347	ASP	-1	-0.780	-0.891	24.194	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	348	GLY	0	-0.003	-0.002	27.338	0.001	0.001	0.000	0.000	0.000	0.000
315	A	349	MET	0	-0.078	-0.041	27.354	0.004	0.004	0.000	0.000	0.000	0.000
316	A	350	GLY	0	-0.003	-0.004	24.145	0.005	0.005	0.000	0.000	0.000	0.000
317	A	351	THR	0	-0.029	-0.004	22.111	0.005	0.005	0.000	0.000	0.000	0.000
318	A	352	SER	0	-0.028	-0.023	19.227	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	353	GLU	-1	-0.835	-0.906	18.315	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	354	ILE	0	0.000	0.010	22.113	0.002	0.002	0.000	0.000	0.000	0.000
321	A	355	LYS	1	0.898	0.952	25.663	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	356	TYR	0	-0.092	-0.071	27.529	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	357	GLY	0	-0.007	0.002	30.487	0.004	0.004	0.000	0.000	0.000	0.000
324	A	358	ASP	-1	-0.901	-0.960	31.188	0.006	0.006	0.000	0.000	0.000	0.000
325	A	359	SER	0	-0.046	-0.007	29.014	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	360	VAL	0	0.013	0.026	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	361	CYS	0	-0.046	-0.026	30.675	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	362	TYR	0	0.013	0.016	32.223	0.002	0.002	0.000	0.000	0.000	0.000
329	A	363	ILE	0	0.002	0.002	32.354	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	364	GLN	0	-0.016	-0.007	31.267	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	365	HIS	0	0.018	0.014	31.973	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	366	VAL	0	-0.034	-0.025	28.323	0.000	0.000	0.000	0.000	0.000	0.000
333	A	367	ASP	-1	-0.926	-0.969	31.246	-0.073	-0.073	0.000	0.000	0.000	0.000
334	A	368	THR	0	-0.015	-0.016	33.480	0.003	0.003	0.000	0.000	0.000	0.000
335	A	369	GLY	0	0.013	0.016	34.089	0.002	0.002	0.000	0.000	0.000	0.000
336	A	370	LEU	0	-0.061	-0.026	35.102	0.004	0.004	0.000	0.000	0.000	0.000
337	A	371	TRP	0	0.039	0.013	33.163	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	372	LEU	0	0.005	-0.002	37.188	0.002	0.002	0.000	0.000	0.000	0.000
339	A	373	THR	0	-0.056	-0.005	38.921	0.002	0.002	0.000	0.000	0.000	0.000
340	A	374	TYR	0	-0.059	-0.075	42.106	0.000	0.000	0.000	0.000	0.000	0.000
341	A	375	GLN	0	-0.043	-0.043	45.304	0.000	0.000	0.000	0.000	0.000	0.000
342	A	376	SER	0	0.017	0.011	48.914	0.000	0.000	0.000	0.000	0.000	0.000
343	A	377	VAL	0	-0.009	-0.006	52.120	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	378	ASP	-1	-0.915	-0.960	54.875	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	379	NME	0	-0.037	-0.001	57.952	0.001	0.001	0.000	0.000	0.000	0.000
346	A	386	ACE	0	0.003	-0.008	55.924	0.000	0.000	0.000	0.000	0.000	0.000
347	A	387	ILE	0	-0.006	-0.004	51.549	0.001	0.001	0.000	0.000	0.000	0.000
348	A	388	GLN	0	-0.005	0.006	49.636	0.001	0.001	0.000	0.000	0.000	0.000
349	A	389	ARG	1	0.862	0.916	46.438	0.016	0.016	0.000	0.000	0.000	0.000
350	A	390	LYS	1	0.999	1.014	47.292	0.023	0.023	0.000	0.000	0.000	0.000
