FMO DATABASE

FMODB ID: 6Y9VZ

Calculation Name: 4M57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M57

Chain ID: A

ChEMBL ID:

UniProt ID: B8Y6I0

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	707
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13701212.49853
FMO2-HF: Nuclear repulsion	13422276.477526
FMO2-HF: Total energy	-278936.021003
FMO2-MP2: Total energy	-279731.242228

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:69:HIS)

Summations of interaction energy for fragment #1(A:69:HIS)

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.
-22.547	-14.987	11.24	-8.557	-10.243	-0.015

Interaction energy analysis for fragmet #1(A:69:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.009

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	71	PHE	0	-0.043	-0.029	3.238	-7.998	-2.824	0.065	-2.573	-2.667	0.011
4	A	72	LEU	0	-0.025	0.011	2.968	-5.299	-3.212	0.470	-0.891	-1.666	0.008
5	A	73	SER	0	0.024	0.015	4.881	-1.499	-1.485	-0.001	-0.011	-0.002	0.000
6	A	74	PRO	0	0.059	-0.001	6.105	0.391	0.391	0.000	0.000	0.000	0.000
7	A	75	ASP	-1	-0.844	-0.917	7.079	0.832	0.832	0.000	0.000	0.000	0.000
8	A	76	ALA	0	-0.016	-0.007	7.135	-0.183	-0.183	0.000	0.000	0.000	0.000
9	A	77	GLN	0	-0.027	-0.007	2.262	-2.997	-3.652	10.698	-4.971	-5.073	-0.034
10	A	78	VAL	0	0.030	0.011	4.844	-0.903	-0.829	-0.001	-0.004	-0.069	0.000
11	A	79	LEU	0	0.005	0.012	8.140	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	80	VAL	0	0.019	0.002	4.706	-0.305	-0.235	-0.001	-0.002	-0.067	0.000
13	A	81	LEU	0	0.006	0.018	4.742	-0.506	-0.389	-0.001	-0.009	-0.107	0.000
14	A	82	ALA	0	-0.012	0.033	7.654	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	83	ILE	0	-0.015	-0.013	10.259	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	84	SER	0	-0.043	-0.048	8.473	-0.173	-0.173	0.000	0.000	0.000	0.000
17	A	85	SER	0	-0.046	-0.036	10.929	-0.144	-0.144	0.000	0.000	0.000	0.000
18	A	86	HIS	0	-0.010	0.008	12.678	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	87	PRO	0	0.009	0.009	15.754	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	88	LEU	0	0.087	0.018	16.762	0.055	0.055	0.000	0.000	0.000	0.000
21	A	89	PRO	0	-0.028	-0.012	19.165	0.046	0.046	0.000	0.000	0.000	0.000
22	A	90	THR	0	-0.001	-0.003	21.286	0.003	0.003	0.000	0.000	0.000	0.000
23	A	91	LEU	0	-0.001	0.012	14.848	0.021	0.021	0.000	0.000	0.000	0.000
24	A	92	ALA	0	-0.005	-0.009	18.813	0.045	0.045	0.000	0.000	0.000	0.000
25	A	93	ALA	0	0.007	0.019	20.752	0.036	0.036	0.000	0.000	0.000	0.000
26	A	94	PHE	0	0.035	0.009	13.769	0.019	0.019	0.000	0.000	0.000	0.000
27	A	95	LEU	0	0.022	0.004	14.539	0.048	0.048	0.000	0.000	0.000	0.000
28	A	96	ALA	0	0.008	0.002	17.810	0.049	0.049	0.000	0.000	0.000	0.000
29	A	97	SER	0	-0.093	-0.036	19.847	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	98	ARG	1	0.826	0.887	15.311	-0.551	-0.551	0.000	0.000	0.000	0.000
31	A	99	ARG	1	0.969	0.975	17.467	-0.367	-0.367	0.000	0.000	0.000	0.000
32	A	100	ASP	-1	-0.906	-0.933	19.291	0.524	0.524	0.000	0.000	0.000	0.000
33	A	101	GLU	-1	-0.895	-0.944	15.738	0.713	0.713	0.000	0.000	0.000	0.000
34	A	102	LEU	0	-0.001	0.009	13.110	0.160	0.160	0.000	0.000	0.000	0.000
35	A	103	LEU	0	-0.050	-0.030	15.683	0.106	0.106	0.000	0.000	0.000	0.000
36	A	104	ARG	1	0.931	0.969	16.726	-0.732	-0.732	0.000	0.000	0.000	0.000
37	A	105	ALA	0	-0.041	-0.009	11.559	0.108	0.108	0.000	0.000	0.000	0.000
38	A	106	ASP	-1	-0.827	-0.907	11.073	2.170	2.170	0.000	0.000	0.000	0.000
39	A	107	ILE	0	0.013	-0.014	10.807	0.437	0.437	0.000	0.000	0.000	0.000
40	A	108	THR	0	0.055	0.025	11.531	0.019	0.019	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.011	-0.016	7.585	0.163	0.163	0.000	0.000	0.000	0.000
42	A	110	LEU	0	-0.019	0.000	6.811	1.076	1.076	0.000	0.000	0.000	0.000
43	A	111	LEU	0	-0.001	0.016	7.650	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	112	LYS	1	0.959	0.975	6.908	-4.092	-4.092	0.000	0.000	0.000	0.000
45	A	113	ALA	0	-0.042	-0.022	3.397	-0.319	-0.056	0.008	-0.051	-0.219	0.000
46	A	114	LEU	0	-0.007	-0.014	5.062	-1.050	-0.990	-0.001	-0.001	-0.057	0.000
47	A	115	GLU	-1	-0.899	-0.959	7.862	-0.430	-0.430	0.000	0.000	0.000	0.000
48	A	116	LEU	0	-0.087	-0.033	3.616	-0.693	-0.337	0.004	-0.044	-0.316	0.000
49	A	117	SER	0	-0.044	-0.004	5.397	-1.584	-1.584	0.000	0.000	0.000	0.000
50	A	118	GLY	0	0.044	0.033	7.029	-0.353	-0.353	0.000	0.000	0.000	0.000
51	A	119	HIS	0	-0.060	-0.033	8.909	0.038	0.038	0.000	0.000	0.000	0.000
52	A	120	TRP	0	0.111	0.050	11.804	0.309	0.309	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.925	-0.969	13.769	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	122	TRP	0	-0.023	-0.023	12.229	0.044	0.044	0.000	0.000	0.000	0.000
55	A	123	ALA	0	-0.025	-0.003	11.759	0.125	0.125	0.000	0.000	0.000	0.000
56	A	124	LEU	0	0.048	0.002	13.097	0.056	0.056	0.000	0.000	0.000	0.000
57	A	125	ALA	0	-0.062	-0.020	16.210	0.008	0.008	0.000	0.000	0.000	0.000
58	A	126	LEU	0	-0.008	-0.006	11.479	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	127	LEU	0	0.018	0.003	15.481	0.010	0.010	0.000	0.000	0.000	0.000
60	A	128	ARG	1	0.943	0.963	17.133	-0.311	-0.311	0.000	0.000	0.000	0.000
61	A	129	TRP	0	-0.056	-0.018	17.484	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	130	ALA	0	0.046	0.006	17.189	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	131	GLY	0	-0.030	-0.016	19.275	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	132	LYS	1	0.883	0.952	22.206	-0.335	-0.335	0.000	0.000	0.000	0.000
65	A	133	GLU	-1	-0.928	-0.950	21.682	0.425	0.425	0.000	0.000	0.000	0.000
66	A	134	GLY	0	-0.018	-0.020	23.437	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	135	ALA	0	-0.018	-0.028	17.806	0.017	0.017	0.000	0.000	0.000	0.000
68	A	136	ALA	0	-0.006	0.042	18.351	0.101	0.101	0.000	0.000	0.000	0.000
69	A	137	ASP	-1	-0.824	-0.927	17.946	0.973	0.973	0.000	0.000	0.000	0.000
70	A	138	ALA	0	0.018	-0.001	19.212	0.036	0.036	0.000	0.000	0.000	0.000
71	A	139	SER	0	-0.037	-0.012	16.172	0.029	0.029	0.000	0.000	0.000	0.000
72	A	140	ALA	0	0.030	0.019	15.030	0.086	0.086	0.000	0.000	0.000	0.000
73	A	141	LEU	0	0.032	0.006	16.090	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	142	GLU	-1	-0.781	-0.896	18.611	0.538	0.538	0.000	0.000	0.000	0.000
75	A	143	MET	0	-0.065	-0.009	10.689	0.071	0.071	0.000	0.000	0.000	0.000
76	A	144	VAL	0	0.011	-0.009	14.269	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	145	VAL	0	0.018	0.019	15.890	-0.120	-0.120	0.000	0.000	0.000	0.000
78	A	146	ARG	1	0.967	0.983	12.828	-0.622	-0.622	0.000	0.000	0.000	0.000
79	A	147	ALA	0	-0.066	-0.028	13.079	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	148	LEU	0	0.040	0.016	14.401	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	149	GLY	0	0.017	0.012	17.429	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	150	ARG	1	0.855	0.920	8.143	0.285	0.285	0.000	0.000	0.000	0.000
