FMO DATABASE

FMODB ID: 66JJZ

Calculation Name: 3CVR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CVR

Chain ID: A

ChEMBL ID:

UniProt ID: Q83RJ4

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	485
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8677535.448824
FMO2-HF: Nuclear repulsion	8483367.339672
FMO2-HF: Total energy	-194168.109152
FMO2-MP2: Total energy	-194737.19614

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:25:THR)

Summations of interaction energy for fragment #1(A:25:THR)

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.
-13.707	-13.955	11.422	-4.722	-6.451	-0.023

Interaction energy analysis for fragmet #1(A:25:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.006

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	27	ALA	0	0.000	-0.006	1.593	0.845	-2.653	11.008	-3.750	-3.760	0.002
4	A	28	ASP	-1	-0.899	-0.946	2.802	-13.475	-10.451	0.415	-0.955	-2.483	-0.025
5	A	29	TYR	0	0.025	0.009	4.751	1.052	1.278	-0.001	-0.017	-0.208	0.000
6	A	30	PHE	0	-0.011	-0.011	6.137	0.930	0.930	0.000	0.000	0.000	0.000
7	A	31	SER	0	0.007	0.012	6.957	0.465	0.465	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.021	-0.011	8.831	0.364	0.364	0.000	0.000	0.000	0.000
9	A	33	TRP	0	0.032	-0.002	10.368	0.208	0.208	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.824	-0.908	11.148	-0.613	-0.613	0.000	0.000	0.000	0.000
11	A	35	LYS	1	0.836	0.915	11.742	1.251	1.251	0.000	0.000	0.000	0.000
12	A	36	TRP	0	0.021	0.012	14.891	0.086	0.086	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.877	-0.936	16.269	-0.388	-0.388	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.860	0.924	18.041	0.450	0.450	0.000	0.000	0.000	0.000
15	A	39	GLN	0	-0.058	-0.029	20.315	0.005	0.005	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.013	0.027	22.374	0.002	0.002	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.000	0.000	23.984	0.036	0.036	0.000	0.000	0.000	0.000
18	A	42	PRO	0	-0.011	-0.025	27.448	0.000	0.000	0.000	0.000	0.000	0.000
19	A	43	GLY	0	-0.035	-0.013	29.306	0.007	0.007	0.000	0.000	0.000	0.000
20	A	44	GLU	-1	-0.731	-0.811	24.111	-0.429	-0.429	0.000	0.000	0.000	0.000
21	A	45	ASN	0	0.015	0.017	23.612	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.883	0.916	19.691	0.523	0.523	0.000	0.000	0.000	0.000
23	A	47	ASN	0	-0.077	-0.030	18.928	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	48	GLU	-1	-0.873	-0.936	18.784	-0.333	-0.333	0.000	0.000	0.000	0.000
25	A	49	ALA	0	0.026	0.017	19.183	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	50	VAL	0	-0.024	-0.013	13.313	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	51	SER	0	-0.020	-0.008	14.466	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	52	LEU	0	0.044	0.032	15.881	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	53	LEU	0	-0.001	-0.002	13.237	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	54	LYS	1	0.823	0.895	10.196	0.640	0.640	0.000	0.000	0.000	0.000
31	A	55	GLU	-1	-0.960	-0.967	12.087	-0.299	-0.299	0.000	0.000	0.000	0.000
32	A	56	CYS	0	-0.028	0.006	14.261	0.024	0.024	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.018	-0.005	6.735	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	58	ILE	0	-0.072	-0.039	9.497	0.118	0.118	0.000	0.000	0.000	0.000
35	A	59	ASN	0	-0.069	-0.032	10.649	0.241	0.241	0.000	0.000	0.000	0.000
36	A	60	GLN	0	-0.115	-0.047	9.496	0.147	0.147	0.000	0.000	0.000	0.000
37	A	61	PHE	0	0.024	0.015	12.965	0.083	0.083	0.000	0.000	0.000	0.000
38	A	62	SER	0	0.038	0.011	15.538	-0.088	-0.088	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.876	-0.928	17.987	-0.285	-0.285	0.000	0.000	0.000	0.000
40	A	64	LEU	0	-0.004	-0.017	15.941	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	65	GLN	0	-0.032	-0.015	19.198	0.021	0.021	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.070	-0.041	18.246	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	67	ASN	0	0.020	-0.010	22.675	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	68	ARG	1	0.875	0.945	26.467	0.248	0.248	0.000	0.000	0.000	0.000
45	A	69	LEU	0	0.002	0.008	22.520	0.013	0.013	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.068	-0.039	26.312	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	71	LEU	0	-0.018	0.002	21.703	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.007	-0.036	25.212	0.009	0.009	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.046	-0.044	21.790	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.072	0.024	18.439	0.017	0.017	0.000	0.000	0.000	0.000
51	A	75	PRO	0	-0.051	-0.011	14.165	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	76	ASP	-1	-0.877	-0.952	14.009	-1.009	-1.009	0.000	0.000	0.000	0.000
53	A	77	ASN	0	-0.055	-0.018	9.912	0.001	0.001	0.000	0.000	0.000	0.000
