FMO DATABASE

FMODB ID: 3Q5NL

Calculation Name: 4O5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O5P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYV3

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	751
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19206307.250034
FMO2-HF: Nuclear repulsion	18915976.749237
FMO2-HF: Total energy	-290330.500797
FMO2-MP2: Total energy	-291180.520371

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-36.45	-33.94	16.271	-8.245	-10.536	0.043

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.034

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	5	GLY	0	0.026	0.028	3.687	-4.737	-1.922	-0.005	-1.565	-1.246	0.004
4	A	6	PHE	0	0.010	0.003	6.444	0.551	0.551	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.059	-0.025	3.989	-1.457	-1.120	0.001	-0.041	-0.296	0.000
6	A	8	ILE	0	0.016	0.011	7.680	0.441	0.441	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.008	0.010	7.717	-0.647	-0.647	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.009	0.009	6.122	0.016	0.016	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.030	0.004	8.148	0.477	0.477	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.030	-0.004	11.068	-0.161	-0.161	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.016	0.007	12.433	0.050	0.050	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.042	0.004	15.371	0.057	0.057	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.001	0.003	18.835	0.032	0.032	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.008	0.018	16.481	0.048	0.048	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.810	0.889	9.920	0.957	0.957	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.009	0.004	14.522	0.072	0.072	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.005	0.027	17.444	0.046	0.046	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.052	-0.028	17.511	0.038	0.038	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.776	-0.878	19.388	0.100	0.100	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.000	-0.005	20.497	0.037	0.037	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.836	0.904	16.252	-0.347	-0.347	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.914	0.954	14.288	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.003	-0.003	16.878	0.061	0.061	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.013	-0.017	19.461	0.022	0.022	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.793	-0.887	14.185	0.498	0.498	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.041	-0.004	14.814	0.006	0.006	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.026	0.016	16.139	0.017	0.017	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.074	-0.046	17.349	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.825	0.908	10.149	-1.226	-1.226	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.011	0.021	15.865	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.009	0.003	18.474	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.019	-0.020	17.032	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.753	-0.851	19.156	0.417	0.417	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.837	-0.939	21.670	0.306	0.306	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.847	0.946	20.128	-0.404	-0.404	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.015	-0.006	20.456	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.017	-0.003	23.391	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.041	-0.050	26.607	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.924	0.960	21.704	-0.326	-0.326	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.026	0.011	27.872	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.037	-0.013	29.905	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	59	CYS	0	0.006	0.007	31.246	0.002	0.002	0.000	0.000	0.000	0.000
43	A	60	CYS	0	-0.068	-0.040	28.409	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	61	LYS	1	0.917	0.948	26.650	-0.238	-0.238	0.000	0.000	0.000	0.000
45	A	62	ALA	0	0.030	0.034	22.235	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	63	ILE	0	-0.043	-0.025	23.814	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	64	HIS	0	0.014	0.036	18.814	0.056	0.056	0.000	0.000	0.000	0.000
48	A	65	ILE	0	-0.004	-0.008	20.871	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	66	THR	0	-0.009	-0.008	18.666	0.060	0.060	0.000	0.000	0.000	0.000
50	A	67	LEU	0	-0.014	-0.001	19.709	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	68	GLY	0	-0.008	0.000	19.577	0.051	0.051	0.000	0.000	0.000	0.000
52	A	69	PHE	0	0.016	0.013	20.089	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.757	-0.833	21.176	0.150	0.150	0.000	0.000	0.000	0.000
54	A	71	GLY	0	0.004	0.003	23.001	0.004	0.004	0.000	0.000	0.000	0.000
55	A	72	THR	0	-0.007	-0.030	23.552	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	73	ASN	0	0.037	0.025	26.513	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	74	ASN	0	0.001	0.012	24.567	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	75	ASN	0	0.041	-0.009	27.407	0.017	0.017	0.000	0.000	0.000	0.000
59	A	76	ASP	-1	-0.762	-0.874	26.955	0.096	0.096	0.000	0.000	0.000	0.000
60	A	77	LYS	1	0.918	0.977	28.839	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	78	ALA	0	0.105	0.058	32.589	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	79	ASP	-1	-0.809	-0.878	29.251	0.040	0.040	0.000	0.000	0.000	0.000
63	A	80	GLY	0	-0.010	-0.025	30.579	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	81	SER	0	-0.098	-0.045	31.080	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.021	0.019	34.111	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	83	VAL	0	0.019	-0.012	34.371	0.001	0.001	0.000	0.000	0.000	0.000
67	A	84	SER	0	-0.038	-0.010	33.025	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	85	PRO	0	-0.036	0.005	29.388	0.001	0.001	0.000	0.000	0.000	0.000
69	A	86	SER	0	0.001	-0.019	27.536	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	87	CYS	0	-0.066	-0.022	25.365	0.001	0.001	0.000	0.000	0.000	0.000
71	A	88	SER	0	0.026	-0.013	21.599	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	89	ASN	0	0.001	-0.028	16.152	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	90	VAL	0	-0.018	0.005	18.237	0.034	0.034	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.023	0.019	19.743	0.022	0.022	0.000	0.000	0.000	0.000
75	A	92	ARG	1	0.834	0.928	20.370	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	93	LEU	0	0.009	0.004	15.110	0.005	0.005	0.000	0.000	0.000	0.000
77	A	94	ILE	0	0.008	0.030	19.207	0.022	0.022	0.000	0.000	0.000	0.000
78	A	95	HIS	1	0.711	0.813	22.219	-0.122	-0.122	0.000	0.000	0.000	0.000
79	A	96	ALA	0	0.048	0.025	20.140	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	97	SER	0	0.002	-0.002	19.986	0.039	0.039	0.000	0.000	0.000	0.000
81	A	98	ILE	0	-0.057	-0.027	21.612	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.000	-0.007	23.541	0.022	0.022	0.000	0.000	0.000	0.000
83	A	100	SER	0	0.008	-0.003	26.215	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.061	0.030	29.542	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	102	ASP	-1	-0.794	-0.891	31.993	0.151	0.151	0.000	0.000	0.000	0.000
86	A	103	ASP	-1	-0.780	-0.834	32.987	0.162	0.162	0.000	0.000	0.000	0.000
