FMO DATABASE

FMODB ID: 7GVZK

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	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	499
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9739016.000831
FMO2-HF: Nuclear repulsion	9541664.07354
FMO2-HF: Total energy	-197351.927291
FMO2-MP2: Total energy	-197925.63514

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.
-5.762	-4.074	-0.019	-0.845	-0.825	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 : -0.945 / q_NPA : -0.987

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	0.030	0.005	3.842	-6.456	-4.768	-0.019	-0.845	-0.825	0.002
4	A	13	PHE	0	-0.016	-0.009	6.543	-1.205	-1.205	0.000	0.000	0.000	0.000
5	A	14	LEU	0	0.054	0.033	9.728	0.174	0.174	0.000	0.000	0.000	0.000
6	A	15	ARG	1	0.913	0.951	9.028	-22.090	-22.090	0.000	0.000	0.000	0.000
7	A	16	THR	0	-0.012	-0.005	15.372	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	17	ASP	-1	-0.886	-0.965	18.623	13.277	13.277	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.823	-0.894	14.157	19.030	19.030	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.837	-0.891	17.453	13.401	13.401	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.039	-0.033	16.121	1.439	1.439	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.015	0.010	18.104	-0.950	-0.950	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.026	0.011	18.703	0.972	0.972	0.000	0.000	0.000	0.000
14	A	23	GLN	0	-0.002	-0.015	16.602	-0.947	-0.947	0.000	0.000	0.000	0.000
15	A	24	CYS	0	0.040	0.047	20.051	0.168	0.168	0.000	0.000	0.000	0.000
16	A	25	THR	0	-0.014	-0.017	19.923	0.366	0.366	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.008	0.007	22.613	-0.349	-0.349	0.000	0.000	0.000	0.000
18	A	27	THR	0	-0.004	-0.006	26.225	0.206	0.206	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.003	-0.008	28.563	-0.444	-0.444	0.000	0.000	0.000	0.000
20	A	29	HIS	0	-0.001	-0.014	30.713	0.097	0.097	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.922	0.946	31.744	-9.215	-9.215	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.888	-0.911	27.392	11.377	11.377	0.000	0.000	0.000	0.000
23	A	32	GLN	0	0.002	-0.001	22.927	-0.278	-0.278	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.003	0.015	23.500	0.274	0.274	0.000	0.000	0.000	0.000
25	A	34	LYS	1	0.941	0.973	15.824	-18.920	-18.920	0.000	0.000	0.000	0.000
26	A	35	LEU	0	0.026	0.004	21.418	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	36	CYS	0	-0.034	-0.014	21.522	0.798	0.798	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.030	0.012	23.366	-0.575	-0.575	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.006	-0.006	25.768	0.278	0.278	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.050	0.007	28.325	-0.278	-0.278	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.778	-0.843	31.272	9.675	9.675	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.011	-0.007	34.020	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	42	PHE	0	-0.017	-0.023	35.426	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.030	0.009	38.560	0.143	0.143	0.000	0.000	0.000	0.000
35	A	44	ASN	0	-0.030	-0.039	37.062	-0.244	-0.244	0.000	0.000	0.000	0.000
36	A	45	ARG	1	0.789	0.886	36.791	-7.993	-7.993	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.023	0.030	35.699	0.218	0.218	0.000	0.000	0.000	0.000
38	A	47	CYS	0	-0.029	-0.002	30.467	0.100	0.100	0.000	0.000	0.000	0.000
39	A	48	PHE	0	-0.033	-0.007	31.072	-0.227	-0.227	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.030	-0.020	26.561	0.413	0.413	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.738	-0.845	25.787	11.207	11.207	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.048	-0.026	24.888	0.827	0.827	0.000	0.000	0.000	0.000
43	A	52	THR	0	0.033	-0.014	19.845	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.011	-0.001	20.559	0.418	0.418	0.000	0.000	0.000	0.000
45	A	54	ASN	0	0.011	0.008	21.622	0.341	0.341	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.063	0.046	19.949	-0.566	-0.566	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.961	0.982	22.325	-13.759	-13.759	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.066	-0.043	23.919	-0.379	-0.379	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.019	0.009	26.737	-0.354	-0.354	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.028	0.012	25.137	0.528	0.528	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.003	0.016	22.336	-0.457	-0.457	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.797	-0.877	25.239	11.288	11.288	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.057	-0.003	20.084	0.018	0.018	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.069	-0.050	24.243	0.011	0.011	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.025	-0.013	26.692	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.037	-0.008	23.759	-0.215	-0.215	0.000	0.000	0.000	0.000