54	A	78	LEU	0	0.073	0.031	11.980	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	79	PRO	0	-0.037	-0.030	10.174	-0.228	-0.228	0.000	0.000	0.000	0.000
56	A	80	PRO	0	0.007	0.009	7.709	0.182	0.182	0.000	0.000	0.000	0.000
57	A	81	GLN	0	-0.003	-0.013	10.895	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.086	-0.030	12.904	0.125	0.125	0.000	0.000	0.000	0.000
59	A	83	THR	0	0.016	-0.008	15.808	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	84	VAL	0	-0.005	0.006	19.170	0.030	0.030	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.031	-0.014	18.289	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.818	-0.886	21.143	-0.257	-0.257	0.000	0.000	0.000	0.000
63	A	87	ILE	0	-0.051	-0.031	21.249	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	88	THR	0	0.075	0.046	24.261	0.000	0.000	0.000	0.000	0.000	0.000
65	A	89	GLN	0	-0.024	-0.014	27.984	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	90	ASN	0	-0.065	-0.023	25.453	0.005	0.005	0.000	0.000	0.000	0.000
67	A	91	ALA	0	-0.068	-0.039	28.061	0.023	0.023	0.000	0.000	0.000	0.000
68	A	92	LEU	0	-0.006	0.014	23.317	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	93	ILE	0	0.041	0.011	26.857	0.023	0.023	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.039	-0.027	24.628	0.005	0.005	0.000	0.000	0.000	0.000
71	A	95	LEU	0	0.029	0.016	21.454	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	96	PRO	0	-0.011	0.009	16.660	0.024	0.024	0.000	0.000	0.000	0.000
73	A	97	GLU	-1	-0.960	-0.990	13.985	-1.064	-1.064	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.004	0.002	15.874	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	99	PRO	0	0.003	-0.001	14.038	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	100	ALA	0	0.034	0.001	14.655	0.099	0.099	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.035	-0.022	16.249	0.062	0.062	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.045	0.002	18.055	0.041	0.041	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.888	-0.954	19.685	-0.233	-0.233	0.000	0.000	0.000	0.000
80	A	104	TYR	0	0.000	0.002	22.728	0.036	0.036	0.000	0.000	0.000	0.000
81	A	105	LEU	0	0.011	-0.003	22.696	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	106	ASP	-1	-0.823	-0.896	24.696	-0.248	-0.248	0.000	0.000	0.000	0.000
83	A	107	ALA	0	-0.020	-0.037	25.498	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	108	CYS	0	0.005	0.035	27.130	0.004	0.004	0.000	0.000	0.000	0.000
85	A	109	ASP	-1	-0.870	-0.951	30.229	-0.230	-0.230	0.000	0.000	0.000	0.000
86	A	110	ASN	0	-0.069	-0.039	27.683	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	111	ARG	1	0.902	0.941	30.007	0.285	0.285	0.000	0.000	0.000	0.000
88	A	112	LEU	0	-0.022	0.004	25.995	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	113	SER	0	0.001	-0.004	29.654	0.020	0.020	0.000	0.000	0.000	0.000
90	A	114	THR	0	-0.066	-0.036	27.570	0.006	0.006	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.030	0.011	26.001	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	116	PRO	0	-0.026	0.004	21.403	0.016	0.016	0.000	0.000	0.000	0.000
93	A	117	GLU	-1	-0.947	-0.986	21.132	-0.439	-0.439	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.000	-0.001	22.021	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	119	PRO	0	0.026	0.023	19.448	0.024	0.024	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.001	-0.020	21.550	0.032	0.032	0.000	0.000	0.000	0.000
97	A	121	SER	0	-0.033	-0.027	21.123	0.023	0.023	0.000	0.000	0.000	0.000
98	A	122	LEU	0	-0.046	-0.008	23.335	0.014	0.014	0.000	0.000	0.000	0.000
99	A	123	LYS	1	0.948	0.986	25.030	0.218	0.218	0.000	0.000	0.000	0.000
100	A	124	HIS	0	-0.011	0.002	27.118	0.008	0.008	0.000	0.000	0.000	0.000
101	A	125	LEU	0	0.029	0.007	26.922	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.857	-0.933	28.583	-0.212	-0.212	0.000	0.000	0.000	0.000
103	A	127	VAL	0	-0.023	-0.024	28.545	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	128	ASP	-1	-0.782	-0.869	30.883	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	129	ASN	0	-0.074	-0.040	33.214	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.045	-0.029	30.517	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	131	GLN	0	-0.099	-0.046	33.156	0.013	0.013	0.000	0.000	0.000	0.000
108	A	132	LEU	0	0.014	0.012	30.058	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	133	THR	0	0.011	-0.002	34.224	0.011	0.011	0.000	0.000	0.000	0.000
110	A	134	MET	0	-0.027	-0.018	31.790	0.012	0.012	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.019	-0.002	31.742	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	136	PRO	0	-0.001	0.007	27.526	0.012	0.012	0.000	0.000	0.000	0.000
113	A	137	GLU	-1	-0.901	-0.963	28.888	-0.251	-0.251	0.000	0.000	0.000	0.000
114	A	138	LEU	0	-0.017	-0.009	28.778	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	139	PRO	0	-0.007	0.006	26.027	0.018	0.018	0.000	0.000	0.000	0.000