83	A	151	GLU	-1	-0.940	-0.969	12.949	-0.450	-0.450	0.000	0.000	0.000	0.000
84	A	152	GLY	0	-0.042	-0.010	16.295	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	153	GLN	0	-0.018	-0.011	18.744	0.022	0.022	0.000	0.000	0.000	0.000
86	A	154	HIS	0	0.065	0.021	21.089	0.070	0.070	0.000	0.000	0.000	0.000
87	A	155	ASP	-1	-0.893	-0.947	24.153	0.016	0.016	0.000	0.000	0.000	0.000
88	A	156	ALA	0	0.029	0.007	21.757	0.023	0.023	0.000	0.000	0.000	0.000
89	A	157	VAL	0	0.007	0.013	20.970	0.042	0.042	0.000	0.000	0.000	0.000
90	A	158	CYS	0	-0.096	-0.060	23.366	0.020	0.020	0.000	0.000	0.000	0.000
91	A	159	ALA	0	0.044	0.023	25.567	0.009	0.009	0.000	0.000	0.000	0.000
92	A	160	LEU	0	-0.020	-0.008	20.319	0.019	0.019	0.000	0.000	0.000	0.000
93	A	161	LEU	0	-0.057	-0.055	23.792	0.022	0.022	0.000	0.000	0.000	0.000
94	A	162	ASP	-1	-0.934	-0.951	26.423	0.152	0.152	0.000	0.000	0.000	0.000
95	A	163	GLU	-1	-1.009	-0.982	25.717	0.237	0.237	0.000	0.000	0.000	0.000
96	A	164	THR	0	-0.064	-0.046	24.879	0.033	0.033	0.000	0.000	0.000	0.000
97	A	165	PRO	0	-0.035	0.017	27.530	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	166	LEU	0	-0.003	-0.013	25.515	0.030	0.030	0.000	0.000	0.000	0.000
99	A	167	PRO	0	0.015	-0.007	23.952	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	168	PRO	0	0.013	0.008	27.261	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	169	GLY	0	0.112	0.046	27.832	0.029	0.029	0.000	0.000	0.000	0.000
102	A	170	SER	0	-0.025	-0.007	28.076	0.013	0.013	0.000	0.000	0.000	0.000
103	A	171	ARG	1	0.841	0.917	23.941	-0.519	-0.519	0.000	0.000	0.000	0.000
104	A	172	LEU	0	-0.003	0.013	23.649	0.028	0.028	0.000	0.000	0.000	0.000
105	A	173	ASP	-1	-0.853	-0.923	20.802	0.481	0.481	0.000	0.000	0.000	0.000
106	A	174	VAL	0	0.018	0.002	22.574	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	175	ARG	1	0.863	0.924	19.384	-0.456	-0.456	0.000	0.000	0.000	0.000
108	A	176	ALA	0	-0.046	-0.007	18.869	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	177	TYR	0	0.026	0.003	19.866	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	178	THR	0	-0.016	0.003	21.778	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	179	THR	0	0.022	0.014	18.013	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	180	VAL	0	0.093	0.065	20.852	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	181	LEU	0	0.002	-0.001	22.798	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	182	HIS	0	-0.043	-0.030	23.271	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	183	ALA	0	-0.011	-0.018	22.568	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	184	LEU	0	-0.020	-0.009	24.675	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	185	SER	0	-0.043	-0.016	27.825	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.903	0.941	26.899	0.070	0.070	0.000	0.000	0.000	0.000
119	A	187	ALA	0	0.002	0.011	27.992	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	188	GLY	0	-0.010	0.002	29.853	0.000	0.000	0.000	0.000	0.000	0.000
121	A	189	ARG	1	0.888	0.953	28.593	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	190	TYR	0	0.059	0.011	31.705	0.009	0.009	0.000	0.000	0.000	0.000
123	A	191	GLU	-1	-0.864	-0.941	34.133	0.049	0.049	0.000	0.000	0.000	0.000
124	A	192	ARG	1	0.930	0.975	30.530	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	193	ALA	0	-0.009	0.003	29.839	0.017	0.017	0.000	0.000	0.000	0.000
126	A	194	LEU	0	-0.012	-0.022	30.898	0.018	0.018	0.000	0.000	0.000	0.000
127	A	195	GLU	-1	-0.865	-0.926	32.855	0.112	0.112	0.000	0.000	0.000	0.000
128	A	196	LEU	0	0.000	0.009	25.521	0.016	0.016	0.000	0.000	0.000	0.000
129	A	197	PHE	0	-0.006	-0.018	30.058	0.018	0.018	0.000	0.000	0.000	0.000
130	A	198	ALA	0	-0.003	-0.006	31.357	0.010	0.010	0.000	0.000	0.000	0.000
131	A	199	GLU	-1	-0.818	-0.895	29.925	0.243	0.243	0.000	0.000	0.000	0.000
132	A	200	LEU	0	0.000	-0.017	26.326	0.015	0.015	0.000	0.000	0.000	0.000
133	A	201	ARG	1	0.860	0.931	30.473	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	202	ARG	1	0.807	0.914	32.171	-0.233	-0.233	0.000	0.000	0.000	0.000
135	A	203	GLN	0	-0.030	-0.004	29.790	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	204	GLY	0	-0.047	-0.030	32.211	0.017	0.017	0.000	0.000	0.000	0.000
137	A	205	VAL	0	-0.006	0.000	27.818	0.005	0.005	0.000	0.000	0.000	0.000
138	A	206	ALA	0	-0.011	-0.006	30.843	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	207	PRO	0	-0.013	0.001	29.520	0.016	0.016	0.000	0.000	0.000	0.000
140	A	208	THR	0	0.042	0.011	25.922	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	209	LEU	0	0.062	0.029	28.804	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	210	VAL	0	0.019	-0.001	24.207	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	211	THR	0	-0.005	0.008	26.615	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	212	TYR	0	0.040	-0.002	28.421	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	213	ASN	0	0.000	0.000	29.440	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	214	VAL	0	-0.016	-0.006	26.390	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	215	VAL	0	-0.004	0.005	29.789	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	216	LEU	0	0.008	0.001	32.551	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	217	ASP	-1	-0.870	-0.930	31.613	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	218	VAL	0	-0.034	-0.011	31.611	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	219	TYR	0	0.006	-0.014	34.222	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	220	GLY	0	0.002	-0.015	37.175	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	221	ARG	1	0.754	0.872	31.747	0.031	0.031	0.000	0.000	0.000	0.000
154	A	222	MET	0	-0.040	-0.006	37.653	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	223	GLY	0	0.041	0.044	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	224	ARG	1	0.908	0.944	42.672	0.002	0.002	0.000	0.000	0.000	0.000
157	A	225	SER	0	0.033	0.009	41.562	0.007	0.007	0.000	0.000	0.000	0.000
158	A	226	TRP	0	0.047	0.024	42.922	0.005	0.005	0.000	0.000	0.000	0.000
159	A	227	PRO	0	0.053	0.017	44.575	0.003	0.003	0.000	0.000	0.000	0.000
160	A	228	ARG	1	0.926	0.979	38.532	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	229	ILE	0	0.048	0.015	39.633	0.007	0.007	0.000	0.000	0.000	0.000
162	A	230	VAL	0	0.020	0.010	41.032	0.004	0.004	0.000	0.000	0.000	0.000
163	A	231	ALA	0	0.024	0.018	42.702	0.004	0.004	0.000	0.000	0.000	0.000
164	A	232	LEU	0	-0.056	-0.034	35.366	0.007	0.007	0.000	0.000	0.000	0.000
165	A	233	LEU	0	-0.001	-0.006	38.621	0.006	0.006	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.920	-0.952	40.134	0.071	0.071	0.000	0.000	0.000	0.000
167	A	235	GLU	-1	-0.871	-0.940	36.316	0.131	0.131	0.000	0.000	0.000	0.000
168	A	236	MET	0	-0.062	-0.015	35.193	0.005	0.005	0.000	0.000	0.000	0.000
169	A	237	ARG	1	0.964	0.978	37.623	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	238	ALA	0	0.003	0.016	40.396	0.004	0.004	0.000	0.000	0.000	0.000
