FMO DATABASE

FMODB ID: 4356N

Calculation Name: 3FHN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FHN

Chain ID: A

ChEMBL ID:

UniProt ID: P33891

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

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	679
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13399242.89267
FMO2-HF: Nuclear repulsion	13125617.888809
FMO2-HF: Total energy	-273625.003861
FMO2-MP2: Total energy	-274432.553743

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-40.498	-35.758	0.183	-2.137	-2.785	0.011

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.859 / q_NPA : -0.928

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	7	LEU	0	0.002	-0.006	3.051	-17.208	-13.541	0.142	-1.819	-1.989	0.011
4	A	8	LEU	0	0.001	0.007	2.988	-8.106	-7.252	0.042	-0.299	-0.597	0.000
5	A	9	ASN	0	0.037	0.027	4.539	-8.555	-8.336	-0.001	-0.019	-0.199	0.000
6	A	10	ILE	0	-0.012	-0.004	6.749	-4.241	-4.241	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.020	-0.014	7.463	-3.983	-3.983	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.807	-0.897	8.749	21.464	21.464	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.829	0.891	7.959	-34.166	-34.166	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.053	-0.017	11.520	-1.789	-1.789	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.854	0.916	10.099	-23.492	-23.492	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.057	-0.024	14.793	-0.214	-0.214	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.048	0.027	16.691	-1.136	-1.136	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.042	-0.031	16.867	-0.644	-0.644	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.029	-0.015	18.330	-1.372	-1.372	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.823	-0.906	19.113	14.882	14.882	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.933	0.968	21.472	-14.361	-14.361	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.024	-0.011	23.428	-0.921	-0.921	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.847	-0.896	24.891	11.153	11.153	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.028	-0.006	26.600	-0.455	-0.455	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.019	0.008	28.371	-0.421	-0.421	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.022	-0.032	29.365	-0.428	-0.428	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.884	0.928	28.406	-11.026	-11.026	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.034	0.025	32.414	-0.292	-0.292	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.016	0.004	34.252	-0.391	-0.391	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.021	-0.029	34.741	-0.475	-0.475	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.012	0.037	36.743	-0.240	-0.240	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.855	0.894	37.521	-8.271	-8.271	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.027	-0.015	39.420	-0.352	-0.352	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.036	-0.028	40.533	-0.224	-0.224	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.010	-0.011	41.410	-0.176	-0.176	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.015	0.008	44.561	-0.169	-0.169	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.034	-0.014	45.938	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.044	-0.019	45.918	-0.258	-0.258	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.721	-0.859	48.866	6.095	6.095	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.044	-0.034	50.896	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.843	-0.911	53.992	5.762	5.762	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.095	-0.035	52.636	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.018	0.008	52.766	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.042	-0.012	46.141	0.090	0.090	0.000	0.000	0.000	0.000
41	A	45	SER	0	0.007	-0.005	47.761	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.818	-0.887	40.108	7.905	7.905	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.008	-0.008	42.812	0.171	0.171	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.026	0.028	43.817	0.121	0.121	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.008	-0.004	42.472	0.072	0.072	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.008	-0.010	38.372	0.265	0.265	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.766	-0.849	40.177	7.415	7.415	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.023	-0.013	42.294	0.065	0.065	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.068	-0.038	36.648	0.086	0.086	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.964	-0.959	36.201	9.121	9.121	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.006	-0.011	38.268	0.110	0.110	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.014	-0.007	40.975	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.044	-0.014	39.536	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.041	-0.017	41.527	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.036	0.009	43.668	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.875	-0.920	45.878	6.814	6.814	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.058	0.037	44.437	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.027	-0.011	45.411	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.827	-0.899	47.861	5.931	5.931	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.100	-0.060	46.303	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.063	-0.035	44.834	-0.058	-0.058	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.745	0.822	49.191	-6.076	-6.076	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.053	-0.031	52.259	-0.122	-0.122	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.767	0.893	45.832	-7.090	-7.090	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.067	-0.079	46.544	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.027	0.028	52.969	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.853	-0.918	54.503	5.826	5.826	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.022	0.004	51.255	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	73	GLN	0	0.007	-0.001	53.882	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.040	-0.032	47.473	0.054	0.054	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.047	0.021	48.900	0.135	0.135	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.045	-0.041	50.488	0.050	0.050	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.742	0.869	49.544	-6.313	-6.313	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.004	0.012	44.980	0.079	0.079	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.786	-0.870	48.011	6.309	6.309	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.946	0.966	49.746	-5.747	-5.747	0.000	0.000	0.000	0.000