116	A	140	ALA	0	0.004	-0.022	28.658	0.010	0.010	0.000	0.000	0.000	0.000
117	A	141	LEU	0	-0.047	-0.027	26.228	0.016	0.016	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.005	0.015	28.458	0.000	0.000	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.895	-0.949	30.554	-0.155	-0.155	0.000	0.000	0.000	0.000
120	A	144	TYR	0	-0.022	-0.011	31.915	0.012	0.012	0.000	0.000	0.000	0.000
121	A	145	ILE	0	0.006	-0.001	31.719	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	146	ASN	0	0.007	0.015	32.883	0.011	0.011	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.043	0.003	33.237	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	148	ASP	-1	-0.785	-0.875	35.221	-0.161	-0.161	0.000	0.000	0.000	0.000
125	A	149	ASN	0	-0.097	-0.057	36.908	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	150	ASN	0	0.001	0.016	34.459	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	151	GLN	0	-0.069	-0.047	37.618	0.007	0.007	0.000	0.000	0.000	0.000
128	A	152	LEU	0	0.006	0.014	35.129	0.002	0.002	0.000	0.000	0.000	0.000
129	A	153	THR	0	-0.002	-0.010	39.165	0.008	0.008	0.000	0.000	0.000	0.000
130	A	154	MET	0	-0.052	-0.033	39.721	0.009	0.009	0.000	0.000	0.000	0.000
131	A	155	LEU	0	0.007	0.008	37.522	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	156	PRO	0	-0.009	0.004	33.492	0.010	0.010	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.958	-0.988	36.173	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	158	LEU	0	-0.008	-0.006	35.308	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	159	PRO	0	0.011	0.025	32.573	0.008	0.008	0.000	0.000	0.000	0.000
136	A	160	THR	0	-0.015	-0.043	34.675	0.009	0.009	0.000	0.000	0.000	0.000
137	A	161	SER	0	-0.023	-0.008	34.022	0.011	0.011	0.000	0.000	0.000	0.000
138	A	162	LEU	0	-0.026	0.014	34.312	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.884	-0.925	36.062	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.036	-0.020	36.848	0.008	0.008	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.015	0.008	36.554	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.109	-0.073	37.515	0.014	0.014	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.060	0.010	37.682	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.865	0.947	39.722	0.136	0.136	0.000	0.000	0.000	0.000
145	A	169	ASN	0	-0.075	-0.057	41.228	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	170	ASN	0	-0.012	0.009	38.820	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	171	GLN	0	-0.067	-0.049	42.381	0.004	0.004	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.017	0.027	40.707	0.002	0.002	0.000	0.000	0.000	0.000
149	A	173	THR	0	-0.003	-0.017	44.646	0.004	0.004	0.000	0.000	0.000	0.000
150	A	174	PHE	0	-0.045	-0.039	43.786	0.005	0.005	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.008	0.021	42.654	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.006	0.007	39.890	0.006	0.006	0.000	0.000	0.000	0.000
153	A	177	GLU	-1	-0.966	-0.994	42.779	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	178	LEU	0	-0.010	-0.006	41.842	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	179	PRO	0	0.042	0.029	38.688	0.006	0.006	0.000	0.000	0.000	0.000
156	A	180	GLU	-1	-0.957	-1.005	41.547	-0.086	-0.086	0.000	0.000	0.000	0.000
157	A	181	SER	0	-0.043	-0.022	38.757	0.004	0.004	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.067	-0.004	39.574	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	183	GLU	-1	-0.905	-0.967	41.355	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.096	-0.056	41.661	0.005	0.005	0.000	0.000	0.000	0.000
161	A	185	LEU	0	0.026	0.021	41.650	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.817	-0.886	42.030	-0.121	-0.121	0.000	0.000	0.000	0.000
163	A	187	VAL	0	0.073	0.021	42.529	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	188	SER	0	-0.087	-0.053	44.861	0.005	0.005	0.000	0.000	0.000	0.000
165	A	189	THR	0	-0.032	-0.012	45.558	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	190	ASN	0	0.001	0.007	43.403	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.086	-0.050	47.161	0.006	0.006	0.000	0.000	0.000	0.000
168	A	192	LEU	0	0.021	0.023	46.407	0.003	0.003	0.000	0.000	0.000	0.000
169	A	193	GLU	-1	-0.818	-0.928	50.235	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	194	SER	0	-0.046	-0.026	52.529	0.004	0.004	0.000	0.000	0.000	0.000
171	A	195	LEU	0	0.029	0.002	51.838	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	196	PRO	0	0.008	0.006	47.524	0.001	0.001	0.000	0.000	0.000	0.000
173	A	197	ALA	0	-0.020	-0.004	49.389	0.004	0.004	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.012	-0.011	48.481	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	199	PRO	0	0.012	0.024	45.219	0.005	0.005	0.000	0.000	0.000	0.000