171	A	239	ALA	0	-0.052	-0.012	36.053	0.006	0.006	0.000	0.000	0.000	0.000
172	A	240	GLY	0	-0.027	-0.020	36.499	0.008	0.008	0.000	0.000	0.000	0.000
173	A	241	VAL	0	-0.070	-0.034	32.964	0.005	0.005	0.000	0.000	0.000	0.000
174	A	242	GLU	-1	-0.885	-0.936	35.005	0.057	0.057	0.000	0.000	0.000	0.000
175	A	243	PRO	0	-0.045	-0.035	34.486	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	244	ASP	-1	-0.740	-0.868	30.500	0.019	0.019	0.000	0.000	0.000	0.000
177	A	245	GLY	0	-0.005	-0.004	32.864	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	246	PHE	0	-0.044	-0.033	27.544	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	247	THR	0	0.048	0.028	32.392	0.002	0.002	0.000	0.000	0.000	0.000
180	A	248	ALA	0	0.023	0.022	34.640	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	249	SER	0	-0.013	-0.015	34.713	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	250	THR	0	-0.038	-0.019	33.452	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	251	VAL	0	-0.002	0.007	35.942	0.000	0.000	0.000	0.000	0.000	0.000
184	A	252	ILE	0	0.046	0.021	39.152	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	253	ALA	0	0.003	-0.003	37.706	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	254	ALA	0	-0.059	-0.030	38.791	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	255	CYS	0	-0.007	0.017	40.320	0.002	0.002	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.073	-0.028	41.815	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	257	ARG	1	0.864	0.922	35.813	0.026	0.026	0.000	0.000	0.000	0.000
190	A	258	ASP	-1	-0.864	-0.937	43.282	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	259	GLY	0	-0.003	0.022	46.316	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	260	LEU	0	-0.013	-0.009	45.352	0.001	0.001	0.000	0.000	0.000	0.000
193	A	261	VAL	0	-0.010	-0.021	48.033	0.000	0.000	0.000	0.000	0.000	0.000
194	A	262	ASP	-1	-0.845	-0.927	49.840	0.003	0.003	0.000	0.000	0.000	0.000
195	A	263	GLU	-1	-0.916	-0.948	47.669	0.015	0.015	0.000	0.000	0.000	0.000
196	A	264	ALA	0	-0.023	-0.016	45.577	0.002	0.002	0.000	0.000	0.000	0.000
197	A	265	VAL	0	-0.050	-0.026	46.536	0.000	0.000	0.000	0.000	0.000	0.000
198	A	266	ALA	0	0.056	0.039	49.072	0.001	0.001	0.000	0.000	0.000	0.000
199	A	267	PHE	0	-0.025	-0.017	39.972	0.003	0.003	0.000	0.000	0.000	0.000
200	A	268	PHE	0	-0.024	-0.025	43.179	0.002	0.002	0.000	0.000	0.000	0.000
201	A	269	GLU	-1	-0.922	-0.968	45.597	0.007	0.007	0.000	0.000	0.000	0.000
202	A	270	ASP	-1	-0.872	-0.932	45.722	0.039	0.039	0.000	0.000	0.000	0.000
203	A	271	LEU	0	-0.063	-0.040	39.970	0.003	0.003	0.000	0.000	0.000	0.000
204	A	272	LYS	1	0.959	0.977	43.668	0.003	0.003	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.013	0.009	46.079	0.001	0.001	0.000	0.000	0.000	0.000
206	A	274	ARG	1	0.758	0.879	43.462	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	275	GLY	0	0.011	0.011	43.935	0.004	0.004	0.000	0.000	0.000	0.000
208	A	276	HIS	0	-0.082	-0.035	39.284	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	277	ALA	0	0.008	-0.010	39.926	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	278	PRO	0	-0.045	-0.015	39.335	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	279	SER	0	0.049	0.027	35.621	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	280	VAL	0	0.087	0.013	37.030	0.002	0.002	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.015	0.001	33.482	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	282	THR	0	0.008	-0.002	36.834	0.001	0.001	0.000	0.000	0.000	0.000
215	A	283	TYR	0	0.029	0.008	39.348	0.002	0.002	0.000	0.000	0.000	0.000
216	A	284	ASN	0	0.007	-0.008	39.041	0.001	0.001	0.000	0.000	0.000	0.000
217	A	285	ALA	0	-0.013	0.006	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	286	LEU	0	0.036	-0.002	40.685	0.002	0.002	0.000	0.000	0.000	0.000
219	A	287	LEU	0	-0.017	-0.006	43.941	0.001	0.001	0.000	0.000	0.000	0.000
220	A	288	GLN	0	-0.019	-0.010	40.274	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	289	VAL	0	-0.014	-0.008	43.781	0.000	0.000	0.000	0.000	0.000	0.000
222	A	290	PHE	0	0.024	0.009	45.978	0.001	0.001	0.000	0.000	0.000	0.000
223	A	291	GLY	0	0.001	0.005	47.490	0.000	0.000	0.000	0.000	0.000	0.000
224	A	292	LYS	1	0.889	0.925	41.481	0.044	0.044	0.000	0.000	0.000	0.000
225	A	293	ALA	0	-0.007	0.008	48.161	0.001	0.001	0.000	0.000	0.000	0.000
226	A	294	GLY	0	-0.004	0.010	51.161	0.001	0.001	0.000	0.000	0.000	0.000
227	A	295	ASN	0	-0.033	-0.024	52.452	0.001	0.001	0.000	0.000	0.000	0.000
228	A	296	TYR	0	0.066	0.025	53.110	0.000	0.000	0.000	0.000	0.000	0.000
229	A	297	THR	0	0.020	-0.035	54.445	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	298	GLU	-1	-0.837	-0.888	52.374	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	299	ALA	0	-0.017	-0.002	50.226	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	300	LEU	0	-0.006	-0.006	50.620	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	301	ARG	1	0.954	0.981	52.425	0.015	0.015	0.000	0.000	0.000	0.000
234	A	302	VAL	0	-0.006	0.005	46.339	0.000	0.000	0.000	0.000	0.000	0.000
235	A	303	LEU	0	-0.020	-0.017	47.352	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	304	GLY	0	0.020	0.013	49.182	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	305	GLU	-1	-0.884	-0.961	48.048	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	306	MET	0	-0.039	0.010	42.691	0.000	0.000	0.000	0.000	0.000	0.000
239	A	307	GLU	-1	-0.922	-0.960	46.033	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	308	GLN	0	-0.015	0.002	48.441	0.000	0.000	0.000	0.000	0.000	0.000
241	A	309	ASN	0	-0.103	-0.072	45.556	0.005	0.005	0.000	0.000	0.000	0.000
242	A	310	GLY	0	0.007	0.006	43.552	0.000	0.000	0.000	0.000	0.000	0.000
243	A	311	CYS	0	-0.109	-0.038	41.668	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	312	GLN	0	-0.017	-0.017	42.842	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	313	PRO	0	-0.060	-0.017	44.814	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	314	ASP	-1	-0.812	-0.891	41.393	-0.102	-0.102	0.000	0.000	0.000	0.000
247	A	315	ALA	0	0.007	-0.014	44.729	0.004	0.004	0.000	0.000	0.000	0.000
248	A	316	VAL	0	-0.006	-0.017	39.288	0.001	0.001	0.000	0.000	0.000	0.000
249	A	317	THR	0	0.039	0.022	42.709	0.001	0.001	0.000	0.000	0.000	0.000
250	A	318	TYR	0	0.048	0.012	44.007	0.004	0.004	0.000	0.000	0.000	0.000
251	A	319	ASN	0	0.032	0.007	44.533	0.006	0.006	0.000	0.000	0.000	0.000
252	A	320	GLU	-1	-0.935	-0.964	39.981	-0.089	-0.089	0.000	0.000	0.000	0.000
253	A	321	LEU	0	0.012	0.043	44.022	0.003	0.003	0.000	0.000	0.000	0.000
254	A	322	ALA	0	0.010	0.008	47.054	0.003	0.003	0.000	0.000	0.000	0.000
255	A	323	GLY	0	-0.011	-0.019	46.188	0.002	0.002	0.000	0.000	0.000	0.000
256	A	324	THR	0	-0.068	-0.077	44.626	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	325	TYR	0	0.040	0.029	46.577	0.002	0.002	0.000	0.000	0.000	0.000
258	A	326	ALA	0	-0.012	-0.008	49.897	0.002	0.002	0.000	0.000	0.000	0.000