57	A	66	THR	0	-0.052	-0.013	21.472	0.697	0.697	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.022	0.013	22.391	-0.778	-0.778	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.022	0.019	21.424	0.776	0.776	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.025	-0.004	17.418	-0.516	-0.516	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.756	-0.831	21.394	10.963	10.963	0.000	0.000	0.000	0.000
62	A	71	GLN	0	0.020	-0.003	24.073	0.107	0.107	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.036	0.001	20.787	0.450	0.450	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.021	0.023	22.782	0.119	0.119	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.043	-0.038	24.135	0.259	0.259	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.074	0.040	26.226	-0.149	-0.149	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.945	0.962	26.341	-10.747	-10.747	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.058	-0.016	29.193	-0.227	-0.227	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.084	0.056	31.269	0.027	0.027	0.000	0.000	0.000	0.000
70	A	107	GLY	0	0.066	0.032	22.369	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	108	GLY	0	-0.098	-0.051	22.796	0.328	0.328	0.000	0.000	0.000	0.000
72	A	109	GLY	0	-0.010	-0.007	21.385	-0.148	-0.148	0.000	0.000	0.000	0.000
73	A	110	HIS	0	-0.023	-0.014	16.570	0.411	0.411	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.889	0.940	16.611	-12.129	-12.129	0.000	0.000	0.000	0.000
75	A	112	THR	0	-0.051	-0.036	12.739	0.918	0.918	0.000	0.000	0.000	0.000
76	A	113	LEU	0	0.023	0.008	15.355	-0.721	-0.721	0.000	0.000	0.000	0.000
77	A	114	LEU	0	-0.056	-0.027	15.587	1.126	1.126	0.000	0.000	0.000	0.000
78	A	115	TYR	0	-0.022	-0.038	14.306	-0.926	-0.926	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.046	0.016	19.501	-0.289	-0.289	0.000	0.000	0.000	0.000
80	A	117	HIS	0	-0.062	-0.019	20.058	-0.422	-0.422	0.000	0.000	0.000	0.000
81	A	118	ALA	0	0.046	0.022	23.284	0.170	0.170	0.000	0.000	0.000	0.000
82	A	119	ILE	0	-0.055	-0.047	21.052	0.151	0.151	0.000	0.000	0.000	0.000
83	A	120	LEU	0	0.038	0.036	24.481	-0.299	-0.299	0.000	0.000	0.000	0.000
84	A	121	LEU	0	-0.008	-0.013	22.014	0.505	0.505	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.896	0.939	25.494	-11.681	-11.681	0.000	0.000	0.000	0.000
86	A	123	HIS	0	-0.026	0.007	25.865	0.286	0.286	0.000	0.000	0.000	0.000
87	A	124	SER	0	-0.027	-0.039	24.035	-0.271	-0.271	0.000	0.000	0.000	0.000
88	A	125	TYR	0	-0.037	-0.002	27.052	-0.414	-0.414	0.000	0.000	0.000	0.000
89	A	126	SER	0	-0.005	-0.018	30.139	-0.491	-0.491	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.022	0.003	30.894	0.221	0.221	0.000	0.000	0.000	0.000
91	A	128	MET	0	-0.059	-0.011	32.126	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	129	TYR	0	-0.015	-0.049	28.694	0.336	0.336	0.000	0.000	0.000	0.000
93	A	130	LEU	0	0.004	0.014	26.825	-0.268	-0.268	0.000	0.000	0.000	0.000
94	A	131	CYS	0	-0.016	0.011	30.269	0.155	0.155	0.000	0.000	0.000	0.000
95	A	132	CYS	0	-0.055	-0.031	33.140	0.012	0.012	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.022	-0.004	34.673	-0.204	-0.204	0.000	0.000	0.000	0.000
97	A	134	SER	0	0.023	-0.005	38.207	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.095	-0.057	41.125	-0.181	-0.181	0.000	0.000	0.000	0.000
99	A	136	SER	0	0.034	-0.017	40.727	0.158	0.158	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.738	0.847	40.953	-7.569	-7.569	0.000	0.000	0.000	0.000
101	A	138	SER	0	0.056	0.012	38.440	0.132	0.132	0.000	0.000	0.000	0.000
102	A	139	SER	0	-0.028	-0.020	41.174	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.021	-0.015	38.673	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	141	ASP	-1	-0.757	-0.869	37.559	8.471	8.471	0.000	0.000	0.000	0.000
105	A	142	LYS	1	0.862	0.925	40.401	-7.562	-7.562	0.000	0.000	0.000	0.000
106	A	143	LEU	0	-0.066	-0.029	40.361	-0.178	-0.178	0.000	0.000	0.000	0.000
107	A	144	ALA	0	0.032	0.041	36.777	0.156	0.156	0.000	0.000	0.000	0.000
108	A	145	PHE	0	-0.030	0.003	36.890	-0.281	-0.281	0.000	0.000	0.000	0.000
109	A	146	ASP	-1	-0.766	-0.861	36.224	8.431	8.431	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.004	-0.002	30.703	0.062	0.062	0.000	0.000	0.000	0.000
111	A	148	GLY	0	0.036	-0.002	33.827	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	149	LEU	0	-0.085	-0.026	30.690	0.196	0.196	0.000	0.000	0.000	0.000
113	A	150	GLN	0	-0.018	-0.043	34.072	-0.334	-0.334	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.916	-0.967	34.469	8.318	8.318	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.870	-0.901	36.071	8.066	8.066	0.000	0.000	0.000	0.000
116	A	153	THR	0	0.011	0.001	32.958	0.210	0.210	0.000	0.000	0.000	0.000
117	A	154	THR	0	-0.046	-0.041	34.961	0.129	0.129	0.000	0.000	0.000	0.000