77	A	81	VAL	0	-0.010	0.000	45.840	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.086	0.048	45.494	0.076	0.076	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.005	0.005	46.418	0.099	0.099	0.000	0.000	0.000	0.000
80	A	84	GLN	0	0.025	0.017	48.037	-0.097	-0.097	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.054	-0.046	41.763	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.018	-0.020	44.714	0.125	0.125	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.030	-0.024	45.750	0.024	0.024	0.000	0.000	0.000	0.000
84	A	88	MET	0	-0.012	0.012	44.844	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.064	-0.037	40.451	0.079	0.079	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.056	0.027	43.967	0.022	0.022	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.018	-0.012	46.199	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.014	-0.016	41.758	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.835	-0.907	41.741	7.756	7.756	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.874	0.921	44.035	-6.364	-6.364	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.011	0.003	46.811	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.804	-0.881	41.724	7.795	7.795	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.051	-0.041	44.644	0.052	0.052	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.037	-0.009	45.984	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.764	-0.868	45.317	7.182	7.182	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.850	0.909	41.588	-7.654	-7.654	0.000	0.000	0.000	0.000
97	A	101	GLN	0	0.050	0.043	46.054	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.041	-0.023	49.634	-0.115	-0.115	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.802	-0.899	45.980	6.918	6.918	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.969	-0.970	48.420	6.605	6.605	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.036	-0.031	49.735	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.026	-0.017	50.978	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.933	-0.954	50.113	6.393	6.393	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.067	-0.020	53.257	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	109	PRO	0	0.004	0.007	56.382	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	110	PRO	0	0.031	-0.008	59.467	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.863	-0.943	61.970	5.034	5.034	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.087	-0.036	59.978	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	113	PHE	0	0.015	0.020	57.342	0.068	0.068	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.052	-0.035	63.401	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.043	-0.030	64.962	0.059	0.059	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.847	-0.930	65.604	4.822	4.822	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.777	-0.864	61.017	5.261	5.261	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.033	0.014	60.838	0.093	0.093	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.886	0.937	61.398	-4.723	-4.723	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.003	0.010	60.580	0.021	0.021	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.003	-0.001	55.478	0.086	0.086	0.000	0.000	0.000	0.000
118	A	122	HIS	0	0.022	0.020	57.544	0.090	0.090	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.007	-0.001	59.414	0.018	0.018	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.866	0.948	51.487	-6.167	-6.167	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.017	0.013	53.043	0.091	0.091	0.000	0.000	0.000	0.000
122	A	126	THR	0	0.011	-0.013	55.257	0.052	0.052	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.041	-0.031	56.642	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	128	VAL	0	-0.070	-0.025	50.401	0.079	0.079	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.017	0.000	52.871	0.069	0.069	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.002	-0.001	54.542	0.029	0.029	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.072	-0.021	50.673	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.039	-0.007	49.675	0.080	0.080	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.008	0.014	51.688	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.028	-0.002	52.993	0.226	0.226	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.002	-0.006	50.431	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	136	ASN	0	-0.016	0.005	52.677	0.100	0.100	0.000	0.000	0.000	0.000
133	A	137	ASN	0	-0.040	-0.015	49.139	-0.110	-0.110	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.036	-0.001	48.607	0.136	0.136	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.940	-0.960	45.026	6.981	6.981	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.001	0.006	44.349	0.209	0.209	0.000	0.000	0.000	0.000
137	A	141	GLN	0	0.021	-0.003	39.678	-0.129	-0.129	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.089	0.024	43.381	0.057	0.057	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.040	0.034	44.528	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.079	-0.038	41.725	0.036	0.036	0.000	0.000	0.000	0.000
141	A	145	TYR	0	0.055	0.020	43.688	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	146	ASN	0	0.060	0.021	46.292	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.899	0.956	43.270	-7.481	-7.481	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.000	0.009	43.625	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.821	0.889	46.499	-6.170	-6.170	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.003	0.022	50.134	-0.136	-0.136	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.848	0.909	42.921	-7.513	-7.513	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.019	-0.015	47.785	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	153	THR	0	0.006	-0.011	50.167	-0.118	-0.118	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.014	-0.003	52.737	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.775	0.848	45.937	-7.098	-7.098	0.000	0.000	0.000	0.000