259	A	327	ARG	1	0.862	0.924	42.845	0.080	0.080	0.000	0.000	0.000	0.000
260	A	328	ALA	0	-0.040	0.003	48.425	0.001	0.001	0.000	0.000	0.000	0.000
261	A	329	GLY	0	-0.010	0.003	49.833	0.004	0.004	0.000	0.000	0.000	0.000
262	A	330	PHE	0	-0.036	-0.005	51.915	0.001	0.001	0.000	0.000	0.000	0.000
263	A	331	PHE	0	0.051	-0.008	54.260	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	332	GLU	-1	-0.888	-0.937	55.816	-0.039	-0.039	0.000	0.000	0.000	0.000
265	A	333	GLU	-1	-0.854	-0.932	54.348	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	334	ALA	0	-0.028	-0.014	52.304	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	335	ALA	0	-0.035	-0.019	53.574	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	336	ARG	1	0.939	0.984	56.468	0.036	0.036	0.000	0.000	0.000	0.000
269	A	337	CYS	0	-0.038	-0.018	50.913	0.000	0.000	0.000	0.000	0.000	0.000
270	A	338	LEU	0	-0.027	-0.017	51.529	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	339	ASP	-1	-0.924	-0.938	54.213	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	340	THR	0	0.007	-0.022	54.377	0.000	0.000	0.000	0.000	0.000	0.000
273	A	341	MET	0	-0.085	-0.033	48.358	0.000	0.000	0.000	0.000	0.000	0.000
274	A	342	ALA	0	0.011	0.010	53.279	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	343	SER	0	-0.043	-0.016	56.111	0.000	0.000	0.000	0.000	0.000	0.000
276	A	344	LYS	1	0.913	0.953	52.506	0.054	0.054	0.000	0.000	0.000	0.000
277	A	345	GLY	0	-0.021	0.014	53.507	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	346	LEU	0	-0.046	-0.009	48.253	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	347	LEU	0	0.031	-0.005	46.343	0.002	0.002	0.000	0.000	0.000	0.000
280	A	348	PRO	0	0.017	0.014	47.928	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	349	ASN	0	-0.025	-0.012	42.918	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	350	ALA	0	0.043	0.028	45.678	0.002	0.002	0.000	0.000	0.000	0.000
283	A	351	PHE	0	0.016	-0.015	43.169	0.005	0.005	0.000	0.000	0.000	0.000
284	A	352	THR	0	0.004	0.006	45.501	0.003	0.003	0.000	0.000	0.000	0.000
285	A	353	TYR	0	0.111	0.052	47.712	0.006	0.006	0.000	0.000	0.000	0.000
286	A	354	ASN	0	0.040	-0.014	47.653	0.008	0.008	0.000	0.000	0.000	0.000
287	A	355	THR	0	-0.047	-0.005	46.849	0.003	0.003	0.000	0.000	0.000	0.000
288	A	356	VAL	0	0.042	0.014	49.437	0.004	0.004	0.000	0.000	0.000	0.000
289	A	357	MET	0	-0.062	-0.010	52.733	0.003	0.003	0.000	0.000	0.000	0.000
290	A	358	THR	0	0.008	-0.016	50.629	0.002	0.002	0.000	0.000	0.000	0.000
291	A	359	ALA	0	-0.019	0.012	52.808	0.003	0.003	0.000	0.000	0.000	0.000
292	A	360	TYR	0	0.003	-0.017	54.200	0.004	0.004	0.000	0.000	0.000	0.000
293	A	361	GLY	0	0.079	0.007	56.325	0.002	0.002	0.000	0.000	0.000	0.000
294	A	362	ASN	0	-0.051	-0.004	52.348	0.002	0.002	0.000	0.000	0.000	0.000
295	A	363	VAL	0	-0.033	0.001	56.445	0.002	0.002	0.000	0.000	0.000	0.000
296	A	364	GLY	0	-0.089	-0.057	59.046	0.003	0.003	0.000	0.000	0.000	0.000
297	A	365	LYS	1	0.854	0.909	60.569	0.044	0.044	0.000	0.000	0.000	0.000
298	A	366	VAL	0	0.016	0.004	60.315	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	367	ASP	-1	-0.843	-0.930	61.519	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	368	GLU	-1	-0.780	-0.890	61.330	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	369	ALA	0	-0.001	0.006	57.617	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	370	LEU	0	-0.052	-0.040	58.447	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	371	ALA	0	0.032	0.030	60.642	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	372	LEU	0	0.007	-0.002	54.838	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	373	PHE	0	-0.020	-0.015	53.872	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	374	ASP	-1	-0.902	-0.953	57.333	-0.070	-0.070	0.000	0.000	0.000	0.000
307	A	375	GLN	0	-0.012	-0.002	57.587	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	376	MET	0	-0.063	-0.027	49.742	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	377	LYS	1	0.873	0.922	54.876	0.076	0.076	0.000	0.000	0.000	0.000
310	A	378	LYS	1	0.981	0.996	56.604	0.065	0.065	0.000	0.000	0.000	0.000
311	A	379	THR	0	-0.056	-0.028	53.519	0.000	0.000	0.000	0.000	0.000	0.000
312	A	380	GLY	0	-0.025	-0.001	53.875	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	381	PHE	0	-0.015	-0.005	47.454	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	382	VAL	0	0.028	0.013	50.425	0.003	0.003	0.000	0.000	0.000	0.000
315	A	383	PRO	0	-0.049	0.002	49.789	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	384	ASN	0	0.072	0.019	45.181	0.001	0.001	0.000	0.000	0.000	0.000
317	A	385	VAL	0	0.077	0.021	47.421	0.005	0.005	0.000	0.000	0.000	0.000
318	A	386	ASN	0	-0.016	-0.021	43.855	0.007	0.007	0.000	0.000	0.000	0.000
319	A	387	THR	0	-0.023	0.006	48.067	0.004	0.004	0.000	0.000	0.000	0.000
320	A	388	TYR	0	0.077	0.017	50.320	0.006	0.006	0.000	0.000	0.000	0.000
321	A	389	ASN	0	0.059	0.086	49.256	0.008	0.008	0.000	0.000	0.000	0.000
322	A	390	LEU	0	-0.039	0.005	49.064	0.004	0.004	0.000	0.000	0.000	0.000
323	A	391	VAL	0	0.057	0.017	52.085	0.005	0.005	0.000	0.000	0.000	0.000
324	A	392	LEU	0	0.004	-0.003	55.331	0.004	0.004	0.000	0.000	0.000	0.000
325	A	393	GLY	0	0.050	0.020	54.738	0.004	0.004	0.000	0.000	0.000	0.000
326	A	394	MET	0	-0.072	-0.007	52.903	0.005	0.005	0.000	0.000	0.000	0.000
327	A	395	LEU	0	-0.033	-0.020	57.222	0.004	0.004	0.000	0.000	0.000	0.000
328	A	396	GLY	0	0.033	-0.009	59.067	0.003	0.003	0.000	0.000	0.000	0.000
329	A	397	LYS	1	0.924	0.958	55.762	0.060	0.060	0.000	0.000	0.000	0.000
330	A	398	LYS	1	0.839	0.971	60.292	0.051	0.051	0.000	0.000	0.000	0.000
331	A	399	SER	0	0.045	0.006	63.722	0.002	0.002	0.000	0.000	0.000	0.000
332	A	400	ARG	1	0.887	0.959	64.094	0.052	0.052	0.000	0.000	0.000	0.000
333	A	401	PHE	0	0.022	-0.015	65.662	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	402	THR	0	0.050	0.030	65.912	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	403	VAL	0	0.091	0.046	64.158	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	404	MET	0	-0.074	-0.012	59.897	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	405	LEU	0	-0.009	-0.016	61.602	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	406	GLU	-1	-0.934	-0.956	63.646	-0.063	-0.063	0.000	0.000	0.000	0.000
339	A	407	MET	0	0.000	0.005	57.115	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	408	LEU	0	-0.003	-0.003	58.126	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	409	GLY	0	0.001	-0.011	59.630	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	410	GLU	-1	-0.898	-0.947	58.785	-0.079	-0.079	0.000	0.000	0.000	0.000
343	A	411	MET	0	-0.032	0.001	53.152	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	412	SER	0	-0.010	-0.007	56.087	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	413	ARG	1	0.962	0.983	57.564	0.076	0.076	0.000	0.000	0.000	0.000
