FMO DATABASE

FMODB ID: M312Z

Calculation Name: 4JKQ-A-Xray372

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: 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:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	499
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9732158.060807
FMO2-HF: Nuclear repulsion	9534808.71405
FMO2-HF: Total energy	-197349.346757
FMO2-MP2: Total energy	-197923.045222

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:10:GLU)

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

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.
-8.742	-7.061	-0.02	-0.845	-0.817	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.992

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	GLN	0	0.025	0.004	3.842	-5.989	-4.308	-0.020	-0.845	-0.817	0.002
4	A	13	PHE	0	-0.016	-0.012	6.520	-1.188	-1.188	0.000	0.000	0.000	0.000
5	A	14	LEU	0	0.067	0.040	9.703	0.179	0.179	0.000	0.000	0.000	0.000
6	A	15	ARG	1	0.917	0.955	8.937	-22.283	-22.283	0.000	0.000	0.000	0.000
7	A	16	THR	0	-0.023	-0.008	15.352	0.117	0.117	0.000	0.000	0.000	0.000
8	A	17	ASP	-1	-0.888	-0.967	18.606	13.232	13.232	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.845	-0.906	14.097	19.304	19.304	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.882	-0.947	17.439	13.519	13.519	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.035	-0.027	16.350	1.492	1.492	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.006	0.004	17.685	-0.977	-0.977	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.027	0.008	18.241	1.029	1.029	0.000	0.000	0.000	0.000
14	A	23	GLN	0	0.000	-0.006	16.170	-1.368	-1.368	0.000	0.000	0.000	0.000
15	A	24	CYS	0	0.056	0.054	19.568	0.323	0.323	0.000	0.000	0.000	0.000
16	A	25	THR	0	-0.053	-0.039	19.397	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.041	0.027	22.196	-0.371	-0.371	0.000	0.000	0.000	0.000
18	A	27	THR	0	-0.012	-0.033	25.858	0.140	0.140	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.001	0.012	27.998	-0.435	-0.435	0.000	0.000	0.000	0.000
20	A	29	HIS	0	0.000	-0.012	30.405	0.039	0.039	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.907	0.939	31.441	-9.411	-9.411	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.866	-0.899	27.143	11.434	11.434	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.013	-0.009	22.144	-0.498	-0.498	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.012	0.017	23.218	0.385	0.385	0.000	0.000	0.000	0.000
25	A	34	LYS	1	0.942	0.965	14.882	-20.073	-20.073	0.000	0.000	0.000	0.000
26	A	35	LEU	0	0.035	0.009	21.054	-0.138	-0.138	0.000	0.000	0.000	0.000
27	A	36	CYS	0	-0.028	-0.007	21.174	0.854	0.854	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.047	0.019	22.949	-0.588	-0.588	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.001	-0.004	25.319	0.283	0.283	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.041	0.000	27.902	-0.285	-0.285	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.829	-0.903	30.948	9.737	9.737	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.006	-0.013	33.666	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	42	PHE	0	-0.037	-0.029	35.374	-0.153	-0.153	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.023	0.005	38.243	0.148	0.148	0.000	0.000	0.000	0.000
35	A	44	ASN	0	-0.019	-0.041	36.952	-0.298	-0.298	0.000	0.000	0.000	0.000
36	A	45	ARG	1	0.817	0.924	36.520	-8.007	-8.007	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.023	0.031	35.255	0.228	0.228	0.000	0.000	0.000	0.000
38	A	47	CYS	0	-0.034	0.005	30.032	0.097	0.097	0.000	0.000	0.000	0.000
39	A	48	PHE	0	-0.026	-0.001	30.622	-0.227	-0.227	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.035	-0.021	26.243	0.433	0.433	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.777	-0.867	25.374	11.381	11.381	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.068	-0.035	24.523	0.813	0.813	0.000	0.000	0.000	0.000
43	A	52	THR	0	0.055	-0.010	19.759	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.036	-0.020	20.292	0.421	0.421	0.000	0.000	0.000	0.000
45	A	54	ASN	0	0.020	0.010	21.362	0.420	0.420	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.050	0.039	19.968	-0.405	-0.405	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.943	0.976	21.947	-13.967	-13.967	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.060	-0.035	23.529	-0.496	-0.496	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.031	0.019	26.312	-0.370	-0.370	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.050	-0.010	24.745	0.525	0.525	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.002	0.013	22.051	-0.394	-0.394	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.850	-0.917	24.857	11.403	11.403	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.035	-0.003	19.757	0.051	0.051	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.070	-0.062	23.867	0.007	0.007	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.031	-0.015	26.361	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.015	0.001	23.081	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	66	THR	0	-0.055	-0.006	21.631	0.708	0.708	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.010	0.008	22.361	-0.814	-0.814	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.013	0.014	21.406	0.787	0.787	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.031	-0.010	17.035	-0.544	-0.544	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.813	-0.863	21.375	11.018	11.018	0.000	0.000	0.000	0.000