351	A	391	ALA	0	0.027	0.022	42.270	0.000	0.000	0.000	0.000	0.000	0.000
352	A	392	ILE	0	-0.070	-0.035	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	393	MET	0	0.013	0.028	36.979	0.000	0.000	0.000	0.000	0.000	0.000
354	A	394	HIS	0	-0.008	-0.021	41.155	0.001	0.001	0.000	0.000	0.000	0.000
355	A	395	HIS	0	0.059	0.024	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	396	GLU	-1	-0.943	-0.952	41.103	-0.027	-0.027	0.000	0.000	0.000	0.000
357	A	397	GLY	0	-0.030	-0.010	42.000	0.000	0.000	0.000	0.000	0.000	0.000
358	A	398	HIS	1	0.827	0.905	42.938	0.023	0.023	0.000	0.000	0.000	0.000
359	A	399	MET	0	0.022	-0.003	42.448	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	400	ASP	-1	-0.823	-0.887	41.948	-0.016	-0.016	0.000	0.000	0.000	0.000
361	A	401	ASP	-1	-0.760	-0.873	39.280	-0.026	-0.026	0.000	0.000	0.000	0.000
362	A	402	GLY	0	-0.030	-0.015	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	403	ILE	0	-0.032	-0.017	34.554	0.002	0.002	0.000	0.000	0.000	0.000
364	A	404	SER	0	0.009	0.008	34.739	0.000	0.000	0.000	0.000	0.000	0.000
365	A	405	LEU	0	0.009	0.001	29.575	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	406	SER	0	0.025	0.005	33.394	0.004	0.004	0.000	0.000	0.000	0.000
367	A	407	ARG	1	0.945	0.979	27.655	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	408	SER	0	-0.030	0.004	32.651	0.002	0.002	0.000	0.000	0.000	0.000
369	A	409	GLN	0	0.010	-0.016	33.472	0.002	0.002	0.000	0.000	0.000	0.000
370	A	410	HIS	0	0.015	-0.003	32.364	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	411	GLU	-1	-0.841	-0.920	34.505	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	412	GLU	-1	-0.765	-0.886	37.562	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	413	SER	0	-0.001	0.014	32.909	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	414	ARG	1	0.961	0.978	34.507	0.001	0.001	0.000	0.000	0.000	0.000
375	A	415	THR	0	0.024	0.020	36.784	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	416	ALA	0	0.031	0.016	38.035	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	417	ARG	1	0.815	0.918	33.427	0.027	0.027	0.000	0.000	0.000	0.000
378	A	418	VAL	0	0.008	0.014	37.942	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	419	ILE	0	0.021	0.022	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	420	ARG	1	0.883	0.967	34.703	0.029	0.029	0.000	0.000	0.000	0.000
381	A	421	SER	0	-0.032	-0.030	39.064	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	422	THR	0	-0.014	-0.015	41.408	0.000	0.000	0.000	0.000	0.000	0.000
383	A	423	VAL	0	0.030	0.019	44.891	0.000	0.000	0.000	0.000	0.000	0.000
384	A	424	PHE	0	-0.053	-0.023	41.432	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	425	LEU	0	-0.034	-0.013	44.617	0.000	0.000	0.000	0.000	0.000	0.000
386	A	426	PHE	0	0.055	-0.005	46.069	0.000	0.000	0.000	0.000	0.000	0.000
387	A	427	ASN	0	0.028	0.015	47.469	0.001	0.001	0.000	0.000	0.000	0.000
388	A	428	ARG	1	0.774	0.859	44.271	0.024	0.024	0.000	0.000	0.000	0.000
389	A	429	PHE	0	0.028	0.017	49.434	0.000	0.000	0.000	0.000	0.000	0.000