152	A	156	TYR	0	-0.016	-0.026	52.322	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	157	ASN	0	-0.001	-0.025	55.039	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.872	-0.920	54.776	5.758	5.758	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.019	0.009	51.955	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.005	0.015	55.445	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.008	0.005	58.302	-0.095	-0.095	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.046	-0.022	58.449	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.825	0.911	56.347	-5.901	-5.901	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.022	-0.002	60.149	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.011	0.009	63.195	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	166	THR	0	-0.020	-0.025	63.458	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.035	-0.021	64.573	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.050	0.018	65.763	-0.151	-0.151	0.000	0.000	0.000	0.000
165	A	169	SER	0	0.001	0.003	68.852	-0.093	-0.093	0.000	0.000	0.000	0.000
166	A	170	ASN	0	0.011	0.005	68.098	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.002	-0.001	69.694	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.054	-0.032	72.390	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.798	-0.910	73.985	4.394	4.394	0.000	0.000	0.000	0.000
170	A	174	GLN	0	0.019	0.016	73.315	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.944	0.972	75.355	-4.388	-4.388	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.038	0.002	77.787	-0.077	-0.077	0.000	0.000	0.000	0.000
173	A	177	LEU	0	0.024	0.020	78.162	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.969	-0.980	79.328	4.079	4.079	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.070	-0.042	83.161	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.018	-0.012	84.699	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	181	TRP	0	0.028	0.023	81.795	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.778	-0.835	84.699	3.841	3.841	0.000	0.000	0.000	0.000
179	A	183	THR	0	0.030	-0.002	87.142	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.020	-0.034	90.330	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.939	0.982	89.508	-3.678	-3.678	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.021	0.016	86.827	0.007	0.007	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.057	0.029	90.327	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	188	SER	0	0.034	0.004	90.764	0.011	0.011	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.036	-0.030	91.818	0.018	0.018	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.017	0.008	89.619	0.002	0.002	0.000	0.000	0.000	0.000
187	A	191	VAL	0	0.025	0.020	89.955	0.005	0.005	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.008	-0.009	87.220	0.040	0.040	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.001	-0.005	85.035	0.052	0.052	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.015	0.006	84.437	0.047	0.047	0.000	0.000	0.000	0.000
191	A	195	LYN	0	0.007	0.039	84.292	0.051	0.051	0.000	0.000	0.000	0.000
192	A	196	CYS	0	0.049	0.034	80.006	0.067	0.067	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.001	0.003	79.748	0.072	0.072	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.937	0.949	79.723	-3.898	-3.898	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.898	-0.926	78.225	4.109	4.109	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.079	-0.048	75.466	0.123	0.123	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.021	-0.021	74.626	0.062	0.062	0.000	0.000	0.000	0.000
198	A	202	THR	0	0.015	-0.013	74.935	0.046	0.046	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.866	0.943	69.217	-4.646	-4.646	0.000	0.000	0.000	0.000
200	A	204	LEU	0	0.010	0.023	68.975	0.074	0.074	0.000	0.000	0.000	0.000
201	A	205	TYR	0	-0.032	-0.010	70.176	0.080	0.080	0.000	0.000	0.000	0.000
202	A	206	GLN	0	-0.013	-0.023	70.313	0.088	0.088	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.006	0.005	63.923	0.053	0.053	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.025	-0.026	65.849	0.077	0.077	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.043	-0.019	66.568	0.052	0.052	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.032	0.007	63.339	0.028	0.028	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.020	-0.016	60.786	0.153	0.153	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.047	-0.022	57.970	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	213	PRO	0	0.022	0.032	58.996	0.089	0.089	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.012	-0.012	54.376	0.062	0.062	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.750	-0.843	54.731	5.854	5.854	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-1.019	-1.009	53.865	6.050	6.050	0.000	0.000	0.000	0.000
213	A	235	GLU	-1	-0.863	-0.942	63.965	5.109	5.109	0.000	0.000	0.000	0.000
214	A	236	PRO	0	-0.009	0.014	65.933	0.031	0.031	0.000	0.000	0.000	0.000
215	A	237	VAL	0	0.011	0.000	65.710	-0.089	-0.089	0.000	0.000	0.000	0.000
216	A	238	LEU	0	-0.020	-0.013	68.004	0.010	0.010	0.000	0.000	0.000	0.000
217	A	239	TRP	0	0.094	0.022	64.394	-0.102	-0.102	0.000	0.000	0.000	0.000
218	A	240	ASN	0	0.018	0.010	70.591	0.009	0.009	0.000	0.000	0.000	0.000
219	A	241	PHE	0	0.046	0.009	73.989	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.846	0.933	70.450	-4.645	-4.645	0.000	0.000	0.000	0.000
221	A	243	SER	0	-0.033	-0.026	73.592	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	244	LEU	0	-0.041	-0.022	75.218	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.025	0.015	76.589	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	246	ASN	0	-0.002	-0.009	74.438	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	247	ASN	0	-0.030	-0.041	77.386	0.039	0.039	0.000	0.000	0.000	0.000
226	A	248	PHE	0	0.010	0.013	80.389	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	249	ASN	0	0.026	0.003	74.938	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	250	VAL	0	-0.010	0.005	77.978	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	251	ARG	1	0.842	0.906	79.816	-3.836	-3.836	0.000	0.000	0.000	0.000
230	A	252	PHE	0	-0.013	0.000	79.183	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	253	THR	0	-0.014	-0.028	76.171	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	254	TYR	0	-0.039	-0.006	79.526	0.014	0.014	0.000	0.000	0.000	0.000
233	A	255	HIS	0	-0.017	-0.008	81.719	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	256	PHE	0	-0.046	-0.023	82.221	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	257	HIS	0	0.032	0.036	77.692	0.063	0.063	0.000	0.000	0.000	0.000
236	A	258	ALA	0	-0.010	-0.014	79.452	0.052	0.052	0.000	0.000	0.000	0.000
237	A	259	THR	0	0.031	0.007	77.377	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	260	SER	0	0.042	0.028	78.816	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	261	SER	0	0.004	0.004	80.421	0.031	0.031	0.000	0.000	0.000	0.000
240	A	262	SER	0	0.111	0.043	83.029	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	263	SER	0	-0.029	-0.006	84.694	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.850	0.925	83.200	-3.973	-3.973	0.000	0.000	0.000	0.000