176	A	208	THR	0	-0.037	-0.036	45.003	0.002	0.002	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.970	-0.980	47.714	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.036	0.031	45.999	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	211	PHE	0	-0.026	-0.014	46.224	0.004	0.004	0.000	0.000	0.000	0.000
180	A	212	PHE	0	0.045	0.024	46.286	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	213	ARG	1	0.899	0.939	45.092	0.113	0.113	0.000	0.000	0.000	0.000
182	A	214	CYS	0	0.034	0.017	47.340	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	215	ARG	1	0.885	0.959	49.474	0.098	0.098	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.868	-0.927	50.124	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.045	-0.008	48.474	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	218	ARG	1	0.858	0.915	51.747	0.106	0.106	0.000	0.000	0.000	0.000
187	A	219	ILE	0	0.048	0.038	51.867	0.002	0.002	0.000	0.000	0.000	0.000
188	A	220	THR	0	-0.012	-0.018	55.690	0.001	0.001	0.000	0.000	0.000	0.000
189	A	221	HIS	0	0.002	-0.003	58.442	0.003	0.003	0.000	0.000	0.000	0.000
190	A	222	ILE	0	0.002	0.016	57.112	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	223	PRO	0	0.033	0.011	56.617	0.002	0.002	0.000	0.000	0.000	0.000
192	A	224	GLU	-1	-0.778	-0.892	59.745	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	225	ASN	0	-0.027	-0.021	56.968	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	ILE	0	0.024	0.028	55.632	0.000	0.000	0.000	0.000	0.000	0.000
195	A	227	LEU	0	0.036	0.006	58.721	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	228	SER	0	-0.133	-0.061	60.630	0.002	0.002	0.000	0.000	0.000	0.000
197	A	229	LEU	0	-0.012	-0.007	54.082	0.000	0.000	0.000	0.000	0.000	0.000
198	A	230	ASP	-1	-0.865	-0.933	54.037	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	231	PRO	0	-0.018	-0.018	55.385	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	232	THR	0	-0.030	-0.002	51.507	0.000	0.000	0.000	0.000	0.000	0.000
201	A	233	CYS	0	-0.025	0.011	51.389	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	234	THR	0	-0.055	-0.031	50.756	0.004	0.004	0.000	0.000	0.000	0.000
203	A	235	ILE	0	0.049	0.023	50.982	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	236	ILE	0	-0.062	-0.031	49.622	0.003	0.003	0.000	0.000	0.000	0.000
205	A	237	LEU	0	0.046	-0.012	52.510	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-1.020	-1.000	54.721	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.965	-0.983	54.700	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	240	ASN	0	0.062	0.021	53.558	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	241	PRO	0	-0.027	0.011	56.590	0.003	0.003	0.000	0.000	0.000	0.000
210	A	242	LEU	0	-0.017	-0.007	58.492	0.002	0.002	0.000	0.000	0.000	0.000
211	A	243	SER	0	0.077	0.045	61.397	0.001	0.001	0.000	0.000	0.000	0.000
212	A	244	SER	0	-0.058	-0.047	65.169	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	ARG	1	0.885	0.947	67.322	0.051	0.051	0.000	0.000	0.000	0.000
214	A	246	ILE	0	0.016	0.027	62.835	0.001	0.001	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.871	0.920	61.809	0.067	0.067	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.966	-0.988	64.955	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	249	SER	0	-0.001	-0.007	67.365	0.002	0.002	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.019	0.007	60.690	0.001	0.001	0.000	0.000	0.000	0.000
219	A	251	SER	0	-0.023	-0.021	65.149	0.001	0.001	0.000	0.000	0.000	0.000
220	A	252	GLN	0	-0.012	0.011	66.575	0.002	0.002	0.000	0.000	0.000	0.000
221	A	253	GLN	0	-0.032	-0.030	66.360	0.002	0.002	0.000	0.000	0.000	0.000
222	A	254	THR	0	-0.017	-0.005	62.318	0.000	0.000	0.000	0.000	0.000	0.000
223	A	255	ALA	0	-0.020	0.000	65.374	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	GLN	0	-0.095	-0.056	68.143	0.002	0.002	0.000	0.000	0.000	0.000
225	A	257	PRO	0	-0.041	-0.005	68.431	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	258	ASP	-1	-0.878	-0.946	65.834	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	259	TYR	0	-0.056	-0.031	63.280	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	260	HIS	0	-0.096	-0.037	62.458	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	261	GLY	0	0.072	0.015	60.632	0.000	0.000	0.000	0.000	0.000	0.000
230	A	262	PRO	0	0.002	0.029	56.628	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	263	ARG	1	0.925	0.967	55.761	0.065	0.065	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.035	0.009	55.685	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	265	TYR	0	-0.024	-0.005	54.365	0.004	0.004	0.000	0.000	0.000	0.000
234	A	266	PHE	0	0.046	0.010	56.635	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	267	SER	0	0.046	0.016	59.030	0.001	0.001	0.000	0.000	0.000	0.000
236	A	268	MET	0	0.003	0.037	60.992	0.002	0.002	0.000	0.000	0.000	0.000