390	A	430	ILE	0	0.040	0.015	51.928	0.000	0.000	0.000	0.000	0.000	0.000
391	A	431	ARG	1	0.957	0.969	47.392	0.024	0.024	0.000	0.000	0.000	0.000
392	A	432	GLY	0	0.013	0.011	53.230	0.000	0.000	0.000	0.000	0.000	0.000
393	A	433	LEU	0	0.019	-0.012	54.550	0.000	0.000	0.000	0.000	0.000	0.000
394	A	434	ASP	-1	-0.844	-0.883	57.003	-0.016	-0.016	0.000	0.000	0.000	0.000
395	A	435	ALA	0	0.017	0.004	56.657	0.000	0.000	0.000	0.000	0.000	0.000
396	A	436	LEU	0	-0.001	0.007	57.707	0.000	0.000	0.000	0.000	0.000	0.000
397	A	437	SER	0	-0.049	-0.013	60.552	0.001	0.001	0.000	0.000	0.000	0.000
398	A	438	LYS	1	0.838	0.910	60.698	0.016	0.016	0.000	0.000	0.000	0.000
399	A	439	LYS	1	0.889	0.946	63.434	0.013	0.013	0.000	0.000	0.000	0.000
400	A	440	ALA	0	0.011	0.021	58.756	0.000	0.000	0.000	0.000	0.000	0.000
401	A	441	LYS	1	0.971	0.973	59.529	0.018	0.018	0.000	0.000	0.000	0.000
402	A	442	ALA	0	0.121	0.066	58.121	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	443	SER	0	-0.034	-0.009	55.868	0.000	0.000	0.000	0.000	0.000	0.000
404	A	444	THR	0	-0.097	-0.065	54.199	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	445	VAL	0	-0.026	-0.001	53.582	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	446	ASP	-1	-0.815	-0.866	47.946	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	447	LEU	0	0.027	0.006	50.969	0.000	0.000	0.000	0.000	0.000	0.000
408	A	448	PRO	0	-0.006	0.024	47.661	0.001	0.001	0.000	0.000	0.000	0.000
409	A	449	ILE	0	0.033	-0.013	49.494	0.001	0.001	0.000	0.000	0.000	0.000
410	A	450	GLU	-1	-0.907	-0.949	46.965	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	451	SER	0	0.037	0.008	44.454	0.000	0.000	0.000	0.000	0.000	0.000
412	A	452	VAL	0	-0.034	-0.003	46.735	0.001	0.001	0.000	0.000	0.000	0.000
413	A	453	SER	0	0.010	-0.001	49.396	0.001	0.001	0.000	0.000	0.000	0.000
414	A	454	LEU	0	0.004	0.006	43.610	0.001	0.001	0.000	0.000	0.000	0.000
415	A	455	SER	0	0.035	0.005	44.991	0.000	0.000	0.000	0.000	0.000	0.000
416	A	456	LEU	0	-0.048	-0.006	46.150	0.001	0.001	0.000	0.000	0.000	0.000
417	A	457	GLN	0	0.030	0.023	48.111	0.001	0.001	0.000	0.000	0.000	0.000
418	A	458	ASP	-1	-0.744	-0.851	43.425	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	459	LEU	0	-0.070	-0.054	45.365	0.001	0.001	0.000	0.000	0.000	0.000
420	A	460	ILE	0	-0.023	-0.005	46.944	0.001	0.001	0.000	0.000	0.000	0.000
421	A	461	GLY	0	0.025	0.018	46.869	0.001	0.001	0.000	0.000	0.000	0.000
422	A	462	TYR	0	-0.105	-0.068	40.728	0.001	0.001	0.000	0.000	0.000	0.000
423	A	463	PHE	0	-0.006	-0.017	45.556	0.001	0.001	0.000	0.000	0.000	0.000
424	A	464	HIS	0	-0.001	0.018	48.544	0.000	0.000	0.000	0.000	0.000	0.000
425	A	465	PRO	0	-0.041	-0.017	49.189	0.000	0.000	0.000	0.000	0.000	0.000
426	A	466	PRO	0	-0.051	-0.022	49.311	0.000	0.000	0.000	0.000	0.000	0.000
427	A	467	ASP	-1	-0.854	-0.930	50.014	0.008	0.008	0.000	0.000	0.000	0.000
428	A	468	GLU	-1	-0.941	-0.994	52.562	0.007	0.007	0.000	0.000	0.000	0.000