346	A	414	SER	0	-0.054	-0.019	55.346	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	415	GLY	0	0.008	0.007	54.198	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	416	CYS	0	-0.099	-0.019	50.695	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	417	THR	0	0.044	0.007	51.165	0.003	0.003	0.000	0.000	0.000	0.000
350	A	418	PRO	0	-0.005	-0.005	51.294	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	419	ASN	0	0.082	0.056	47.618	0.002	0.002	0.000	0.000	0.000	0.000
352	A	420	ARG	1	0.947	0.923	48.085	0.119	0.119	0.000	0.000	0.000	0.000
353	A	421	VAL	0	0.002	0.010	47.170	0.005	0.005	0.000	0.000	0.000	0.000
354	A	422	THR	0	0.016	-0.039	50.425	0.003	0.003	0.000	0.000	0.000	0.000
355	A	423	TRP	0	0.016	0.011	53.386	0.007	0.007	0.000	0.000	0.000	0.000
356	A	424	ASN	0	0.005	-0.018	51.571	0.007	0.007	0.000	0.000	0.000	0.000
357	A	425	THR	0	-0.048	-0.023	52.827	0.004	0.004	0.000	0.000	0.000	0.000
358	A	426	MET	0	-0.051	-0.007	55.360	0.003	0.003	0.000	0.000	0.000	0.000
359	A	427	LEU	0	0.041	0.010	58.137	0.004	0.004	0.000	0.000	0.000	0.000
360	A	428	ALA	0	-0.025	0.002	56.754	0.003	0.003	0.000	0.000	0.000	0.000
361	A	429	VAL	0	0.040	0.041	58.781	0.001	0.001	0.000	0.000	0.000	0.000
362	A	430	SER	0	-0.077	-0.047	61.984	0.001	0.001	0.000	0.000	0.000	0.000
363	A	431	GLY	0	0.098	0.039	65.016	0.000	0.000	0.000	0.000	0.000	0.000
364	A	432	LYS	1	0.935	0.969	68.290	0.038	0.038	0.000	0.000	0.000	0.000
365	A	433	ARG	1	0.903	0.914	71.412	0.042	0.042	0.000	0.000	0.000	0.000
366	A	434	GLY	0	0.065	0.029	72.053	0.000	0.000	0.000	0.000	0.000	0.000
367	A	435	MET	0	0.025	0.072	64.695	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	436	GLU	-1	-0.816	-0.916	68.325	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	437	ASP	-1	-0.856	-0.919	69.766	-0.053	-0.053	0.000	0.000	0.000	0.000
370	A	438	TYR	0	-0.022	0.033	61.548	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	439	VAL	0	0.014	-0.005	64.112	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	440	THR	0	-0.111	-0.074	65.491	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	441	ARG	1	1.031	1.013	66.771	0.057	0.057	0.000	0.000	0.000	0.000
374	A	442	VAL	0	-0.013	-0.010	60.881	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	443	LEU	0	-0.013	-0.008	62.204	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	444	GLU	-1	-0.969	-0.989	63.396	-0.066	-0.066	0.000	0.000	0.000	0.000
377	A	445	GLY	0	0.028	0.004	62.400	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	446	MET	0	-0.061	-0.027	57.830	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	447	ARG	1	0.890	0.939	59.402	0.072	0.072	0.000	0.000	0.000	0.000
380	A	448	SER	0	-0.109	-0.062	61.826	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	449	SER	0	-0.037	-0.016	57.818	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	450	GLY	0	0.017	0.026	55.977	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	451	VAL	0	-0.068	-0.030	54.328	0.002	0.002	0.000	0.000	0.000	0.000
384	A	452	GLU	-1	-0.848	-0.911	53.305	-0.096	-0.096	0.000	0.000	0.000	0.000
385	A	453	LEU	0	-0.038	-0.029	54.295	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	454	SER	0	-0.007	0.004	52.040	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	455	ARG	1	0.994	0.920	53.420	0.087	0.087	0.000	0.000	0.000	0.000
388	A	456	ASP	-1	-0.890	-0.958	51.632	-0.094	-0.094	0.000	0.000	0.000	0.000
389	A	457	THR	0	-0.015	-0.008	54.302	0.002	0.002	0.000	0.000	0.000	0.000
390	A	458	TYR	0	0.097	0.060	56.287	0.004	0.004	0.000	0.000	0.000	0.000
391	A	459	ASN	0	0.020	-0.001	56.538	0.004	0.004	0.000	0.000	0.000	0.000
392	A	460	THR	0	-0.013	0.000	56.194	0.003	0.003	0.000	0.000	0.000	0.000
393	A	461	LEU	0	0.020	0.013	58.594	0.003	0.003	0.000	0.000	0.000	0.000
394	A	462	ILE	0	-0.037	-0.012	61.760	0.003	0.003	0.000	0.000	0.000	0.000
395	A	463	ALA	0	-0.001	0.001	60.892	0.003	0.003	0.000	0.000	0.000	0.000
396	A	464	ALA	0	-0.005	0.000	62.241	0.003	0.003	0.000	0.000	0.000	0.000
397	A	465	TYR	0	0.010	-0.017	63.897	0.002	0.002	0.000	0.000	0.000	0.000
398	A	466	GLY	0	-0.006	-0.037	66.301	0.002	0.002	0.000	0.000	0.000	0.000
399	A	467	ARG	1	0.869	0.929	60.774	0.061	0.061	0.000	0.000	0.000	0.000
400	A	468	CYS	0	-0.058	-0.040	67.254	0.001	0.001	0.000	0.000	0.000	0.000
401	A	469	GLY	0	-0.014	-0.010	70.521	0.002	0.002	0.000	0.000	0.000	0.000
402	A	470	SER	0	0.001	0.039	70.589	0.000	0.000	0.000	0.000	0.000	0.000
403	A	471	ARG	1	0.875	0.907	71.354	0.040	0.040	0.000	0.000	0.000	0.000
404	A	472	THR	0	0.015	-0.004	72.251	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	473	ASN	0	0.005	-0.006	69.564	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	474	ALA	0	0.015	0.005	67.641	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	475	PHE	0	0.003	-0.023	67.611	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	476	LYS	1	0.948	0.996	69.460	0.055	0.055	0.000	0.000	0.000	0.000
409	A	477	MET	0	0.010	0.005	64.360	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	478	TYR	0	0.018	0.006	64.575	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	479	ASN	0	0.025	0.001	65.354	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	480	GLU	-1	-0.840	-0.888	63.643	-0.073	-0.073	0.000	0.000	0.000	0.000
413	A	481	MET	0	-0.044	-0.019	58.346	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	482	THR	0	-0.122	-0.076	61.802	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	483	SER	0	0.044	0.009	63.956	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	484	ALA	0	-0.079	-0.009	60.209	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	485	GLY	0	0.020	0.006	59.778	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	486	PHE	0	0.048	0.024	54.899	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	487	THR	0	-0.022	-0.057	56.237	0.003	0.003	0.000	0.000	0.000	0.000
420	A	488	PRO	0	-0.066	0.038	57.986	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	489	CYM	-1	-0.875	-0.883	56.415	-0.071	-0.071	0.000	0.000	0.000	0.000
422	A	490	ILE	0	0.057	0.022	57.953	0.003	0.003	0.000	0.000	0.000	0.000
423	A	491	THR	0	0.011	-0.017	56.478	0.002	0.002	0.000	0.000	0.000	0.000
424	A	492	THR	0	0.024	0.015	59.526	0.003	0.003	0.000	0.000	0.000	0.000
425	A	493	TYR	0	0.068	0.028	61.657	0.002	0.002	0.000	0.000	0.000	0.000
426	A	494	ASN	0	0.037	0.009	61.739	0.003	0.003	0.000	0.000	0.000	0.000
427	A	495	ALA	0	0.015	0.022	62.701	0.002	0.002	0.000	0.000	0.000	0.000
428	A	496	LEU	0	-0.018	-0.018	64.628	0.002	0.002	0.000	0.000	0.000	0.000
429	A	497	LEU	0	-0.010	-0.009	66.969	0.002	0.002	0.000	0.000	0.000	0.000
430	A	498	ASN	0	0.000	0.013	66.410	0.001	0.001	0.000	0.000	0.000	0.000
431	A	499	VAL	0	-0.008	0.038	68.467	0.002	0.002	0.000	0.000	0.000	0.000
432	A	500	LEU	0	-0.037	-0.017	70.687	0.001	0.001	0.000	0.000	0.000	0.000
433	A	501	SER	0	-0.008	-0.005	71.494	0.002	0.002	0.000	0.000	0.000	0.000
434	A	502	ARG	1	0.742	0.880	69.073	0.045	0.045	0.000	0.000	0.000	0.000