237	A	279	PRO	0	-0.023	-0.006	76.027	0.000	0.000	0.000	0.000	0.000	0.000
238	A	280	LEU	0	-0.037	-0.005	77.539	0.000	0.000	0.000	0.000	0.000	0.000
239	A	281	ALA	0	0.035	0.023	77.970	0.000	0.000	0.000	0.000	0.000	0.000
240	A	282	ASP	-1	-0.932	-0.963	72.766	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	283	ALA	0	0.019	0.017	72.574	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	284	VAL	0	-0.009	-0.016	73.093	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	285	THR	0	-0.008	-0.008	71.393	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	286	ALA	0	0.037	0.032	68.544	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	287	TRP	0	-0.055	-0.022	67.931	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	288	PHE	0	-0.019	0.022	69.138	0.000	0.000	0.000	0.000	0.000	0.000
247	A	289	PRO	0	-0.001	-0.019	66.073	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	GLU	-1	-0.793	-0.882	64.522	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	291	ASN	0	-0.064	-0.047	66.632	0.001	0.001	0.000	0.000	0.000	0.000
250	A	292	LYS	1	0.795	0.893	69.932	0.057	0.057	0.000	0.000	0.000	0.000
251	A	293	GLN	0	-0.019	-0.017	70.968	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	294	SER	0	-0.018	-0.026	73.458	0.000	0.000	0.000	0.000	0.000	0.000
253	A	295	ASP	-1	-0.849	-0.903	74.953	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.026	0.006	74.144	0.001	0.001	0.000	0.000	0.000	0.000
255	A	297	SER	0	0.012	-0.010	75.050	0.002	0.002	0.000	0.000	0.000	0.000
256	A	298	GLN	0	-0.015	-0.026	77.068	0.001	0.001	0.000	0.000	0.000	0.000
257	A	299	ILE	0	-0.073	-0.033	79.922	0.001	0.001	0.000	0.000	0.000	0.000
258	A	300	TRP	0	0.016	0.000	78.939	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	HIS	0	-0.085	-0.036	80.996	0.001	0.001	0.000	0.000	0.000	0.000
260	A	302	ALA	0	-0.039	-0.016	82.343	0.001	0.001	0.000	0.000	0.000	0.000
261	A	303	PHE	0	-0.071	-0.037	83.181	0.001	0.001	0.000	0.000	0.000	0.000
262	A	304	GLU	-1	-0.794	-0.890	81.152	-0.046	-0.046	0.000	0.000	0.000	0.000
263	A	305	HIS	0	-0.064	-0.038	84.924	0.000	0.000	0.000	0.000	0.000	0.000
264	A	306	GLU	-1	-0.871	-0.935	87.427	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	307	GLU	-1	-0.940	-0.987	88.106	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	308	HIS	0	0.019	-0.004	86.125	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	309	ALA	0	0.048	0.040	84.053	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	310	ASN	0	-0.007	-0.042	81.603	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	311	THR	0	0.015	0.005	80.821	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	312	PHE	0	0.000	0.007	79.165	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	313	SER	0	0.046	0.006	76.508	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	314	ALA	0	0.015	0.018	75.964	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	315	PHE	0	-0.004	0.000	75.579	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	316	LEU	0	-0.027	-0.010	73.809	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	317	ASP	-1	-0.810	-0.905	71.343	-0.058	-0.058	0.000	0.000	0.000	0.000
276	A	318	ARG	1	0.847	0.939	68.620	0.055	0.055	0.000	0.000	0.000	0.000
277	A	319	LEU	0	-0.051	-0.042	70.309	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	320	SER	0	0.019	-0.012	67.585	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	321	ASP	-1	-0.829	-0.924	65.864	-0.066	-0.066	0.000	0.000	0.000	0.000
280	A	322	THR	0	-0.061	-0.012	65.422	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	323	VAL	0	-0.063	-0.043	64.549	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.018	-0.006	63.285	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	325	ALA	0	0.038	0.035	58.153	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	326	ARG	1	0.702	0.835	58.472	0.071	0.071	0.000	0.000	0.000	0.000
285	A	327	ASN	0	0.018	-0.011	55.925	0.004	0.004	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.070	-0.026	57.399	0.002	0.002	0.000	0.000	0.000	0.000
287	A	329	SER	0	0.075	0.033	59.216	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	330	GLY	0	0.013	0.046	62.830	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	331	PHE	0	0.045	-0.029	65.086	0.001	0.001	0.000	0.000	0.000	0.000
290	A	332	ARG	1	0.853	0.917	64.503	0.072	0.072	0.000	0.000	0.000	0.000
291	A	333	GLU	-1	-0.862	-0.931	65.723	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	334	GLN	0	-0.050	-0.030	68.580	0.004	0.004	0.000	0.000	0.000	0.000
293	A	335	VAL	0	0.020	0.008	70.901	0.002	0.002	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.074	0.051	70.920	0.002	0.002	0.000	0.000	0.000	0.000
295	A	337	ALA	0	0.013	0.003	72.843	0.002	0.002	0.000	0.000	0.000	0.000
296	A	338	TRP	0	-0.036	-0.030	74.891	0.002	0.002	0.000	0.000	0.000	0.000