62	A	71	GLN	0	0.002	-0.010	24.037	0.086	0.086	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.029	-0.001	20.696	0.502	0.502	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.063	-0.009	22.757	0.062	0.062	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.037	-0.037	24.145	0.296	0.296	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.076	0.040	26.199	-0.153	-0.153	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.947	0.964	26.559	-10.789	-10.789	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.061	-0.018	29.204	-0.225	-0.225	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.082	0.056	31.243	0.029	0.029	0.000	0.000	0.000	0.000
70	A	107	GLY	0	0.095	0.049	22.444	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	108	GLY	0	-0.080	-0.053	22.776	0.364	0.364	0.000	0.000	0.000	0.000
72	A	109	GLY	0	-0.008	-0.004	21.368	-0.158	-0.158	0.000	0.000	0.000	0.000
73	A	110	HIS	0	-0.017	-0.001	16.550	0.421	0.421	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.949	0.986	16.592	-12.246	-12.246	0.000	0.000	0.000	0.000
75	A	112	THR	0	-0.051	-0.039	12.784	0.998	0.998	0.000	0.000	0.000	0.000
76	A	113	LEU	0	0.028	0.009	15.329	-0.705	-0.705	0.000	0.000	0.000	0.000
77	A	114	LEU	0	-0.058	-0.029	15.560	1.175	1.175	0.000	0.000	0.000	0.000
78	A	115	TYR	0	-0.016	-0.034	14.202	-0.897	-0.897	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.041	0.013	19.485	-0.314	-0.314	0.000	0.000	0.000	0.000
80	A	117	HIS	0	-0.069	-0.024	19.751	-0.339	-0.339	0.000	0.000	0.000	0.000
81	A	118	ALA	0	0.049	0.019	23.256	0.177	0.177	0.000	0.000	0.000	0.000
82	A	119	ILE	0	-0.054	-0.045	21.058	0.137	0.137	0.000	0.000	0.000	0.000
83	A	120	LEU	0	0.022	0.027	24.456	-0.319	-0.319	0.000	0.000	0.000	0.000
84	A	121	LEU	0	-0.008	-0.015	22.150	0.516	0.516	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.943	0.970	25.275	-11.890	-11.890	0.000	0.000	0.000	0.000
86	A	123	HIS	0	-0.019	0.009	25.849	0.330	0.330	0.000	0.000	0.000	0.000
87	A	124	SER	0	-0.009	-0.020	24.090	-0.278	-0.278	0.000	0.000	0.000	0.000
88	A	125	TYR	0	-0.057	-0.013	27.040	-0.427	-0.427	0.000	0.000	0.000	0.000
89	A	126	SER	0	-0.049	-0.046	30.110	-0.468	-0.468	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.010	-0.006	30.881	0.214	0.214	0.000	0.000	0.000	0.000
91	A	128	MET	0	-0.049	-0.010	32.111	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	129	TYR	0	0.021	-0.027	28.640	0.332	0.332	0.000	0.000	0.000	0.000
93	A	130	LEU	0	0.002	0.013	26.565	-0.284	-0.284	0.000	0.000	0.000	0.000
94	A	131	CYS	0	-0.024	-0.004	30.249	0.150	0.150	0.000	0.000	0.000	0.000
95	A	132	CYS	0	-0.003	0.018	33.118	0.055	0.055	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.030	-0.010	34.456	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	134	SER	0	0.028	-0.002	37.927	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.103	-0.066	40.682	-0.176	-0.176	0.000	0.000	0.000	0.000
99	A	136	SER	0	0.063	0.008	40.205	0.149	0.149	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.857	0.933	40.538	-7.591	-7.591	0.000	0.000	0.000	0.000
101	A	138	SER	0	0.071	0.022	38.086	0.135	0.135	0.000	0.000	0.000	0.000
102	A	139	SER	0	-0.030	-0.022	40.677	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.043	-0.021	38.116	-0.086	-0.086	0.000	0.000	0.000	0.000
104	A	141	ASP	-1	-0.800	-0.898	36.817	8.631	8.631	0.000	0.000	0.000	0.000
105	A	142	LYS	1	0.923	0.970	39.890	-7.343	-7.343	0.000	0.000	0.000	0.000
106	A	143	LEU	0	-0.063	-0.032	39.933	-0.169	-0.169	0.000	0.000	0.000	0.000
107	A	144	ALA	0	0.022	0.041	36.243	0.169	0.169	0.000	0.000	0.000	0.000
108	A	145	PHE	0	-0.042	-0.015	36.351	-0.272	-0.272	0.000	0.000	0.000	0.000
109	A	146	ASP	-1	-0.766	-0.857	35.700	8.582	8.582	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.004	-0.003	30.175	0.054	0.054	0.000	0.000	0.000	0.000
111	A	148	GLY	0	0.042	-0.002	33.351	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	149	LEU	0	-0.089	-0.028	30.554	0.200	0.200	0.000	0.000	0.000	0.000
113	A	150	GLN	0	-0.005	-0.027	34.052	-0.409	-0.409	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.915	-0.970	34.450	8.395	8.395	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.876	-0.898	36.052	8.058	8.058	0.000	0.000	0.000	0.000