87	A	104	ILE	0	-0.011	-0.001	27.454	0.009	0.009	0.000	0.000	0.000	0.000
88	A	105	ASN	0	0.025	0.020	28.593	0.003	0.003	0.000	0.000	0.000	0.000
89	A	106	SER	0	-0.063	-0.042	30.151	0.006	0.006	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.766	0.839	28.537	-0.172	-0.172	0.000	0.000	0.000	0.000
91	A	108	GLY	0	-0.091	-0.007	27.013	0.011	0.011	0.000	0.000	0.000	0.000
92	A	109	ILE	0	0.028	0.018	22.703	0.024	0.024	0.000	0.000	0.000	0.000
93	A	110	PHE	0	0.017	0.008	24.203	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	111	LYS	1	0.785	0.893	23.584	-0.180	-0.180	0.000	0.000	0.000	0.000
95	A	112	TYR	0	-0.047	-0.028	24.059	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.062	-0.076	23.945	0.021	0.021	0.000	0.000	0.000	0.000
97	A	114	CYS	0	0.030	0.040	24.905	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	115	PRO	0	-0.015	0.003	25.595	0.007	0.007	0.000	0.000	0.000	0.000
99	A	116	GLY	0	0.069	0.046	26.439	0.008	0.008	0.000	0.000	0.000	0.000
100	A	117	VAL	0	-0.021	-0.003	26.901	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	118	GLY	0	0.046	0.012	29.348	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	119	THR	0	-0.091	-0.030	30.592	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	120	VAL	0	-0.006	0.007	33.179	0.008	0.008	0.000	0.000	0.000	0.000
104	A	121	PHE	0	0.001	-0.017	29.439	0.005	0.005	0.000	0.000	0.000	0.000
105	A	122	PRO	0	0.035	0.007	34.345	0.001	0.001	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.887	-0.931	33.394	0.135	0.135	0.000	0.000	0.000	0.000
107	A	124	ILE	0	-0.037	-0.020	31.792	0.004	0.004	0.000	0.000	0.000	0.000
108	A	125	LYS	1	0.773	0.878	35.545	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	126	GLU	-1	-0.743	-0.825	33.367	0.097	0.097	0.000	0.000	0.000	0.000
110	A	127	PHE	0	0.019	-0.013	37.119	0.001	0.001	0.000	0.000	0.000	0.000
111	A	128	THR	0	-0.010	-0.014	38.968	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	129	PRO	0	-0.004	0.019	36.056	0.004	0.004	0.000	0.000	0.000	0.000
113	A	130	SER	0	0.009	0.013	34.062	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	131	ASN	0	-0.043	-0.025	36.061	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	132	MET	0	0.005	-0.011	37.462	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	133	GLY	0	0.030	0.027	33.322	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	134	LEU	0	-0.065	-0.017	33.046	0.003	0.003	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.074	-0.059	30.035	0.003	0.003	0.000	0.000	0.000	0.000
119	A	136	GLY	0	0.063	0.045	32.613	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.008	0.004	30.609	0.008	0.008	0.000	0.000	0.000	0.000
121	A	138	GLU	-1	-0.801	-0.908	30.822	0.104	0.104	0.000	0.000	0.000	0.000
122	A	139	GLY	0	0.043	0.023	32.068	0.009	0.009	0.000	0.000	0.000	0.000
123	A	140	GLY	0	0.003	-0.006	27.914	0.010	0.010	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.796	-0.850	27.830	0.155	0.155	0.000	0.000	0.000	0.000
125	A	142	ASN	0	0.038	0.000	29.542	0.016	0.016	0.000	0.000	0.000	0.000
126	A	143	ARG	1	0.733	0.829	26.812	-0.126	-0.126	0.000	0.000	0.000	0.000
127	A	144	ILE	0	-0.020	0.006	24.131	0.021	0.021	0.000	0.000	0.000	0.000
128	A	145	ASN	0	0.010	-0.008	26.226	0.029	0.029	0.000	0.000	0.000	0.000
129	A	146	TRP	0	0.015	-0.009	26.357	0.016	0.016	0.000	0.000	0.000	0.000
130	A	147	GLY	0	0.009	-0.001	25.211	0.005	0.005	0.000	0.000	0.000	0.000
131	A	148	LEU	0	-0.041	-0.022	24.678	0.018	0.018	0.000	0.000	0.000	0.000
132	A	149	VAL	0	0.009	0.005	26.943	0.002	0.002	0.000	0.000	0.000	0.000
133	A	150	GLN	0	-0.030	-0.021	26.519	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.030	-0.005	22.947	0.006	0.006	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.015	-0.002	26.898	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.797	-0.879	30.554	0.176	0.176	0.000	0.000	0.000	0.000
137	A	154	ALA	0	0.057	0.033	27.293	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.008	-0.002	29.002	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	156	PHE	0	0.007	-0.006	30.447	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	157	TYR	0	0.003	0.004	32.297	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	158	THR	0	-0.054	-0.038	29.891	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	159	LEU	0	-0.066	-0.029	32.482	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.034	-0.022	35.367	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.828	0.927	35.268	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	162	SER	0	-0.012	-0.003	37.389	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	163	ARG	1	0.848	0.887	31.992	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	164	LEU	0	0.000	0.009	33.466	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	165	LYS	1	0.838	0.905	36.965	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	166	LEU	0	0.062	0.028	37.260	0.002	0.002	0.000	0.000	0.000	0.000
150	A	167	ASN	0	-0.025	-0.025	38.740	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	168	ASP	-1	-0.782	-0.874	38.696	0.113	0.113	0.000	0.000	0.000	0.000
152	A	169	VAL	0	-0.023	-0.006	33.400	0.005	0.005	0.000	0.000	0.000	0.000
153	A	170	GLN	0	-0.013	-0.007	35.587	0.000	0.000	0.000	0.000	0.000	0.000
154	A	171	GLY	0	0.049	0.032	37.675	0.001	0.001	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.015	-0.010	34.606	0.002	0.002	0.000	0.000	0.000	0.000
156	A	173	VAL	0	-0.014	-0.006	32.250	0.005	0.005	0.000	0.000	0.000	0.000
157	A	174	GLU	-1	-0.820	-0.902	34.667	0.097	0.097	0.000	0.000	0.000	0.000
158	A	175	GLU	-1	-0.993	-0.992	37.862	0.114	0.114	0.000	0.000	0.000	0.000
159	A	176	MET	0	-0.109	-0.062	30.155	0.002	0.002	0.000	0.000	0.000	0.000
160	A	177	SER	0	-0.027	-0.008	33.367	0.004	0.004	0.000	0.000	0.000	0.000
161	A	178	THR	0	-0.074	-0.070	33.323	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	179	ASN	0	-0.096	-0.057	35.877	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	180	TRP	0	-0.008	0.014	36.213	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	181	THR	0	0.028	0.007	38.168	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	182	VAL	0	0.001	0.007	41.407	0.000	0.000	0.000	0.000	0.000	0.000
166	A	183	SER	0	-0.004	0.008	44.151	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	184	THR	0	0.031	-0.003	47.905	0.000	0.000	0.000	0.000	0.000	0.000
168	A	185	LEU	0	-0.018	-0.013	51.042	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	186	THR	0	-0.043	-0.031	48.337	0.000	0.000	0.000	0.000	0.000	0.000
170	A	187	GLY	0	0.034	0.027	46.395	0.001	0.001	0.000	0.000	0.000	0.000
171	A	188	GLY	0	0.003	0.004	42.093	0.000	0.000	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.026	0.004	41.382	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.027	0.001	35.650	0.003	0.003	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.776	-0.863	37.467	0.097	0.097	0.000	0.000	0.000	0.000
175	A	192	ASN	0	-0.011	-0.020	34.048	0.013	0.013	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.117	0.046	32.099	0.002	0.002	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.782	-0.845	29.947	0.170	0.170	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.809	0.881	31.462	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	196	LYS	1	0.820	0.908	34.933	-0.114	-0.114	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.856	0.910	28.296	-0.202	-0.202	0.000	0.000	0.000	0.000