435	A	503	GLN	0	0.072	0.007	76.038	0.000	0.000	0.000	0.000	0.000	0.000
436	A	504	GLY	0	0.051	0.040	77.615	0.001	0.001	0.000	0.000	0.000	0.000
437	A	505	ASP	-1	-0.779	-0.865	76.555	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	506	TRP	0	0.058	0.011	76.050	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	507	SER	0	-0.021	0.018	76.496	0.000	0.000	0.000	0.000	0.000	0.000
440	A	508	THR	0	0.050	-0.001	73.482	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	509	ALA	0	-0.021	-0.005	72.246	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	510	GLN	0	0.063	0.068	71.864	0.000	0.000	0.000	0.000	0.000	0.000
443	A	511	SER	0	0.018	0.008	72.597	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	512	ILE	0	-0.051	-0.016	67.700	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	513	VAL	0	-0.008	-0.009	68.141	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	514	SER	0	0.027	0.009	68.399	0.000	0.000	0.000	0.000	0.000	0.000
447	A	515	LYS	1	0.925	0.962	67.530	0.051	0.051	0.000	0.000	0.000	0.000
448	A	516	MET	0	-0.045	-0.013	63.156	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	517	ARG	1	0.955	0.966	64.026	0.034	0.034	0.000	0.000	0.000	0.000
450	A	518	THR	0	0.029	0.039	65.210	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	519	LYS	1	0.892	0.960	62.748	0.057	0.057	0.000	0.000	0.000	0.000
452	A	520	GLY	0	0.059	0.016	61.343	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	521	PHE	0	-0.069	-0.008	58.246	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	522	LYS	1	0.887	0.937	59.927	0.038	0.038	0.000	0.000	0.000	0.000
455	A	523	PRO	0	-0.035	-0.026	60.786	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	524	ASN	0	0.015	0.012	58.018	0.002	0.002	0.000	0.000	0.000	0.000
457	A	525	GLU	-1	-0.787	-0.900	59.753	-0.034	-0.034	0.000	0.000	0.000	0.000
458	A	526	GLN	0	0.017	0.004	61.084	0.003	0.003	0.000	0.000	0.000	0.000
459	A	527	SER	0	-0.026	-0.035	63.506	0.000	0.000	0.000	0.000	0.000	0.000
460	A	528	TYR	0	0.005	0.003	65.480	0.000	0.000	0.000	0.000	0.000	0.000
461	A	529	SER	0	-0.010	0.015	66.305	0.001	0.001	0.000	0.000	0.000	0.000
462	A	530	LEU	0	-0.009	-0.015	65.169	0.001	0.001	0.000	0.000	0.000	0.000
463	A	531	LEU	0	0.002	0.007	69.124	0.001	0.001	0.000	0.000	0.000	0.000
464	A	532	LEU	0	0.053	0.025	71.106	0.001	0.001	0.000	0.000	0.000	0.000
465	A	533	GLN	0	-0.026	-0.023	69.892	0.000	0.000	0.000	0.000	0.000	0.000
466	A	534	CYS	0	-0.048	-0.020	72.964	0.000	0.000	0.000	0.000	0.000	0.000
467	A	535	TYR	0	-0.049	-0.059	74.938	0.000	0.000	0.000	0.000	0.000	0.000
468	A	536	ALA	0	0.006	0.004	76.835	0.001	0.001	0.000	0.000	0.000	0.000
469	A	537	LYS	1	0.809	0.909	77.349	0.033	0.033	0.000	0.000	0.000	0.000
470	A	538	GLY	0	0.034	0.017	79.159	0.000	0.000	0.000	0.000	0.000	0.000
471	A	539	GLY	0	0.000	0.016	81.256	0.000	0.000	0.000	0.000	0.000	0.000
472	A	540	ASN	0	0.003	0.011	80.533	0.002	0.002	0.000	0.000	0.000	0.000
473	A	541	VAL	0	0.076	0.005	80.893	0.000	0.000	0.000	0.000	0.000	0.000
474	A	542	ALA	0	0.008	0.015	81.546	0.000	0.000	0.000	0.000	0.000	0.000
475	A	543	GLY	0	0.026	0.007	78.614	0.000	0.000	0.000	0.000	0.000	0.000
476	A	544	ILE	0	-0.032	-0.017	76.774	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	545	ALA	0	0.013	0.010	77.118	0.000	0.000	0.000	0.000	0.000	0.000
478	A	546	ALA	0	-0.015	0.005	77.854	0.001	0.001	0.000	0.000	0.000	0.000
479	A	547	ILE	0	0.017	-0.007	72.033	0.000	0.000	0.000	0.000	0.000	0.000
480	A	548	GLU	-1	-0.826	-0.908	73.469	-0.017	-0.017	0.000	0.000	0.000	0.000
481	A	549	ASN	0	0.014	0.002	74.420	0.001	0.001	0.000	0.000	0.000	0.000
482	A	550	GLU	-1	-0.938	-0.971	70.807	-0.027	-0.027	0.000	0.000	0.000	0.000
483	A	551	VAL	0	-0.085	-0.063	69.501	0.000	0.000	0.000	0.000	0.000	0.000
484	A	552	TYR	0	-0.002	-0.001	70.421	0.000	0.000	0.000	0.000	0.000	0.000
485	A	553	GLY	0	0.053	0.051	72.225	0.002	0.002	0.000	0.000	0.000	0.000
486	A	554	SER	0	-0.010	-0.022	68.988	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	555	GLY	0	-0.004	-0.004	66.099	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	556	ALA	0	-0.018	-0.001	65.409	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	557	VAL	0	0.000	0.028	65.772	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	558	PHE	0	-0.015	-0.024	59.595	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	559	PRO	0	0.093	0.043	64.669	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	560	SER	0	0.016	0.008	62.196	0.002	0.002	0.000	0.000	0.000	0.000
493	A	561	TRP	0	0.067	0.030	63.370	0.002	0.002	0.000	0.000	0.000	0.000
494	A	562	VAL	0	0.045	0.015	62.682	0.001	0.001	0.000	0.000	0.000	0.000
495	A	563	ILE	0	-0.008	0.051	65.226	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	564	LEU	0	0.074	0.038	67.879	0.000	0.000	0.000	0.000	0.000	0.000
497	A	565	ARG	1	0.906	0.963	67.258	0.027	0.027	0.000	0.000	0.000	0.000
498	A	566	THR	0	-0.111	-0.113	68.336	0.000	0.000	0.000	0.000	0.000	0.000
499	A	567	LEU	0	0.013	0.018	71.102	0.000	0.000	0.000	0.000	0.000	0.000
500	A	568	VAL	0	0.028	0.036	73.446	0.000	0.000	0.000	0.000	0.000	0.000
501	A	569	ILE	0	0.025	0.003	71.820	0.000	0.000	0.000	0.000	0.000	0.000
502	A	570	ALA	0	-0.045	-0.027	75.131	0.000	0.000	0.000	0.000	0.000	0.000
503	A	571	ASN	0	0.031	0.011	76.733	0.000	0.000	0.000	0.000	0.000	0.000
504	A	572	PHE	0	0.029	0.018	78.379	0.000	0.000	0.000	0.000	0.000	0.000
505	A	573	LYS	1	0.814	0.910	75.606	0.029	0.029	0.000	0.000	0.000	0.000
506	A	574	CYS	0	-0.054	-0.031	80.601	0.000	0.000	0.000	0.000	0.000	0.000
507	A	575	ARG	1	0.891	0.958	83.064	0.020	0.020	0.000	0.000	0.000	0.000
508	A	576	ARG	1	0.853	0.904	79.631	0.019	0.019	0.000	0.000	0.000	0.000
509	A	577	LEU	0	0.047	0.008	82.322	0.000	0.000	0.000	0.000	0.000	0.000
510	A	578	ASP	-1	-0.867	-0.918	82.379	-0.012	-0.012	0.000	0.000	0.000	0.000
511	A	579	GLY	0	0.044	0.014	79.642	0.000	0.000	0.000	0.000	0.000	0.000
512	A	580	MET	0	-0.122	-0.038	77.972	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	581	GLU	-1	-0.767	-0.815	77.867	-0.009	-0.009	0.000	0.000	0.000	0.000
514	A	582	THR	0	0.022	0.015	76.777	0.001	0.001	0.000	0.000	0.000	0.000
515	A	583	ALA	0	0.024	0.013	73.642	0.000	0.000	0.000	0.000	0.000	0.000
516	A	584	PHE	0	-0.033	-0.022	73.217	0.000	0.000	0.000	0.000	0.000	0.000
517	A	585	GLN	0	-0.011	-0.004	73.673	0.000	0.000	0.000	0.000	0.000	0.000
518	A	586	GLU	-1	-0.911	-0.961	70.781	-0.011	-0.011	0.000	0.000	0.000	0.000
519	A	587	VAL	0	-0.051	-0.038	68.341	0.000	0.000	0.000	0.000	0.000	0.000
520	A	588	LYS	1	0.859	0.931	69.047	0.008	0.008	0.000	0.000	0.000	0.000
521	A	589	ALA	0	0.058	0.045	70.837	0.002	0.002	0.000	0.000	0.000	0.000
522	A	590	ARG	1	0.830	0.939	65.321	0.015	0.015	0.000	0.000	0.000	0.000
523	A	591	GLY	0	0.049	0.015	65.605	0.000	0.000	0.000	0.000	0.000	0.000
524	A	592	TYR	0	-0.041	-0.006	63.526	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	593	ASN	0	0.030	-0.015	62.235	0.003	0.003	0.000	0.000	0.000	0.000