116	A	153	THR	0	0.016	-0.002	32.874	0.212	0.212	0.000	0.000	0.000	0.000
117	A	154	THR	0	-0.057	-0.056	34.939	0.148	0.148	0.000	0.000	0.000	0.000
118	A	155	GLY	0	-0.015	0.000	37.268	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.878	-0.959	34.190	8.940	8.940	0.000	0.000	0.000	0.000
120	A	157	ALA	0	-0.024	-0.016	33.388	0.286	0.286	0.000	0.000	0.000	0.000
121	A	158	CYS	0	0.009	0.009	31.272	0.054	0.054	0.000	0.000	0.000	0.000
122	A	159	TRP	0	-0.040	-0.003	26.682	0.630	0.630	0.000	0.000	0.000	0.000
123	A	160	TRP	0	0.017	-0.003	26.035	-0.133	-0.133	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.013	-0.032	25.295	0.280	0.280	0.000	0.000	0.000	0.000
125	A	162	ILE	0	-0.015	0.006	18.865	0.143	0.143	0.000	0.000	0.000	0.000
126	A	163	HIS	0	0.038	0.041	21.865	-0.275	-0.275	0.000	0.000	0.000	0.000
127	A	164	PRO	0	0.007	-0.006	18.657	0.545	0.545	0.000	0.000	0.000	0.000
128	A	165	ALA	0	0.049	0.053	17.949	-0.706	-0.706	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.015	-0.015	16.937	-0.490	-0.490	0.000	0.000	0.000	0.000
130	A	167	LYS	1	0.951	0.950	19.476	-13.326	-13.326	0.000	0.000	0.000	0.000
131	A	168	GLN	0	-0.027	-0.004	14.381	0.599	0.599	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.784	0.896	9.829	-23.496	-23.496	0.000	0.000	0.000	0.000
133	A	170	SER	0	0.005	0.008	16.507	-1.225	-1.225	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.924	-0.970	18.694	12.823	12.823	0.000	0.000	0.000	0.000
135	A	172	GLY	0	-0.031	-0.009	20.086	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	173	GLU	-1	-0.910	-0.960	14.709	19.495	19.495	0.000	0.000	0.000	0.000
137	A	174	LYS	1	0.903	0.948	10.696	-22.173	-22.173	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.014	0.015	12.765	1.122	1.122	0.000	0.000	0.000	0.000
139	A	176	ARG	1	0.872	0.928	7.281	-29.909	-29.909	0.000	0.000	0.000	0.000
140	A	177	VAL	0	0.020	-0.002	8.788	-1.829	-1.829	0.000	0.000	0.000	0.000
141	A	178	GLY	0	-0.053	-0.022	8.763	3.476	3.476	0.000	0.000	0.000	0.000
142	A	179	ASP	-1	-0.738	-0.814	10.672	25.557	25.557	0.000	0.000	0.000	0.000
143	A	180	ASP	-1	-0.935	-0.970	12.706	19.192	19.192	0.000	0.000	0.000	0.000
144	A	181	LEU	0	-0.082	-0.058	15.779	-0.335	-0.335	0.000	0.000	0.000	0.000
145	A	182	ILE	0	0.008	0.016	18.753	-0.538	-0.538	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.009	-0.020	21.095	0.254	0.254	0.000	0.000	0.000	0.000
147	A	184	VAL	0	0.013	0.017	24.631	-0.295	-0.295	0.000	0.000	0.000	0.000
148	A	185	SER	0	-0.002	0.006	28.132	0.085	0.085	0.000	0.000	0.000	0.000
149	A	186	VAL	0	0.016	-0.014	29.757	-0.114	-0.114	0.000	0.000	0.000	0.000
150	A	187	SER	0	0.000	0.019	32.231	-0.290	-0.290	0.000	0.000	0.000	0.000
151	A	188	SER	0	-0.023	-0.036	34.665	-0.166	-0.166	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.914	-0.959	32.922	8.824	8.824	0.000	0.000	0.000	0.000
153	A	190	ARG	1	0.815	0.918	32.818	-8.520	-8.520	0.000	0.000	0.000	0.000
154	A	191	TYR	0	-0.017	-0.019	27.086	0.462	0.462	0.000	0.000	0.000	0.000
155	A	192	LEU	0	0.009	0.015	24.595	-0.345	-0.345	0.000	0.000	0.000	0.000
156	A	193	HIS	0	-0.064	-0.039	26.701	0.597	0.597	0.000	0.000	0.000	0.000
157	A	194	LEU	0	-0.002	-0.005	26.189	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	195	SER	0	-0.015	0.004	28.810	-0.133	-0.133	0.000	0.000	0.000	0.000
159	A	196	TYR	0	0.024	-0.006	28.061	0.114	0.114	0.000	0.000	0.000	0.000
160	A	197	GLY	0	0.059	0.040	33.984	-0.252	-0.252	0.000	0.000	0.000	0.000
161	A	198	ASN	0	-0.068	-0.063	37.241	0.066	0.066	0.000	0.000	0.000	0.000
162	A	199	GLY	0	-0.019	0.024	39.668	-0.108	-0.108	0.000	0.000	0.000	0.000
163	A	200	SER	0	-0.017	-0.036	34.595	0.121	0.121	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.020	-0.001	28.892	0.039	0.039	0.000	0.000	0.000	0.000
165	A	202	HIS	0	-0.011	0.003	32.245	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	203	VAL	0	0.002	-0.003	28.231	0.254	0.254	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.846	-0.920	30.972	9.340	9.340	0.000	0.000	0.000	0.000
168	A	205	ALA	0	0.045	0.028	30.972	0.438	0.438	0.000	0.000	0.000	0.000
169	A	206	ALA	0	0.033	0.014	32.022	-0.423	-0.423	0.000	0.000	0.000	0.000
170	A	207	PHE	0	0.006	-0.003	32.122	0.281	0.281	0.000	0.000	0.000	0.000
171	A	208	GLN	0	-0.038	-0.005	31.245	-0.193	-0.193	0.000	0.000	0.000	0.000
172	A	209	GLN	0	-0.004	-0.001	25.554	0.443	0.443	0.000	0.000	0.000	0.000
173	A	210	THR	0	-0.014	-0.016	23.867	-0.268	-0.268	0.000	0.000	0.000	0.000
174	A	211	LEU	0	-0.019	0.005	19.507	0.127	0.127	0.000	0.000	0.000	0.000
175	A	212	TRP	0	-0.022	-0.030	19.816	0.119	0.119	0.000	0.000	0.000	0.000
176	A	213	SER	0	0.005	0.020	14.276	0.962	0.962	0.000	0.000	0.000	0.000
177	A	214	VAL	0	0.020	0.007	14.987	-0.845	-0.845	0.000	0.000	0.000	0.000
178	A	215	ALA	0	-0.051	-0.029	13.226	2.193	2.193	0.000	0.000	0.000	0.000