181	A	198	ARG	1	0.801	0.875	28.699	-0.198	-0.198	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.024	-0.018	33.106	0.000	0.000	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.071	0.040	35.138	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.006	-0.008	29.896	0.002	0.002	0.000	0.000	0.000	0.000
185	A	202	GLU	-1	-0.856	-0.913	34.038	0.155	0.155	0.000	0.000	0.000	0.000
186	A	203	PRO	0	-0.016	-0.002	35.622	0.001	0.001	0.000	0.000	0.000	0.000
187	A	204	LYS	1	0.859	0.910	35.209	-0.137	-0.137	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.009	-0.001	29.795	0.006	0.006	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.859	0.917	33.594	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.830	-0.891	36.403	0.132	0.132	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.024	-0.007	32.401	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	209	GLU	-1	-0.851	-0.913	32.646	0.186	0.186	0.000	0.000	0.000	0.000
193	A	210	GLU	-1	-0.827	-0.888	34.402	0.130	0.130	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.857	0.924	36.791	-0.131	-0.131	0.000	0.000	0.000	0.000
195	A	212	LEU	0	0.003	0.003	30.849	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	213	ARG	1	0.845	0.905	34.843	-0.154	-0.154	0.000	0.000	0.000	0.000
197	A	214	GLN	0	-0.007	-0.014	37.030	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	215	ARG	1	0.849	0.943	34.055	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	216	GLN	0	0.018	0.019	32.893	0.001	0.001	0.000	0.000	0.000	0.000
200	A	217	ASN	0	-0.026	-0.025	36.484	0.002	0.002	0.000	0.000	0.000	0.000
201	A	218	SER	0	-0.032	-0.023	39.816	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	219	GLY	0	0.034	0.024	37.860	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	220	GLN	0	-0.045	-0.027	38.104	0.003	0.003	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.884	0.952	35.215	-0.135	-0.135	0.000	0.000	0.000	0.000
205	A	222	PRO	0	0.023	0.000	31.599	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	223	HIS	0	-0.049	-0.023	31.114	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	224	ILE	0	-0.015	-0.013	27.988	0.008	0.008	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.023	-0.009	24.939	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	226	ALA	0	0.031	0.016	21.652	0.001	0.001	0.000	0.000	0.000	0.000
210	A	227	MET	0	-0.045	-0.008	22.517	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	228	ARG	1	0.830	0.877	17.130	-0.495	-0.495	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.024	0.011	17.539	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	230	TYR	0	-0.018	-0.042	14.266	0.118	0.118	0.000	0.000	0.000	0.000
214	A	231	ILE	0	0.011	0.007	15.310	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	232	TYR	0	-0.007	-0.014	14.108	0.125	0.125	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.092	0.037	16.116	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	234	PHE	0	-0.027	-0.010	16.694	0.031	0.031	0.000	0.000	0.000	0.000
218	A	235	SER	0	-0.032	0.006	18.894	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	236	ARG	1	0.876	0.917	20.637	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	237	GLY	0	0.130	0.072	22.029	0.018	0.018	0.000	0.000	0.000	0.000
221	A	238	ALA	0	-0.076	-0.043	16.692	0.047	0.047	0.000	0.000	0.000	0.000
222	A	239	ALA	0	0.039	0.010	18.024	0.054	0.054	0.000	0.000	0.000	0.000
223	A	240	GLU	-1	-0.869	-0.953	20.367	0.219	0.219	0.000	0.000	0.000	0.000
224	A	241	ALA	0	0.013	0.003	17.438	0.018	0.018	0.000	0.000	0.000	0.000
225	A	242	ARG	1	0.733	0.824	15.503	-0.340	-0.340	0.000	0.000	0.000	0.000
226	A	243	ALA	0	0.061	0.040	18.039	0.009	0.009	0.000	0.000	0.000	0.000
227	A	244	PHE	0	0.008	-0.006	19.520	0.000	0.000	0.000	0.000	0.000	0.000
228	A	245	ALA	0	-0.011	-0.006	17.027	0.003	0.003	0.000	0.000	0.000	0.000
229	A	246	ASN	0	-0.038	-0.038	18.462	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	247	TRP	0	0.051	0.010	20.926	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	248	LEU	0	0.025	0.019	20.432	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	249	GLN	0	-0.026	0.013	17.638	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.829	-0.899	21.726	0.201	0.201	0.000	0.000	0.000	0.000
234	A	251	LEU	0	-0.026	-0.011	25.240	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	252	THR	0	-0.054	-0.042	22.799	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	253	ARG	1	0.869	0.935	19.431	-0.333	-0.333	0.000	0.000	0.000	0.000
237	A	254	VAL	0	-0.025	-0.002	24.286	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	255	SER	0	-0.078	-0.052	23.951	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	256	ASP	-1	-0.837	-0.896	26.086	0.152	0.152	0.000	0.000	0.000	0.000
240	A	257	ALA	0	-0.023	-0.020	28.899	0.008	0.008	0.000	0.000	0.000	0.000
241	A	258	ASP	-1	-0.952	-0.977	29.211	0.167	0.167	0.000	0.000	0.000	0.000
242	A	259	GLY	0	-0.024	-0.003	27.928	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	260	ARG	1	0.770	0.869	20.315	-0.313	-0.313	0.000	0.000	0.000	0.000
244	A	261	VAL	0	0.050	0.016	20.615	0.001	0.001	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.853	-0.910	21.036	0.306	0.306	0.000	0.000	0.000	0.000
246	A	263	TYR	0	-0.002	-0.014	17.415	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	264	ARG	1	0.755	0.844	22.323	-0.260	-0.260	0.000	0.000	0.000	0.000
248	A	265	PHE	0	0.048	0.011	24.980	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	266	ALA	0	0.027	0.009	26.932	0.000	0.000	0.000	0.000	0.000	0.000
250	A	267	GLY	0	0.056	0.034	29.672	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.040	-0.014	25.738	0.006	0.006	0.000	0.000	0.000	0.000
252	A	269	PRO	0	0.006	0.005	21.910	0.005	0.005	0.000	0.000	0.000	0.000
253	A	270	ILE	0	-0.030	-0.007	20.922	0.001	0.001	0.000	0.000	0.000	0.000
254	A	271	SER	0	-0.049	-0.045	15.496	-0.025	-0.025	0.000	0.000	0.000	0.000
255	A	272	ILE	0	0.013	0.010	13.831	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	273	GLU	-1	-0.795	-0.882	12.417	0.951	0.951	0.000	0.000	0.000	0.000
257	A	274	PHE	0	-0.004	-0.016	8.078	0.229	0.229	0.000	0.000	0.000	0.000
258	A	275	LEU	0	0.046	0.031	10.860	-0.227	-0.227	0.000	0.000	0.000	0.000
259	A	276	GLY	0	0.024	-0.003	10.798	0.270	0.270	0.000	0.000	0.000	0.000
260	A	277	LEU	0	-0.024	-0.013	11.533	-0.177	-0.177	0.000	0.000	0.000	0.000
261	A	278	PHE	0	0.001	-0.014	12.370	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	279	ASP	-1	-0.681	-0.823	14.565	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	280	THR	0	0.004	-0.016	15.520	0.012	0.012	0.000	0.000	0.000	0.000
264	A	281	VAL	0	-0.039	-0.011	18.017	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	282	ALA	0	0.047	0.012	21.539	0.007	0.007	0.000	0.000	0.000	0.000
266	A	283	ALA	0	-0.043	0.000	23.235	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	284	VAL	0	0.079	0.038	26.524	0.006	0.006	0.000	0.000	0.000	0.000
268	A	285	GLY	0	-0.018	0.001	29.906	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	286	LEU	0	0.006	-0.011	31.554	0.000	0.000	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.028	0.016	33.665	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	288	ASP	-1	-0.888	-0.931	32.879	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	289	SER	0	0.000	-0.030	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	290	ALA	0	0.023	0.003	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	291	PRO	0	-0.053	-0.017	34.727	0.004	0.004	0.000	0.000	0.000	0.000