118	A	155	GLY	0	-0.015	0.000	37.291	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.870	-0.951	34.211	8.783	8.783	0.000	0.000	0.000	0.000
120	A	157	ALA	0	-0.030	-0.021	33.413	0.285	0.285	0.000	0.000	0.000	0.000
121	A	158	CYS	0	-0.025	-0.006	31.369	0.122	0.122	0.000	0.000	0.000	0.000
122	A	159	TRP	0	-0.021	-0.008	26.760	0.630	0.630	0.000	0.000	0.000	0.000
123	A	160	TRP	0	0.002	-0.010	26.119	-0.140	-0.140	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.002	-0.005	25.299	0.260	0.260	0.000	0.000	0.000	0.000
125	A	162	ILE	0	-0.021	0.003	18.787	0.135	0.135	0.000	0.000	0.000	0.000
126	A	163	HIS	0	0.058	0.028	21.855	-0.270	-0.270	0.000	0.000	0.000	0.000
127	A	164	PRO	0	-0.001	-0.007	18.653	0.502	0.502	0.000	0.000	0.000	0.000
128	A	165	ALA	0	0.048	0.052	18.317	-0.675	-0.675	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.015	-0.019	17.120	-0.494	-0.494	0.000	0.000	0.000	0.000
130	A	167	LYS	1	0.963	0.959	19.473	-13.250	-13.250	0.000	0.000	0.000	0.000
131	A	168	GLN	0	-0.028	-0.006	14.372	0.584	0.584	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.778	0.891	10.249	-22.725	-22.725	0.000	0.000	0.000	0.000
133	A	170	SER	0	-0.009	-0.003	16.522	-1.246	-1.246	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.921	-0.974	18.725	12.703	12.703	0.000	0.000	0.000	0.000
135	A	172	GLY	0	-0.025	-0.004	20.130	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	173	GLU	-1	-0.846	-0.926	13.930	20.286	20.286	0.000	0.000	0.000	0.000
137	A	174	LYS	1	0.919	0.959	11.280	-21.554	-21.554	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.020	0.015	12.788	1.093	1.093	0.000	0.000	0.000	0.000
139	A	176	ARG	1	0.791	0.891	8.122	-25.994	-25.994	0.000	0.000	0.000	0.000
140	A	177	VAL	0	0.018	-0.003	8.799	-1.754	-1.754	0.000	0.000	0.000	0.000
141	A	178	GLY	0	-0.043	-0.016	9.251	3.038	3.038	0.000	0.000	0.000	0.000
142	A	179	ASP	-1	-0.740	-0.817	11.194	24.607	24.607	0.000	0.000	0.000	0.000
143	A	180	ASP	-1	-0.895	-0.946	13.109	18.310	18.310	0.000	0.000	0.000	0.000
144	A	181	LEU	0	-0.081	-0.054	15.691	-0.262	-0.262	0.000	0.000	0.000	0.000
145	A	182	ILE	0	0.005	0.010	19.036	-0.501	-0.501	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.006	-0.009	21.309	0.238	0.238	0.000	0.000	0.000	0.000
147	A	184	VAL	0	0.010	0.011	24.732	-0.286	-0.286	0.000	0.000	0.000	0.000
148	A	185	SER	0	-0.007	0.012	28.110	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	186	VAL	0	0.011	-0.021	29.768	-0.128	-0.128	0.000	0.000	0.000	0.000
150	A	187	SER	0	0.011	0.024	32.221	-0.273	-0.273	0.000	0.000	0.000	0.000
151	A	188	SER	0	0.029	0.008	34.583	-0.191	-0.191	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.915	-0.960	32.902	8.682	8.682	0.000	0.000	0.000	0.000
153	A	190	ARG	1	0.812	0.928	32.931	-8.430	-8.430	0.000	0.000	0.000	0.000
154	A	191	TYR	0	-0.033	-0.025	27.504	0.440	0.440	0.000	0.000	0.000	0.000
155	A	192	LEU	0	0.009	0.014	25.163	-0.323	-0.323	0.000	0.000	0.000	0.000
156	A	193	HIS	0	-0.063	-0.049	27.232	0.553	0.553	0.000	0.000	0.000	0.000
157	A	194	LEU	0	-0.004	-0.004	26.518	-0.162	-0.162	0.000	0.000	0.000	0.000
158	A	195	SER	0	-0.026	-0.026	29.300	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	196	TYR	0	-0.010	-0.016	28.331	0.069	0.069	0.000	0.000	0.000	0.000
160	A	197	GLY	0	0.026	0.021	34.438	-0.251	-0.251	0.000	0.000	0.000	0.000
161	A	198	ASN	0	-0.049	-0.049	37.702	0.069	0.069	0.000	0.000	0.000	0.000
162	A	199	GLY	0	-0.008	0.029	40.090	-0.097	-0.097	0.000	0.000	0.000	0.000
163	A	200	SER	0	-0.021	-0.040	35.082	0.152	0.152	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.022	0.002	29.485	0.035	0.035	0.000	0.000	0.000	0.000
165	A	202	HIS	0	-0.033	-0.007	32.704	-0.162	-0.162	0.000	0.000	0.000	0.000
166	A	203	VAL	0	0.006	-0.003	28.549	0.237	0.237	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.807	-0.883	31.462	9.109	9.109	0.000	0.000	0.000	0.000
168	A	205	ALA	0	0.059	0.037	31.496	0.432	0.432	0.000	0.000	0.000	0.000
169	A	206	ALA	0	0.039	0.016	32.555	-0.408	-0.408	0.000	0.000	0.000	0.000
170	A	207	PHE	0	0.003	-0.002	32.589	0.289	0.289	0.000	0.000	0.000	0.000
171	A	208	GLN	0	-0.030	-0.007	31.870	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	209	GLN	0	0.002	-0.003	25.713	0.495	0.495	0.000	0.000	0.000	0.000
173	A	210	THR	0	-0.018	-0.018	24.408	-0.240	-0.240	0.000	0.000	0.000	0.000
174	A	211	LEU	0	-0.028	0.001	19.455	0.122	0.122	0.000	0.000	0.000	0.000
175	A	212	TRP	0	-0.015	-0.022	20.336	0.088	0.088	0.000	0.000	0.000	0.000
176	A	213	SER	0	0.020	0.007	15.020	0.544	0.544	0.000	0.000	0.000	0.000
177	A	214	VAL	0	-0.021	-0.003	15.308	-0.762	-0.762	0.000	0.000	0.000	0.000
178	A	215	ALA	0	-0.042	-0.024	13.666	2.016	2.016	0.000	0.000	0.000	0.000
179	A	216	PRO	0	0.026	0.021	10.745	-1.454	-1.454	0.000	0.000	0.000	0.000
180	A	217	ILE	0	-0.021	-0.014	14.092	0.633	0.633	0.000	0.000	0.000	0.000