179	A	216	PRO	0	0.026	0.021	10.769	-1.503	-1.503	0.000	0.000	0.000	0.000
180	A	217	ILE	0	-0.014	-0.013	14.063	0.714	0.714	0.000	0.000	0.000	0.000
181	A	218	SER	0	0.005	-0.007	15.773	0.231	0.231	0.000	0.000	0.000	0.000
182	A	219	SER	0	0.045	0.022	13.097	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.060	0.028	15.152	-0.676	-0.676	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.088	-0.040	14.863	-0.598	-0.598	0.000	0.000	0.000	0.000
185	A	222	GLU	-1	-0.995	-0.992	12.846	19.936	19.936	0.000	0.000	0.000	0.000
186	A	223	ALA	0	0.009	0.014	17.078	-0.405	-0.405	0.000	0.000	0.000	0.000
187	A	224	ALA	0	0.038	0.008	20.722	0.198	0.198	0.000	0.000	0.000	0.000
188	A	225	GLN	0	-0.024	-0.032	21.384	0.354	0.354	0.000	0.000	0.000	0.000
189	A	226	GLY	0	0.005	0.008	25.181	-0.251	-0.251	0.000	0.000	0.000	0.000
190	A	227	TYR	0	-0.015	-0.015	23.079	-0.402	-0.402	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.014	-0.004	23.947	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	229	ILE	0	0.036	0.027	20.538	0.665	0.665	0.000	0.000	0.000	0.000
193	A	230	GLY	0	-0.029	-0.024	20.554	-0.539	-0.539	0.000	0.000	0.000	0.000
194	A	231	GLY	0	0.000	-0.004	21.577	0.099	0.099	0.000	0.000	0.000	0.000
195	A	232	ASP	-1	-0.805	-0.887	24.193	11.601	11.601	0.000	0.000	0.000	0.000
196	A	233	VAL	0	-0.055	-0.033	26.890	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	234	LEU	0	-0.040	-0.019	28.339	-0.150	-0.150	0.000	0.000	0.000	0.000
198	A	235	ARG	1	0.855	0.898	32.248	-8.398	-8.398	0.000	0.000	0.000	0.000
199	A	236	LEU	0	-0.006	-0.002	31.688	0.172	0.172	0.000	0.000	0.000	0.000
200	A	237	LEU	0	0.037	0.009	35.192	-0.240	-0.240	0.000	0.000	0.000	0.000
201	A	238	HIS	1	0.836	0.927	37.510	-7.775	-7.775	0.000	0.000	0.000	0.000
202	A	239	GLY	0	0.036	0.002	39.432	-0.161	-0.161	0.000	0.000	0.000	0.000
203	A	240	HIS	0	0.009	-0.002	40.162	-0.269	-0.269	0.000	0.000	0.000	0.000
204	A	241	MET	0	-0.045	-0.007	43.424	-0.161	-0.161	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.951	-0.946	43.994	6.884	6.884	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.755	-0.853	42.418	7.184	7.184	0.000	0.000	0.000	0.000
207	A	244	CYS	0	-0.069	-0.042	38.971	0.244	0.244	0.000	0.000	0.000	0.000
208	A	245	LEU	0	0.015	0.011	35.239	-0.160	-0.160	0.000	0.000	0.000	0.000
209	A	246	THR	0	-0.019	-0.023	38.477	0.074	0.074	0.000	0.000	0.000	0.000
210	A	247	VAL	0	0.020	0.012	39.405	0.041	0.041	0.000	0.000	0.000	0.000
211	A	248	PRO	0	-0.013	0.007	42.274	-0.100	-0.100	0.000	0.000	0.000	0.000
212	A	249	SER	0	0.057	0.017	45.168	0.170	0.170	0.000	0.000	0.000	0.000
213	A	250	GLY	0	0.015	0.012	46.655	0.017	0.017	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.936	-0.972	47.284	5.967	5.967	0.000	0.000	0.000	0.000
215	A	252	HIS	0	-0.033	-0.012	49.413	0.021	0.021	0.000	0.000	0.000	0.000
216	A	253	GLY	0	0.026	0.005	49.785	0.032	0.032	0.000	0.000	0.000	0.000
217	A	254	GLU	-1	-0.889	-0.956	45.916	6.701	6.701	0.000	0.000	0.000	0.000
218	A	255	GLU	-1	-0.957	-0.994	44.109	7.531	7.531	0.000	0.000	0.000	0.000
219	A	256	GLN	0	-0.010	0.005	45.125	0.203	0.203	0.000	0.000	0.000	0.000
220	A	257	ARG	1	0.786	0.887	43.074	-7.230	-7.230	0.000	0.000	0.000	0.000
221	A	258	ARG	1	0.944	0.972	40.013	-7.675	-7.675	0.000	0.000	0.000	0.000
222	A	259	THR	0	-0.015	0.006	40.441	0.237	0.237	0.000	0.000	0.000	0.000
223	A	260	VAL	0	0.043	0.012	37.725	0.056	0.056	0.000	0.000	0.000	0.000
224	A	261	HIS	0	-0.082	-0.051	40.971	-0.066	-0.066	0.000	0.000	0.000	0.000
225	A	262	TYR	0	0.005	-0.003	37.949	0.229	0.229	0.000	0.000	0.000	0.000
226	A	263	GLU	-1	-0.781	-0.893	42.920	6.726	6.726	0.000	0.000	0.000	0.000
227	A	264	GLY	0	0.094	0.055	44.437	0.159	0.159	0.000	0.000	0.000	0.000
228	A	265	GLY	0	0.029	0.011	46.744	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	266	ALA	0	0.035	0.000	46.594	0.144	0.144	0.000	0.000	0.000	0.000
230	A	267	VAL	0	0.043	0.038	43.104	0.117	0.117	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.012	-0.002	41.905	0.216	0.216	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.050	-0.023	41.372	0.191	0.191	0.000	0.000	0.000	0.000
233	A	270	HIS	0	0.027	0.020	43.161	0.054	0.054	0.000	0.000	0.000	0.000
234	A	271	ALA	0	0.064	0.024	39.919	0.190	0.190	0.000	0.000	0.000	0.000
235	A	272	ARG	1	0.823	0.916	39.015	-6.849	-6.849	0.000	0.000	0.000	0.000
236	A	273	SER	0	0.021	0.026	39.163	0.145	0.145	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.056	-0.010	35.044	0.228	0.228	0.000	0.000	0.000	0.000
238	A	275	TRP	0	-0.009	-0.023	31.846	0.066	0.066	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.871	0.931	24.510	-12.292	-12.292	0.000	0.000	0.000	0.000
240	A	277	LEU	0	0.001	0.016	23.068	0.004	0.004	0.000	0.000	0.000	0.000
241	A	278	GLU	-1	-0.831	-0.916	23.189	12.465	12.465	0.000	0.000	0.000	0.000
242	A	279	THR	0	0.056	0.024	17.501	-0.210	-0.210	0.000	0.000	0.000	0.000