275	A	292	PHE	0	-0.031	-0.015	35.356	0.002	0.002	0.000	0.000	0.000	0.000
276	A	293	ALA	0	0.001	0.000	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.017	0.015	29.003	0.006	0.006	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.022	-0.010	27.759	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	296	HIS	1	0.800	0.911	22.418	-0.112	-0.112	0.000	0.000	0.000	0.000
280	A	297	MET	0	0.019	0.034	26.834	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	298	ASP	-1	-0.794	-0.911	27.720	0.123	0.123	0.000	0.000	0.000	0.000
282	A	299	TRP	0	-0.058	-0.028	23.198	0.017	0.017	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.040	-0.017	23.579	0.024	0.024	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.841	-0.934	23.639	0.114	0.114	0.000	0.000	0.000	0.000
285	A	302	ASP	-1	-0.893	-0.942	23.404	0.150	0.150	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.081	-0.049	21.908	0.032	0.032	0.000	0.000	0.000	0.000
287	A	304	MET	0	-0.024	0.012	18.914	0.051	0.051	0.000	0.000	0.000	0.000
288	A	305	ARG	1	0.772	0.883	17.135	-0.198	-0.198	0.000	0.000	0.000	0.000
289	A	306	LEU	0	0.027	0.011	10.840	0.039	0.039	0.000	0.000	0.000	0.000
290	A	307	PRO	0	0.056	0.028	14.949	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	308	ASP	-1	-0.761	-0.849	14.468	0.504	0.504	0.000	0.000	0.000	0.000
292	A	309	GLU	-1	-0.788	-0.887	13.078	0.637	0.637	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.009	0.009	15.991	-0.037	-0.037	0.000	0.000	0.000	0.000
294	A	311	LEU	0	-0.006	0.003	17.600	0.017	0.017	0.000	0.000	0.000	0.000
295	A	320	PRO	0	-0.004	-0.026	15.230	0.000	0.000	0.000	0.000	0.000	0.000
296	A	321	GLU	-1	-0.818	-0.867	11.621	0.608	0.608	0.000	0.000	0.000	0.000
297	A	322	ASP	-1	-0.789	-0.886	14.315	0.434	0.434	0.000	0.000	0.000	0.000
298	A	323	CYS	0	-0.043	-0.018	15.958	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	324	SER	0	-0.068	-0.047	12.629	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	325	PHE	0	0.024	0.009	14.544	0.036	0.036	0.000	0.000	0.000	0.000
301	A	326	LEU	0	-0.020	-0.008	11.285	0.007	0.007	0.000	0.000	0.000	0.000
302	A	327	LYS	1	0.764	0.896	9.530	-0.711	-0.711	0.000	0.000	0.000	0.000
303	A	328	ARG	1	0.765	0.860	1.828	-25.451	-30.494	13.978	-4.252	-4.683	0.052
304	A	329	CYS	0	-0.049	-0.023	7.218	-0.544	-0.544	0.000	0.000	0.000	0.000
305	A	330	VAL	0	0.018	0.007	5.344	1.286	1.286	0.000	0.000	0.000	0.000
306	A	331	HIS	0	-0.008	0.009	7.591	-0.571	-0.571	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.020	0.001	8.044	-0.246	-0.246	0.000	0.000	0.000	0.000
308	A	333	VAL	0	0.016	0.001	10.871	0.067	0.067	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.047	-0.055	13.658	-0.115	-0.115	0.000	0.000	0.000	0.000
310	A	335	CYS	0	-0.053	-0.035	15.047	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	336	HIS	0	0.019	0.003	17.689	0.020	0.020	0.000	0.000	0.000	0.000
312	A	337	GLU	-1	-0.713	-0.799	20.685	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	338	GLN	0	-0.042	-0.042	22.562	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	339	ARG	1	0.809	0.904	24.844	0.040	0.040	0.000	0.000	0.000	0.000
315	A	340	ALA	0	0.044	0.022	26.675	0.008	0.008	0.000	0.000	0.000	0.000
316	A	341	SER	0	0.024	0.004	28.829	0.008	0.008	0.000	0.000	0.000	0.000
317	A	342	PHE	0	-0.090	-0.054	23.984	0.018	0.018	0.000	0.000	0.000	0.000
318	A	343	PRO	0	0.023	0.024	23.227	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	344	LEU	0	-0.030	-0.010	15.653	0.020	0.020	0.000	0.000	0.000	0.000
320	A	345	ASP	-1	-0.776	-0.917	18.383	0.138	0.138	0.000	0.000	0.000	0.000
321	A	346	SER	0	-0.023	-0.025	13.506	0.070	0.070	0.000	0.000	0.000	0.000
322	A	347	ILE	0	-0.036	-0.022	8.360	0.036	0.036	0.000	0.000	0.000	0.000
323	A	348	ARG	1	0.721	0.859	12.879	0.161	0.161	0.000	0.000	0.000	0.000
324	A	349	ARG	1	0.780	0.854	13.666	-0.317	-0.317	0.000	0.000	0.000	0.000
325	A	350	ARG	1	0.872	0.956	15.816	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	351	ASP	-1	-0.769	-0.869	15.047	0.183	0.183	0.000	0.000	0.000	0.000
327	A	352	MET	0	-0.035	-0.023	17.782	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	353	ASP	-1	-0.845	-0.901	18.984	0.209	0.209	0.000	0.000	0.000	0.000
329	A	354	ALA	0	0.000	0.008	21.109	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	355	ASN	0	-0.130	-0.082	23.840	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	356	GLY	0	0.073	0.046	24.834	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	357	ARG	1	0.930	0.947	25.465	-0.062	-0.062	0.000	0.000	0.000	0.000
333	A	358	ARG	1	0.807	0.894	21.834	-0.133	-0.133	0.000	0.000	0.000	0.000
334	A	359	THR	0	-0.050	-0.038	21.342	-0.028	-0.028	0.000	0.000	0.000	0.000
335	A	360	GLY	0	0.030	0.021	18.912	0.007	0.007	0.000	0.000	0.000	0.000
336	A	361	PRO	0	0.016	0.003	16.089	0.006	0.006	0.000	0.000	0.000	0.000
337	A	362	SER	0	0.009	-0.020	16.997	0.044	0.044	0.000	0.000	0.000	0.000
338	A	363	CYS	0	-0.095	-0.037	12.347	-0.059	-0.059	0.000	0.000	0.000	0.000
339	A	364	TYR	0	0.019	-0.021	8.441	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	365	ARG	1	0.834	0.919	9.383	-0.999	-0.999	0.000	0.000	0.000	0.000
341	A	366	LYS	1	0.893	0.957	7.356	-0.360	-0.360	0.000	0.000	0.000	0.000
342	A	367	TRP	0	0.028	-0.004	3.847	-0.137	0.105	-0.001	-0.046	-0.196	0.000
343	A	368	THR	0	-0.028	-0.006	4.921	1.399	1.576	-0.001	-0.011	-0.165	0.000
344	A	369	VAL	0	-0.009	-0.007	2.659	-2.684	-0.691	0.797	-0.936	-1.854	0.010
345	A	370	GLU	-1	-0.731	-0.805	5.139	-0.480	-0.390	-0.001	-0.004	-0.084	0.000
346	A	371	TYR	0	-0.031	-0.047	2.256	-8.444	-6.687	1.504	-1.354	-1.907	-0.023
347	A	372	ALA	0	0.037	0.016	8.043	0.269	0.269	0.000	0.000	0.000	0.000
348	A	373	TYR	0	-0.003	-0.045	8.992	-0.185	-0.185	0.000	0.000	0.000	0.000
349	A	374	PRO	0	-0.033	0.005	13.285	0.067	0.067	0.000	0.000	0.000	0.000
350	A	375	GLY	0	0.071	0.018	16.930	0.028	0.028	0.000	0.000	0.000	0.000
351	A	376	VAL	0	-0.043	0.012	19.338	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	377	HIS	0	0.012	0.007	20.121	0.012	0.012	0.000	0.000	0.000	0.000
353	A	378	SER	0	0.036	-0.009	19.653	0.013	0.013	0.000	0.000	0.000	0.000
354	A	379	ASP	-1	-0.808	-0.869	19.943	-0.151	-0.151	0.000	0.000	0.000	0.000
355	A	380	VAL	0	-0.046	-0.014	14.137	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	381	GLY	0	0.018	-0.002	16.017	0.027	0.027	0.000	0.000	0.000	0.000
357	A	382	GLY	0	0.018	0.017	18.132	0.031	0.031	0.000	0.000	0.000	0.000
358	A	383	GLY	0	0.012	-0.002	21.069	0.012	0.012	0.000	0.000	0.000	0.000
359	A	384	TYR	0	-0.006	0.003	23.691	0.000	0.000	0.000	0.000	0.000	0.000
360	A	385	GLY	0	0.047	0.020	26.162	0.001	0.001	0.000	0.000	0.000	0.000
361	A	386	VAL	0	-0.034	-0.030	28.566	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	387	GLY	0	0.013	0.016	29.815	0.007	0.007	0.000	0.000	0.000	0.000
363	A	388	ASN	0	-0.016	-0.011	29.586	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	389	GLN	0	-0.018	-0.026	29.177	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	390	GLY	0	0.044	0.024	31.547	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	391	LYS	1	0.734	0.883	26.692	0.135	0.135	0.000	0.000	0.000	0.000