181	A	218	SER	0	-0.017	-0.027	15.798	0.247	0.247	0.000	0.000	0.000	0.000
182	A	219	SER	0	0.052	0.028	13.154	-0.118	-0.118	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.053	0.022	15.160	-0.668	-0.668	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.080	-0.040	14.991	-0.520	-0.520	0.000	0.000	0.000	0.000
185	A	222	GLU	-1	-0.979	-0.986	13.219	19.753	19.753	0.000	0.000	0.000	0.000
186	A	223	ALA	0	0.004	0.008	17.079	-0.423	-0.423	0.000	0.000	0.000	0.000
187	A	224	ALA	0	0.044	0.015	20.719	0.221	0.221	0.000	0.000	0.000	0.000
188	A	225	GLN	0	-0.015	-0.029	21.381	0.383	0.383	0.000	0.000	0.000	0.000
189	A	226	GLY	0	0.015	0.012	25.176	-0.239	-0.239	0.000	0.000	0.000	0.000
190	A	227	TYR	0	-0.021	-0.016	23.044	-0.412	-0.412	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.003	0.002	24.140	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	229	ILE	0	0.034	0.026	20.481	0.637	0.637	0.000	0.000	0.000	0.000
193	A	230	GLY	0	-0.025	-0.021	20.577	-0.560	-0.560	0.000	0.000	0.000	0.000
194	A	231	GLY	0	0.010	-0.006	21.711	0.074	0.074	0.000	0.000	0.000	0.000
195	A	232	ASP	-1	-0.733	-0.825	24.387	11.335	11.335	0.000	0.000	0.000	0.000
196	A	233	VAL	0	-0.040	-0.019	26.913	-0.070	-0.070	0.000	0.000	0.000	0.000
197	A	234	LEU	0	-0.041	-0.002	28.516	-0.140	-0.140	0.000	0.000	0.000	0.000
198	A	235	ARG	1	0.851	0.889	32.320	-8.361	-8.361	0.000	0.000	0.000	0.000
199	A	236	LEU	0	-0.008	-0.005	31.751	0.185	0.185	0.000	0.000	0.000	0.000
200	A	237	LEU	0	0.045	0.014	35.243	-0.248	-0.248	0.000	0.000	0.000	0.000
201	A	238	HIS	1	0.840	0.935	37.497	-7.854	-7.854	0.000	0.000	0.000	0.000
202	A	239	GLY	0	0.037	0.004	39.397	-0.163	-0.163	0.000	0.000	0.000	0.000
203	A	240	HIS	0	0.010	0.000	40.227	-0.263	-0.263	0.000	0.000	0.000	0.000
204	A	241	MET	0	-0.080	-0.037	43.381	-0.187	-0.187	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.943	-0.942	43.953	6.915	6.915	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.748	-0.832	42.354	7.229	7.229	0.000	0.000	0.000	0.000
207	A	244	CYS	0	-0.082	-0.046	39.157	0.244	0.244	0.000	0.000	0.000	0.000
208	A	245	LEU	0	0.024	0.015	35.276	-0.157	-0.157	0.000	0.000	0.000	0.000
209	A	246	THR	0	-0.015	-0.030	38.605	0.079	0.079	0.000	0.000	0.000	0.000
210	A	247	VAL	0	0.018	0.013	39.619	0.045	0.045	0.000	0.000	0.000	0.000
211	A	248	PRO	0	-0.015	-0.002	42.472	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	249	SER	0	0.039	-0.016	45.395	0.181	0.181	0.000	0.000	0.000	0.000
213	A	250	GLY	0	-0.002	0.004	46.914	0.009	0.009	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.907	-0.936	47.541	6.043	6.043	0.000	0.000	0.000	0.000
215	A	252	HIS	0	-0.051	-0.022	49.694	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	253	GLY	0	0.034	0.015	50.079	0.029	0.029	0.000	0.000	0.000	0.000
217	A	254	GLU	-1	-0.874	-0.949	46.291	6.667	6.667	0.000	0.000	0.000	0.000
218	A	255	GLU	-1	-0.841	-0.913	44.128	7.590	7.590	0.000	0.000	0.000	0.000
219	A	256	GLN	0	-0.013	-0.002	45.419	0.183	0.183	0.000	0.000	0.000	0.000
220	A	257	ARG	1	0.762	0.883	43.254	-7.201	-7.201	0.000	0.000	0.000	0.000
221	A	258	ARG	1	0.807	0.880	40.325	-7.520	-7.520	0.000	0.000	0.000	0.000
222	A	259	THR	0	-0.005	0.006	40.685	0.233	0.233	0.000	0.000	0.000	0.000
223	A	260	VAL	0	0.026	0.004	37.863	0.054	0.054	0.000	0.000	0.000	0.000
224	A	261	HIS	0	-0.081	-0.060	41.149	-0.097	-0.097	0.000	0.000	0.000	0.000
225	A	262	TYR	0	0.005	-0.002	37.964	0.218	0.218	0.000	0.000	0.000	0.000
226	A	263	GLU	-1	-0.764	-0.851	43.012	6.766	6.766	0.000	0.000	0.000	0.000
227	A	264	GLY	0	0.098	0.057	44.518	0.157	0.157	0.000	0.000	0.000	0.000
228	A	265	GLY	0	0.020	0.007	46.804	-0.065	-0.065	0.000	0.000	0.000	0.000
229	A	266	ALA	0	0.039	0.003	46.669	0.145	0.145	0.000	0.000	0.000	0.000
230	A	267	VAL	0	0.044	0.037	43.228	0.116	0.116	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.016	-0.002	41.997	0.214	0.214	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.045	-0.024	41.393	0.190	0.190	0.000	0.000	0.000	0.000
233	A	270	HIS	0	-0.028	-0.003	43.184	0.080	0.080	0.000	0.000	0.000	0.000
234	A	271	ALA	0	0.051	0.012	40.110	0.193	0.193	0.000	0.000	0.000	0.000
235	A	272	ARG	1	0.831	0.900	39.214	-6.824	-6.824	0.000	0.000	0.000	0.000
236	A	273	SER	0	0.003	0.022	39.324	0.149	0.149	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.070	-0.013	35.278	0.234	0.234	0.000	0.000	0.000	0.000
238	A	275	TRP	0	-0.013	-0.025	32.079	0.072	0.072	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.835	0.915	24.516	-12.213	-12.213	0.000	0.000	0.000	0.000
240	A	277	LEU	0	-0.002	0.016	23.314	0.013	0.013	0.000	0.000	0.000	0.000
241	A	278	GLU	-1	-0.810	-0.887	23.424	12.255	12.255	0.000	0.000	0.000	0.000
242	A	279	THR	0	0.057	0.021	17.637	-0.160	-0.160	0.000	0.000	0.000	0.000
243	A	280	LEU	0	-0.003	-0.004	19.020	-0.196	-0.196	0.000	0.000	0.000	0.000