243	A	265	ILE	0	0.011	0.016	81.173	0.004	0.004	0.000	0.000	0.000	0.000
244	A	266	GLU	-1	-0.870	-0.938	84.949	3.679	3.679	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.022	-0.013	87.703	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	268	TYR	0	-0.001	0.007	81.482	0.008	0.008	0.000	0.000	0.000	0.000
247	A	269	PHE	0	0.060	0.024	82.871	0.007	0.007	0.000	0.000	0.000	0.000
248	A	270	GLN	0	-0.070	-0.028	87.010	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	271	PHE	0	0.007	-0.004	84.660	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	272	LEU	0	0.009	0.004	83.359	0.001	0.001	0.000	0.000	0.000	0.000
251	A	273	ASN	0	0.018	0.002	86.684	0.022	0.022	0.000	0.000	0.000	0.000
252	A	274	ASP	-1	-0.851	-0.918	89.928	3.502	3.502	0.000	0.000	0.000	0.000
253	A	275	TYR	0	-0.082	-0.056	83.864	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	276	LEU	0	-0.002	-0.005	84.578	0.002	0.002	0.000	0.000	0.000	0.000
255	A	277	ALA	0	-0.002	-0.006	88.541	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	278	GLU	-1	-0.893	-0.909	91.392	3.547	3.547	0.000	0.000	0.000	0.000
257	A	279	ASN	0	-0.076	-0.079	87.213	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	280	LEU	0	-0.001	0.019	85.724	0.039	0.039	0.000	0.000	0.000	0.000
259	A	281	TYR	0	0.039	0.000	87.370	0.015	0.015	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.797	0.918	88.934	-3.658	-3.658	0.000	0.000	0.000	0.000
261	A	283	CYS	0	-0.023	-0.005	82.788	0.026	0.026	0.000	0.000	0.000	0.000
262	A	284	ILE	0	0.011	0.005	85.170	0.022	0.022	0.000	0.000	0.000	0.000
263	A	285	ASN	0	-0.032	-0.022	86.468	0.014	0.014	0.000	0.000	0.000	0.000
264	A	286	ILE	0	-0.066	-0.020	84.636	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	287	PHE	0	0.029	-0.009	80.929	0.024	0.024	0.000	0.000	0.000	0.000
266	A	288	HIS	0	-0.061	-0.024	81.748	0.030	0.030	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.748	-0.869	79.906	4.048	4.048	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.798	-0.883	80.423	3.921	3.921	0.000	0.000	0.000	0.000
269	A	291	CYS	0	-0.073	-0.033	80.889	0.015	0.015	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.047	-0.033	76.632	0.102	0.102	0.000	0.000	0.000	0.000
271	A	293	GLY	0	0.053	0.029	76.229	0.066	0.066	0.000	0.000	0.000	0.000
272	A	294	LEU	0	-0.049	-0.003	76.640	0.019	0.019	0.000	0.000	0.000	0.000
273	A	295	THR	0	0.008	-0.026	79.404	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	296	LYS	1	0.860	0.927	82.250	-3.739	-3.739	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.017	-0.003	83.559	0.008	0.008	0.000	0.000	0.000	0.000
276	A	298	VAL	0	0.023	0.025	77.589	0.011	0.011	0.000	0.000	0.000	0.000
277	A	299	ILE	0	-0.016	0.006	80.107	0.036	0.036	0.000	0.000	0.000	0.000
278	A	300	HIS	0	-0.025	-0.012	81.854	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.747	-0.880	79.849	4.015	4.015	0.000	0.000	0.000	0.000
280	A	302	GLN	0	0.032	0.002	75.213	0.047	0.047	0.000	0.000	0.000	0.000
281	A	303	PHE	0	0.013	0.002	78.211	0.038	0.038	0.000	0.000	0.000	0.000
282	A	304	ILE	0	0.043	0.024	80.339	0.016	0.016	0.000	0.000	0.000	0.000
283	A	305	ASN	0	-0.003	0.012	74.078	0.020	0.020	0.000	0.000	0.000	0.000
284	A	306	TYR	0	0.011	0.006	71.360	0.072	0.072	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.016	-0.016	76.607	0.024	0.024	0.000	0.000	0.000	0.000
286	A	308	LEU	0	0.012	0.006	78.457	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	309	GLN	0	-0.030	0.004	71.536	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	310	PRO	0	0.032	0.009	75.056	0.029	0.029	0.000	0.000	0.000	0.000
289	A	311	ILE	0	-0.012	-0.006	76.340	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	312	ARG	1	0.766	0.859	74.105	-4.368	-4.368	0.000	0.000	0.000	0.000
291	A	313	ASP	-1	-0.824	-0.897	71.400	4.628	4.628	0.000	0.000	0.000	0.000
292	A	314	LYS	1	0.830	0.916	73.644	-4.190	-4.190	0.000	0.000	0.000	0.000
293	A	315	VAL	0	-0.001	-0.006	76.478	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	316	ARG	1	0.874	0.933	67.162	-4.765	-4.765	0.000	0.000	0.000	0.000
295	A	317	SER	0	-0.013	-0.010	71.952	0.056	0.056	0.000	0.000	0.000	0.000
296	A	318	THR	0	-0.079	-0.061	73.017	0.029	0.029	0.000	0.000	0.000	0.000
297	A	319	LEU	0	-0.023	-0.002	73.438	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	320	PHE	0	-0.011	-0.006	68.869	0.008	0.008	0.000	0.000	0.000	0.000
299	A	321	GLN	0	-0.096	-0.032	71.205	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	322	ASN	0	0.028	0.024	72.602	-0.082	-0.082	0.000	0.000	0.000	0.000
301	A	323	ASP	-1	-0.792	-0.879	74.538	4.230	4.230	0.000	0.000	0.000	0.000
302	A	324	LEU	0	0.012	-0.001	72.554	0.005	0.005	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.841	0.895	76.469	-4.152	-4.152	0.000	0.000	0.000	0.000
304	A	326	THR	0	-0.009	-0.012	78.770	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	327	LEU	0	0.011	0.010	73.636	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	328	ILE	0	0.009	0.017	77.667	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	329	VAL	0	0.001	0.019	80.006	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	330	LEU	0	0.009	0.001	78.325	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	331	ILE	0	0.041	0.027	75.246	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	332	SER	0	-0.054	-0.030	79.531	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	333	GLN	0	0.036	-0.004	83.155	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	334	ILE	0	-0.008	0.012	77.563	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	335	LEU	0	-0.022	-0.005	79.556	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	336	ALA	0	-0.002	0.002	82.729	-0.028	-0.028	0.000	0.000	0.000	0.000
315	A	337	THR	0	-0.038	-0.045	84.939	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	338	ASP	-1	-0.749	-0.867	80.402	4.077	4.077	0.000	0.000	0.000	0.000
317	A	339	LYS	1	0.803	0.890	84.030	-3.769	-3.769	0.000	0.000	0.000	0.000
318	A	340	ASN	0	-0.014	-0.007	86.561	-0.064	-0.064	0.000	0.000	0.000	0.000
319	A	341	LEU	0	0.021	0.014	83.354	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	342	LEU	0	-0.015	0.001	84.789	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	343	ASN	0	-0.024	-0.022	86.864	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	344	SER	0	-0.070	-0.034	89.804	-0.052	-0.052	0.000	0.000	0.000	0.000
323	A	345	PHE	0	-0.033	-0.033	87.600	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	346	HIS	0	-0.061	-0.016	88.284	0.034	0.034	0.000	0.000	0.000	0.000
325	A	347	TYR	0	-0.056	-0.041	78.567	0.019	0.019	0.000	0.000	0.000	0.000
326	A	348	HIS	0	-0.021	-0.029	81.870	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	349	GLY	0	-0.009	0.009	78.070	0.046	0.046	0.000	0.000	0.000	0.000