243	A	280	LEU	0	-0.016	-0.011	18.626	-0.169	-0.169	0.000	0.000	0.000	0.000
244	A	281	ARG	1	0.905	0.952	11.118	-24.545	-24.545	0.000	0.000	0.000	0.000
245	A	282	VAL	0	0.066	0.039	15.564	-0.399	-0.399	0.000	0.000	0.000	0.000
246	A	283	ALA	0	-0.020	-0.017	11.100	-0.320	-0.320	0.000	0.000	0.000	0.000
247	A	284	TRP	0	-0.030	-0.019	9.346	-0.577	-0.577	0.000	0.000	0.000	0.000
248	A	285	SER	0	-0.084	-0.037	14.359	-0.985	-0.985	0.000	0.000	0.000	0.000
249	A	286	GLY	0	0.039	0.029	17.478	-1.020	-1.020	0.000	0.000	0.000	0.000
250	A	287	SER	0	-0.001	0.002	15.457	0.021	0.021	0.000	0.000	0.000	0.000
251	A	288	HIS	0	-0.010	-0.001	16.987	-0.962	-0.962	0.000	0.000	0.000	0.000
252	A	289	ILE	0	-0.041	-0.016	17.831	0.877	0.877	0.000	0.000	0.000	0.000
253	A	290	ARG	1	0.823	0.885	15.107	-18.103	-18.103	0.000	0.000	0.000	0.000
254	A	291	TRP	0	0.031	0.027	20.441	-0.218	-0.218	0.000	0.000	0.000	0.000
255	A	292	GLY	0	-0.005	-0.018	20.856	0.649	0.649	0.000	0.000	0.000	0.000
256	A	293	GLN	0	-0.043	-0.013	17.079	0.196	0.196	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.007	0.005	18.525	-0.558	-0.558	0.000	0.000	0.000	0.000
258	A	295	PHE	0	-0.052	-0.041	20.764	0.599	0.599	0.000	0.000	0.000	0.000
259	A	296	ARG	1	0.868	0.945	23.160	-13.207	-13.207	0.000	0.000	0.000	0.000
260	A	297	LEU	0	0.028	0.008	26.131	0.163	0.163	0.000	0.000	0.000	0.000
261	A	298	ARG	1	0.840	0.923	29.073	-10.677	-10.677	0.000	0.000	0.000	0.000
262	A	299	HIS	0	0.045	0.017	30.963	0.064	0.064	0.000	0.000	0.000	0.000
263	A	300	VAL	0	-0.017	-0.008	32.439	0.021	0.021	0.000	0.000	0.000	0.000
264	A	301	THR	0	0.048	0.025	34.696	0.072	0.072	0.000	0.000	0.000	0.000
265	A	302	THR	0	-0.012	-0.013	37.840	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	303	GLY	0	-0.029	-0.032	34.094	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	304	LYS	1	0.901	0.992	33.575	-7.996	-7.996	0.000	0.000	0.000	0.000
268	A	305	TYR	0	-0.029	-0.019	27.697	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	306	LEU	0	0.017	0.016	31.780	-0.296	-0.296	0.000	0.000	0.000	0.000
270	A	307	SER	0	-0.037	-0.021	31.610	0.343	0.343	0.000	0.000	0.000	0.000
271	A	308	LEU	0	-0.017	0.004	33.254	-0.330	-0.330	0.000	0.000	0.000	0.000
272	A	309	MET	0	0.011	0.013	34.858	0.227	0.227	0.000	0.000	0.000	0.000
273	A	310	GLU	-1	-0.879	-0.952	36.238	8.948	8.948	0.000	0.000	0.000	0.000
274	A	311	ASP	-1	-0.953	-0.968	38.780	7.595	7.595	0.000	0.000	0.000	0.000
275	A	312	LYS	1	0.899	0.943	36.212	-8.588	-8.588	0.000	0.000	0.000	0.000
276	A	313	ASN	0	-0.043	-0.026	39.406	0.076	0.076	0.000	0.000	0.000	0.000
277	A	314	LEU	0	-0.011	-0.014	35.475	0.167	0.167	0.000	0.000	0.000	0.000
278	A	315	LEU	0	-0.001	-0.008	37.323	-0.275	-0.275	0.000	0.000	0.000	0.000
279	A	316	LEU	0	-0.043	-0.001	35.704	0.319	0.319	0.000	0.000	0.000	0.000
280	A	317	MET	0	-0.015	-0.001	34.050	-0.258	-0.258	0.000	0.000	0.000	0.000
281	A	318	ASP	-1	-0.881	-0.957	34.619	8.643	8.643	0.000	0.000	0.000	0.000
282	A	319	LYS	1	0.950	0.967	28.933	-10.903	-10.903	0.000	0.000	0.000	0.000
283	A	320	GLU	-1	-0.929	-0.982	31.064	10.225	10.225	0.000	0.000	0.000	0.000
284	A	321	LYS	1	0.907	0.954	32.873	-8.668	-8.668	0.000	0.000	0.000	0.000
285	A	322	ALA	0	0.005	0.032	29.856	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	323	ASP	-1	-0.774	-0.901	27.872	11.128	11.128	0.000	0.000	0.000	0.000
287	A	324	VAL	0	-0.032	-0.009	22.448	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	325	LYS	1	0.938	0.988	25.773	-10.122	-10.122	0.000	0.000	0.000	0.000
289	A	326	SER	0	0.029	0.028	27.759	-0.187	-0.187	0.000	0.000	0.000	0.000
290	A	327	THR	0	-0.069	-0.083	27.987	-0.111	-0.111	0.000	0.000	0.000	0.000
291	A	328	ALA	0	-0.026	0.003	24.301	0.143	0.143	0.000	0.000	0.000	0.000
292	A	329	PHE	0	-0.017	-0.013	26.005	-0.408	-0.408	0.000	0.000	0.000	0.000
293	A	330	THR	0	-0.017	0.006	23.684	0.805	0.805	0.000	0.000	0.000	0.000
294	A	331	PHE	0	0.042	0.027	24.906	-0.576	-0.576	0.000	0.000	0.000	0.000
295	A	332	ARG	1	0.881	0.943	25.354	-11.029	-11.029	0.000	0.000	0.000	0.000
296	A	333	SER	0	0.032	0.008	27.330	-0.470	-0.470	0.000	0.000	0.000	0.000
297	A	334	SER	0	-0.013	-0.015	29.061	-0.260	-0.260	0.000	0.000	0.000	0.000
298	A	335	LYS	1	0.812	0.889	30.935	-8.283	-8.283	0.000	0.000	0.000	0.000
299	A	336	GLU	-1	-0.882	-0.930	31.099	9.298	9.298	0.000	0.000	0.000	0.000
300	A	337	LYS	1	0.916	0.946	29.902	-9.565	-9.565	0.000	0.000	0.000	0.000
301	A	338	LEU	0	0.023	0.010	22.834	0.115	0.115	0.000	0.000	0.000	0.000
302	A	339	ASP	-1	-0.923	-0.949	24.601	11.852	11.852	0.000	0.000	0.000	0.000
303	A	340	VAL	0	-0.041	-0.025	22.380	-0.290	-0.290	0.000	0.000	0.000	0.000
304	A	341	GLY	0	-0.017	-0.006	21.457	0.384	0.384	0.000	0.000	0.000	0.000
305	A	342	VAL	0	-0.005	-0.007	16.381	-0.130	-0.130	0.000	0.000	0.000	0.000