297	A	339	LEU	0	0.038	0.012	74.102	0.002	0.002	0.000	0.000	0.000	0.000
298	A	340	GLU	-1	-0.819	-0.893	76.358	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	341	LYS	1	0.875	0.941	78.141	0.051	0.051	0.000	0.000	0.000	0.000
300	A	342	LEU	0	0.005	0.001	80.221	0.001	0.001	0.000	0.000	0.000	0.000
301	A	343	SER	0	-0.068	-0.024	80.949	0.001	0.001	0.000	0.000	0.000	0.000
302	A	344	ALA	0	-0.022	-0.004	82.813	0.001	0.001	0.000	0.000	0.000	0.000
303	A	345	SER	0	-0.025	-0.009	85.056	0.001	0.001	0.000	0.000	0.000	0.000
304	A	346	ALA	0	0.031	0.008	87.043	0.000	0.000	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.923	-0.969	89.528	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	348	LEU	0	-0.020	-0.011	83.765	0.000	0.000	0.000	0.000	0.000	0.000
307	A	349	ARG	1	0.891	0.972	84.327	0.041	0.041	0.000	0.000	0.000	0.000
308	A	350	GLN	0	0.010	0.000	85.984	0.000	0.000	0.000	0.000	0.000	0.000
309	A	351	GLN	0	-0.003	-0.005	88.113	0.000	0.000	0.000	0.000	0.000	0.000
310	A	352	SER	0	-0.020	-0.023	82.741	0.000	0.000	0.000	0.000	0.000	0.000
311	A	353	PHE	0	-0.007	-0.008	82.883	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	354	ALA	0	0.020	0.013	85.173	0.000	0.000	0.000	0.000	0.000	0.000
313	A	355	VAL	0	-0.017	0.009	82.609	0.000	0.000	0.000	0.000	0.000	0.000
314	A	356	ALA	0	-0.039	-0.025	81.358	0.000	0.000	0.000	0.000	0.000	0.000
315	A	357	ALA	0	-0.025	-0.013	82.630	0.000	0.000	0.000	0.000	0.000	0.000
316	A	358	ASP	-1	-0.919	-0.951	85.387	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	359	ALA	0	-0.090	-0.044	81.615	0.000	0.000	0.000	0.000	0.000	0.000
318	A	360	THR	0	-0.007	-0.019	81.213	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	361	GLU	-1	-0.940	-0.960	82.138	-0.038	-0.038	0.000	0.000	0.000	0.000
320	A	362	SER	0	-0.065	-0.047	81.090	0.000	0.000	0.000	0.000	0.000	0.000
321	A	363	CYS	0	-0.055	-0.015	79.166	0.000	0.000	0.000	0.000	0.000	0.000
322	A	364	GLU	-1	-0.786	-0.874	75.947	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	365	ASP	-1	-0.938	-0.968	73.353	-0.049	-0.049	0.000	0.000	0.000	0.000
324	A	366	ARG	1	0.773	0.862	73.733	0.045	0.045	0.000	0.000	0.000	0.000
325	A	367	VAL	0	0.065	0.026	71.673	0.001	0.001	0.000	0.000	0.000	0.000
326	A	368	ALA	0	-0.006	0.010	72.162	0.000	0.000	0.000	0.000	0.000	0.000
327	A	369	LEU	0	0.047	0.028	73.915	0.000	0.000	0.000	0.000	0.000	0.000
328	A	370	THR	0	0.026	0.009	77.580	0.001	0.001	0.000	0.000	0.000	0.000
329	A	371	TRP	0	0.022	0.008	73.463	0.001	0.001	0.000	0.000	0.000	0.000
330	A	372	ASN	0	0.000	-0.013	75.347	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	373	ASN	0	-0.029	-0.017	77.942	0.001	0.001	0.000	0.000	0.000	0.000
332	A	374	LEU	0	0.009	0.028	78.191	0.001	0.001	0.000	0.000	0.000	0.000
333	A	375	ARG	1	0.975	0.983	75.641	0.051	0.051	0.000	0.000	0.000	0.000
334	A	376	LYS	1	0.916	0.980	79.861	0.039	0.039	0.000	0.000	0.000	0.000
335	A	377	THR	0	0.022	-0.015	83.095	0.001	0.001	0.000	0.000	0.000	0.000
336	A	378	LEU	0	-0.036	-0.002	79.527	0.001	0.001	0.000	0.000	0.000	0.000
337	A	379	LEU	0	0.004	-0.011	80.641	0.001	0.001	0.000	0.000	0.000	0.000
338	A	380	VAL	0	-0.052	-0.031	84.375	0.001	0.001	0.000	0.000	0.000	0.000
339	A	381	HIS	0	0.054	0.029	86.468	0.001	0.001	0.000	0.000	0.000	0.000
340	A	382	GLN	0	0.031	0.010	81.331	0.000	0.000	0.000	0.000	0.000	0.000
341	A	383	ALA	0	-0.018	-0.005	87.064	0.001	0.001	0.000	0.000	0.000	0.000
342	A	384	SER	0	-0.076	-0.037	89.301	0.001	0.001	0.000	0.000	0.000	0.000
343	A	385	GLU	-1	-0.926	-0.965	89.884	-0.037	-0.037	0.000	0.000	0.000	0.000
344	A	386	GLY	0	-0.091	-0.067	90.976	0.000	0.000	0.000	0.000	0.000	0.000
345	A	387	LEU	0	-0.032	-0.003	83.599	0.000	0.000	0.000	0.000	0.000	0.000
346	A	388	PHE	0	-0.018	-0.022	83.963	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	389	ASP	-1	-0.846	-0.909	89.086	-0.033	-0.033	0.000	0.000	0.000	0.000
348	A	390	ASN	0	-0.081	-0.025	91.442	0.000	0.000	0.000	0.000	0.000	0.000
349	A	391	ASP	-1	-0.813	-0.940	85.799	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	392	THR	0	0.010	0.002	87.734	0.000	0.000	0.000	0.000	0.000	0.000
351	A	393	GLY	0	0.021	0.016	86.968	0.000	0.000	0.000	0.000	0.000	0.000
352	A	394	ALA	0	0.023	0.017	83.329	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	395	LEU	0	-0.024	-0.008	83.213	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	396	LEU	0	0.030	0.014	84.965	0.000	0.000	0.000	0.000	0.000	0.000
355	A	397	SER	0	-0.003	-0.018	80.373	0.000	0.000	0.000	0.000	0.000	0.000
356	A	398	LEU	0	0.005	0.005	79.084	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	399	GLY	0	0.027	0.017	80.514	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	400	ARG	1	0.927	0.964	80.063	0.041	0.041	0.000	0.000	0.000	0.000
359	A	401	GLU	-1	-0.774	-0.861	74.652	-0.053	-0.053	0.000	0.000	0.000	0.000