244	A	281	ARG	1	0.895	0.947	10.954	-24.638	-24.638	0.000	0.000	0.000	0.000
245	A	282	VAL	0	0.065	0.040	16.021	-0.419	-0.419	0.000	0.000	0.000	0.000
246	A	283	ALA	0	-0.014	-0.006	11.421	-0.341	-0.341	0.000	0.000	0.000	0.000
247	A	284	TRP	0	-0.033	-0.020	9.297	-0.539	-0.539	0.000	0.000	0.000	0.000
248	A	285	SER	0	-0.066	-0.036	14.573	-0.891	-0.891	0.000	0.000	0.000	0.000
249	A	286	GLY	0	0.022	0.019	17.537	-1.017	-1.017	0.000	0.000	0.000	0.000
250	A	287	SER	0	-0.004	0.000	15.489	0.023	0.023	0.000	0.000	0.000	0.000
251	A	288	HIS	0	-0.019	-0.005	17.110	-0.926	-0.926	0.000	0.000	0.000	0.000
252	A	289	ILE	0	-0.044	-0.018	17.849	0.885	0.885	0.000	0.000	0.000	0.000
253	A	290	ARG	1	0.804	0.868	15.846	-17.931	-17.931	0.000	0.000	0.000	0.000
254	A	291	TRP	0	0.030	0.023	20.354	-0.248	-0.248	0.000	0.000	0.000	0.000
255	A	292	GLY	0	-0.011	-0.013	20.752	0.665	0.665	0.000	0.000	0.000	0.000
256	A	293	GLN	0	-0.047	-0.015	17.443	0.356	0.356	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.003	0.000	18.656	-0.535	-0.535	0.000	0.000	0.000	0.000
258	A	295	PHE	0	-0.045	-0.033	20.913	0.595	0.595	0.000	0.000	0.000	0.000
259	A	296	ARG	1	0.825	0.911	23.438	-13.016	-13.016	0.000	0.000	0.000	0.000
260	A	297	LEU	0	0.024	0.006	26.359	0.166	0.166	0.000	0.000	0.000	0.000
261	A	298	ARG	1	0.792	0.890	29.280	-10.755	-10.755	0.000	0.000	0.000	0.000
262	A	299	HIS	0	0.059	0.028	31.219	0.054	0.054	0.000	0.000	0.000	0.000
263	A	300	VAL	0	-0.017	-0.005	32.748	0.017	0.017	0.000	0.000	0.000	0.000
264	A	301	THR	0	0.024	0.015	34.954	0.073	0.073	0.000	0.000	0.000	0.000
265	A	302	THR	0	0.016	-0.005	38.117	-0.075	-0.075	0.000	0.000	0.000	0.000
266	A	303	GLY	0	-0.029	-0.032	34.405	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	304	LYS	1	0.856	0.943	33.910	-7.969	-7.969	0.000	0.000	0.000	0.000
268	A	305	TYR	0	-0.042	-0.044	27.787	0.031	0.031	0.000	0.000	0.000	0.000
269	A	306	LEU	0	0.018	0.013	31.937	-0.285	-0.285	0.000	0.000	0.000	0.000
270	A	307	SER	0	-0.046	-0.031	31.847	0.341	0.341	0.000	0.000	0.000	0.000
271	A	308	LEU	0	-0.013	0.006	33.464	-0.324	-0.324	0.000	0.000	0.000	0.000
272	A	309	MET	0	0.030	0.033	35.097	0.229	0.229	0.000	0.000	0.000	0.000
273	A	310	GLU	-1	-0.802	-0.925	35.744	9.074	9.074	0.000	0.000	0.000	0.000
274	A	311	ASP	-1	-0.929	-0.938	39.014	7.571	7.571	0.000	0.000	0.000	0.000
275	A	312	LYS	1	0.827	0.899	36.172	-8.678	-8.678	0.000	0.000	0.000	0.000
276	A	313	ASN	0	-0.055	-0.036	39.582	0.062	0.062	0.000	0.000	0.000	0.000
277	A	314	LEU	0	0.015	-0.005	35.612	0.167	0.167	0.000	0.000	0.000	0.000
278	A	315	LEU	0	-0.003	-0.006	37.542	-0.265	-0.265	0.000	0.000	0.000	0.000
279	A	316	LEU	0	-0.045	0.011	35.904	0.323	0.323	0.000	0.000	0.000	0.000
280	A	317	MET	0	0.005	0.001	34.441	-0.233	-0.233	0.000	0.000	0.000	0.000
281	A	318	ASP	-1	-0.824	-0.913	34.949	8.561	8.561	0.000	0.000	0.000	0.000
282	A	319	LYS	1	0.889	0.923	28.593	-10.997	-10.997	0.000	0.000	0.000	0.000
283	A	320	GLU	-1	-0.887	-0.968	31.460	10.154	10.154	0.000	0.000	0.000	0.000
284	A	321	LYS	1	0.844	0.923	33.288	-9.047	-9.047	0.000	0.000	0.000	0.000
285	A	322	ALA	0	0.022	0.042	30.249	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	323	ASP	-1	-0.765	-0.882	28.234	11.224	11.224	0.000	0.000	0.000	0.000
287	A	324	VAL	0	-0.019	-0.002	22.816	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	325	LYS	1	0.873	0.966	26.069	-9.915	-9.915	0.000	0.000	0.000	0.000
289	A	326	SER	0	-0.011	-0.002	28.013	-0.220	-0.220	0.000	0.000	0.000	0.000
290	A	327	THR	0	-0.064	-0.075	28.306	-0.112	-0.112	0.000	0.000	0.000	0.000
291	A	328	ALA	0	-0.028	0.004	24.501	0.144	0.144	0.000	0.000	0.000	0.000
292	A	329	PHE	0	-0.014	-0.017	26.166	-0.382	-0.382	0.000	0.000	0.000	0.000
293	A	330	THR	0	-0.016	0.003	23.748	0.834	0.834	0.000	0.000	0.000	0.000
294	A	331	PHE	0	0.045	0.028	24.923	-0.571	-0.571	0.000	0.000	0.000	0.000
295	A	332	ARG	1	0.861	0.921	25.301	-10.895	-10.895	0.000	0.000	0.000	0.000
296	A	333	SER	0	0.018	-0.014	27.118	-0.451	-0.451	0.000	0.000	0.000	0.000
297	A	334	SER	0	-0.051	-0.061	28.909	-0.262	-0.262	0.000	0.000	0.000	0.000
298	A	335	LYS	1	0.796	0.895	30.818	-8.291	-8.291	0.000	0.000	0.000	0.000
299	A	336	GLU	-1	-0.847	-0.898	31.058	9.444	9.444	0.000	0.000	0.000	0.000
300	A	337	LYS	1	0.826	0.903	29.599	-10.053	-10.053	0.000	0.000	0.000	0.000
301	A	338	LEU	0	0.041	0.021	23.015	0.158	0.158	0.000	0.000	0.000	0.000
302	A	339	ASP	-1	-0.870	-0.921	24.447	11.633	11.633	0.000	0.000	0.000	0.000
303	A	340	VAL	0	-0.014	-0.014	22.198	-0.281	-0.281	0.000	0.000	0.000	0.000
304	A	341	GLY	0	-0.023	-0.006	21.239	0.401	0.401	0.000	0.000	0.000	0.000
305	A	342	VAL	0	-0.007	-0.009	16.108	-0.157	-0.157	0.000	0.000	0.000	0.000
306	A	343	ARG	1	0.944	0.975	16.483	-12.375	-12.375	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.949	0.969	13.945	-20.641	-20.641	0.000	0.000	0.000	0.000