526	A	594	PRO	0	-0.068	0.012	66.597	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	595	ASP	-1	-0.748	-0.915	67.316	-0.022	-0.022	0.000	0.000	0.000	0.000
528	A	596	LEU	0	0.061	0.038	69.273	0.000	0.000	0.000	0.000	0.000	0.000
529	A	597	VAL	0	-0.039	-0.018	70.889	0.000	0.000	0.000	0.000	0.000	0.000
530	A	598	ILE	0	-0.002	-0.002	69.936	0.000	0.000	0.000	0.000	0.000	0.000
531	A	599	PHE	0	0.068	0.017	71.753	0.001	0.001	0.000	0.000	0.000	0.000
532	A	600	ASN	0	0.055	0.027	75.677	0.002	0.002	0.000	0.000	0.000	0.000
533	A	601	SER	0	-0.069	-0.019	76.286	0.000	0.000	0.000	0.000	0.000	0.000
534	A	602	MET	0	0.010	0.004	77.164	0.000	0.000	0.000	0.000	0.000	0.000
535	A	603	LEU	0	0.017	0.015	79.816	0.001	0.001	0.000	0.000	0.000	0.000
536	A	604	SER	0	0.007	-0.007	81.329	0.000	0.000	0.000	0.000	0.000	0.000
537	A	605	ILE	0	-0.062	-0.037	82.332	0.000	0.000	0.000	0.000	0.000	0.000
538	A	606	TYR	0	-0.107	-0.143	81.764	0.000	0.000	0.000	0.000	0.000	0.000
539	A	607	ALA	0	0.001	0.010	85.860	0.001	0.001	0.000	0.000	0.000	0.000
540	A	608	LYS	1	0.896	0.937	85.308	0.018	0.018	0.000	0.000	0.000	0.000
541	A	609	ASN	0	-0.033	-0.021	88.153	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	610	GLY	0	0.047	0.030	90.371	0.000	0.000	0.000	0.000	0.000	0.000
543	A	611	MET	0	-0.034	0.002	88.062	0.001	0.001	0.000	0.000	0.000	0.000
544	A	612	TYR	0	0.091	0.029	88.197	0.000	0.000	0.000	0.000	0.000	0.000
545	A	613	SER	0	0.032	0.009	88.150	0.000	0.000	0.000	0.000	0.000	0.000
546	A	614	LYS	1	0.984	1.006	85.059	0.008	0.008	0.000	0.000	0.000	0.000
547	A	615	ALA	0	0.021	-0.002	83.630	0.000	0.000	0.000	0.000	0.000	0.000
548	A	616	THR	0	-0.031	-0.003	83.322	0.000	0.000	0.000	0.000	0.000	0.000
549	A	617	GLU	-1	-0.898	-0.954	82.614	-0.004	-0.004	0.000	0.000	0.000	0.000
550	A	618	VAL	0	-0.064	-0.026	78.328	0.000	0.000	0.000	0.000	0.000	0.000
551	A	619	PHE	0	0.006	-0.005	78.599	0.000	0.000	0.000	0.000	0.000	0.000
552	A	620	ASP	-1	-0.811	-0.887	78.646	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	621	SER	0	-0.076	-0.050	76.174	0.001	0.001	0.000	0.000	0.000	0.000
554	A	622	ILE	0	-0.079	-0.024	73.918	0.000	0.000	0.000	0.000	0.000	0.000
555	A	623	LYS	1	0.969	0.973	73.857	0.003	0.003	0.000	0.000	0.000	0.000
556	A	624	ARG	1	0.792	0.887	74.400	0.003	0.003	0.000	0.000	0.000	0.000
557	A	625	SER	0	-0.040	-0.020	70.042	0.000	0.000	0.000	0.000	0.000	0.000
558	A	626	GLY	0	0.054	0.025	69.163	0.001	0.001	0.000	0.000	0.000	0.000
559	A	627	LEU	0	-0.064	-0.019	68.639	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	628	SER	0	0.035	0.023	70.520	0.001	0.001	0.000	0.000	0.000	0.000
561	A	629	PRO	0	-0.046	-0.026	72.767	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	630	ASP	-1	-0.766	-0.897	73.830	-0.018	-0.018	0.000	0.000	0.000	0.000
563	A	631	LEU	0	0.020	-0.001	75.823	0.001	0.001	0.000	0.000	0.000	0.000
564	A	632	ILE	0	-0.058	-0.019	75.418	0.000	0.000	0.000	0.000	0.000	0.000
565	A	633	THR	0	-0.005	-0.002	77.069	0.000	0.000	0.000	0.000	0.000	0.000
566	A	634	TYR	0	0.038	0.013	78.038	0.001	0.001	0.000	0.000	0.000	0.000
567	A	635	ASN	0	0.031	0.010	81.930	0.001	0.001	0.000	0.000	0.000	0.000
568	A	636	SER	0	-0.044	-0.019	81.668	0.000	0.000	0.000	0.000	0.000	0.000
569	A	637	LEU	0	-0.018	-0.004	83.371	0.000	0.000	0.000	0.000	0.000	0.000
570	A	638	MET	0	-0.048	-0.005	85.678	0.000	0.000	0.000	0.000	0.000	0.000
571	A	639	ASP	-1	-0.857	-0.931	87.278	-0.014	-0.014	0.000	0.000	0.000	0.000
572	A	640	MET	0	-0.018	0.000	87.817	0.000	0.000	0.000	0.000	0.000	0.000
573	A	641	TYR	0	0.058	0.008	87.631	0.000	0.000	0.000	0.000	0.000	0.000
574	A	642	ALA	0	-0.014	0.002	91.762	0.000	0.000	0.000	0.000	0.000	0.000
575	A	643	LYS	1	0.755	0.872	91.302	0.014	0.014	0.000	0.000	0.000	0.000
576	A	644	CYS	0	-0.015	0.009	93.074	0.000	0.000	0.000	0.000	0.000	0.000
577	A	645	SER	0	-0.075	-0.046	95.992	0.000	0.000	0.000	0.000	0.000	0.000
578	A	646	GLU	-1	-0.885	-0.930	94.569	-0.006	-0.006	0.000	0.000	0.000	0.000
579	A	647	SER	0	-0.013	-0.022	94.513	0.000	0.000	0.000	0.000	0.000	0.000
580	A	648	TRP	0	0.052	0.017	94.997	0.000	0.000	0.000	0.000	0.000	0.000
581	A	649	GLU	-1	-0.833	-0.921	91.307	-0.005	-0.005	0.000	0.000	0.000	0.000
582	A	650	ALA	0	-0.040	-0.020	89.724	0.000	0.000	0.000	0.000	0.000	0.000
583	A	651	GLU	-1	-0.885	-0.949	89.629	-0.008	-0.008	0.000	0.000	0.000	0.000
584	A	652	LYS	1	0.949	0.976	89.758	0.004	0.004	0.000	0.000	0.000	0.000
585	A	653	ILE	0	-0.018	-0.010	84.565	0.000	0.000	0.000	0.000	0.000	0.000
586	A	654	LEU	0	0.012	0.004	85.635	0.000	0.000	0.000	0.000	0.000	0.000
587	A	655	ASN	0	0.036	0.008	86.413	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	656	GLN	0	-0.056	-0.026	83.701	0.000	0.000	0.000	0.000	0.000	0.000
589	A	657	LEU	0	-0.020	-0.023	80.692	0.000	0.000	0.000	0.000	0.000	0.000
590	A	658	LYS	1	0.837	0.924	82.053	0.011	0.011	0.000	0.000	0.000	0.000
591	A	659	CYS	0	-0.101	-0.035	82.910	0.000	0.000	0.000	0.000	0.000	0.000
592	A	660	SER	0	0.023	0.021	78.605	0.001	0.001	0.000	0.000	0.000	0.000
593	A	661	GLN	0	-0.034	-0.019	76.560	0.000	0.000	0.000	0.000	0.000	0.000
594	A	662	THR	0	0.007	0.004	72.821	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	663	MET	0	-0.070	-0.024	74.755	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	664	LYS	1	0.976	0.991	77.393	0.019	0.019	0.000	0.000	0.000	0.000
597	A	665	PRO	0	0.042	0.027	80.150	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	666	ASP	-1	-0.846	-0.940	80.673	-0.020	-0.020	0.000	0.000	0.000	0.000
599	A	667	VAL	0	0.036	0.000	83.237	0.001	0.001	0.000	0.000	0.000	0.000
600	A	668	VAL	0	-0.013	0.008	83.922	0.000	0.000	0.000	0.000	0.000	0.000
601	A	669	SER	0	0.028	0.026	84.919	0.001	0.001	0.000	0.000	0.000	0.000
602	A	670	TYR	0	0.021	-0.007	86.036	0.001	0.001	0.000	0.000	0.000	0.000
603	A	671	ASN	0	0.025	-0.005	89.489	0.001	0.001	0.000	0.000	0.000	0.000
604	A	672	THR	0	-0.050	-0.026	88.416	0.000	0.000	0.000	0.000	0.000	0.000
605	A	673	VAL	0	0.002	0.001	90.301	0.001	0.001	0.000	0.000	0.000	0.000
606	A	674	ILE	0	0.001	0.008	92.814	0.000	0.000	0.000	0.000	0.000	0.000
607	A	675	ASN	0	-0.035	-0.032	94.119	0.000	0.000	0.000	0.000	0.000	0.000
608	A	676	GLY	0	0.016	0.017	94.954	0.000	0.000	0.000	0.000	0.000	0.000
609	A	677	PHE	0	0.044	0.009	96.178	0.000	0.000	0.000	0.000	0.000	0.000
610	A	678	CYS	0	-0.067	-0.008	98.769	0.000	0.000	0.000	0.000	0.000	0.000
611	A	679	LYS	1	0.897	0.975	98.003	0.011	0.011	0.000	0.000	0.000	0.000
612	A	680	GLN	0	-0.024	-0.026	99.429	0.000	0.000	0.000	0.000	0.000	0.000
613	A	681	GLY	0	0.023	0.007	101.936	0.001	0.001	0.000	0.000	0.000	0.000
614	A	682	LEU	0	-0.013	0.012	100.922	0.000	0.000	0.000	0.000	0.000	0.000
615	A	683	VAL	0	0.025	-0.017	101.717	0.000	0.000	0.000	0.000	0.000	0.000
616	A	684	LYS	1	0.968	0.989	102.249	0.007	0.007	0.000	0.000	0.000	0.000
617	A	685	GLU	-1	-0.855	-0.919	98.995	-0.008	-0.008	0.000	0.000	0.000	0.000