360	A	402	MET	0	-0.022	-0.017	76.966	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	403	PHE	0	0.038	0.029	78.836	0.000	0.000	0.000	0.000	0.000	0.000
362	A	404	ARG	1	0.811	0.873	74.636	0.048	0.048	0.000	0.000	0.000	0.000
363	A	405	LEU	0	-0.005	-0.009	72.124	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	406	GLU	-1	-0.875	-0.927	75.313	-0.043	-0.043	0.000	0.000	0.000	0.000
365	A	407	ILE	0	-0.002	0.009	75.850	0.000	0.000	0.000	0.000	0.000	0.000
366	A	408	LEU	0	-0.028	-0.024	70.617	0.000	0.000	0.000	0.000	0.000	0.000
367	A	409	GLU	-1	-0.724	-0.847	72.779	-0.050	-0.050	0.000	0.000	0.000	0.000
368	A	410	ASP	-1	-0.883	-0.938	74.567	-0.043	-0.043	0.000	0.000	0.000	0.000
369	A	411	ILE	0	-0.031	-0.019	71.012	0.000	0.000	0.000	0.000	0.000	0.000
370	A	412	ALA	0	-0.038	-0.020	70.441	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	413	ARG	1	0.871	0.927	71.352	0.045	0.045	0.000	0.000	0.000	0.000
372	A	414	ASP	-1	-0.969	-0.992	73.893	-0.044	-0.044	0.000	0.000	0.000	0.000
373	A	415	LYS	1	0.860	0.933	65.262	0.058	0.058	0.000	0.000	0.000	0.000
374	A	416	VAL	0	0.012	-0.002	68.014	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	417	ARG	1	0.908	0.972	70.414	0.043	0.043	0.000	0.000	0.000	0.000
376	A	418	THR	0	-0.030	-0.020	70.787	0.001	0.001	0.000	0.000	0.000	0.000
377	A	419	LEU	0	-0.105	-0.030	66.121	0.000	0.000	0.000	0.000	0.000	0.000
378	A	420	HIS	0	0.017	0.010	67.617	0.000	0.000	0.000	0.000	0.000	0.000
379	A	421	PHE	0	-0.037	-0.029	62.680	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	422	VAL	0	0.038	0.003	62.815	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	423	ASP	-1	-0.778	-0.874	65.061	-0.059	-0.059	0.000	0.000	0.000	0.000
382	A	424	GLH	0	0.026	-0.018	66.918	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	425	ILE	0	-0.003	-0.007	66.306	0.000	0.000	0.000	0.000	0.000	0.000
384	A	426	GLU	-1	-0.766	-0.858	61.376	-0.075	-0.075	0.000	0.000	0.000	0.000
385	A	427	VAL	0	0.025	0.020	64.242	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	428	TYR	0	-0.052	-0.029	66.102	0.000	0.000	0.000	0.000	0.000	0.000
387	A	429	LEU	0	-0.020	-0.017	64.691	0.001	0.001	0.000	0.000	0.000	0.000
388	A	430	ALA	0	0.079	0.054	62.568	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	431	PHE	0	-0.035	-0.033	63.672	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	432	GLN	0	0.027	0.011	66.489	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	433	THR	0	-0.059	-0.059	60.931	0.001	0.001	0.000	0.000	0.000	0.000
392	A	434	MET	0	-0.047	-0.003	58.789	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	435	LEU	0	-0.046	-0.024	63.255	0.001	0.001	0.000	0.000	0.000	0.000
394	A	436	ALA	0	-0.001	0.009	66.479	0.002	0.002	0.000	0.000	0.000	0.000
395	A	437	GLU	-1	-0.962	-0.969	63.637	-0.067	-0.067	0.000	0.000	0.000	0.000
396	A	438	LYS	1	0.958	0.975	63.442	0.067	0.067	0.000	0.000	0.000	0.000
397	A	439	LEU	0	-0.044	-0.022	68.649	0.002	0.002	0.000	0.000	0.000	0.000
398	A	440	GLN	0	-0.052	-0.024	70.643	0.002	0.002	0.000	0.000	0.000	0.000
399	A	441	LEU	0	0.000	0.013	69.955	0.001	0.001	0.000	0.000	0.000	0.000
400	A	442	SER	0	-0.068	-0.041	70.582	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	443	THR	0	-0.118	-0.069	71.095	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	444	ALA	0	-0.028	-0.006	69.218	0.000	0.000	0.000	0.000	0.000	0.000
403	A	445	VAL	0	-0.030	-0.015	65.617	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	446	LYS	1	0.937	0.966	63.186	0.068	0.068	0.000	0.000	0.000	0.000
405	A	447	GLU	-1	-0.811	-0.888	60.788	-0.077	-0.077	0.000	0.000	0.000	0.000
406	A	448	MET	0	-0.002	0.008	55.694	0.000	0.000	0.000	0.000	0.000	0.000
407	A	449	ARG	1	0.914	0.965	53.611	0.094	0.094	0.000	0.000	0.000	0.000
408	A	450	PHE	0	-0.018	-0.023	56.008	0.003	0.003	0.000	0.000	0.000	0.000
409	A	451	TYR	0	0.028	0.027	55.460	0.002	0.002	0.000	0.000	0.000	0.000
410	A	452	GLY	0	-0.044	-0.007	55.784	0.002	0.002	0.000	0.000	0.000	0.000
411	A	453	VAL	0	-0.029	-0.021	56.714	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	454	SER	0	0.037	0.014	57.692	0.000	0.000	0.000	0.000	0.000	0.000
413	A	455	GLY	0	-0.009	-0.008	59.282	0.002	0.002	0.000	0.000	0.000	0.000
414	A	456	VAL	0	-0.046	-0.004	61.320	0.003	0.003	0.000	0.000	0.000	0.000
415	A	457	THR	0	-0.010	-0.025	60.437	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	458	ALA	0	0.048	0.001	59.704	0.001	0.001	0.000	0.000	0.000	0.000
417	A	459	ASN	0	-0.006	-0.011	61.662	0.002	0.002	0.000	0.000	0.000	0.000
418	A	460	ASP	-1	-0.795	-0.861	64.730	-0.056	-0.056	0.000	0.000	0.000	0.000
419	A	461	LEU	0	0.041	0.024	61.677	0.002	0.002	0.000	0.000	0.000	0.000
420	A	462	ARG	1	0.903	0.952	65.685	0.055	0.055	0.000	0.000	0.000	0.000
421	A	463	THR	0	-0.030	-0.032	67.366	0.002	0.002	0.000	0.000	0.000	0.000