429	A	469	HIS	0	-0.016	-0.004	53.284	0.001	0.001	0.000	0.000	0.000	0.000
430	A	470	LEU	0	-0.012	0.025	47.743	0.001	0.001	0.000	0.000	0.000	0.000
431	A	471	GLU	-1	-0.835	-0.939	49.436	0.014	0.014	0.000	0.000	0.000	0.000
432	A	472	HIS	0	-0.006	-0.013	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	473	GLU	-1	-0.928	-0.972	47.353	0.012	0.012	0.000	0.000	0.000	0.000
434	A	474	ASP	-1	-0.851	-0.926	45.655	0.013	0.013	0.000	0.000	0.000	0.000
435	A	475	LYS	1	0.851	0.918	47.532	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	476	GLN	0	-0.024	-0.013	49.912	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	477	ASN	0	0.004	0.005	43.316	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	478	ARG	1	0.934	0.976	42.488	-0.011	-0.011	0.000	0.000	0.000	0.000
439	A	479	LEU	0	0.020	0.004	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	480	ARG	1	0.910	0.959	45.250	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	481	ALA	0	-0.013	-0.001	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	482	LEU	0	-0.010	-0.003	45.066	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	483	LYS	1	1.018	1.010	47.851	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	484	ASN	0	-0.027	0.004	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	485	ARG	1	0.807	0.894	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	486	GLN	0	-0.009	-0.011	45.827	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	487	ASN	0	-0.013	-0.009	48.306	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	488	LEU	0	-0.022	-0.014	42.293	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	489	PHE	0	0.009	-0.008	44.348	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	490	GLN	0	-0.022	-0.020	48.072	0.000	0.000	0.000	0.000	0.000	0.000
451	A	491	GLU	-1	-0.917	-0.954	48.220	-0.009	-0.009	0.000	0.000	0.000	0.000
452	A	492	GLU	-1	-0.891	-0.939	45.097	-0.018	-0.018	0.000	0.000	0.000	0.000
453	A	493	GLY	0	0.016	0.017	48.534	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	494	MET	0	-0.051	-0.033	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	495	ILE	0	0.040	0.020	51.083	0.000	0.000	0.000	0.000	0.000	0.000
456	A	496	ASN	0	0.035	0.010	54.677	0.001	0.001	0.000	0.000	0.000	0.000
457	A	497	LEU	0	0.017	0.028	49.519	0.000	0.000	0.000	0.000	0.000	0.000
458	A	498	VAL	0	0.006	-0.007	52.482	0.000	0.000	0.000	0.000	0.000	0.000
459	A	499	LEU	0	-0.010	-0.015	54.686	0.000	0.000	0.000	0.000	0.000	0.000
460	A	500	GLU	-1	-0.801	-0.863	55.774	-0.013	-0.013	0.000	0.000	0.000	0.000
461	A	501	CYS	0	-0.081	-0.047	53.744	0.000	0.000	0.000	0.000	0.000	0.000
462	A	502	ILE	0	-0.022	-0.012	56.559	0.000	0.000	0.000	0.000	0.000	0.000
463	A	503	ASP	-1	-0.874	-0.935	59.555	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	504	ARG	1	0.750	0.827	57.788	0.014	0.014	0.000	0.000	0.000	0.000
465	A	505	LEU	0	-0.048	-0.020	56.981	0.000	0.000	0.000	0.000	0.000	0.000
466	A	506	HIS	0	0.018	0.006	61.130	0.001	0.001	0.000	0.000	0.000	0.000