308	A	345	GLU	-1	-0.759	-0.845	18.256	11.917	11.917	0.000	0.000	0.000	0.000
309	A	346	VAL	0	-0.080	-0.043	21.283	0.527	0.527	0.000	0.000	0.000	0.000
310	A	347	ASP	-1	-0.697	-0.834	23.617	11.319	11.319	0.000	0.000	0.000	0.000
311	A	348	GLY	0	0.002	-0.006	27.211	0.100	0.100	0.000	0.000	0.000	0.000
312	A	349	MET	0	-0.103	-0.049	27.937	-0.525	-0.525	0.000	0.000	0.000	0.000
313	A	350	GLY	0	-0.010	-0.007	24.750	0.012	0.012	0.000	0.000	0.000	0.000
314	A	351	THR	0	-0.048	-0.027	22.729	0.616	0.616	0.000	0.000	0.000	0.000
315	A	352	SER	0	-0.045	-0.026	19.196	0.324	0.324	0.000	0.000	0.000	0.000
316	A	353	GLU	-1	-0.808	-0.891	18.422	15.937	15.937	0.000	0.000	0.000	0.000
317	A	354	ILE	0	0.007	0.007	21.993	-0.508	-0.508	0.000	0.000	0.000	0.000
318	A	355	LYS	1	0.890	0.958	25.347	-10.534	-10.534	0.000	0.000	0.000	0.000
319	A	356	TYR	0	-0.077	-0.084	27.017	-0.397	-0.397	0.000	0.000	0.000	0.000
320	A	357	GLY	0	-0.004	0.006	30.385	-0.069	-0.069	0.000	0.000	0.000	0.000
321	A	358	ASP	-1	-0.900	-0.962	31.340	9.312	9.312	0.000	0.000	0.000	0.000
322	A	359	SER	0	-0.047	-0.009	28.934	0.059	0.059	0.000	0.000	0.000	0.000
323	A	360	VAL	0	-0.007	0.015	31.266	-0.161	-0.161	0.000	0.000	0.000	0.000
324	A	361	CYS	0	-0.039	-0.019	29.760	0.442	0.442	0.000	0.000	0.000	0.000
325	A	362	TYR	0	0.013	0.010	30.390	-0.468	-0.468	0.000	0.000	0.000	0.000
326	A	363	ILE	0	-0.007	-0.003	29.914	0.388	0.388	0.000	0.000	0.000	0.000
327	A	364	GLN	0	-0.010	-0.015	28.346	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	365	HIS	0	0.033	0.036	28.418	0.275	0.275	0.000	0.000	0.000	0.000
329	A	366	VAL	0	-0.036	-0.028	23.665	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	367	ASP	-1	-0.911	-0.963	26.902	10.712	10.712	0.000	0.000	0.000	0.000
331	A	368	THR	0	-0.008	-0.030	28.568	-0.242	-0.242	0.000	0.000	0.000	0.000
332	A	369	GLY	0	0.007	0.017	30.022	-0.199	-0.199	0.000	0.000	0.000	0.000
333	A	370	LEU	0	-0.031	0.001	30.956	-0.199	-0.199	0.000	0.000	0.000	0.000
334	A	371	TRP	0	0.031	0.006	30.497	0.449	0.449	0.000	0.000	0.000	0.000
335	A	372	LEU	0	-0.001	-0.008	34.124	-0.279	-0.279	0.000	0.000	0.000	0.000
336	A	373	THR	0	-0.055	-0.013	35.857	-0.034	-0.034	0.000	0.000	0.000	0.000
337	A	374	TYR	0	-0.004	-0.039	39.317	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	375	GLN	0	0.003	-0.012	42.634	-0.027	-0.027	0.000	0.000	0.000	0.000
339	A	376	SER	0	0.004	0.009	46.071	0.068	0.068	0.000	0.000	0.000	0.000
340	A	377	VAL	0	-0.018	-0.009	49.504	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	378	ASP	-1	-0.936	-0.961	52.040	5.829	5.829	0.000	0.000	0.000	0.000
342	A	387	ILE	0	0.011	-0.001	49.978	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	388	GLN	0	-0.027	-0.012	47.274	0.043	0.043	0.000	0.000	0.000	0.000
344	A	389	ARG	1	0.841	0.890	44.402	-7.199	-7.199	0.000	0.000	0.000	0.000
345	A	390	LYS	1	0.948	0.988	44.454	-6.807	-6.807	0.000	0.000	0.000	0.000
346	A	391	ALA	0	0.025	0.020	39.319	0.011	0.011	0.000	0.000	0.000	0.000
347	A	392	ILE	0	-0.072	-0.035	40.558	-0.075	-0.075	0.000	0.000	0.000	0.000
348	A	393	MET	0	0.001	0.032	33.459	0.176	0.176	0.000	0.000	0.000	0.000
349	A	394	HIS	0	0.001	-0.008	37.624	-0.105	-0.105	0.000	0.000	0.000	0.000
350	A	395	HIS	0	0.022	-0.002	37.081	0.358	0.358	0.000	0.000	0.000	0.000
351	A	396	GLU	-1	-0.881	-0.925	37.767	7.440	7.440	0.000	0.000	0.000	0.000
352	A	397	GLY	0	-0.032	-0.013	39.165	0.208	0.208	0.000	0.000	0.000	0.000
353	A	398	HIS	1	0.806	0.899	40.482	-7.537	-7.537	0.000	0.000	0.000	0.000
354	A	399	MET	0	0.021	0.000	40.336	0.126	0.126	0.000	0.000	0.000	0.000
355	A	400	ASP	-1	-0.837	-0.903	40.438	7.508	7.508	0.000	0.000	0.000	0.000
356	A	401	ASP	-1	-0.763	-0.888	37.119	8.147	8.147	0.000	0.000	0.000	0.000
357	A	402	GLY	0	-0.007	-0.011	35.670	0.203	0.203	0.000	0.000	0.000	0.000
358	A	403	ILE	0	-0.037	-0.016	33.112	-0.189	-0.189	0.000	0.000	0.000	0.000
359	A	404	SER	0	-0.007	0.001	33.742	0.226	0.226	0.000	0.000	0.000	0.000
360	A	405	LEU	0	0.013	0.004	28.688	-0.079	-0.079	0.000	0.000	0.000	0.000
361	A	406	SER	0	0.050	0.012	32.762	-0.106	-0.106	0.000	0.000	0.000	0.000
362	A	407	ARG	1	0.829	0.913	26.946	-11.070	-11.070	0.000	0.000	0.000	0.000
363	A	408	SER	0	-0.049	-0.025	32.225	-0.302	-0.302	0.000	0.000	0.000	0.000
364	A	409	GLN	0	0.026	-0.010	32.955	0.415	0.415	0.000	0.000	0.000	0.000
365	A	410	HIS	0	0.023	0.008	31.158	-0.120	-0.120	0.000	0.000	0.000	0.000
366	A	411	GLU	-1	-0.811	-0.885	33.903	8.015	8.015	0.000	0.000	0.000	0.000
367	A	412	GLU	-1	-0.762	-0.866	37.038	8.343	8.343	0.000	0.000	0.000	0.000
368	A	413	SER	0	-0.002	0.015	31.940	-0.036	-0.036	0.000	0.000	0.000	0.000
369	A	414	ARG	1	0.896	0.932	32.708	-9.244	-9.244	0.000	0.000	0.000	0.000
370	A	415	THR	0	0.005	-0.002	35.797	-0.105	-0.105	0.000	0.000	0.000	0.000