367	A	392	ALA	0	-0.029	-0.022	25.709	0.013	0.013	0.000	0.000	0.000	0.000
368	A	393	VAL	0	0.001	-0.003	27.590	0.015	0.015	0.000	0.000	0.000	0.000
369	A	394	GLY	0	0.006	0.008	31.371	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	395	GLY	0	0.032	0.015	29.051	0.005	0.005	0.000	0.000	0.000	0.000
371	A	396	SER	0	0.010	0.006	25.258	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	397	GLU	-1	-0.888	-0.947	23.252	-0.097	-0.097	0.000	0.000	0.000	0.000
373	A	398	PHE	0	0.000	-0.001	23.157	-0.037	-0.037	0.000	0.000	0.000	0.000
374	A	399	LEU	0	0.040	0.020	22.320	-0.014	-0.014	0.000	0.000	0.000	0.000
375	A	400	LEU	0	0.030	0.005	17.830	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	401	SER	0	0.028	0.030	17.544	-0.041	-0.041	0.000	0.000	0.000	0.000
377	A	402	GLN	0	-0.033	-0.037	16.912	0.037	0.037	0.000	0.000	0.000	0.000
378	A	403	ILE	0	-0.030	-0.011	12.944	0.006	0.006	0.000	0.000	0.000	0.000
379	A	404	ALA	0	0.040	0.017	12.172	-0.051	-0.051	0.000	0.000	0.000	0.000
380	A	405	LEU	0	-0.039	0.005	12.508	0.088	0.088	0.000	0.000	0.000	0.000
381	A	406	GLN	0	0.027	-0.007	14.106	0.032	0.032	0.000	0.000	0.000	0.000
382	A	407	HIS	0	-0.077	-0.018	5.207	0.230	0.230	0.000	0.000	0.000	0.000
383	A	408	MET	0	0.005	0.032	9.495	0.281	0.281	0.000	0.000	0.000	0.000
384	A	409	TYR	0	-0.012	-0.032	10.957	0.210	0.210	0.000	0.000	0.000	0.000
385	A	410	ALA	0	-0.008	-0.006	9.919	0.094	0.094	0.000	0.000	0.000	0.000
386	A	411	GLU	-1	-0.777	-0.862	4.320	2.398	2.540	-0.001	-0.036	-0.105	0.000
387	A	412	ALA	0	0.028	0.023	8.524	0.327	0.327	0.000	0.000	0.000	0.000
388	A	413	PHE	0	-0.037	-0.022	11.637	0.007	0.007	0.000	0.000	0.000	0.000
389	A	414	GLU	-1	-0.845	-0.924	8.014	1.277	1.277	0.000	0.000	0.000	0.000
390	A	415	ALA	0	-0.039	-0.006	8.687	0.091	0.091	0.000	0.000	0.000	0.000
391	A	416	GLY	0	0.015	0.009	9.935	-0.125	-0.125	0.000	0.000	0.000	0.000
392	A	417	ALA	0	0.028	0.020	13.461	-0.109	-0.109	0.000	0.000	0.000	0.000
393	A	418	PRO	0	-0.024	-0.019	15.416	-0.055	-0.055	0.000	0.000	0.000	0.000
394	A	419	LEU	0	-0.014	0.011	15.389	-0.038	-0.038	0.000	0.000	0.000	0.000
395	A	420	GLN	0	-0.044	-0.028	19.468	-0.027	-0.027	0.000	0.000	0.000	0.000
396	A	421	VAL	0	0.003	0.014	19.425	0.017	0.017	0.000	0.000	0.000	0.000
397	A	422	PRO	0	0.063	0.046	20.963	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	433	GLU	-1	-0.924	-0.969	30.264	0.106	0.106	0.000	0.000	0.000	0.000
399	A	434	TRP	0	0.015	-0.008	24.846	0.008	0.008	0.000	0.000	0.000	0.000
400	A	435	ARG	1	0.865	0.916	20.348	-0.306	-0.306	0.000	0.000	0.000	0.000
401	A	436	VAL	0	-0.009	0.002	24.293	0.008	0.008	0.000	0.000	0.000	0.000
402	A	437	MET	0	-0.033	0.000	19.918	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	438	VAL	0	0.035	0.022	25.930	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	439	PRO	0	0.067	0.012	28.007	0.001	0.001	0.000	0.000	0.000	0.000
405	A	440	LYS	1	0.886	0.943	28.302	-0.063	-0.063	0.000	0.000	0.000	0.000
406	A	441	ILE	0	-0.003	-0.009	23.341	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	442	GLU	-1	-0.889	-0.956	23.548	0.018	0.018	0.000	0.000	0.000	0.000
408	A	443	ALA	0	0.002	0.004	23.685	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	444	GLU	-1	-0.762	-0.849	23.581	0.059	0.059	0.000	0.000	0.000	0.000
410	A	445	PHE	0	0.005	0.011	17.178	0.001	0.001	0.000	0.000	0.000	0.000
411	A	446	SER	0	-0.028	-0.005	19.878	-0.031	-0.031	0.000	0.000	0.000	0.000
412	A	447	VAL	0	-0.016	-0.012	17.640	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	448	SER	0	0.022	0.024	21.105	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	449	GLU	-1	-0.885	-0.957	21.902	-0.230	-0.230	0.000	0.000	0.000	0.000
415	A	450	GLU	-1	-0.780	-0.852	22.589	-0.269	-0.269	0.000	0.000	0.000	0.000
416	A	451	LEU	0	0.015	0.019	19.574	-0.031	-0.031	0.000	0.000	0.000	0.000
417	A	452	ALA	0	0.010	-0.002	18.092	-0.045	-0.045	0.000	0.000	0.000	0.000
418	A	453	THR	0	-0.054	-0.041	18.461	-0.069	-0.069	0.000	0.000	0.000	0.000
419	A	454	ARG	1	0.738	0.839	20.651	0.180	0.180	0.000	0.000	0.000	0.000
420	A	455	PHE	0	-0.003	0.007	11.676	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	456	ASN	0	0.026	0.003	14.994	-0.191	-0.191	0.000	0.000	0.000	0.000
422	A	457	ALA	0	-0.008	0.008	16.995	-0.045	-0.045	0.000	0.000	0.000	0.000
423	A	458	TRP	0	-0.030	-0.036	13.023	-0.030	-0.030	0.000	0.000	0.000	0.000
424	A	459	GLN	0	-0.057	-0.037	10.499	0.119	0.119	0.000	0.000	0.000	0.000
425	A	460	ALA	0	0.013	0.002	14.533	-0.090	-0.090	0.000	0.000	0.000	0.000
426	A	461	GLN	0	-0.025	0.011	16.524	0.074	0.074	0.000	0.000	0.000	0.000
427	A	462	ALA	0	-0.011	0.013	14.540	0.062	0.062	0.000	0.000	0.000	0.000
428	A	463	LYS	1	0.925	0.945	15.386	0.509	0.509	0.000	0.000	0.000	0.000
429	A	464	ALA	0	0.021	0.013	11.850	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	465	GLY	0	0.022	0.006	13.006	0.129	0.129	0.000	0.000	0.000	0.000
431	A	466	PRO	0	0.009	0.011	13.331	-0.099	-0.099	0.000	0.000	0.000	0.000
432	A	467	LEU	0	0.045	0.017	13.473	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	468	GLU	-1	-0.785	-0.876	15.098	-0.210	-0.210	0.000	0.000	0.000	0.000
434	A	469	GLU	-1	-0.849	-0.920	18.378	-0.306	-0.306	0.000	0.000	0.000	0.000
435	A	470	VAL	0	-0.056	-0.016	13.786	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	471	ILE	0	0.031	0.008	17.106	0.016	0.016	0.000	0.000	0.000	0.000
437	A	472	ARG	1	0.810	0.903	19.184	0.286	0.286	0.000	0.000	0.000	0.000
438	A	473	ARG	1	0.827	0.904	18.962	0.523	0.523	0.000	0.000	0.000	0.000
439	A	474	GLU	-1	-0.766	-0.880	17.413	-0.471	-0.471	0.000	0.000	0.000	0.000
440	A	475	THR	0	0.023	-0.001	20.778	0.031	0.031	0.000	0.000	0.000	0.000
441	A	476	ALA	0	0.019	0.024	23.706	0.021	0.021	0.000	0.000	0.000	0.000
442	A	477	LEU	0	-0.059	-0.019	21.209	0.014	0.014	0.000	0.000	0.000	0.000
443	A	478	ILE	0	0.011	0.002	23.863	0.016	0.016	0.000	0.000	0.000	0.000
444	A	479	THR	0	-0.011	-0.017	25.555	0.027	0.027	0.000	0.000	0.000	0.000
445	A	480	ALA	0	-0.005	-0.005	27.610	0.014	0.014	0.000	0.000	0.000	0.000
446	A	481	TRP	0	-0.057	-0.044	27.402	0.010	0.010	0.000	0.000	0.000	0.000
447	A	482	ARG	1	0.849	0.924	26.792	0.159	0.159	0.000	0.000	0.000	0.000
448	A	483	ILE	0	-0.018	0.004	31.601	0.013	0.013	0.000	0.000	0.000	0.000
449	A	484	ASP	-1	-0.780	-0.856	33.241	-0.130	-0.130	0.000	0.000	0.000	0.000
450	A	485	ARG	1	0.703	0.788	31.761	0.164	0.164	0.000	0.000	0.000	0.000
451	A	486	TYR	0	-0.065	-0.062	30.413	0.009	0.009	0.000	0.000	0.000	0.000
452	A	487	ALA	0	0.001	-0.008	35.716	0.008	0.008	0.000	0.000	0.000	0.000
453	A	488	GLY	0	0.012	0.024	37.349	0.005	0.005	0.000	0.000	0.000	0.000
454	A	489	GLY	0	-0.040	-0.020	39.162	0.001	0.001	0.000	0.000	0.000	0.000
455	A	490	LEU	0	0.008	-0.005	34.757	0.001	0.001	0.000	0.000	0.000	0.000
456	A	491	ARG	1	0.832	0.924	38.160	0.060	0.060	0.000	0.000	0.000	0.000
457	A	492	ASN	0	-0.012	-0.009	40.921	0.005	0.005	0.000	0.000	0.000	0.000
458	A	493	LYS	1	0.781	0.906	35.785	0.119	0.119	0.000	0.000	0.000	0.000
459	A	494	ALA	0	0.010	-0.004	35.138	0.003	0.003	0.000	0.000	0.000	0.000
460	A	495	PHE	0	0.052	0.013	32.071	0.005	0.005	0.000	0.000	0.000	0.000
461	A	496	PHE	0	0.035	0.009	34.119	0.008	0.008	0.000	0.000	0.000	0.000
462	A	497	ALA	0	-0.026	-0.010	36.506	0.007	0.007	0.000	0.000	0.000	0.000
463	A	498	ASN	0	-0.022	-0.008	34.009	0.011	0.011	0.000	0.000	0.000	0.000