328	A	350	LEU	0	-0.010	-0.001	72.318	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	351	GLY	0	0.065	0.058	76.935	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	352	LEU	0	-0.005	-0.027	77.356	0.066	0.066	0.000	0.000	0.000	0.000
331	A	353	VAL	0	0.007	-0.004	75.527	0.068	0.068	0.000	0.000	0.000	0.000
332	A	354	SER	0	0.012	0.013	72.067	0.025	0.025	0.000	0.000	0.000	0.000
333	A	355	LEU	0	-0.023	0.004	71.463	0.081	0.081	0.000	0.000	0.000	0.000
334	A	356	ILE	0	-0.048	-0.026	71.696	0.058	0.058	0.000	0.000	0.000	0.000
335	A	357	SER	0	0.020	-0.020	66.291	0.014	0.014	0.000	0.000	0.000	0.000
336	A	358	ASP	-1	-0.788	-0.854	65.824	4.811	4.811	0.000	0.000	0.000	0.000
337	A	359	GLU	-1	-0.833	-0.903	63.423	5.036	5.036	0.000	0.000	0.000	0.000
338	A	360	VAL	0	-0.081	-0.051	66.565	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	361	TRP	0	0.041	0.016	70.222	-0.109	-0.109	0.000	0.000	0.000	0.000
340	A	362	GLU	-1	-0.771	-0.861	66.219	4.817	4.817	0.000	0.000	0.000	0.000
341	A	363	LYS	1	0.891	0.956	69.275	-4.645	-4.645	0.000	0.000	0.000	0.000
342	A	364	TRP	0	-0.051	-0.030	70.592	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	365	ILE	0	0.053	0.024	72.637	-0.051	-0.051	0.000	0.000	0.000	0.000
344	A	366	ASN	0	-0.026	-0.004	70.350	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	367	TYR	0	0.000	-0.021	72.635	-0.035	-0.035	0.000	0.000	0.000	0.000
346	A	368	GLU	-1	-0.819	-0.914	75.535	4.005	4.005	0.000	0.000	0.000	0.000
347	A	369	VAL	0	0.005	0.001	74.274	-0.061	-0.061	0.000	0.000	0.000	0.000
348	A	370	GLU	-1	-0.808	-0.867	74.659	4.242	4.242	0.000	0.000	0.000	0.000
349	A	371	MET	0	-0.072	-0.030	77.418	-0.088	-0.088	0.000	0.000	0.000	0.000
350	A	372	ALA	0	0.041	0.024	80.288	-0.067	-0.067	0.000	0.000	0.000	0.000
351	A	373	ASN	0	-0.022	-0.023	77.539	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	374	ARG	1	0.831	0.880	76.272	-4.239	-4.239	0.000	0.000	0.000	0.000
353	A	375	GLN	0	-0.011	-0.008	82.509	-0.077	-0.077	0.000	0.000	0.000	0.000
354	A	376	PHE	0	0.016	0.000	83.462	-0.064	-0.064	0.000	0.000	0.000	0.000
355	A	377	ILE	0	0.040	0.033	80.947	-0.050	-0.050	0.000	0.000	0.000	0.000
356	A	378	ASN	0	-0.053	-0.039	85.501	-0.081	-0.081	0.000	0.000	0.000	0.000
357	A	379	ILE	0	-0.079	-0.023	88.405	-0.061	-0.061	0.000	0.000	0.000	0.000
358	A	380	THR	0	-0.067	-0.048	87.310	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	381	LYS	1	0.875	0.948	87.507	-3.640	-3.640	0.000	0.000	0.000	0.000
360	A	382	ASN	0	-0.055	-0.027	88.848	0.026	0.026	0.000	0.000	0.000	0.000
361	A	383	PRO	0	0.024	0.016	92.426	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	384	GLU	-1	-0.874	-0.963	94.715	3.357	3.357	0.000	0.000	0.000	0.000
363	A	385	ASP	-1	-0.832	-0.891	91.962	3.490	3.490	0.000	0.000	0.000	0.000
364	A	386	PHE	0	0.035	0.026	93.220	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	387	PRO	0	-0.024	-0.005	95.095	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	388	LYS	1	0.944	0.954	97.670	-3.224	-3.224	0.000	0.000	0.000	0.000
367	A	389	SER	0	0.031	0.021	92.236	0.016	0.016	0.000	0.000	0.000	0.000
368	A	390	SER	0	0.039	0.017	93.031	0.015	0.015	0.000	0.000	0.000	0.000
369	A	391	GLN	0	0.009	0.000	94.070	0.018	0.018	0.000	0.000	0.000	0.000
370	A	392	ASN	0	-0.009	-0.009	93.279	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	393	PHE	0	0.094	0.057	85.852	0.014	0.014	0.000	0.000	0.000	0.000
372	A	394	VAL	0	0.009	0.006	90.176	0.029	0.029	0.000	0.000	0.000	0.000
373	A	395	LYS	1	0.817	0.897	92.183	-3.343	-3.343	0.000	0.000	0.000	0.000
374	A	396	LEU	0	-0.015	0.011	85.958	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	397	ILE	0	0.038	0.008	86.305	0.024	0.024	0.000	0.000	0.000	0.000
376	A	398	ASN	0	-0.037	-0.013	88.151	0.035	0.035	0.000	0.000	0.000	0.000
377	A	399	LYS	1	0.995	1.000	89.407	-3.502	-3.502	0.000	0.000	0.000	0.000
378	A	400	ILE	0	0.001	0.008	83.204	0.018	0.018	0.000	0.000	0.000	0.000
379	A	401	TYR	0	-0.071	-0.056	85.151	0.056	0.056	0.000	0.000	0.000	0.000
380	A	402	ASP	-1	-0.885	-0.967	86.862	3.586	3.586	0.000	0.000	0.000	0.000
381	A	403	TYR	0	-0.102	-0.062	81.346	0.005	0.005	0.000	0.000	0.000	0.000
382	A	404	LEU	0	-0.020	-0.018	80.422	0.041	0.041	0.000	0.000	0.000	0.000
383	A	405	GLU	-1	-0.880	-0.894	83.779	3.662	3.662	0.000	0.000	0.000	0.000
384	A	406	PRO	0	-0.002	-0.001	84.411	0.005	0.005	0.000	0.000	0.000	0.000
385	A	407	PHE	0	0.018	0.010	76.132	0.045	0.045	0.000	0.000	0.000	0.000
386	A	408	TYR	0	0.007	-0.015	80.037	-0.040	-0.040	0.000	0.000	0.000	0.000
387	A	409	ASP	-1	-0.838	-0.900	81.498	3.825	3.825	0.000	0.000	0.000	0.000
388	A	410	LEU	0	0.020	0.003	78.071	0.006	0.006	0.000	0.000	0.000	0.000
389	A	411	ASP	-1	-0.919	-0.943	79.373	4.149	4.149	0.000	0.000	0.000	0.000
390	A	412	PHE	0	-0.013	-0.015	72.750	0.040	0.040	0.000	0.000	0.000	0.000
391	A	413	ASP	-1	-0.836	-0.935	71.372	4.576	4.576	0.000	0.000	0.000	0.000
392	A	414	LEU	0	0.019	0.024	68.368	0.020	0.020	0.000	0.000	0.000	0.000
393	A	415	LEU	0	0.004	0.012	70.418	0.043	0.043	0.000	0.000	0.000	0.000
394	A	416	VAL	0	0.003	-0.015	72.975	-0.058	-0.058	0.000	0.000	0.000	0.000
395	A	417	ARG	1	0.841	0.906	66.219	-4.909	-4.909	0.000	0.000	0.000	0.000
396	A	418	TYR	0	-0.010	-0.047	67.725	-0.030	-0.030	0.000	0.000	0.000	0.000
397	A	419	LYS	1	0.826	0.922	73.348	-4.217	-4.217	0.000	0.000	0.000	0.000
398	A	420	LEU	0	0.028	0.021	72.610	-0.057	-0.057	0.000	0.000	0.000	0.000
399	A	421	MET	0	-0.044	-0.022	68.938	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	422	THR	0	0.039	0.020	73.660	-0.023	-0.023	0.000	0.000	0.000	0.000
401	A	423	CYS	0	-0.064	-0.018	77.033	-0.074	-0.074	0.000	0.000	0.000	0.000
402	A	424	SER	0	-0.009	-0.017	74.223	-0.058	-0.058	0.000	0.000	0.000	0.000
403	A	425	LEU	0	-0.010	-0.010	71.199	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	426	ILE	0	0.030	0.032	75.527	-0.020	-0.020	0.000	0.000	0.000	0.000
405	A	427	PHE	0	0.012	0.013	79.132	-0.045	-0.045	0.000	0.000	0.000	0.000
406	A	428	MET	0	0.000	0.021	78.578	-0.063	-0.063	0.000	0.000	0.000	0.000
407	A	429	ASN	0	0.047	0.050	76.955	-0.041	-0.041	0.000	0.000	0.000	0.000
408	A	430	LEU	0	0.016	0.014	79.043	-0.039	-0.039	0.000	0.000	0.000	0.000
409	A	431	THR	0	-0.038	-0.043	82.574	-0.061	-0.061	0.000	0.000	0.000	0.000
410	A	432	SER	0	-0.015	-0.013	79.957	-0.036	-0.036	0.000	0.000	0.000	0.000
411	A	433	SER	0	0.039	0.020	80.865	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	434	TYR	0	-0.006	-0.010	82.458	-0.058	-0.058	0.000	0.000	0.000	0.000
413	A	435	LEU	0	-0.037	-0.008	84.420	-0.052	-0.052	0.000	0.000	0.000	0.000
414	A	436	ASP	-1	-0.856	-0.927	82.257	3.894	3.894	0.000	0.000	0.000	0.000