371	A	416	ALA	0	0.024	0.013	36.737	-0.113	-0.113	0.000	0.000	0.000	0.000
372	A	417	ARG	1	0.806	0.899	31.145	-9.853	-9.853	0.000	0.000	0.000	0.000
373	A	418	VAL	0	0.021	0.017	36.342	-0.040	-0.040	0.000	0.000	0.000	0.000
374	A	419	ILE	0	0.002	0.021	39.193	-0.146	-0.146	0.000	0.000	0.000	0.000
375	A	420	ARG	1	0.890	0.969	32.059	-9.644	-9.644	0.000	0.000	0.000	0.000
376	A	421	SER	0	-0.050	-0.057	36.816	-0.028	-0.028	0.000	0.000	0.000	0.000
377	A	422	THR	0	-0.016	-0.018	39.138	-0.149	-0.149	0.000	0.000	0.000	0.000
378	A	423	VAL	0	0.039	0.022	42.293	-0.159	-0.159	0.000	0.000	0.000	0.000
379	A	424	PHE	0	-0.031	-0.012	37.696	-0.122	-0.122	0.000	0.000	0.000	0.000
380	A	425	LEU	0	-0.026	-0.006	41.792	-0.109	-0.109	0.000	0.000	0.000	0.000
381	A	426	PHE	0	0.055	-0.004	43.318	-0.140	-0.140	0.000	0.000	0.000	0.000
382	A	427	ASN	0	-0.013	-0.005	44.701	-0.227	-0.227	0.000	0.000	0.000	0.000
383	A	428	ARG	1	0.798	0.867	41.161	-7.847	-7.847	0.000	0.000	0.000	0.000
384	A	429	PHE	0	0.022	0.016	46.102	-0.136	-0.136	0.000	0.000	0.000	0.000
385	A	430	ILE	0	0.033	0.008	48.900	-0.127	-0.127	0.000	0.000	0.000	0.000
386	A	431	ARG	1	0.940	0.960	44.003	-7.272	-7.272	0.000	0.000	0.000	0.000
387	A	432	GLY	0	0.014	0.013	49.763	-0.091	-0.091	0.000	0.000	0.000	0.000
388	A	433	LEU	0	0.015	-0.012	51.001	-0.129	-0.129	0.000	0.000	0.000	0.000
389	A	434	ASP	-1	-0.832	-0.872	53.460	5.746	5.746	0.000	0.000	0.000	0.000
390	A	435	ALA	0	0.036	0.015	52.605	-0.128	-0.128	0.000	0.000	0.000	0.000
391	A	436	LEU	0	0.005	0.010	54.117	-0.098	-0.098	0.000	0.000	0.000	0.000
392	A	437	SER	0	-0.048	-0.014	56.747	-0.142	-0.142	0.000	0.000	0.000	0.000
393	A	438	LYS	1	0.801	0.875	56.627	-5.860	-5.860	0.000	0.000	0.000	0.000
394	A	439	LYS	1	0.879	0.942	59.294	-5.238	-5.238	0.000	0.000	0.000	0.000
395	A	440	ALA	0	0.000	0.015	54.299	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	441	LYS	1	0.969	0.974	54.878	-5.657	-5.657	0.000	0.000	0.000	0.000
397	A	442	ALA	0	0.126	0.066	53.710	0.135	0.135	0.000	0.000	0.000	0.000
398	A	443	SER	0	-0.022	-0.004	51.585	0.081	0.081	0.000	0.000	0.000	0.000
399	A	444	THR	0	-0.102	-0.069	49.554	0.111	0.111	0.000	0.000	0.000	0.000
400	A	445	VAL	0	-0.035	-0.003	49.094	0.101	0.101	0.000	0.000	0.000	0.000
401	A	446	ASP	-1	-0.797	-0.854	44.339	7.463	7.463	0.000	0.000	0.000	0.000
402	A	447	LEU	0	0.026	0.006	47.115	-0.038	-0.038	0.000	0.000	0.000	0.000
403	A	448	PRO	0	-0.001	0.019	44.535	-0.036	-0.036	0.000	0.000	0.000	0.000
404	A	449	ILE	0	0.020	-0.015	46.496	0.035	0.035	0.000	0.000	0.000	0.000
405	A	450	GLU	-1	-0.798	-0.865	44.993	7.234	7.234	0.000	0.000	0.000	0.000
406	A	451	SER	0	0.053	0.014	42.214	0.022	0.022	0.000	0.000	0.000	0.000
407	A	452	VAL	0	-0.018	0.011	44.476	0.064	0.064	0.000	0.000	0.000	0.000
408	A	453	SER	0	0.018	0.000	47.249	-0.075	-0.075	0.000	0.000	0.000	0.000
409	A	454	LEU	0	0.012	0.016	41.853	-0.021	-0.021	0.000	0.000	0.000	0.000
410	A	455	SER	0	0.023	-0.015	43.368	0.123	0.123	0.000	0.000	0.000	0.000
411	A	456	LEU	0	-0.045	-0.008	44.506	0.012	0.012	0.000	0.000	0.000	0.000
412	A	457	GLN	0	0.026	0.022	46.784	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	458	ASP	-1	-0.730	-0.822	41.678	7.821	7.821	0.000	0.000	0.000	0.000
414	A	459	LEU	0	-0.072	-0.049	43.780	0.008	0.008	0.000	0.000	0.000	0.000
415	A	460	ILE	0	-0.030	-0.014	45.720	-0.024	-0.024	0.000	0.000	0.000	0.000
416	A	461	GLY	0	0.027	0.018	45.874	-0.066	-0.066	0.000	0.000	0.000	0.000
417	A	462	TYR	0	-0.085	-0.049	39.941	0.099	0.099	0.000	0.000	0.000	0.000
418	A	463	PHE	0	-0.005	-0.017	44.615	0.043	0.043	0.000	0.000	0.000	0.000
419	A	464	HIS	0	-0.004	0.015	47.668	-0.193	-0.193	0.000	0.000	0.000	0.000
420	A	465	PRO	0	-0.038	-0.019	48.464	0.076	0.076	0.000	0.000	0.000	0.000
421	A	466	PRO	0	-0.044	-0.020	48.700	0.033	0.033	0.000	0.000	0.000	0.000
422	A	467	ASP	-1	-0.873	-0.939	49.559	6.194	6.194	0.000	0.000	0.000	0.000
423	A	468	GLU	-1	-0.908	-0.979	52.143	5.476	5.476	0.000	0.000	0.000	0.000
424	A	469	HIS	0	-0.053	-0.033	52.877	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	470	LEU	0	-0.007	0.031	47.436	0.060	0.060	0.000	0.000	0.000	0.000
426	A	471	GLU	-1	-0.796	-0.912	49.317	5.989	5.989	0.000	0.000	0.000	0.000
427	A	472	HIS	0	-0.015	-0.012	50.883	0.039	0.039	0.000	0.000	0.000	0.000
428	A	473	GLU	-1	-0.810	-0.922	47.372	6.483	6.483	0.000	0.000	0.000	0.000
429	A	474	ASP	-1	-0.811	-0.865	45.122	6.994	6.994	0.000	0.000	0.000	0.000
430	A	475	LYS	1	0.874	0.937	47.266	-5.750	-5.750	0.000	0.000	0.000	0.000
431	A	476	GLN	0	-0.002	-0.006	49.561	0.056	0.056	0.000	0.000	0.000	0.000
432	A	477	ASN	0	-0.075	-0.036	44.341	0.147	0.147	0.000	0.000	0.000	0.000
433	A	478	ARG	1	0.843	0.897	42.559	-6.961	-6.961	0.000	0.000	0.000	0.000
434	A	479	LEU	0	0.004	-0.002	46.377	0.026	0.026	0.000	0.000	0.000	0.000
435	A	480	ARG	1	0.851	0.928	45.407	-6.709	-6.709	0.000	0.000	0.000	0.000