467	A	507	VAL	0	-0.010	0.027	64.069	0.000	0.000	0.000	0.000	0.000	0.000
468	A	508	TYR	0	-0.073	-0.034	62.056	0.000	0.000	0.000	0.000	0.000	0.000
469	A	509	SER	0	0.021	0.007	66.389	0.000	0.000	0.000	0.000	0.000	0.000
470	A	510	SER	0	-0.015	-0.016	67.734	0.000	0.000	0.000	0.000	0.000	0.000
471	A	511	ALA	0	0.078	0.033	63.997	0.000	0.000	0.000	0.000	0.000	0.000
472	A	512	ALA	0	0.015	0.008	64.563	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	513	HIS	0	0.007	0.015	67.003	0.000	0.000	0.000	0.000	0.000	0.000
474	A	514	PHE	0	0.032	0.009	58.000	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	515	ALA	0	-0.002	-0.012	62.403	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	516	ASP	-1	-1.002	-0.982	63.311	-0.011	-0.011	0.000	0.000	0.000	0.000
477	A	517	VAL	0	-0.056	-0.008	62.181	0.000	0.000	0.000	0.000	0.000	0.000
478	A	518	ALA	0	-0.021	-0.027	58.451	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	519	GLY	0	0.005	0.015	58.500	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	520	ARG	1	0.971	0.964	57.971	0.010	0.010	0.000	0.000	0.000	0.000
481	A	521	GLU	-1	-0.935	-0.969	54.319	-0.012	-0.012	0.000	0.000	0.000	0.000
482	A	522	ALA	0	0.030	0.016	56.746	0.000	0.000	0.000	0.000	0.000	0.000
483	A	523	GLY	0	0.001	-0.004	57.637	0.000	0.000	0.000	0.000	0.000	0.000
484	A	524	GLU	-1	-0.964	-1.002	59.222	-0.008	-0.008	0.000	0.000	0.000	0.000
485	A	525	SER	0	-0.005	0.013	55.602	0.001	0.001	0.000	0.000	0.000	0.000
486	A	526	TRP	0	-0.050	-0.004	57.607	0.001	0.001	0.000	0.000	0.000	0.000
487	A	527	LYS	1	0.948	0.967	59.778	0.006	0.006	0.000	0.000	0.000	0.000
488	A	528	SER	0	0.000	-0.002	56.170	0.000	0.000	0.000	0.000	0.000	0.000
489	A	529	ILE	0	0.064	0.028	53.853	0.000	0.000	0.000	0.000	0.000	0.000
490	A	530	LEU	0	0.009	0.009	56.206	0.000	0.000	0.000	0.000	0.000	0.000
491	A	531	ASN	0	-0.018	-0.016	58.780	0.000	0.000	0.000	0.000	0.000	0.000
492	A	532	SER	0	0.033	0.028	53.435	0.001	0.001	0.000	0.000	0.000	0.000
493	A	533	LEU	0	-0.009	-0.002	53.582	0.000	0.000	0.000	0.000	0.000	0.000
494	A	534	TYR	0	-0.050	-0.043	55.835	0.000	0.000	0.000	0.000	0.000	0.000
495	A	535	GLU	-1	-0.913	-0.955	54.590	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	536	LEU	0	-0.008	-0.013	50.280	0.000	0.000	0.000	0.000	0.000	0.000
497	A	537	LEU	0	0.001	-0.004	53.776	0.000	0.000	0.000	0.000	0.000	0.000
498	A	538	ALA	0	-0.024	-0.016	56.095	0.000	0.000	0.000	0.000	0.000	0.000
499	A	539	ALA	0	-0.052	-0.032	52.553	0.001	0.001	0.000	0.000	0.000	0.000
500	A	540	LEU	0	-0.038	-0.014	50.334	0.000	0.000	0.000	0.000	0.000	0.000
501	A	541	ILE	0	0.012	0.006	53.494	0.000	0.000	0.000	0.000	0.000	0.000
502	A	542	ARG	1	0.945	0.978	54.085	0.002	0.002	0.000	0.000	0.000	0.000
503	A	543	GLY	0	-0.030	-0.011	55.428	0.000	0.000	0.000	0.000	0.000	0.000
504	A	544	ASN	0	0.030	0.027	55.206	0.001	0.001	0.000	0.000	0.000	0.000
505	A	545	NME	0	-0.044	-0.010	58.000	0.000	0.000	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:9:ACE )