415	A	437	TYR	0	0.006	0.005	84.539	-0.057	-0.057	0.000	0.000	0.000	0.000
416	A	438	ILE	0	-0.036	-0.023	86.878	-0.049	-0.049	0.000	0.000	0.000	0.000
417	A	439	LEU	0	-0.035	-0.024	85.411	-0.051	-0.051	0.000	0.000	0.000	0.000
418	A	440	THR	0	-0.031	-0.027	84.151	-0.043	-0.043	0.000	0.000	0.000	0.000
419	A	441	VAL	0	-0.043	0.011	87.336	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	442	ASP	-1	-0.796	-0.881	90.054	3.380	3.380	0.000	0.000	0.000	0.000
421	A	443	SER	0	-0.033	-0.032	93.290	0.003	0.003	0.000	0.000	0.000	0.000
422	A	444	LEU	0	-0.081	-0.030	96.202	-0.045	-0.045	0.000	0.000	0.000	0.000
423	A	445	ASN	0	0.019	0.003	97.522	0.045	0.045	0.000	0.000	0.000	0.000
424	A	446	GLU	-1	-0.895	-0.939	96.552	3.332	3.332	0.000	0.000	0.000	0.000
425	A	447	THR	0	-0.005	0.008	98.214	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	448	ARG	1	0.770	0.849	95.968	-3.359	-3.359	0.000	0.000	0.000	0.000
427	A	449	THR	0	-0.005	-0.008	102.668	-0.012	-0.012	0.000	0.000	0.000	0.000
428	A	450	LYS	1	0.881	0.902	102.279	-3.067	-3.067	0.000	0.000	0.000	0.000
429	A	451	GLU	-1	-0.768	-0.848	102.849	2.990	2.990	0.000	0.000	0.000	0.000
430	A	452	GLN	0	0.051	0.024	102.830	0.017	0.017	0.000	0.000	0.000	0.000
431	A	453	GLU	-1	-0.750	-0.849	97.614	3.352	3.352	0.000	0.000	0.000	0.000
432	A	454	LEU	0	-0.037	0.009	99.230	0.032	0.032	0.000	0.000	0.000	0.000
433	A	455	TYR	0	-0.046	-0.075	101.070	0.008	0.008	0.000	0.000	0.000	0.000
434	A	456	GLN	0	0.040	0.036	96.325	0.010	0.010	0.000	0.000	0.000	0.000
435	A	457	THR	0	-0.038	-0.036	95.835	0.041	0.041	0.000	0.000	0.000	0.000
436	A	458	MET	0	-0.051	-0.022	97.408	0.013	0.013	0.000	0.000	0.000	0.000
437	A	459	ALA	0	0.011	0.011	98.993	0.008	0.008	0.000	0.000	0.000	0.000
438	A	460	LYS	1	0.816	0.911	91.170	-3.529	-3.529	0.000	0.000	0.000	0.000
439	A	461	LEU	0	0.052	0.011	94.588	0.025	0.025	0.000	0.000	0.000	0.000
440	A	462	GLN	0	-0.006	0.005	95.926	0.043	0.043	0.000	0.000	0.000	0.000
441	A	463	HIS	1	0.808	0.900	94.195	-3.363	-3.363	0.000	0.000	0.000	0.000
442	A	464	VAL	0	0.040	0.027	90.380	0.021	0.021	0.000	0.000	0.000	0.000
443	A	465	ASN	0	-0.015	-0.035	92.727	0.043	0.043	0.000	0.000	0.000	0.000
444	A	466	PHE	0	-0.051	-0.020	95.115	0.006	0.006	0.000	0.000	0.000	0.000
445	A	467	VAL	0	0.019	0.006	89.340	0.002	0.002	0.000	0.000	0.000	0.000
446	A	468	TYR	0	-0.053	-0.055	90.050	0.010	0.010	0.000	0.000	0.000	0.000
447	A	469	ARG	1	0.802	0.862	91.668	-3.275	-3.275	0.000	0.000	0.000	0.000
448	A	470	LYS	1	0.907	0.968	90.547	-3.555	-3.555	0.000	0.000	0.000	0.000
449	A	471	ILE	0	0.019	0.018	86.284	0.017	0.017	0.000	0.000	0.000	0.000
450	A	472	LYS	1	0.875	0.931	88.629	-3.596	-3.596	0.000	0.000	0.000	0.000
451	A	473	SER	0	-0.053	0.001	90.505	0.005	0.005	0.000	0.000	0.000	0.000
452	A	474	LEU	0	-0.006	0.005	85.935	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	475	SER	0	-0.054	-0.038	86.475	0.024	0.024	0.000	0.000	0.000	0.000
454	A	476	SER	0	-0.046	-0.035	87.400	0.007	0.007	0.000	0.000	0.000	0.000
455	A	477	ASN	0	-0.010	-0.005	87.792	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	478	PHE	0	0.058	0.018	85.851	0.032	0.032	0.000	0.000	0.000	0.000
457	A	479	ILE	0	0.061	0.037	82.680	0.046	0.046	0.000	0.000	0.000	0.000
458	A	480	PHE	0	0.012	-0.013	82.202	0.064	0.064	0.000	0.000	0.000	0.000
459	A	481	ILE	0	-0.005	0.023	82.549	0.043	0.043	0.000	0.000	0.000	0.000
460	A	482	GLN	0	0.050	0.026	80.898	0.002	0.002	0.000	0.000	0.000	0.000
461	A	483	LEU	0	-0.009	-0.008	77.381	0.065	0.065	0.000	0.000	0.000	0.000
462	A	484	THR	0	-0.032	-0.035	77.825	0.062	0.062	0.000	0.000	0.000	0.000
463	A	485	ASP	-1	-0.874	-0.940	78.257	4.028	4.028	0.000	0.000	0.000	0.000
464	A	486	ILE	0	0.011	0.022	74.351	0.053	0.053	0.000	0.000	0.000	0.000
465	A	487	VAL	0	-0.006	0.017	73.200	0.074	0.074	0.000	0.000	0.000	0.000
466	A	488	ASN	0	-0.060	-0.026	73.657	0.084	0.084	0.000	0.000	0.000	0.000
467	A	489	SER	0	-0.022	-0.027	74.382	0.049	0.049	0.000	0.000	0.000	0.000
468	A	490	THR	0	-0.037	-0.032	69.278	0.068	0.068	0.000	0.000	0.000	0.000
469	A	491	GLU	-1	-0.785	-0.870	69.180	4.660	4.660	0.000	0.000	0.000	0.000
470	A	492	SER	0	-0.050	-0.015	70.290	0.004	0.004	0.000	0.000	0.000	0.000
471	A	493	LYS	1	0.765	0.882	70.102	-4.585	-4.585	0.000	0.000	0.000	0.000
472	A	494	LYS	1	0.937	0.950	74.908	-4.133	-4.133	0.000	0.000	0.000	0.000
473	A	495	TYR	0	-0.041	-0.022	73.185	-0.051	-0.051	0.000	0.000	0.000	0.000
474	A	496	ASN	0	-0.062	-0.045	79.885	-0.033	-0.033	0.000	0.000	0.000	0.000
475	A	497	SER	0	0.020	-0.005	82.209	-0.033	-0.033	0.000	0.000	0.000	0.000
476	A	498	LEU	0	0.042	0.025	77.078	0.025	0.025	0.000	0.000	0.000	0.000
477	A	499	PHE	0	-0.029	-0.026	79.690	0.032	0.032	0.000	0.000	0.000	0.000
478	A	500	GLN	0	0.061	0.048	81.294	0.013	0.013	0.000	0.000	0.000	0.000
479	A	501	ASN	0	0.006	-0.004	76.840	-0.058	-0.058	0.000	0.000	0.000	0.000
480	A	502	VAL	0	0.054	0.027	80.522	-0.026	-0.026	0.000	0.000	0.000	0.000
481	A	503	GLU	-1	-0.827	-0.916	82.830	3.724	3.724	0.000	0.000	0.000	0.000
482	A	504	ASN	0	-0.019	-0.016	83.254	-0.050	-0.050	0.000	0.000	0.000	0.000
483	A	505	ASP	-1	-0.845	-0.910	81.243	3.965	3.965	0.000	0.000	0.000	0.000
484	A	506	TYR	0	-0.025	-0.044	84.573	-0.062	-0.062	0.000	0.000	0.000	0.000
485	A	507	GLU	-1	-0.804	-0.869	88.057	3.599	3.599	0.000	0.000	0.000	0.000
486	A	508	LYS	1	0.867	0.927	81.408	-3.988	-3.988	0.000	0.000	0.000	0.000
487	A	509	ALA	0	0.069	0.054	87.547	-0.040	-0.040	0.000	0.000	0.000	0.000
488	A	510	MET	0	-0.072	-0.032	89.179	-0.064	-0.064	0.000	0.000	0.000	0.000
489	A	511	SER	0	-0.074	-0.049	91.112	-0.060	-0.060	0.000	0.000	0.000	0.000
490	A	512	THR	0	-0.041	-0.034	89.238	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	513	ASP	-1	-0.850	-0.909	87.857	3.642	3.642	0.000	0.000	0.000	0.000
492	A	514	MET	0	-0.004	-0.003	91.055	-0.048	-0.048	0.000	0.000	0.000	0.000
493	A	515	GLN	0	0.022	0.008	94.143	-0.058	-0.058	0.000	0.000	0.000	0.000
494	A	516	ASN	0	0.015	0.001	92.453	-0.070	-0.070	0.000	0.000	0.000	0.000
495	A	517	SER	0	0.007	0.016	94.193	-0.041	-0.041	0.000	0.000	0.000	0.000
496	A	518	ILE	0	0.025	0.007	96.098	-0.039	-0.039	0.000	0.000	0.000	0.000
497	A	519	VAL	0	0.009	0.014	99.166	-0.038	-0.038	0.000	0.000	0.000	0.000
498	A	520	HIS	0	-0.043	-0.034	95.177	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	521	ARG	1	0.859	0.920	95.343	-3.375	-3.375	0.000	0.000	0.000	0.000
500	A	522	ILE	0	0.026	0.018	101.102	-0.034	-0.034	0.000	0.000	0.000	0.000
501	A	523	GLN	0	-0.006	0.001	100.228	-0.049	-0.049	0.000	0.000	0.000	0.000
502	A	524	LYS	1	0.932	0.962	96.872	-3.339	-3.339	0.000	0.000	0.000	0.000
503	A	525	LEU	0	0.015	0.010	103.792	-0.024	-0.024	0.000	0.000	0.000	0.000