464	A	499	VAL	0	-0.033	-0.007	34.207	0.001	0.001	0.000	0.000	0.000	0.000
465	A	500	PRO	0	0.000	0.004	34.859	0.004	0.004	0.000	0.000	0.000	0.000
466	A	501	PRO	0	-0.032	-0.013	37.863	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	502	ASP	-1	-0.793	-0.889	40.011	-0.041	-0.041	0.000	0.000	0.000	0.000
468	A	503	MET	0	-0.012	-0.002	41.391	0.002	0.002	0.000	0.000	0.000	0.000
469	A	504	PRO	0	0.023	0.009	43.381	0.001	0.001	0.000	0.000	0.000	0.000
470	A	505	GLU	-1	-0.866	-0.946	47.173	-0.018	-0.018	0.000	0.000	0.000	0.000
471	A	506	ALA	0	-0.006	0.006	48.719	0.002	0.002	0.000	0.000	0.000	0.000
472	A	507	GLN	0	0.034	-0.004	46.162	0.000	0.000	0.000	0.000	0.000	0.000
473	A	508	GLN	0	-0.017	0.007	43.579	0.005	0.005	0.000	0.000	0.000	0.000
474	A	509	LYS	1	0.869	0.912	45.445	0.014	0.014	0.000	0.000	0.000	0.000
475	A	510	ALA	0	0.026	0.029	48.164	0.003	0.003	0.000	0.000	0.000	0.000
476	A	511	TRP	0	0.008	-0.009	43.491	0.004	0.004	0.000	0.000	0.000	0.000
477	A	512	GLU	-1	-0.802	-0.874	43.171	0.015	0.015	0.000	0.000	0.000	0.000
478	A	513	ALA	0	-0.054	-0.024	45.318	0.003	0.003	0.000	0.000	0.000	0.000
479	A	514	LEU	0	-0.007	-0.007	47.272	0.003	0.003	0.000	0.000	0.000	0.000
480	A	515	HIS	0	0.008	0.005	39.475	0.001	0.001	0.000	0.000	0.000	0.000
481	A	516	LYS	1	0.824	0.891	44.775	-0.011	-0.011	0.000	0.000	0.000	0.000
482	A	517	ARG	1	0.752	0.854	46.140	-0.023	-0.023	0.000	0.000	0.000	0.000
483	A	518	ARG	1	0.937	0.956	45.636	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	519	SER	0	-0.011	-0.003	41.903	0.004	0.004	0.000	0.000	0.000	0.000
485	A	520	ARG	1	0.962	0.976	44.369	-0.024	-0.024	0.000	0.000	0.000	0.000
486	A	521	GLU	-1	-0.799	-0.876	47.084	0.031	0.031	0.000	0.000	0.000	0.000
487	A	522	TYR	0	-0.043	-0.017	40.471	0.003	0.003	0.000	0.000	0.000	0.000
488	A	523	ALA	0	0.029	0.008	43.641	0.003	0.003	0.000	0.000	0.000	0.000
489	A	524	ALA	0	0.001	-0.001	44.845	0.002	0.002	0.000	0.000	0.000	0.000
490	A	525	ALA	0	-0.015	-0.008	47.685	0.001	0.001	0.000	0.000	0.000	0.000
491	A	526	GLN	0	-0.075	-0.038	42.474	0.006	0.006	0.000	0.000	0.000	0.000
492	A	527	GLN	0	-0.021	-0.008	44.466	0.005	0.005	0.000	0.000	0.000	0.000
493	A	528	GLY	0	-0.037	0.005	46.911	0.000	0.000	0.000	0.000	0.000	0.000
494	A	529	GLU	-1	-0.937	-0.974	50.342	0.039	0.039	0.000	0.000	0.000	0.000
495	A	530	PRO	0	-0.035	-0.003	51.268	0.000	0.000	0.000	0.000	0.000	0.000
496	A	531	LEU	0	-0.004	-0.011	50.428	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	532	PRO	0	-0.005	0.008	53.777	0.000	0.000	0.000	0.000	0.000	0.000
498	A	533	PRO	0	0.017	-0.003	56.005	0.000	0.000	0.000	0.000	0.000	0.000
499	A	534	MET	0	-0.043	-0.004	54.527	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	535	SER	0	-0.014	-0.034	57.772	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	536	ALA	0	0.020	-0.008	60.217	0.000	0.000	0.000	0.000	0.000	0.000
502	A	537	ALA	0	-0.016	-0.005	60.575	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	538	GLU	-1	-0.774	-0.858	55.425	0.019	0.019	0.000	0.000	0.000	0.000
504	A	539	GLN	0	-0.010	-0.015	56.528	0.001	0.001	0.000	0.000	0.000	0.000
505	A	540	ALA	0	0.008	-0.001	58.116	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	541	GLU	-1	-0.831	-0.895	54.970	0.003	0.003	0.000	0.000	0.000	0.000
507	A	542	TRP	0	-0.011	0.005	49.401	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	543	ASP	-1	-0.822	-0.910	54.151	0.012	0.012	0.000	0.000	0.000	0.000
509	A	544	ARG	1	0.791	0.876	56.224	-0.005	-0.005	0.000	0.000	0.000	0.000
510	A	545	ASN	0	-0.018	-0.031	51.018	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	546	VAL	0	0.033	0.011	51.195	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	547	ALA	0	-0.044	-0.018	52.083	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	548	LEU	0	-0.067	-0.011	51.300	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	549	ILE	0	0.004	0.015	46.642	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	550	GLY	0	-0.009	0.000	48.871	0.000	0.000	0.000	0.000	0.000	0.000
516	A	551	GLY	0	-0.010	-0.012	50.612	0.001	0.001	0.000	0.000	0.000	0.000
517	A	552	GLU	-1	-0.884	-0.971	50.159	0.021	0.021	0.000	0.000	0.000	0.000
518	A	553	ASP	-1	-0.879	-0.903	48.042	0.017	0.017	0.000	0.000	0.000	0.000
519	A	554	GLN	0	-0.037	-0.039	44.574	0.000	0.000	0.000	0.000	0.000	0.000
520	A	555	LEU	0	-0.014	0.001	45.080	0.001	0.001	0.000	0.000	0.000	0.000
521	A	556	ARG	1	0.786	0.870	42.815	-0.016	-0.016	0.000	0.000	0.000	0.000
522	A	557	ASP	-1	-0.855	-0.916	40.761	0.017	0.017	0.000	0.000	0.000	0.000
523	A	558	LEU	0	-0.077	-0.035	40.142	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	559	ARG	1	0.858	0.937	32.691	-0.019	-0.019	0.000	0.000	0.000	0.000
525	A	560	VAL	0	0.000	0.005	38.373	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	561	GLU	-1	-0.885	-0.970	34.911	0.062	0.062	0.000	0.000	0.000	0.000
527	A	562	LYS	1	0.818	0.885	30.020	-0.036	-0.036	0.000	0.000	0.000	0.000
528	A	563	GLN	0	-0.001	-0.006	35.618	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	564	PHE	0	-0.021	-0.012	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	565	ASP	-1	-0.876	-0.943	33.757	0.000	0.000	0.000	0.000	0.000	0.000
531	A	566	PRO	0	-0.013	0.009	37.355	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	567	PRO	0	0.041	0.009	36.989	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	568	LEU	0	-0.014	0.000	37.333	0.000	0.000	0.000	0.000	0.000	0.000
534	A	569	ASP	-1	-0.721	-0.863	33.771	-0.057	-0.057	0.000	0.000	0.000	0.000
535	A	570	GLN	0	-0.016	-0.004	36.288	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	571	ARG	1	0.921	0.942	38.882	0.038	0.038	0.000	0.000	0.000	0.000
537	A	572	GLN	0	-0.001	0.029	35.104	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	573	LEU	0	0.030	0.017	31.784	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	574	LEU	0	-0.038	-0.025	35.573	-0.005	-0.005	0.000	0.000	0.000	0.000
540	A	575	GLY	0	-0.034	-0.010	38.791	0.000	0.000	0.000	0.000	0.000	0.000
541	A	576	ALA	0	0.074	0.044	33.717	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	577	ALA	0	-0.015	-0.015	35.757	-0.006	-0.006	0.000	0.000	0.000	0.000
543	A	578	ALA	0	-0.019	-0.010	36.996	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	579	GLU	-1	-0.817	-0.886	36.544	-0.061	-0.061	0.000	0.000	0.000	0.000
545	A	580	PHE	0	0.024	0.008	31.456	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	581	ALA	0	-0.001	-0.004	36.072	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	582	HIS	0	-0.064	-0.010	39.156	0.002	0.002	0.000	0.000	0.000	0.000
548	A	583	ASP	-1	-0.755	-0.872	35.856	-0.081	-0.081	0.000	0.000	0.000	0.000
549	A	584	TYR	0	-0.058	-0.032	34.729	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	585	LYS	1	0.837	0.930	37.141	0.079	0.079	0.000	0.000	0.000	0.000
551	A	586	GLY	0	0.070	0.035	40.907	0.000	0.000	0.000	0.000	0.000	0.000
552	A	587	ASP	-1	-0.924	-0.957	42.096	-0.068	-0.068	0.000	0.000	0.000	0.000
553	A	588	TRP	0	-0.041	-0.039	38.543	0.004	0.004	0.000	0.000	0.000	0.000
554	A	589	GLY	0	-0.010	0.011	45.457	0.003	0.003	0.000	0.000	0.000	0.000
555	A	590	VAL	0	-0.060	-0.035	49.273	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	591	LEU	0	-0.021	-0.014	45.355	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	592	ASP	-1	-0.873	-0.937	48.283	-0.031	-0.031	0.000	0.000	0.000	0.000