306	A	343	ARG	1	0.945	0.975	16.692	-12.182	-12.182	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.930	0.960	13.766	-20.646	-20.646	0.000	0.000	0.000	0.000
308	A	345	GLU	-1	-0.776	-0.884	18.495	11.862	11.862	0.000	0.000	0.000	0.000
309	A	346	VAL	0	-0.045	-0.030	21.333	0.532	0.532	0.000	0.000	0.000	0.000
310	A	347	ASP	-1	-0.775	-0.889	23.865	11.060	11.060	0.000	0.000	0.000	0.000
311	A	348	GLY	0	-0.004	-0.004	27.332	0.096	0.096	0.000	0.000	0.000	0.000
312	A	349	MET	0	-0.080	-0.042	27.934	-0.476	-0.476	0.000	0.000	0.000	0.000
313	A	350	GLY	0	-0.004	-0.005	24.745	0.007	0.007	0.000	0.000	0.000	0.000
314	A	351	THR	0	-0.026	-0.002	22.750	0.605	0.605	0.000	0.000	0.000	0.000
315	A	352	SER	0	-0.031	-0.024	19.246	0.279	0.279	0.000	0.000	0.000	0.000
316	A	353	GLU	-1	-0.831	-0.905	18.562	15.570	15.570	0.000	0.000	0.000	0.000
317	A	354	ILE	0	-0.004	0.009	21.980	-0.524	-0.524	0.000	0.000	0.000	0.000
318	A	355	LYS	1	0.901	0.955	25.333	-10.343	-10.343	0.000	0.000	0.000	0.000
319	A	356	TYR	0	-0.093	-0.072	27.183	-0.402	-0.402	0.000	0.000	0.000	0.000
320	A	357	GLY	0	-0.010	0.001	30.394	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	358	ASP	-1	-0.896	-0.959	31.440	9.199	9.199	0.000	0.000	0.000	0.000
322	A	359	SER	0	-0.051	-0.009	28.961	0.055	0.055	0.000	0.000	0.000	0.000
323	A	360	VAL	0	0.013	0.026	31.253	-0.157	-0.157	0.000	0.000	0.000	0.000
324	A	361	CYS	0	-0.043	-0.025	29.569	0.350	0.350	0.000	0.000	0.000	0.000
325	A	362	TYR	0	0.014	0.016	30.474	-0.378	-0.378	0.000	0.000	0.000	0.000
326	A	363	ILE	0	-0.002	0.000	29.884	0.381	0.381	0.000	0.000	0.000	0.000
327	A	364	GLN	0	-0.019	-0.008	27.780	0.123	0.123	0.000	0.000	0.000	0.000
328	A	365	HIS	0	0.023	0.016	28.345	0.320	0.320	0.000	0.000	0.000	0.000
329	A	366	VAL	0	-0.030	-0.024	23.542	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	367	ASP	-1	-0.928	-0.970	26.797	10.881	10.881	0.000	0.000	0.000	0.000
331	A	368	THR	0	-0.015	-0.016	28.424	-0.276	-0.276	0.000	0.000	0.000	0.000
332	A	369	GLY	0	0.012	0.015	29.981	-0.210	-0.210	0.000	0.000	0.000	0.000
333	A	370	LEU	0	-0.060	-0.025	30.910	-0.227	-0.227	0.000	0.000	0.000	0.000
334	A	371	TRP	0	0.033	0.011	30.485	0.442	0.442	0.000	0.000	0.000	0.000
335	A	372	LEU	0	0.004	-0.002	33.973	-0.274	-0.274	0.000	0.000	0.000	0.000
336	A	373	THR	0	-0.056	-0.005	35.796	-0.061	-0.061	0.000	0.000	0.000	0.000
337	A	374	TYR	0	-0.056	-0.074	39.280	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	375	GLN	0	-0.042	-0.044	42.582	-0.127	-0.127	0.000	0.000	0.000	0.000
339	A	376	SER	0	0.014	0.009	46.011	0.067	0.067	0.000	0.000	0.000	0.000
340	A	377	VAL	0	-0.021	-0.006	49.451	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	378	ASP	-1	-0.934	-0.957	51.953	5.834	5.834	0.000	0.000	0.000	0.000
342	A	387	ILE	0	0.014	0.003	49.758	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	388	GLN	0	-0.016	-0.009	47.216	0.047	0.047	0.000	0.000	0.000	0.000
344	A	389	ARG	1	0.859	0.915	44.743	-7.128	-7.128	0.000	0.000	0.000	0.000
345	A	390	LYS	1	1.000	1.014	44.399	-6.765	-6.765	0.000	0.000	0.000	0.000
346	A	391	ALA	0	0.027	0.022	39.195	0.011	0.011	0.000	0.000	0.000	0.000
347	A	392	ILE	0	-0.073	-0.037	40.453	-0.075	-0.075	0.000	0.000	0.000	0.000
348	A	393	MET	0	0.012	0.027	33.219	0.167	0.167	0.000	0.000	0.000	0.000
349	A	394	HIS	0	-0.006	-0.020	37.576	-0.139	-0.139	0.000	0.000	0.000	0.000
350	A	395	HIS	0	0.057	0.024	37.073	0.319	0.319	0.000	0.000	0.000	0.000
351	A	396	GLU	-1	-0.943	-0.953	37.795	7.396	7.396	0.000	0.000	0.000	0.000
352	A	397	GLY	0	-0.032	-0.010	39.212	0.199	0.199	0.000	0.000	0.000	0.000
353	A	398	HIS	1	0.827	0.906	40.503	-7.522	-7.522	0.000	0.000	0.000	0.000
354	A	399	MET	0	0.022	-0.003	40.401	0.140	0.140	0.000	0.000	0.000	0.000
355	A	400	ASP	-1	-0.822	-0.888	40.548	7.465	7.465	0.000	0.000	0.000	0.000
356	A	401	ASP	-1	-0.763	-0.874	37.108	8.143	8.143	0.000	0.000	0.000	0.000
357	A	402	GLY	0	-0.023	-0.013	35.743	0.204	0.204	0.000	0.000	0.000	0.000
358	A	403	ILE	0	-0.037	-0.018	33.251	-0.197	-0.197	0.000	0.000	0.000	0.000
359	A	404	SER	0	0.013	0.009	33.799	0.214	0.214	0.000	0.000	0.000	0.000
360	A	405	LEU	0	0.008	0.001	28.651	-0.072	-0.072	0.000	0.000	0.000	0.000
361	A	406	SER	0	0.024	0.005	32.745	-0.025	-0.025	0.000	0.000	0.000	0.000
362	A	407	ARG	1	0.946	0.981	27.195	-10.826	-10.826	0.000	0.000	0.000	0.000
363	A	408	SER	0	-0.028	0.004	32.221	-0.324	-0.324	0.000	0.000	0.000	0.000
364	A	409	GLN	0	0.009	-0.016	32.955	0.412	0.412	0.000	0.000	0.000	0.000
365	A	410	HIS	0	0.017	-0.001	31.676	-0.119	-0.119	0.000	0.000	0.000	0.000
366	A	411	GLU	-1	-0.840	-0.920	33.898	8.104	8.104	0.000	0.000	0.000	0.000
367	A	412	GLU	-1	-0.769	-0.888	36.851	8.342	8.342	0.000	0.000	0.000	0.000
368	A	413	SER	0	0.000	0.014	31.907	-0.037	-0.037	0.000	0.000	0.000	0.000
369	A	414	ARG	1	0.965	0.981	33.599	-9.113	-9.113	0.000	0.000	0.000	0.000
370	A	415	THR	0	0.025	0.020	35.770	-0.103	-0.103	0.000	0.000	0.000	0.000