504	A	526	LEU	0	0.007	0.013	106.640	-0.033	-0.033	0.000	0.000	0.000	0.000
505	A	527	LYS	1	0.951	0.965	105.936	-3.016	-3.016	0.000	0.000	0.000	0.000
506	A	528	GLU	-1	-0.870	-0.898	107.279	3.014	3.014	0.000	0.000	0.000	0.000
507	A	529	THR	0	-0.049	-0.024	109.107	-0.034	-0.034	0.000	0.000	0.000	0.000
508	A	530	LEU	0	0.014	0.010	110.273	-0.029	-0.029	0.000	0.000	0.000	0.000
509	A	531	ARG	1	0.913	0.963	108.267	-2.961	-2.961	0.000	0.000	0.000	0.000
510	A	532	ASN	0	0.053	0.011	113.357	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	533	TYR	0	0.030	-0.006	115.483	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	534	PHE	0	-0.084	-0.046	111.416	-0.007	-0.007	0.000	0.000	0.000	0.000
513	A	535	LYS	1	0.883	0.946	115.560	-2.773	-2.773	0.000	0.000	0.000	0.000
514	A	536	ILE	0	-0.025	0.015	118.538	-0.019	-0.019	0.000	0.000	0.000	0.000
515	A	537	SER	0	0.048	0.020	120.877	0.009	0.009	0.000	0.000	0.000	0.000
516	A	538	THR	0	0.032	0.000	123.230	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	539	TRP	0	-0.006	0.015	119.808	-0.026	-0.026	0.000	0.000	0.000	0.000
518	A	540	SER	0	0.020	-0.009	124.681	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	541	THR	0	-0.048	-0.018	126.668	-0.010	-0.010	0.000	0.000	0.000	0.000
520	A	542	LEU	0	-0.001	0.024	126.634	-0.018	-0.018	0.000	0.000	0.000	0.000
521	A	543	GLU	-1	-0.850	-0.948	130.648	2.434	2.434	0.000	0.000	0.000	0.000
522	A	544	MET	0	-0.044	-0.019	128.834	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	545	SER	0	0.042	0.025	133.136	-0.006	-0.006	0.000	0.000	0.000	0.000
524	A	546	VAL	0	-0.083	-0.052	132.032	-0.013	-0.013	0.000	0.000	0.000	0.000
525	A	547	ASP	-1	-0.915	-0.950	134.764	2.369	2.369	0.000	0.000	0.000	0.000
526	A	548	GLU	-1	-0.912	-0.964	137.669	2.252	2.252	0.000	0.000	0.000	0.000
527	A	549	ASN	0	-0.073	-0.046	141.573	-0.020	-0.020	0.000	0.000	0.000	0.000
528	A	550	ILE	0	-0.018	0.015	139.520	0.000	0.000	0.000	0.000	0.000	0.000
529	A	551	GLY	0	0.029	0.014	138.276	0.012	0.012	0.000	0.000	0.000	0.000
530	A	552	PRO	0	-0.019	0.005	134.138	0.006	0.006	0.000	0.000	0.000	0.000
531	A	553	SER	0	-0.029	-0.024	132.691	0.016	0.016	0.000	0.000	0.000	0.000
532	A	554	SER	0	-0.002	-0.002	128.011	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	555	VAL	0	-0.013	-0.010	126.974	0.008	0.008	0.000	0.000	0.000	0.000
534	A	556	PRO	0	-0.037	-0.016	122.223	0.004	0.004	0.000	0.000	0.000	0.000
535	A	557	SER	0	-0.011	-0.034	121.940	-0.022	-0.022	0.000	0.000	0.000	0.000
536	A	558	ALA	0	0.050	0.023	122.460	0.022	0.022	0.000	0.000	0.000	0.000
537	A	559	GLU	-1	-0.910	-0.970	119.744	2.662	2.662	0.000	0.000	0.000	0.000
538	A	560	LEU	0	-0.043	-0.020	116.230	0.033	0.033	0.000	0.000	0.000	0.000
539	A	561	VAL	0	0.031	0.015	118.061	0.025	0.025	0.000	0.000	0.000	0.000
540	A	562	ASN	0	0.002	0.001	114.854	0.012	0.012	0.000	0.000	0.000	0.000
541	A	563	SER	0	-0.004	-0.022	113.738	0.013	0.013	0.000	0.000	0.000	0.000
542	A	564	ILE	0	0.006	0.006	114.145	0.025	0.025	0.000	0.000	0.000	0.000
543	A	565	ASN	0	0.018	0.009	116.035	0.008	0.008	0.000	0.000	0.000	0.000
544	A	566	VAL	0	-0.030	-0.010	110.622	0.015	0.015	0.000	0.000	0.000	0.000
545	A	567	LEU	0	0.019	0.004	109.615	0.027	0.027	0.000	0.000	0.000	0.000
546	A	568	ARG	1	0.958	0.971	111.419	-2.732	-2.732	0.000	0.000	0.000	0.000
547	A	569	ARG	1	0.869	0.931	111.264	-2.883	-2.883	0.000	0.000	0.000	0.000
548	A	570	LEU	0	-0.008	-0.013	106.832	0.022	0.022	0.000	0.000	0.000	0.000
549	A	571	ILE	0	0.019	0.012	107.767	0.032	0.032	0.000	0.000	0.000	0.000
550	A	572	ASN	0	-0.016	-0.010	109.176	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	573	LYS	1	0.930	0.972	105.921	-3.042	-3.042	0.000	0.000	0.000	0.000
552	A	574	LEU	0	-0.009	0.003	102.548	0.026	0.026	0.000	0.000	0.000	0.000
553	A	575	ASP	-1	-0.781	-0.882	105.216	3.045	3.045	0.000	0.000	0.000	0.000
554	A	576	SER	0	-0.086	-0.036	107.265	-0.005	-0.005	0.000	0.000	0.000	0.000
555	A	577	MET	0	-0.076	-0.034	102.335	0.027	0.027	0.000	0.000	0.000	0.000
556	A	578	ASP	-1	-0.761	-0.851	100.288	3.242	3.242	0.000	0.000	0.000	0.000
557	A	579	ILE	0	0.021	0.017	99.181	0.048	0.048	0.000	0.000	0.000	0.000
558	A	580	PRO	0	0.034	0.031	96.439	-0.033	-0.033	0.000	0.000	0.000	0.000
559	A	581	LEU	0	0.069	0.021	99.719	0.004	0.004	0.000	0.000	0.000	0.000
560	A	582	ALA	0	0.026	0.006	98.642	-0.017	-0.017	0.000	0.000	0.000	0.000
561	A	583	ILE	0	0.006	0.002	95.218	-0.005	-0.005	0.000	0.000	0.000	0.000
562	A	584	SER	0	0.018	0.021	99.529	-0.015	-0.015	0.000	0.000	0.000	0.000
563	A	585	LEU	0	0.017	0.001	103.124	-0.023	-0.023	0.000	0.000	0.000	0.000
564	A	586	LYS	1	0.943	0.981	94.818	-3.409	-3.409	0.000	0.000	0.000	0.000
565	A	587	VAL	0	-0.008	-0.004	100.203	-0.009	-0.009	0.000	0.000	0.000	0.000
566	A	588	LYS	1	0.806	0.882	102.237	-3.044	-3.044	0.000	0.000	0.000	0.000
567	A	589	ASN	0	-0.005	-0.002	102.632	-0.056	-0.056	0.000	0.000	0.000	0.000
568	A	590	GLU	-1	-0.810	-0.891	99.520	3.185	3.185	0.000	0.000	0.000	0.000
569	A	591	LEU	0	-0.009	-0.001	102.950	-0.011	-0.011	0.000	0.000	0.000	0.000
570	A	592	LEU	0	0.010	0.013	105.611	-0.029	-0.029	0.000	0.000	0.000	0.000
571	A	593	ASN	0	-0.047	-0.038	102.475	-0.053	-0.053	0.000	0.000	0.000	0.000
572	A	594	VAL	0	-0.030	-0.012	102.950	-0.012	-0.012	0.000	0.000	0.000	0.000
573	A	595	ILE	0	0.021	0.007	105.610	-0.018	-0.018	0.000	0.000	0.000	0.000
574	A	596	VAL	0	0.013	0.008	108.724	-0.023	-0.023	0.000	0.000	0.000	0.000
575	A	597	ASN	0	0.002	0.014	103.698	-0.031	-0.031	0.000	0.000	0.000	0.000
576	A	598	TYR	0	0.022	0.023	107.774	0.000	0.000	0.000	0.000	0.000	0.000
577	A	599	PHE	0	0.059	0.015	109.709	-0.011	-0.011	0.000	0.000	0.000	0.000
578	A	600	THR	0	-0.038	-0.036	110.212	-0.027	-0.027	0.000	0.000	0.000	0.000
579	A	601	GLU	-1	-0.854	-0.954	107.044	2.962	2.962	0.000	0.000	0.000	0.000
580	A	602	SER	0	-0.045	-0.025	109.145	0.011	0.011	0.000	0.000	0.000	0.000
581	A	603	ILE	0	0.008	0.019	111.493	-0.011	-0.011	0.000	0.000	0.000	0.000
582	A	604	LEU	0	0.028	0.022	115.090	-0.013	-0.013	0.000	0.000	0.000	0.000
583	A	605	LYS	1	0.832	0.924	107.963	-2.988	-2.988	0.000	0.000	0.000	0.000
584	A	606	LEU	0	-0.055	-0.016	111.150	0.000	0.000	0.000	0.000	0.000	0.000
585	A	607	ASN	0	-0.008	0.004	115.301	-0.027	-0.027	0.000	0.000	0.000	0.000
586	A	608	LYS	1	0.852	0.915	119.111	-2.624	-2.624	0.000	0.000	0.000	0.000
587	A	609	PHE	0	-0.012	-0.010	119.044	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	610	ASN	0	-0.002	-0.003	124.323	-0.012	-0.012	0.000	0.000	0.000	0.000
589	A	611	GLN	0	0.066	0.038	126.983	0.027	0.027	0.000	0.000	0.000	0.000
590	A	612	ASN	0	0.041	0.028	127.795	0.012	0.012	0.000	0.000	0.000	0.000
591	A	613	GLY	0	0.051	0.036	126.032	0.012	0.012	0.000	0.000	0.000	0.000