436	A	481	ALA	0	-0.010	0.002	42.889	0.044	0.044	0.000	0.000	0.000	0.000
437	A	482	LEU	0	-0.004	0.001	44.527	0.070	0.070	0.000	0.000	0.000	0.000
438	A	483	LYS	1	1.012	1.007	47.193	-6.006	-6.006	0.000	0.000	0.000	0.000
439	A	484	ASN	0	-0.016	0.007	41.726	-0.061	-0.061	0.000	0.000	0.000	0.000
440	A	485	ARG	1	0.810	0.877	40.913	-7.488	-7.488	0.000	0.000	0.000	0.000
441	A	486	GLN	0	-0.025	-0.025	45.019	0.056	0.056	0.000	0.000	0.000	0.000
442	A	487	ASN	0	-0.039	-0.018	47.514	-0.130	-0.130	0.000	0.000	0.000	0.000
443	A	488	LEU	0	-0.002	-0.003	41.384	0.013	0.013	0.000	0.000	0.000	0.000
444	A	489	PHE	0	0.012	-0.011	43.040	0.060	0.060	0.000	0.000	0.000	0.000
445	A	490	GLN	0	-0.044	-0.028	46.781	-0.145	-0.145	0.000	0.000	0.000	0.000
446	A	491	GLU	-1	-0.873	-0.932	46.884	6.461	6.461	0.000	0.000	0.000	0.000
447	A	492	GLU	-1	-0.819	-0.908	43.307	7.495	7.495	0.000	0.000	0.000	0.000
448	A	493	GLY	0	0.013	0.018	46.663	0.021	0.021	0.000	0.000	0.000	0.000
449	A	494	MET	0	-0.051	-0.033	45.404	-0.026	-0.026	0.000	0.000	0.000	0.000
450	A	495	ILE	0	0.037	0.021	49.238	-0.040	-0.040	0.000	0.000	0.000	0.000
451	A	496	ASN	0	0.030	0.007	52.854	-0.148	-0.148	0.000	0.000	0.000	0.000
452	A	497	LEU	0	0.020	0.030	47.002	-0.042	-0.042	0.000	0.000	0.000	0.000
453	A	498	VAL	0	0.019	0.001	50.561	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	499	LEU	0	0.001	-0.008	52.668	-0.065	-0.065	0.000	0.000	0.000	0.000
455	A	500	GLU	-1	-0.781	-0.860	53.172	5.816	5.816	0.000	0.000	0.000	0.000
456	A	501	CYS	0	-0.103	-0.059	51.329	0.007	0.007	0.000	0.000	0.000	0.000
457	A	502	ILE	0	-0.023	-0.014	54.076	-0.060	-0.060	0.000	0.000	0.000	0.000
458	A	503	ASP	-1	-0.873	-0.935	57.319	5.342	5.342	0.000	0.000	0.000	0.000
459	A	504	ARG	1	0.738	0.841	54.371	-5.985	-5.985	0.000	0.000	0.000	0.000
460	A	505	LEU	0	-0.048	-0.023	54.625	-0.034	-0.034	0.000	0.000	0.000	0.000
461	A	506	HIS	0	0.019	0.006	58.533	-0.046	-0.046	0.000	0.000	0.000	0.000
462	A	507	VAL	0	-0.015	0.021	60.919	-0.101	-0.101	0.000	0.000	0.000	0.000
463	A	508	TYR	0	-0.067	-0.033	58.644	-0.095	-0.095	0.000	0.000	0.000	0.000
464	A	509	SER	0	0.036	0.013	63.616	0.013	0.013	0.000	0.000	0.000	0.000
465	A	510	SER	0	-0.022	-0.021	65.166	-0.044	-0.044	0.000	0.000	0.000	0.000
466	A	511	ALA	0	0.067	0.029	61.643	0.050	0.050	0.000	0.000	0.000	0.000
467	A	512	ALA	0	0.018	0.008	61.833	0.071	0.071	0.000	0.000	0.000	0.000
468	A	513	HIS	0	0.010	0.022	63.953	0.015	0.015	0.000	0.000	0.000	0.000
469	A	514	PHE	0	0.028	0.008	55.047	0.045	0.045	0.000	0.000	0.000	0.000
470	A	515	ALA	0	-0.001	-0.010	59.295	0.081	0.081	0.000	0.000	0.000	0.000
471	A	516	ASP	-1	-1.012	-0.985	59.927	5.154	5.154	0.000	0.000	0.000	0.000
472	A	517	VAL	0	-0.039	-0.004	58.441	0.021	0.021	0.000	0.000	0.000	0.000
473	A	518	ALA	0	-0.025	-0.027	55.237	0.086	0.086	0.000	0.000	0.000	0.000
474	A	519	GLY	0	0.003	0.013	55.024	0.138	0.138	0.000	0.000	0.000	0.000
475	A	520	ARG	1	0.815	0.870	54.400	-5.865	-5.865	0.000	0.000	0.000	0.000
476	A	521	GLU	-1	-0.855	-0.915	51.685	6.270	6.270	0.000	0.000	0.000	0.000
477	A	522	ALA	0	0.022	0.008	53.843	0.034	0.034	0.000	0.000	0.000	0.000
478	A	523	GLY	0	0.013	-0.001	54.778	-0.033	-0.033	0.000	0.000	0.000	0.000
479	A	524	GLU	-1	-0.898	-0.960	56.605	5.594	5.594	0.000	0.000	0.000	0.000
480	A	525	SER	0	-0.002	0.012	53.403	0.050	0.050	0.000	0.000	0.000	0.000
481	A	526	TRP	0	-0.037	0.002	55.468	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	527	LYS	1	0.922	0.953	57.672	-5.355	-5.355	0.000	0.000	0.000	0.000
483	A	528	SER	0	0.022	0.012	54.901	-0.011	-0.011	0.000	0.000	0.000	0.000
484	A	529	ILE	0	0.055	0.036	51.776	0.052	0.052	0.000	0.000	0.000	0.000
485	A	530	LEU	0	0.005	0.006	54.403	0.032	0.032	0.000	0.000	0.000	0.000
486	A	531	ASN	0	-0.012	-0.006	57.174	-0.065	-0.065	0.000	0.000	0.000	0.000
487	A	532	SER	0	0.022	0.006	51.986	0.021	0.021	0.000	0.000	0.000	0.000
488	A	533	LEU	0	-0.015	-0.002	51.675	0.068	0.068	0.000	0.000	0.000	0.000
489	A	534	TYR	0	-0.031	-0.039	54.241	-0.017	-0.017	0.000	0.000	0.000	0.000
490	A	535	GLU	-1	-0.906	-0.954	53.747	5.984	5.984	0.000	0.000	0.000	0.000
491	A	536	LEU	0	-0.016	-0.011	48.716	0.033	0.033	0.000	0.000	0.000	0.000
492	A	537	LEU	0	0.006	-0.004	52.517	0.038	0.038	0.000	0.000	0.000	0.000
493	A	538	ALA	0	-0.022	-0.014	54.773	-0.030	-0.030	0.000	0.000	0.000	0.000
494	A	539	ALA	0	-0.044	-0.029	51.627	-0.026	-0.026	0.000	0.000	0.000	0.000
495	A	540	LEU	0	-0.020	-0.002	49.026	0.048	0.048	0.000	0.000	0.000	0.000
496	A	541	ILE	0	0.032	0.012	52.445	0.013	0.013	0.000	0.000	0.000	0.000
497	A	542	ARG	1	0.925	0.984	52.750	-6.067	-6.067	0.000	0.000	0.000	0.000
498	A	543	GLY	0	-0.010	0.004	54.684	0.091	0.091	0.000	0.000	0.000	0.000
499	A	544	ASN	0	-0.019	-0.007	53.867	0.077	0.077	0.000	0.000	0.000	0.000

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