618	A	686	ALA	0	0.016	0.003	97.564	0.000	0.000	0.000	0.000	0.000	0.000
619	A	687	GLN	0	0.068	0.075	97.647	0.000	0.000	0.000	0.000	0.000	0.000
620	A	688	ARG	1	0.884	0.970	96.645	0.008	0.008	0.000	0.000	0.000	0.000
621	A	689	VAL	0	0.030	0.013	92.710	0.000	0.000	0.000	0.000	0.000	0.000
622	A	690	LEU	0	-0.027	-0.015	93.581	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	691	SER	0	-0.037	-0.045	94.504	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	692	GLU	-1	-0.927	-0.967	91.685	-0.010	-0.010	0.000	0.000	0.000	0.000
625	A	693	MET	0	-0.067	-0.016	89.148	0.000	0.000	0.000	0.000	0.000	0.000
626	A	694	VAL	0	-0.052	-0.028	89.964	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	695	ALA	0	0.001	0.015	91.248	0.000	0.000	0.000	0.000	0.000	0.000
628	A	696	ASP	-1	-0.876	-0.922	86.295	-0.013	-0.013	0.000	0.000	0.000	0.000
629	A	697	GLY	0	-0.010	-0.001	86.137	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	698	MET	0	-0.061	-0.028	82.611	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	699	ALA	0	0.021	-0.002	87.776	0.001	0.001	0.000	0.000	0.000	0.000
632	A	700	PRO	0	0.003	0.017	89.466	-0.001	-0.001	0.000	0.000	0.000	0.000
633	A	701	CYS	0	-0.018	0.001	91.274	0.000	0.000	0.000	0.000	0.000	0.000
634	A	702	ALA	0	0.083	0.027	92.978	0.001	0.001	0.000	0.000	0.000	0.000
635	A	703	VAL	0	0.034	0.002	94.943	0.001	0.001	0.000	0.000	0.000	0.000
636	A	704	THR	0	-0.004	-0.009	92.909	0.001	0.001	0.000	0.000	0.000	0.000
637	A	705	TYR	0	0.087	0.029	95.787	0.001	0.001	0.000	0.000	0.000	0.000
638	A	706	HIS	0	0.015	0.008	99.124	0.001	0.001	0.000	0.000	0.000	0.000
639	A	707	THR	0	-0.030	-0.019	97.872	0.000	0.000	0.000	0.000	0.000	0.000
640	A	708	LEU	0	0.024	0.004	99.707	0.001	0.001	0.000	0.000	0.000	0.000
641	A	709	VAL	0	-0.027	0.005	101.534	0.001	0.001	0.000	0.000	0.000	0.000
642	A	710	GLY	0	-0.004	-0.023	103.991	0.000	0.000	0.000	0.000	0.000	0.000
643	A	711	GLY	0	-0.011	0.004	103.949	0.000	0.000	0.000	0.000	0.000	0.000
644	A	712	TYR	0	-0.016	-0.059	104.360	0.001	0.001	0.000	0.000	0.000	0.000
645	A	713	SER	0	0.005	-0.003	107.501	0.000	0.000	0.000	0.000	0.000	0.000
646	A	714	SER	0	-0.103	-0.046	107.439	0.000	0.000	0.000	0.000	0.000	0.000
647	A	715	LEU	0	-0.035	-0.012	107.847	0.000	0.000	0.000	0.000	0.000	0.000
648	A	716	GLU	-1	-0.908	-0.956	111.342	-0.009	-0.009	0.000	0.000	0.000	0.000
649	A	717	MET	0	-0.041	0.006	109.584	0.000	0.000	0.000	0.000	0.000	0.000
650	A	718	PHE	0	0.017	-0.014	110.606	0.000	0.000	0.000	0.000	0.000	0.000
651	A	719	SER	0	0.014	0.001	111.830	0.000	0.000	0.000	0.000	0.000	0.000
652	A	720	GLU	-1	-0.858	-0.925	107.306	-0.010	-0.010	0.000	0.000	0.000	0.000
653	A	721	ALA	0	-0.022	-0.006	107.033	0.000	0.000	0.000	0.000	0.000	0.000
654	A	722	ARG	1	0.840	0.908	107.200	0.012	0.012	0.000	0.000	0.000	0.000
655	A	723	GLU	-1	-0.928	-0.957	104.529	-0.012	-0.012	0.000	0.000	0.000	0.000
656	A	724	VAL	0	0.058	0.028	101.977	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	725	ILE	0	-0.016	-0.019	103.339	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	726	GLY	0	-0.011	-0.007	104.806	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	727	TYR	0	0.039	0.018	96.550	0.000	0.000	0.000	0.000	0.000	0.000
660	A	728	MET	0	-0.033	0.001	99.267	0.000	0.000	0.000	0.000	0.000	0.000
661	A	729	VAL	0	0.042	0.018	100.895	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	730	GLN	0	-0.016	0.016	102.353	0.000	0.000	0.000	0.000	0.000	0.000
663	A	731	HIS	1	0.779	0.870	97.346	0.016	0.016	0.000	0.000	0.000	0.000
664	A	732	GLY	0	-0.007	0.005	97.556	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	733	LEU	0	-0.021	-0.003	95.403	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	734	LYS	1	0.880	0.951	98.595	0.018	0.018	0.000	0.000	0.000	0.000
667	A	735	PRO	0	0.015	-0.003	100.395	0.000	0.000	0.000	0.000	0.000	0.000
668	A	736	MET	0	0.030	0.009	99.171	0.000	0.000	0.000	0.000	0.000	0.000
669	A	737	GLU	-1	-0.850	-0.927	102.312	-0.018	-0.018	0.000	0.000	0.000	0.000
670	A	738	LEU	0	0.018	-0.005	102.418	0.001	0.001	0.000	0.000	0.000	0.000
671	A	739	THR	0	-0.002	-0.012	103.129	0.000	0.000	0.000	0.000	0.000	0.000
672	A	740	TYR	0	0.034	0.022	105.594	0.000	0.000	0.000	0.000	0.000	0.000
673	A	741	ARG	1	0.886	0.917	108.552	0.015	0.015	0.000	0.000	0.000	0.000
674	A	742	ARG	1	0.926	0.979	105.809	0.013	0.013	0.000	0.000	0.000	0.000
675	A	743	VAL	0	0.003	0.016	108.706	0.000	0.000	0.000	0.000	0.000	0.000
676	A	744	VAL	0	0.017	0.001	110.911	0.000	0.000	0.000	0.000	0.000	0.000
677	A	745	GLU	-1	-0.867	-0.916	109.834	-0.014	-0.014	0.000	0.000	0.000	0.000
678	A	746	SER	0	-0.027	-0.037	111.756	0.000	0.000	0.000	0.000	0.000	0.000
679	A	747	TYR	0	0.028	0.025	113.584	0.000	0.000	0.000	0.000	0.000	0.000
680	A	748	CYS	0	-0.031	-0.007	116.547	0.000	0.000	0.000	0.000	0.000	0.000
681	A	749	ARG	1	0.895	0.947	110.979	0.012	0.012	0.000	0.000	0.000	0.000
682	A	750	ALA	0	0.037	0.025	117.371	0.000	0.000	0.000	0.000	0.000	0.000
683	A	751	LYS	1	0.856	0.938	119.053	0.010	0.010	0.000	0.000	0.000	0.000
684	A	752	ARG	1	0.887	0.943	118.421	0.009	0.009	0.000	0.000	0.000	0.000
685	A	753	PHE	0	0.063	0.022	120.461	0.000	0.000	0.000	0.000	0.000	0.000
686	A	754	GLU	-1	-0.847	-0.930	121.804	-0.010	-0.010	0.000	0.000	0.000	0.000
687	A	755	GLU	-1	-0.837	-0.922	119.166	-0.010	-0.010	0.000	0.000	0.000	0.000
688	A	756	ALA	0	-0.009	0.003	117.382	0.000	0.000	0.000	0.000	0.000	0.000
689	A	757	ARG	1	0.814	0.876	117.768	0.011	0.011	0.000	0.000	0.000	0.000
690	A	758	GLY	0	0.040	0.026	119.661	0.000	0.000	0.000	0.000	0.000	0.000
691	A	759	PHE	0	-0.020	-0.020	110.307	0.000	0.000	0.000	0.000	0.000	0.000
692	A	760	LEU	0	-0.053	-0.047	113.947	0.000	0.000	0.000	0.000	0.000	0.000
693	A	761	SER	0	-0.052	-0.011	116.190	0.000	0.000	0.000	0.000	0.000	0.000
694	A	762	GLU	-1	-0.877	-0.907	114.564	-0.012	-0.012	0.000	0.000	0.000	0.000
695	A	763	VAL	0	-0.098	-0.039	110.078	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	773	LYS	1	0.911	0.929	115.152	0.014	0.014	0.000	0.000	0.000	0.000
697	A	774	ALA	0	0.036	0.005	112.934	0.000	0.000	0.000	0.000	0.000	0.000
698	A	775	LEU	0	0.012	0.004	110.917	0.000	0.000	0.000	0.000	0.000	0.000
699	A	776	GLU	-1	-0.816	-0.884	115.064	-0.013	-0.013	0.000	0.000	0.000	0.000
700	A	777	ALA	0	0.008	0.001	117.912	0.000	0.000	0.000	0.000	0.000	0.000
701	A	778	TYR	0	-0.037	-0.011	115.074	0.000	0.000	0.000	0.000	0.000	0.000
702	A	779	ILE	0	0.007	-0.009	117.517	0.000	0.000	0.000	0.000	0.000	0.000
703	A	780	GLU	-1	-0.859	-0.913	119.890	-0.011	-0.011	0.000	0.000	0.000	0.000
704	A	781	ASP	-1	-1.000	-0.990	120.111	-0.013	-0.013	0.000	0.000	0.000	0.000
705	A	782	ALA	0	-0.031	-0.020	119.468	0.000	0.000	0.000	0.000	0.000	0.000
706	A	783	GLN	0	-0.062	-0.013	121.540	0.000	0.000	0.000	0.000	0.000	0.000
707	A	784	PHE	0	-0.031	-0.004	124.882	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:HIS)