558	A	593	ASP	-1	-0.882	-0.942	47.272	-0.046	-0.046	0.000	0.000	0.000	0.000
559	A	594	GLY	0	-0.077	-0.032	45.991	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	595	MET	0	-0.023	-0.005	39.831	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	596	THR	0	-0.050	-0.038	45.766	0.003	0.003	0.000	0.000	0.000	0.000
562	A	597	VAL	0	0.021	0.019	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	598	GLY	0	0.040	0.009	43.277	0.002	0.002	0.000	0.000	0.000	0.000
564	A	599	GLY	0	0.011	0.028	42.086	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	600	VAL	0	-0.012	-0.012	42.418	0.000	0.000	0.000	0.000	0.000	0.000
566	A	601	ILE	0	0.010	0.017	37.834	0.001	0.001	0.000	0.000	0.000	0.000
567	A	602	ASP	-1	-0.794	-0.905	39.570	0.042	0.042	0.000	0.000	0.000	0.000
568	A	603	LEU	0	-0.034	-0.015	38.514	0.003	0.003	0.000	0.000	0.000	0.000
569	A	604	LEU	0	0.007	0.007	38.390	0.006	0.006	0.000	0.000	0.000	0.000
570	A	605	LEU	0	-0.025	-0.006	34.885	0.006	0.006	0.000	0.000	0.000	0.000
571	A	606	GLY	0	0.048	0.040	33.878	0.006	0.006	0.000	0.000	0.000	0.000
572	A	607	GLY	0	0.017	-0.007	31.546	0.011	0.011	0.000	0.000	0.000	0.000
573	A	608	THR	0	-0.052	0.003	29.961	-0.011	-0.011	0.000	0.000	0.000	0.000
574	A	609	VAL	0	-0.041	-0.015	31.549	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	610	PHE	0	-0.022	-0.008	28.133	0.001	0.001	0.000	0.000	0.000	0.000
576	A	611	LEU	0	0.017	0.019	33.496	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	612	ILE	0	0.009	0.003	30.720	0.001	0.001	0.000	0.000	0.000	0.000
578	A	613	ASN	0	-0.034	-0.035	33.285	-0.005	-0.005	0.000	0.000	0.000	0.000
579	A	614	GLU	-1	-0.813	-0.908	34.772	-0.043	-0.043	0.000	0.000	0.000	0.000
580	A	615	GLU	-1	-0.770	-0.866	36.550	-0.057	-0.057	0.000	0.000	0.000	0.000
581	A	616	ASP	-1	-0.796	-0.893	30.635	-0.087	-0.087	0.000	0.000	0.000	0.000
582	A	617	GLU	-1	-0.741	-0.853	32.004	-0.066	-0.066	0.000	0.000	0.000	0.000
583	A	618	ALA	0	0.042	0.025	33.551	-0.006	-0.006	0.000	0.000	0.000	0.000
584	A	619	GLU	-1	-0.787	-0.879	31.157	-0.147	-0.147	0.000	0.000	0.000	0.000
585	A	620	GLU	-1	-0.827	-0.891	28.194	-0.114	-0.114	0.000	0.000	0.000	0.000
586	A	621	TYR	0	-0.016	-0.020	30.479	-0.013	-0.013	0.000	0.000	0.000	0.000
587	A	622	SER	0	-0.004	-0.026	32.885	-0.007	-0.007	0.000	0.000	0.000	0.000
588	A	623	GLN	0	-0.064	-0.018	27.076	-0.020	-0.020	0.000	0.000	0.000	0.000
589	A	624	ILE	0	0.005	0.015	27.232	-0.016	-0.016	0.000	0.000	0.000	0.000
590	A	625	HIS	0	-0.009	-0.004	29.421	-0.017	-0.017	0.000	0.000	0.000	0.000
591	A	626	ARG	1	0.882	0.945	32.112	0.130	0.130	0.000	0.000	0.000	0.000
592	A	627	ASP	-1	-0.818	-0.894	26.932	-0.240	-0.240	0.000	0.000	0.000	0.000
593	A	628	GLY	0	0.017	0.005	28.504	-0.016	-0.016	0.000	0.000	0.000	0.000
594	A	629	SER	0	-0.017	-0.018	29.428	0.000	0.000	0.000	0.000	0.000	0.000
595	A	630	ALA	0	-0.063	-0.025	30.034	0.001	0.001	0.000	0.000	0.000	0.000
596	A	631	ARG	1	0.858	0.926	22.346	0.356	0.356	0.000	0.000	0.000	0.000
597	A	632	TYR	0	0.056	0.014	28.757	-0.005	-0.005	0.000	0.000	0.000	0.000
598	A	633	HIS	0	-0.008	0.001	31.460	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	634	GLN	0	-0.073	-0.037	27.992	-0.016	-0.016	0.000	0.000	0.000	0.000
600	A	635	LEU	0	-0.056	-0.006	26.409	-0.017	-0.017	0.000	0.000	0.000	0.000
601	A	636	PHE	0	-0.010	-0.015	29.591	0.002	0.002	0.000	0.000	0.000	0.000
602	A	637	SER	0	-0.062	-0.027	33.332	0.003	0.003	0.000	0.000	0.000	0.000
603	A	638	ALA	0	-0.016	-0.020	36.268	0.009	0.009	0.000	0.000	0.000	0.000
604	A	639	PRO	0	0.051	0.016	37.244	-0.006	-0.006	0.000	0.000	0.000	0.000
605	A	640	ASP	-1	-0.819	-0.898	36.395	-0.122	-0.122	0.000	0.000	0.000	0.000
606	A	641	ARG	1	0.856	0.952	36.216	0.118	0.118	0.000	0.000	0.000	0.000
607	A	642	VAL	0	0.041	0.025	30.157	-0.003	-0.003	0.000	0.000	0.000	0.000
608	A	643	ALA	0	-0.024	0.000	30.583	0.007	0.007	0.000	0.000	0.000	0.000
609	A	644	PRO	0	-0.002	-0.024	30.790	-0.010	-0.010	0.000	0.000	0.000	0.000
610	A	645	GLY	0	-0.007	0.003	27.993	-0.011	-0.011	0.000	0.000	0.000	0.000
611	A	646	GLN	0	-0.032	-0.012	24.345	-0.040	-0.040	0.000	0.000	0.000	0.000
612	A	647	GLU	-1	-0.795	-0.890	27.336	-0.247	-0.247	0.000	0.000	0.000	0.000
613	A	648	LYS	1	0.856	0.905	24.103	0.250	0.250	0.000	0.000	0.000	0.000
614	A	649	LEU	0	-0.002	0.012	21.359	-0.012	-0.012	0.000	0.000	0.000	0.000
615	A	650	VAL	0	0.042	0.007	24.114	0.004	0.004	0.000	0.000	0.000	0.000
616	A	651	ALA	0	0.006	0.006	26.579	0.013	0.013	0.000	0.000	0.000	0.000
617	A	652	LEU	0	0.004	0.013	19.461	0.011	0.011	0.000	0.000	0.000	0.000
618	A	653	PHE	0	0.009	-0.001	21.655	0.010	0.010	0.000	0.000	0.000	0.000
619	A	654	ASP	-1	-0.773	-0.841	25.663	-0.145	-0.145	0.000	0.000	0.000	0.000
620	A	655	GLU	-1	-0.834	-0.897	27.401	-0.141	-0.141	0.000	0.000	0.000	0.000
621	A	656	GLN	0	-0.069	-0.039	22.318	-0.006	-0.006	0.000	0.000	0.000	0.000
622	A	657	VAL	0	-0.033	-0.008	21.477	0.012	0.012	0.000	0.000	0.000	0.000
623	A	658	HIS	1	0.836	0.901	23.869	0.120	0.120	0.000	0.000	0.000	0.000
624	A	659	ASP	-1	-0.762	-0.854	25.558	-0.130	-0.130	0.000	0.000	0.000	0.000
625	A	660	SER	0	-0.030	-0.050	25.089	0.008	0.008	0.000	0.000	0.000	0.000
626	A	661	ARG	1	0.817	0.894	27.640	0.080	0.080	0.000	0.000	0.000	0.000
627	A	662	ALA	0	-0.062	-0.034	30.156	0.006	0.006	0.000	0.000	0.000	0.000
628	A	675	PRO	0	0.010	-0.018	38.052	0.002	0.002	0.000	0.000	0.000	0.000
629	A	676	PHE	0	0.011	0.013	33.916	-0.002	-0.002	0.000	0.000	0.000	0.000
630	A	677	THR	0	-0.014	-0.029	33.971	0.003	0.003	0.000	0.000	0.000	0.000
631	A	678	ASP	-1	-0.777	-0.905	29.150	-0.062	-0.062	0.000	0.000	0.000	0.000
632	A	679	TYR	0	-0.095	-0.069	29.213	-0.007	-0.007	0.000	0.000	0.000	0.000
633	A	680	PHE	0	-0.032	-0.009	29.670	-0.015	-0.015	0.000	0.000	0.000	0.000
634	A	681	ARG	1	0.798	0.885	29.206	0.072	0.072	0.000	0.000	0.000	0.000
635	A	682	TYR	0	-0.018	-0.029	23.941	-0.015	-0.015	0.000	0.000	0.000	0.000
636	A	683	ARG	1	0.811	0.893	18.435	0.075	0.075	0.000	0.000	0.000	0.000
637	A	684	LEU	0	-0.018	0.010	23.343	-0.012	-0.012	0.000	0.000	0.000	0.000
638	A	685	VAL	0	-0.039	-0.027	17.981	0.005	0.005	0.000	0.000	0.000	0.000
639	A	686	HIS	0	0.021	0.014	20.613	-0.010	-0.010	0.000	0.000	0.000	0.000
640	A	687	PHE	0	-0.001	-0.030	16.189	0.006	0.006	0.000	0.000	0.000	0.000
641	A	688	ASP	-1	-0.765	-0.852	18.304	0.179	0.179	0.000	0.000	0.000	0.000
642	A	689	ASN	0	-0.009	-0.013	19.854	0.000	0.000	0.000	0.000	0.000	0.000
643	A	690	GLU	-1	-0.818	-0.889	19.819	-0.030	-0.030	0.000	0.000	0.000	0.000
644	A	691	SER	0	0.018	-0.010	22.543	0.017	0.017	0.000	0.000	0.000	0.000
645	A	692	ASN	0	-0.015	-0.011	21.565	0.007	0.007	0.000	0.000	0.000	0.000
646	A	693	LYS	1	0.807	0.883	23.503	0.070	0.070	0.000	0.000	0.000	0.000
647	A	694	ARG	1	0.823	0.907	27.275	0.072	0.072	0.000	0.000	0.000	0.000
648	A	695	LEU	0	-0.016	-0.014	27.582	-0.003	-0.003	0.000	0.000	0.000	0.000
649	A	696	SER	0	-0.054	-0.026	31.580	0.003	0.003	0.000	0.000	0.000	0.000
650	A	697	VAL	0	0.024	-0.005	32.460	0.001	0.001	0.000	0.000	0.000	0.000
651	A	698	LEU	0	0.014	0.019	34.821	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	699	ALA	0	-0.003	-0.017	35.934	0.000	0.000	0.000	0.000	0.000	0.000
653	A	700	THR	0	0.073	0.018	32.378	0.003	0.003	0.000	0.000	0.000	0.000
654	A	701	ALA	0	-0.016	0.003	34.373	-0.003	-0.003	0.000	0.000	0.000	0.000