422	A	464	ALA	0	0.030	0.018	69.187	0.002	0.002	0.000	0.000	0.000	0.000
423	A	465	GLU	-1	-0.807	-0.906	68.814	-0.054	-0.054	0.000	0.000	0.000	0.000
424	A	466	ALA	0	-0.046	-0.033	71.140	0.001	0.001	0.000	0.000	0.000	0.000
425	A	467	MET	0	-0.004	0.001	73.486	0.002	0.002	0.000	0.000	0.000	0.000
426	A	468	VAL	0	0.002	-0.007	73.123	0.001	0.001	0.000	0.000	0.000	0.000
427	A	469	ARG	1	0.843	0.926	71.563	0.051	0.051	0.000	0.000	0.000	0.000
428	A	470	SER	0	-0.020	-0.003	77.266	0.001	0.001	0.000	0.000	0.000	0.000
429	A	471	ARG	1	0.899	0.944	79.203	0.043	0.043	0.000	0.000	0.000	0.000
430	A	472	GLU	-1	-0.821	-0.898	78.577	-0.044	-0.044	0.000	0.000	0.000	0.000
431	A	473	GLU	-1	-1.031	-1.031	81.334	-0.037	-0.037	0.000	0.000	0.000	0.000
432	A	474	ASN	0	-0.029	-0.003	83.244	0.002	0.002	0.000	0.000	0.000	0.000
433	A	475	GLU	-1	-0.844	-0.914	83.980	-0.038	-0.038	0.000	0.000	0.000	0.000
434	A	476	PHE	0	-0.031	0.006	83.661	0.000	0.000	0.000	0.000	0.000	0.000
435	A	477	THR	0	0.027	-0.001	85.542	0.000	0.000	0.000	0.000	0.000	0.000
436	A	478	ASP	-1	-0.812	-0.889	89.069	-0.032	-0.032	0.000	0.000	0.000	0.000
437	A	479	TRP	0	-0.061	-0.012	83.188	0.001	0.001	0.000	0.000	0.000	0.000
438	A	480	PHE	0	-0.021	-0.023	86.574	0.000	0.000	0.000	0.000	0.000	0.000
439	A	481	SER	0	-0.051	-0.031	88.470	0.000	0.000	0.000	0.000	0.000	0.000
440	A	482	LEU	0	0.005	-0.003	90.587	0.001	0.001	0.000	0.000	0.000	0.000
441	A	483	TRP	0	-0.021	0.020	83.081	0.000	0.000	0.000	0.000	0.000	0.000
442	A	484	GLY	0	-0.015	-0.026	88.473	0.000	0.000	0.000	0.000	0.000	0.000
443	A	485	PRO	0	0.040	0.007	85.556	0.001	0.001	0.000	0.000	0.000	0.000
444	A	486	TRP	0	0.032	0.015	88.819	0.000	0.000	0.000	0.000	0.000	0.000
445	A	487	HIS	1	0.855	0.912	90.805	0.034	0.034	0.000	0.000	0.000	0.000
446	A	488	ALA	0	-0.025	0.000	91.311	0.001	0.001	0.000	0.000	0.000	0.000
447	A	489	VAL	0	0.049	0.026	90.692	0.000	0.000	0.000	0.000	0.000	0.000
448	A	490	LEU	0	-0.019	-0.003	93.622	0.001	0.001	0.000	0.000	0.000	0.000
449	A	491	LYS	1	0.916	0.967	95.069	0.033	0.033	0.000	0.000	0.000	0.000
450	A	492	ARG	1	0.902	0.981	94.340	0.035	0.035	0.000	0.000	0.000	0.000
451	A	493	THR	0	-0.095	-0.059	95.414	0.000	0.000	0.000	0.000	0.000	0.000
452	A	494	GLU	-1	-0.856	-0.932	98.276	-0.029	-0.029	0.000	0.000	0.000	0.000
453	A	495	ALA	0	0.004	-0.012	100.470	0.000	0.000	0.000	0.000	0.000	0.000
454	A	496	ASP	-1	-0.947	-0.967	102.542	-0.026	-0.026	0.000	0.000	0.000	0.000
455	A	497	ARG	1	0.904	0.938	101.559	0.028	0.028	0.000	0.000	0.000	0.000
456	A	498	TRP	0	-0.003	0.004	97.011	0.000	0.000	0.000	0.000	0.000	0.000
457	A	499	ALA	0	0.017	-0.002	102.327	0.000	0.000	0.000	0.000	0.000	0.000
458	A	500	LEU	0	0.036	0.029	105.498	0.000	0.000	0.000	0.000	0.000	0.000
459	A	501	ALA	0	0.005	-0.012	102.496	0.000	0.000	0.000	0.000	0.000	0.000
460	A	502	GLU	-1	-0.890	-0.943	101.148	-0.029	-0.029	0.000	0.000	0.000	0.000
461	A	503	GLU	-1	-0.957	-0.967	104.606	-0.024	-0.024	0.000	0.000	0.000	0.000
462	A	504	GLN	0	-0.089	-0.041	105.318	0.000	0.000	0.000	0.000	0.000	0.000
463	A	505	LYS	1	0.819	0.912	101.786	0.028	0.028	0.000	0.000	0.000	0.000
464	A	506	TYR	0	-0.055	-0.017	106.049	0.000	0.000	0.000	0.000	0.000	0.000
465	A	541	MET	0	0.001	-0.016	98.456	0.000	0.000	0.000	0.000	0.000	0.000
466	A	542	ARG	1	0.874	0.919	94.267	0.031	0.031	0.000	0.000	0.000	0.000
467	A	543	GLU	-1	-0.840	-0.906	96.440	-0.029	-0.029	0.000	0.000	0.000	0.000
468	A	544	THR	0	0.029	0.003	97.925	0.000	0.000	0.000	0.000	0.000	0.000
469	A	545	GLU	-1	-0.818	-0.900	96.950	-0.030	-0.030	0.000	0.000	0.000	0.000
470	A	546	GLN	0	0.012	0.014	91.667	0.000	0.000	0.000	0.000	0.000	0.000
471	A	547	GLN	0	-0.046	-0.040	96.283	0.000	0.000	0.000	0.000	0.000	0.000
472	A	548	ILE	0	0.004	0.006	99.114	0.000	0.000	0.000	0.000	0.000	0.000
473	A	549	TYR	0	-0.019	-0.019	95.874	0.000	0.000	0.000	0.000	0.000	0.000
474	A	550	ARG	1	0.827	0.908	92.599	0.031	0.031	0.000	0.000	0.000	0.000
475	A	551	GLN	0	0.000	0.007	96.339	0.000	0.000	0.000	0.000	0.000	0.000
476	A	552	LEU	0	-0.023	-0.012	98.559	0.000	0.000	0.000	0.000	0.000	0.000
477	A	553	THR	0	0.012	-0.001	92.559	0.000	0.000	0.000	0.000	0.000	0.000
478	A	554	ASP	-1	-0.844	-0.921	94.666	-0.032	-0.032	0.000	0.000	0.000	0.000
479	A	555	GLU	-1	-0.922	-0.924	96.597	-0.027	-0.027	0.000	0.000	0.000	0.000
480	A	556	VAL	0	-0.022	-0.032	96.267	0.000	0.000	0.000	0.000	0.000	0.000
481	A	557	LEU	0	-0.064	-0.040	90.782	0.000	0.000	0.000	0.000	0.000	0.000
482	A	558	ALA	0	0.007	0.014	94.521	0.000	0.000	0.000	0.000	0.000	0.000
483	A	559	LEU	0	-0.058	-0.019	97.156	0.000	0.000	0.000	0.000	0.000	0.000
484	A	560	ARG	1	0.814	0.908	92.688	0.033	0.033	0.000	0.000	0.000	0.000
485	A	561	LEU	0	-0.014	0.006	91.730	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)