371	A	416	ALA	0	0.024	0.013	36.515	-0.110	-0.110	0.000	0.000	0.000	0.000
372	A	417	ARG	1	0.818	0.919	30.675	-10.051	-10.051	0.000	0.000	0.000	0.000
373	A	418	VAL	0	0.018	0.017	36.056	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	419	ILE	0	0.009	0.018	38.941	-0.136	-0.136	0.000	0.000	0.000	0.000
375	A	420	ARG	1	0.889	0.969	32.031	-9.641	-9.641	0.000	0.000	0.000	0.000
376	A	421	SER	0	-0.038	-0.032	36.552	-0.034	-0.034	0.000	0.000	0.000	0.000
377	A	422	THR	0	-0.011	-0.014	38.775	-0.143	-0.143	0.000	0.000	0.000	0.000
378	A	423	VAL	0	0.031	0.019	42.005	-0.146	-0.146	0.000	0.000	0.000	0.000
379	A	424	PHE	0	-0.057	-0.024	37.625	-0.098	-0.098	0.000	0.000	0.000	0.000
380	A	425	LEU	0	-0.032	-0.012	41.402	-0.106	-0.106	0.000	0.000	0.000	0.000
381	A	426	PHE	0	0.057	-0.004	42.907	-0.144	-0.144	0.000	0.000	0.000	0.000
382	A	427	ASN	0	0.027	0.015	43.904	-0.293	-0.293	0.000	0.000	0.000	0.000
383	A	428	ARG	1	0.774	0.859	40.759	-7.935	-7.935	0.000	0.000	0.000	0.000
384	A	429	PHE	0	0.028	0.017	45.667	-0.132	-0.132	0.000	0.000	0.000	0.000
385	A	430	ILE	0	0.039	0.015	48.466	-0.131	-0.131	0.000	0.000	0.000	0.000
386	A	431	ARG	1	0.959	0.970	43.404	-7.365	-7.365	0.000	0.000	0.000	0.000
387	A	432	GLY	0	0.010	0.010	49.319	-0.091	-0.091	0.000	0.000	0.000	0.000
388	A	433	LEU	0	0.022	-0.011	50.538	-0.127	-0.127	0.000	0.000	0.000	0.000
389	A	434	ASP	-1	-0.845	-0.883	53.053	5.804	5.804	0.000	0.000	0.000	0.000
390	A	435	ALA	0	0.015	0.003	52.171	-0.127	-0.127	0.000	0.000	0.000	0.000
391	A	436	LEU	0	0.002	0.008	53.769	-0.103	-0.103	0.000	0.000	0.000	0.000
392	A	437	SER	0	-0.054	-0.015	56.350	-0.146	-0.146	0.000	0.000	0.000	0.000
393	A	438	LYS	1	0.840	0.910	56.169	-5.885	-5.885	0.000	0.000	0.000	0.000
394	A	439	LYS	1	0.889	0.946	58.887	-5.244	-5.244	0.000	0.000	0.000	0.000
395	A	440	ALA	0	0.010	0.021	53.993	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	441	LYS	1	0.972	0.974	54.492	-5.719	-5.719	0.000	0.000	0.000	0.000
397	A	442	ALA	0	0.122	0.066	53.353	0.136	0.136	0.000	0.000	0.000	0.000
398	A	443	SER	0	-0.034	-0.010	51.191	0.084	0.084	0.000	0.000	0.000	0.000
399	A	444	THR	0	-0.096	-0.065	49.201	0.112	0.112	0.000	0.000	0.000	0.000
400	A	445	VAL	0	-0.027	-0.001	48.752	0.102	0.102	0.000	0.000	0.000	0.000
401	A	446	ASP	-1	-0.814	-0.866	43.859	7.547	7.547	0.000	0.000	0.000	0.000
402	A	447	LEU	0	0.028	0.006	46.756	-0.040	-0.040	0.000	0.000	0.000	0.000
403	A	448	PRO	0	-0.008	0.024	44.192	-0.029	-0.029	0.000	0.000	0.000	0.000
404	A	449	ILE	0	0.032	-0.014	46.106	0.034	0.034	0.000	0.000	0.000	0.000
405	A	450	GLU	-1	-0.906	-0.949	44.149	7.345	7.345	0.000	0.000	0.000	0.000
406	A	451	SER	0	0.038	0.010	41.646	0.038	0.038	0.000	0.000	0.000	0.000
407	A	452	VAL	0	-0.028	-0.001	44.067	0.057	0.057	0.000	0.000	0.000	0.000
408	A	453	SER	0	0.001	-0.004	46.829	-0.103	-0.103	0.000	0.000	0.000	0.000
409	A	454	LEU	0	0.008	0.008	41.736	-0.021	-0.021	0.000	0.000	0.000	0.000
410	A	455	SER	0	0.036	0.007	42.736	0.122	0.122	0.000	0.000	0.000	0.000
411	A	456	LEU	0	-0.051	-0.009	44.206	0.011	0.011	0.000	0.000	0.000	0.000
412	A	457	GLN	0	0.029	0.023	46.699	0.018	0.018	0.000	0.000	0.000	0.000
413	A	458	ASP	-1	-0.741	-0.850	41.963	7.815	7.815	0.000	0.000	0.000	0.000
414	A	459	LEU	0	-0.072	-0.055	43.716	0.011	0.011	0.000	0.000	0.000	0.000
415	A	460	ILE	0	-0.023	-0.005	45.692	-0.023	-0.023	0.000	0.000	0.000	0.000
416	A	461	GLY	0	0.025	0.018	45.863	-0.067	-0.067	0.000	0.000	0.000	0.000
417	A	462	TYR	0	-0.103	-0.067	39.829	0.113	0.113	0.000	0.000	0.000	0.000
418	A	463	PHE	0	-0.006	-0.017	44.605	0.054	0.054	0.000	0.000	0.000	0.000
419	A	464	HIS	0	-0.004	0.017	47.666	-0.178	-0.178	0.000	0.000	0.000	0.000
420	A	465	PRO	0	-0.041	-0.017	48.454	0.077	0.077	0.000	0.000	0.000	0.000
421	A	466	PRO	0	-0.044	-0.019	48.826	0.037	0.037	0.000	0.000	0.000	0.000
422	A	467	ASP	-1	-0.858	-0.931	49.486	6.255	6.255	0.000	0.000	0.000	0.000
423	A	468	GLU	-1	-0.941	-0.994	52.131	5.496	5.496	0.000	0.000	0.000	0.000
424	A	469	HIS	0	-0.018	-0.006	52.896	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	470	LEU	0	-0.011	0.027	47.440	0.054	0.054	0.000	0.000	0.000	0.000
426	A	471	GLU	-1	-0.836	-0.939	49.361	6.065	6.065	0.000	0.000	0.000	0.000
427	A	472	HIS	0	-0.006	-0.013	50.873	0.042	0.042	0.000	0.000	0.000	0.000
428	A	473	GLU	-1	-0.928	-0.973	47.343	6.455	6.455	0.000	0.000	0.000	0.000
429	A	474	ASP	-1	-0.850	-0.925	45.412	6.976	6.976	0.000	0.000	0.000	0.000
430	A	475	LYS	1	0.851	0.918	47.257	-5.724	-5.724	0.000	0.000	0.000	0.000
431	A	476	GLN	0	-0.017	-0.011	49.554	0.045	0.045	0.000	0.000	0.000	0.000
432	A	477	ASN	0	-0.001	0.004	43.138	-0.062	-0.062	0.000	0.000	0.000	0.000
433	A	478	ARG	1	0.935	0.977	42.055	-7.070	-7.070	0.000	0.000	0.000	0.000
434	A	479	LEU	0	0.020	0.004	46.369	0.026	0.026	0.000	0.000	0.000	0.000