655	A	702	GLY	0	0.054	0.022	36.134	-0.002	-0.002	0.000	0.000	0.000	0.000
656	A	703	ARG	1	0.804	0.905	38.670	-0.052	-0.052	0.000	0.000	0.000	0.000
657	A	704	VAL	0	0.068	0.023	39.126	0.000	0.000	0.000	0.000	0.000	0.000
658	A	705	VAL	0	-0.019	-0.011	37.714	0.000	0.000	0.000	0.000	0.000	0.000
659	A	706	GLY	0	0.029	-0.004	41.013	-0.005	-0.005	0.000	0.000	0.000	0.000
660	A	707	VAL	0	-0.022	-0.003	44.616	-0.002	-0.002	0.000	0.000	0.000	0.000
661	A	708	GLY	0	-0.023	-0.017	46.389	0.003	0.003	0.000	0.000	0.000	0.000
662	A	709	VAL	0	-0.072	-0.051	47.940	0.000	0.000	0.000	0.000	0.000	0.000
663	A	710	MET	0	-0.038	0.004	42.040	-0.001	-0.001	0.000	0.000	0.000	0.000
664	A	711	LEU	0	-0.029	-0.028	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	712	ALA	0	0.049	0.028	44.124	0.002	0.002	0.000	0.000	0.000	0.000
666	A	713	SER	0	0.012	-0.013	42.865	0.002	0.002	0.000	0.000	0.000	0.000
667	A	714	VAL	0	-0.023	-0.010	43.508	-0.002	-0.002	0.000	0.000	0.000	0.000
668	A	715	GLY	0	-0.001	0.016	44.029	-0.001	-0.001	0.000	0.000	0.000	0.000
669	A	716	LEU	0	-0.028	-0.022	41.566	0.000	0.000	0.000	0.000	0.000	0.000
670	A	717	SER	0	-0.019	-0.009	45.595	-0.003	-0.003	0.000	0.000	0.000	0.000
671	A	718	VAL	0	0.022	0.016	41.623	0.001	0.001	0.000	0.000	0.000	0.000
672	A	719	LYS	1	0.885	0.934	44.922	0.015	0.015	0.000	0.000	0.000	0.000
673	A	720	ARG	1	0.838	0.910	36.864	0.044	0.044	0.000	0.000	0.000	0.000
674	A	721	ARG	1	0.847	0.898	40.547	0.040	0.040	0.000	0.000	0.000	0.000
675	A	722	ASP	-1	-0.759	-0.877	41.595	-0.053	-0.053	0.000	0.000	0.000	0.000
676	A	723	PRO	0	-0.020	-0.017	37.710	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	724	ARG	1	0.860	0.906	39.723	0.049	0.049	0.000	0.000	0.000	0.000
678	A	725	MET	0	-0.023	-0.001	41.481	-0.004	-0.004	0.000	0.000	0.000	0.000
679	A	726	LEU	0	-0.070	-0.025	39.656	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	727	LEU	0	-0.048	0.000	37.448	-0.005	-0.005	0.000	0.000	0.000	0.000
681	A	728	GLY	0	-0.062	-0.015	40.113	-0.006	-0.006	0.000	0.000	0.000	0.000
682	A	744	GLY	0	0.010	-0.003	43.459	0.000	0.000	0.000	0.000	0.000	0.000
683	A	745	LEU	0	-0.023	-0.002	39.157	-0.003	-0.003	0.000	0.000	0.000	0.000
684	A	746	PRO	0	0.026	0.011	39.680	0.000	0.000	0.000	0.000	0.000	0.000
685	A	747	GLU	-1	-0.881	-0.932	42.911	-0.004	-0.004	0.000	0.000	0.000	0.000
686	A	748	ILE	0	-0.040	-0.021	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	749	SER	0	-0.039	-0.019	46.147	0.001	0.001	0.000	0.000	0.000	0.000
688	A	750	ALA	0	0.054	0.014	46.910	0.000	0.000	0.000	0.000	0.000	0.000
689	A	751	PHE	0	-0.034	-0.015	48.378	0.000	0.000	0.000	0.000	0.000	0.000
690	A	752	ASP	-1	-0.722	-0.874	48.950	0.021	0.021	0.000	0.000	0.000	0.000
691	A	753	PRO	0	-0.047	-0.031	46.883	-0.002	-0.002	0.000	0.000	0.000	0.000
692	A	754	LEU	0	-0.019	0.012	49.896	-0.001	-0.001	0.000	0.000	0.000	0.000
693	A	755	THR	0	-0.052	-0.037	52.799	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	756	GLY	0	-0.011	0.007	53.423	-0.001	-0.001	0.000	0.000	0.000	0.000
695	A	757	ILE	0	-0.054	-0.017	54.453	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	758	ALA	0	0.002	-0.002	53.119	0.001	0.001	0.000	0.000	0.000	0.000
697	A	759	LEU	0	-0.010	-0.002	48.432	0.001	0.001	0.000	0.000	0.000	0.000
698	A	760	PRO	0	-0.012	-0.001	51.390	-0.002	-0.002	0.000	0.000	0.000	0.000
699	A	761	MET	0	0.000	0.008	46.054	0.002	0.002	0.000	0.000	0.000	0.000
700	A	762	VAL	0	-0.032	-0.015	47.769	0.000	0.000	0.000	0.000	0.000	0.000
701	A	763	GLY	0	0.046	0.014	46.941	-0.001	-0.001	0.000	0.000	0.000	0.000
702	A	764	GLY	0	0.013	0.021	47.233	0.001	0.001	0.000	0.000	0.000	0.000
703	A	765	ALA	0	0.015	-0.009	45.285	0.002	0.002	0.000	0.000	0.000	0.000
704	A	766	ALA	0	-0.005	0.004	43.511	0.000	0.000	0.000	0.000	0.000	0.000
705	A	767	LEU	0	0.035	0.023	42.121	0.002	0.002	0.000	0.000	0.000	0.000
706	A	768	ASP	-1	-0.812	-0.912	41.253	-0.002	-0.002	0.000	0.000	0.000	0.000
707	A	769	ASN	0	-0.017	-0.024	37.764	-0.005	-0.005	0.000	0.000	0.000	0.000
708	A	770	LEU	0	-0.038	-0.002	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	771	ARG	1	0.844	0.916	36.571	0.003	0.003	0.000	0.000	0.000	0.000
710	A	772	ALA	0	-0.012	0.018	36.406	-0.005	-0.005	0.000	0.000	0.000	0.000
711	A	773	PHE	0	-0.004	-0.002	34.307	0.002	0.002	0.000	0.000	0.000	0.000
712	A	774	THR	0	-0.089	-0.065	30.877	-0.005	-0.005	0.000	0.000	0.000	0.000
713	A	775	ARG	1	0.854	0.923	25.716	0.084	0.084	0.000	0.000	0.000	0.000
714	A	776	GLU	-1	-0.813	-0.878	25.826	-0.011	-0.011	0.000	0.000	0.000	0.000
715	A	777	PRO	0	-0.003	0.004	25.870	0.008	0.008	0.000	0.000	0.000	0.000
716	A	778	GLY	0	0.042	0.020	25.984	0.006	0.006	0.000	0.000	0.000	0.000
717	A	779	ASP	-1	-0.810	-0.908	26.863	0.068	0.068	0.000	0.000	0.000	0.000
718	A	780	LYS	1	0.834	0.918	29.096	-0.011	-0.011	0.000	0.000	0.000	0.000
719	A	781	VAL	0	0.002	0.002	29.627	-0.003	-0.003	0.000	0.000	0.000	0.000
720	A	782	GLU	-1	-0.858	-0.909	29.844	0.081	0.081	0.000	0.000	0.000	0.000
721	A	783	GLN	0	0.043	0.016	31.819	-0.007	-0.007	0.000	0.000	0.000	0.000
722	A	784	ILE	0	-0.048	-0.036	34.792	-0.003	-0.003	0.000	0.000	0.000	0.000
723	A	785	GLY	0	-0.020	-0.008	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
724	A	786	GLN	0	-0.063	-0.035	33.815	-0.002	-0.002	0.000	0.000	0.000	0.000
725	A	787	LEU	0	-0.069	-0.017	37.464	-0.004	-0.004	0.000	0.000	0.000	0.000
726	A	788	PRO	0	-0.003	0.000	40.537	0.002	0.002	0.000	0.000	0.000	0.000
727	A	789	PRO	0	0.013	0.004	42.831	-0.003	-0.003	0.000	0.000	0.000	0.000
728	A	790	PRO	0	-0.009	0.006	44.017	-0.002	-0.002	0.000	0.000	0.000	0.000
729	A	791	PRO	0	0.007	-0.010	47.252	0.003	0.003	0.000	0.000	0.000	0.000
730	A	792	PRO	0	0.048	0.033	49.275	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	793	LEU	0	0.047	0.019	50.191	-0.002	-0.002	0.000	0.000	0.000	0.000
732	A	794	ALA	0	-0.004	-0.010	52.340	-0.002	-0.002	0.000	0.000	0.000	0.000
733	A	795	VAL	0	-0.024	-0.008	53.605	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	796	ALA	0	0.017	0.004	53.032	-0.002	-0.002	0.000	0.000	0.000	0.000
735	A	797	ALA	0	0.023	0.009	55.140	-0.002	-0.002	0.000	0.000	0.000	0.000
736	A	798	VAL	0	-0.021	-0.001	57.816	-0.002	-0.002	0.000	0.000	0.000	0.000
737	A	799	GLN	0	-0.034	-0.016	58.363	0.000	0.000	0.000	0.000	0.000	0.000
738	A	800	SER	0	-0.012	0.000	58.421	-0.002	-0.002	0.000	0.000	0.000	0.000
739	A	801	PRO	0	0.035	0.009	60.003	0.001	0.001	0.000	0.000	0.000	0.000
740	A	802	ALA	0	0.028	0.021	59.163	0.000	0.000	0.000	0.000	0.000	0.000
741	A	803	LEU	0	0.040	0.006	54.097	0.000	0.000	0.000	0.000	0.000	0.000
742	A	804	GLN	0	-0.035	-0.020	56.889	0.001	0.001	0.000	0.000	0.000	0.000
743	A	805	GLN	0	-0.016	-0.002	59.422	0.000	0.000	0.000	0.000	0.000	0.000
744	A	806	VAL	0	0.009	0.014	52.803	0.001	0.001	0.000	0.000	0.000	0.000
745	A	807	LEU	0	-0.025	-0.011	54.765	0.002	0.002	0.000	0.000	0.000	0.000
746	A	808	LEU	0	0.028	0.018	55.836	0.002	0.002	0.000	0.000	0.000	0.000
747	A	809	ALA	0	0.002	0.011	55.233	0.001	0.001	0.000	0.000	0.000	0.000
748	A	810	GLN	0	0.015	-0.024	49.013	0.004	0.004	0.000	0.000	0.000	0.000
749	A	811	GLN	0	-0.071	-0.038	52.488	0.001	0.001	0.000	0.000	0.000	0.000
750	A	812	THR	0	-0.072	-0.028	54.897	0.001	0.001	0.000	0.000	0.000	0.000
751	A	813	VAL	0	-0.076	-0.031	49.394	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)