592	A	614	LEU	0	-0.039	-0.032	121.323	0.027	0.027	0.000	0.000	0.000	0.000
593	A	615	ASN	0	0.022	0.017	123.256	0.035	0.035	0.000	0.000	0.000	0.000
594	A	616	GLN	0	-0.024	-0.014	124.167	-0.005	-0.005	0.000	0.000	0.000	0.000
595	A	617	PHE	0	0.015	0.007	115.803	0.024	0.024	0.000	0.000	0.000	0.000
596	A	618	LEU	0	-0.022	-0.018	118.919	0.027	0.027	0.000	0.000	0.000	0.000
597	A	619	HIS	0	0.026	0.029	120.775	0.013	0.013	0.000	0.000	0.000	0.000
598	A	620	ASP	-1	-0.699	-0.809	119.486	2.679	2.679	0.000	0.000	0.000	0.000
599	A	621	PHE	0	-0.011	-0.009	112.654	0.023	0.023	0.000	0.000	0.000	0.000
600	A	622	LYS	1	0.928	0.997	116.564	-2.660	-2.660	0.000	0.000	0.000	0.000
601	A	623	SER	0	0.013	0.017	118.406	0.004	0.004	0.000	0.000	0.000	0.000
602	A	624	LEU	0	-0.019	0.000	112.853	0.006	0.006	0.000	0.000	0.000	0.000
603	A	625	SER	0	-0.037	-0.055	113.208	0.018	0.018	0.000	0.000	0.000	0.000
604	A	626	SER	0	-0.018	-0.023	113.602	0.020	0.020	0.000	0.000	0.000	0.000
605	A	627	ILE	0	-0.033	-0.002	113.478	0.006	0.006	0.000	0.000	0.000	0.000
606	A	628	LEU	0	-0.050	-0.025	108.748	0.019	0.019	0.000	0.000	0.000	0.000
607	A	629	SER	0	-0.010	-0.008	110.445	0.016	0.016	0.000	0.000	0.000	0.000
608	A	630	LEU	0	-0.024	-0.005	107.312	0.019	0.019	0.000	0.000	0.000	0.000
609	A	631	PRO	0	0.010	0.010	108.987	-0.026	-0.026	0.000	0.000	0.000	0.000
610	A	632	SER	0	0.037	0.003	112.122	-0.011	-0.011	0.000	0.000	0.000	0.000
611	A	633	HIS	0	-0.036	-0.022	114.261	-0.005	-0.005	0.000	0.000	0.000	0.000
612	A	634	ALA	0	0.043	0.049	109.689	0.011	0.011	0.000	0.000	0.000	0.000
613	A	635	THR	0	0.007	-0.008	110.163	0.000	0.000	0.000	0.000	0.000	0.000
614	A	636	ASN	0	0.005	-0.010	106.446	0.010	0.010	0.000	0.000	0.000	0.000
615	A	637	TYR	0	0.010	-0.021	106.102	-0.013	-0.013	0.000	0.000	0.000	0.000
616	A	638	LYS	1	0.896	0.952	105.418	-3.054	-3.054	0.000	0.000	0.000	0.000
617	A	639	CYS	0	0.032	0.012	108.558	-0.034	-0.034	0.000	0.000	0.000	0.000
618	A	640	MET	0	0.011	0.023	111.629	-0.040	-0.040	0.000	0.000	0.000	0.000
619	A	641	SER	0	0.011	-0.011	109.826	-0.018	-0.018	0.000	0.000	0.000	0.000
620	A	642	LEU	0	-0.040	-0.005	112.172	-0.016	-0.016	0.000	0.000	0.000	0.000
621	A	643	HIS	0	-0.009	-0.025	114.101	-0.050	-0.050	0.000	0.000	0.000	0.000
622	A	644	GLU	-1	-0.718	-0.842	113.983	2.812	2.812	0.000	0.000	0.000	0.000
623	A	645	LEU	0	-0.011	0.002	113.261	-0.017	-0.017	0.000	0.000	0.000	0.000
624	A	646	VAL	0	0.007	-0.016	116.520	-0.020	-0.020	0.000	0.000	0.000	0.000
625	A	647	LYS	1	0.846	0.925	119.525	-2.671	-2.671	0.000	0.000	0.000	0.000
626	A	648	ILE	0	0.025	0.008	116.818	-0.021	-0.021	0.000	0.000	0.000	0.000
627	A	649	LEU	0	-0.017	-0.019	118.368	-0.017	-0.017	0.000	0.000	0.000	0.000
628	A	650	LYS	1	0.838	0.906	121.824	-2.586	-2.586	0.000	0.000	0.000	0.000
629	A	651	LEU	0	0.042	0.023	122.349	-0.022	-0.022	0.000	0.000	0.000	0.000
630	A	652	LYS	1	0.781	0.895	125.978	-2.566	-2.566	0.000	0.000	0.000	0.000
631	A	653	TYR	0	-0.029	-0.043	127.368	-0.018	-0.018	0.000	0.000	0.000	0.000
632	A	654	ASP	-1	-0.729	-0.823	128.528	2.495	2.495	0.000	0.000	0.000	0.000
633	A	655	PRO	0	0.026	0.006	130.355	0.013	0.013	0.000	0.000	0.000	0.000
634	A	656	ASN	0	-0.053	-0.023	131.346	-0.019	-0.019	0.000	0.000	0.000	0.000
635	A	657	ASN	0	-0.013	-0.028	126.582	0.016	0.016	0.000	0.000	0.000	0.000
636	A	658	GLN	0	-0.024	-0.005	127.117	0.016	0.016	0.000	0.000	0.000	0.000
637	A	659	GLN	0	0.016	0.008	126.252	-0.010	-0.010	0.000	0.000	0.000	0.000
638	A	660	PHE	0	-0.031	-0.016	122.806	0.012	0.012	0.000	0.000	0.000	0.000
639	A	661	LEU	0	-0.042	-0.022	123.034	0.026	0.026	0.000	0.000	0.000	0.000
640	A	662	ASN	0	-0.007	-0.005	124.695	0.004	0.004	0.000	0.000	0.000	0.000
641	A	663	PRO	0	0.008	-0.012	121.695	0.025	0.025	0.000	0.000	0.000	0.000
642	A	664	GLU	-1	-0.834	-0.918	120.277	2.609	2.609	0.000	0.000	0.000	0.000
643	A	665	TYR	0	-0.027	0.001	119.174	0.022	0.022	0.000	0.000	0.000	0.000
644	A	666	ILE	0	-0.011	-0.018	116.408	0.026	0.026	0.000	0.000	0.000	0.000
645	A	667	LYS	1	0.938	0.967	115.552	-2.710	-2.710	0.000	0.000	0.000	0.000
646	A	668	THR	0	-0.024	-0.008	115.040	0.019	0.019	0.000	0.000	0.000	0.000
647	A	669	GLY	0	-0.017	0.003	113.290	0.021	0.021	0.000	0.000	0.000	0.000
648	A	670	ASN	0	0.025	0.023	113.683	0.026	0.026	0.000	0.000	0.000	0.000
649	A	671	PHE	0	0.017	0.002	113.584	-0.029	-0.029	0.000	0.000	0.000	0.000
650	A	672	THR	0	0.018	-0.002	115.699	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	673	SER	0	0.012	0.002	117.243	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	674	LEU	0	0.012	0.021	119.137	-0.015	-0.015	0.000	0.000	0.000	0.000
653	A	675	LYS	1	0.838	0.900	111.220	-2.885	-2.885	0.000	0.000	0.000	0.000
654	A	676	GLU	-1	-0.874	-0.932	117.518	2.741	2.741	0.000	0.000	0.000	0.000
655	A	677	ALA	0	-0.005	0.010	120.325	-0.012	-0.012	0.000	0.000	0.000	0.000
656	A	678	TYR	0	-0.091	-0.091	121.115	-0.007	-0.007	0.000	0.000	0.000	0.000
657	A	679	SER	0	-0.031	-0.004	119.433	0.002	0.002	0.000	0.000	0.000	0.000
658	A	680	ILE	0	-0.081	-0.022	114.488	0.017	0.017	0.000	0.000	0.000	0.000
659	A	681	LYS	1	0.941	0.954	112.745	-2.767	-2.767	0.000	0.000	0.000	0.000
660	A	682	TYR	0	-0.035	-0.020	108.940	0.026	0.026	0.000	0.000	0.000	0.000
661	A	683	LEU	0	-0.053	-0.016	109.374	0.039	0.039	0.000	0.000	0.000	0.000
662	A	684	LYS	1	0.973	0.983	102.864	-3.120	-3.120	0.000	0.000	0.000	0.000
663	A	685	ASP	-1	-0.744	-0.874	109.174	2.896	2.896	0.000	0.000	0.000	0.000
664	A	686	THR	0	0.004	0.007	106.900	-0.017	-0.017	0.000	0.000	0.000	0.000
665	A	687	LYS	1	0.946	0.967	107.408	-2.994	-2.994	0.000	0.000	0.000	0.000
666	A	688	ILE	0	-0.003	0.022	111.436	-0.024	-0.024	0.000	0.000	0.000	0.000
667	A	689	GLN	0	0.067	0.046	111.744	-0.043	-0.043	0.000	0.000	0.000	0.000
668	A	690	ASP	-1	-0.903	-0.954	110.470	2.891	2.891	0.000	0.000	0.000	0.000
669	A	691	ALA	0	-0.078	-0.038	114.060	-0.020	-0.020	0.000	0.000	0.000	0.000
670	A	692	LEU	0	0.034	0.014	116.796	-0.025	-0.025	0.000	0.000	0.000	0.000
671	A	693	TYR	0	-0.001	-0.023	114.147	-0.033	-0.033	0.000	0.000	0.000	0.000
672	A	694	ARG	1	0.840	0.920	115.067	-2.800	-2.800	0.000	0.000	0.000	0.000
673	A	695	ILE	0	0.025	0.015	119.184	-0.020	-0.020	0.000	0.000	0.000	0.000
674	A	696	ILE	0	0.016	0.019	121.753	-0.022	-0.022	0.000	0.000	0.000	0.000
675	A	697	TYR	0	-0.048	-0.026	117.182	-0.018	-0.018	0.000	0.000	0.000	0.000
676	A	698	GLY	0	0.011	0.010	122.047	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	699	ASN	0	0.000	0.007	118.371	-0.024	-0.024	0.000	0.000	0.000	0.000
678	A	700	ILE	0	0.004	0.026	120.810	0.004	0.004	0.000	0.000	0.000	0.000
679	A	701	LEU	0	0.047	0.037	124.475	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)