435	A	480	ARG	1	0.907	0.958	45.079	-6.757	-6.757	0.000	0.000	0.000	0.000
436	A	481	ALA	0	-0.013	0.000	42.910	0.048	0.048	0.000	0.000	0.000	0.000
437	A	482	LEU	0	-0.006	-0.002	44.521	0.074	0.074	0.000	0.000	0.000	0.000
438	A	483	LYS	1	1.015	1.009	47.186	-6.091	-6.091	0.000	0.000	0.000	0.000
439	A	484	ASN	0	-0.028	0.004	41.798	-0.074	-0.074	0.000	0.000	0.000	0.000
440	A	485	ARG	1	0.811	0.896	40.940	-7.551	-7.551	0.000	0.000	0.000	0.000
441	A	486	GLN	0	-0.014	-0.013	45.015	0.049	0.049	0.000	0.000	0.000	0.000
442	A	487	ASN	0	-0.012	-0.009	47.533	-0.122	-0.122	0.000	0.000	0.000	0.000
443	A	488	LEU	0	-0.018	-0.012	41.278	0.018	0.018	0.000	0.000	0.000	0.000
444	A	489	PHE	0	0.007	-0.008	43.087	0.073	0.073	0.000	0.000	0.000	0.000
445	A	490	GLN	0	-0.021	-0.020	46.577	-0.068	-0.068	0.000	0.000	0.000	0.000
446	A	491	GLU	-1	-0.920	-0.956	46.686	6.427	6.427	0.000	0.000	0.000	0.000
447	A	492	GLU	-1	-0.893	-0.940	43.086	7.555	7.555	0.000	0.000	0.000	0.000
448	A	493	GLY	0	0.020	0.018	46.408	0.022	0.022	0.000	0.000	0.000	0.000
449	A	494	MET	0	-0.050	-0.032	45.282	-0.020	-0.020	0.000	0.000	0.000	0.000
450	A	495	ILE	0	0.038	0.020	48.940	-0.038	-0.038	0.000	0.000	0.000	0.000
451	A	496	ASN	0	0.035	0.009	52.587	-0.153	-0.153	0.000	0.000	0.000	0.000
452	A	497	LEU	0	0.018	0.028	46.735	-0.044	-0.044	0.000	0.000	0.000	0.000
453	A	498	VAL	0	0.007	-0.006	50.339	-0.011	-0.011	0.000	0.000	0.000	0.000
454	A	499	LEU	0	-0.012	-0.016	52.322	-0.065	-0.065	0.000	0.000	0.000	0.000
455	A	500	GLU	-1	-0.802	-0.864	52.799	5.809	5.809	0.000	0.000	0.000	0.000
456	A	501	CYS	0	-0.075	-0.044	50.898	0.009	0.009	0.000	0.000	0.000	0.000
457	A	502	ILE	0	-0.027	-0.013	53.688	-0.058	-0.058	0.000	0.000	0.000	0.000
458	A	503	ASP	-1	-0.876	-0.936	56.937	5.396	5.396	0.000	0.000	0.000	0.000
459	A	504	ARG	1	0.751	0.827	54.245	-5.991	-5.991	0.000	0.000	0.000	0.000
460	A	505	LEU	0	-0.045	-0.019	54.193	-0.036	-0.036	0.000	0.000	0.000	0.000
461	A	506	HIS	0	0.017	0.005	58.112	-0.062	-0.062	0.000	0.000	0.000	0.000
462	A	507	VAL	0	-0.012	0.026	60.716	-0.104	-0.104	0.000	0.000	0.000	0.000
463	A	508	TYR	0	-0.072	-0.034	58.562	-0.061	-0.061	0.000	0.000	0.000	0.000
464	A	509	SER	0	0.020	0.006	63.173	0.013	0.013	0.000	0.000	0.000	0.000
465	A	510	SER	0	-0.016	-0.016	64.728	-0.041	-0.041	0.000	0.000	0.000	0.000
466	A	511	ALA	0	0.077	0.034	61.175	0.050	0.050	0.000	0.000	0.000	0.000
467	A	512	ALA	0	0.017	0.008	61.419	0.072	0.072	0.000	0.000	0.000	0.000
468	A	513	HIS	0	0.006	0.014	63.542	0.012	0.012	0.000	0.000	0.000	0.000
469	A	514	PHE	0	0.032	0.009	54.697	0.043	0.043	0.000	0.000	0.000	0.000
470	A	515	ALA	0	0.000	-0.011	58.883	0.083	0.083	0.000	0.000	0.000	0.000
471	A	516	ASP	-1	-1.006	-0.985	59.516	5.211	5.211	0.000	0.000	0.000	0.000
472	A	517	VAL	0	-0.056	-0.008	58.164	0.020	0.020	0.000	0.000	0.000	0.000
473	A	518	ALA	0	-0.020	-0.025	54.771	0.085	0.085	0.000	0.000	0.000	0.000
474	A	519	GLY	0	0.003	0.015	54.620	0.139	0.139	0.000	0.000	0.000	0.000
475	A	520	ARG	1	0.974	0.965	54.416	-5.871	-5.871	0.000	0.000	0.000	0.000
476	A	521	GLU	-1	-0.936	-0.970	50.923	6.419	6.419	0.000	0.000	0.000	0.000
477	A	522	ALA	0	0.029	0.016	53.482	0.033	0.033	0.000	0.000	0.000	0.000
478	A	523	GLY	0	0.003	-0.005	54.359	-0.035	-0.035	0.000	0.000	0.000	0.000
479	A	524	GLU	-1	-0.966	-1.003	56.473	5.579	5.579	0.000	0.000	0.000	0.000
480	A	525	SER	0	-0.004	0.014	52.972	0.047	0.047	0.000	0.000	0.000	0.000
481	A	526	TRP	0	-0.049	-0.004	55.041	-0.008	-0.008	0.000	0.000	0.000	0.000
482	A	527	LYS	1	0.946	0.966	57.265	-5.345	-5.345	0.000	0.000	0.000	0.000
483	A	528	SER	0	-0.002	-0.003	54.140	-0.012	-0.012	0.000	0.000	0.000	0.000
484	A	529	ILE	0	0.065	0.029	51.202	0.049	0.049	0.000	0.000	0.000	0.000
485	A	530	LEU	0	0.010	0.009	53.996	0.034	0.034	0.000	0.000	0.000	0.000
486	A	531	ASN	0	-0.016	-0.016	56.831	-0.078	-0.078	0.000	0.000	0.000	0.000
487	A	532	SER	0	0.034	0.029	51.756	0.024	0.024	0.000	0.000	0.000	0.000
488	A	533	LEU	0	-0.015	-0.004	51.226	0.068	0.068	0.000	0.000	0.000	0.000
489	A	534	TYR	0	-0.045	-0.042	53.903	-0.011	-0.011	0.000	0.000	0.000	0.000
490	A	535	GLU	-1	-0.914	-0.955	53.494	6.011	6.011	0.000	0.000	0.000	0.000
491	A	536	LEU	0	-0.012	-0.014	48.773	0.031	0.031	0.000	0.000	0.000	0.000
492	A	537	LEU	0	0.003	-0.004	52.418	0.036	0.036	0.000	0.000	0.000	0.000
493	A	538	ALA	0	-0.022	-0.016	54.592	-0.032	-0.032	0.000	0.000	0.000	0.000
494	A	539	ALA	0	-0.050	-0.031	51.600	-0.029	-0.029	0.000	0.000	0.000	0.000
495	A	540	LEU	0	-0.039	-0.014	48.962	0.048	0.048	0.000	0.000	0.000	0.000
496	A	541	ILE	0	0.007	0.003	52.418	0.004	0.004	0.000	0.000	0.000	0.000
497	A	542	ARG	1	0.946	0.978	53.236	-6.051	-6.051	0.000	0.000	0.000	0.000
498	A	543	GLY	0	-0.027	-0.005	54.677	0.086	0.086	0.000	0.000	0.000	0.000
499	A	544	ASN	0	-0.009	0.017	54.335	0.073	0.073	0.000	0.000	0.000	0.000

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