FMO DATABASE

FMODB ID: R5338

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	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	485
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8702534.667312
FMO2-HF: Nuclear repulsion	8508362.674767
FMO2-HF: Total energy	-194171.992545
FMO2-MP2: Total energy	-194741.023659

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.
-33.783	-30.834	15.573	-8.955	-9.567	-0.1

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 : -0.056 / q_NPA : -0.036

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	-0.004	0.000	2.367	-2.098	0.295	1.036	-1.266	-2.163	-0.001
4	A	28	ASP	-1	-0.852	-0.924	1.919	-37.409	-37.215	14.537	-7.637	-7.094	-0.099
5	A	29	TYR	0	0.030	0.019	4.290	1.880	2.242	0.000	-0.052	-0.310	0.000
6	A	30	PHE	0	0.002	-0.004	6.257	0.770	0.770	0.000	0.000	0.000	0.000
7	A	31	SER	0	0.019	0.011	6.843	0.701	0.701	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.016	0.008	8.436	0.437	0.437	0.000	0.000	0.000	0.000
9	A	33	TRP	0	0.034	-0.005	9.908	0.183	0.183	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.779	-0.880	11.348	-0.899	-0.899	0.000	0.000	0.000	0.000
11	A	35	LYS	1	0.799	0.882	10.652	1.938	1.938	0.000	0.000	0.000	0.000
12	A	36	TRP	0	0.048	0.023	14.614	0.086	0.086	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.755	-0.853	16.204	-0.395	-0.395	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.724	0.848	17.582	0.606	0.606	0.000	0.000	0.000	0.000
15	A	39	GLN	0	-0.038	-0.019	20.029	0.026	0.026	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.005	0.022	22.139	0.019	0.019	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.009	0.003	23.699	0.019	0.019	0.000	0.000	0.000	0.000
18	A	42	PRO	0	-0.032	-0.041	27.284	0.001	0.001	0.000	0.000	0.000	0.000
19	A	43	GLY	0	-0.005	0.012	29.559	0.010	0.010	0.000	0.000	0.000	0.000
20	A	44	GLU	-1	-0.739	-0.815	23.662	-0.323	-0.323	0.000	0.000	0.000	0.000
21	A	45	ASN	0	0.022	0.015	23.738	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.847	0.892	19.409	0.436	0.436	0.000	0.000	0.000	0.000
23	A	47	ASN	0	-0.100	-0.054	18.856	0.003	0.003	0.000	0.000	0.000	0.000
24	A	48	GLU	-1	-0.829	-0.914	18.780	-0.229	-0.229	0.000	0.000	0.000	0.000
25	A	49	ALA	0	0.019	0.013	19.164	0.006	0.006	0.000	0.000	0.000	0.000
26	A	50	VAL	0	-0.044	-0.029	13.491	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	51	SER	0	-0.033	-0.024	14.734	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	52	LEU	0	0.049	0.030	15.688	0.007	0.007	0.000	0.000	0.000	0.000
29	A	53	LEU	0	-0.004	0.000	12.927	0.041	0.041	0.000	0.000	0.000	0.000
30	A	54	LYS	1	0.775	0.869	10.294	0.946	0.946	0.000	0.000	0.000	0.000
31	A	55	GLU	-1	-0.939	-0.966	11.624	0.022	0.022	0.000	0.000	0.000	0.000
32	A	56	CYS	0	-0.019	0.010	13.966	0.101	0.101	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.016	0.002	6.300	0.012	0.012	0.000	0.000	0.000	0.000
34	A	58	ILE	0	-0.076	-0.039	9.384	0.214	0.214	0.000	0.000	0.000	0.000
35	A	59	ASN	0	-0.092	-0.051	10.577	0.176	0.176	0.000	0.000	0.000	0.000
36	A	60	GLN	0	-0.113	-0.059	9.494	0.178	0.178	0.000	0.000	0.000	0.000
37	A	61	PHE	0	0.002	0.010	12.763	0.019	0.019	0.000	0.000	0.000	0.000
38	A	62	SER	0	0.049	0.002	15.730	0.016	0.016	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.846	-0.893	18.220	0.094	0.094	0.000	0.000	0.000	0.000
40	A	64	LEU	0	-0.012	-0.014	15.770	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	65	GLN	0	-0.044	-0.027	19.223	0.002	0.002	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.026	-0.023	18.101	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	67	ASN	0	0.009	-0.008	22.447	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	68	ARG	1	0.878	0.945	26.271	0.082	0.082	0.000	0.000	0.000	0.000
45	A	69	LEU	0	-0.027	0.003	22.482	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.071	-0.048	26.184	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	71	LEU	0	-0.035	-0.009	21.218	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.008	-0.029	24.817	0.012	0.012	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.033	-0.016	20.952	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.074	0.021	18.001	0.015	0.015	0.000	0.000	0.000	0.000
51	A	75	PRO	0	-0.042	-0.005	13.387	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	76	ASP	-1	-0.890	-0.957	13.110	-0.711	-0.711	0.000	0.000	0.000	0.000
53	A	77	ASN	0	-0.059	-0.033	9.011	0.023	0.023	0.000	0.000	0.000	0.000
54	A	78	LEU	0	0.070	0.043	11.627	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	79	PRO	0	-0.011	-0.020	10.549	0.032	0.032	0.000	0.000	0.000	0.000
56	A	80	PRO	0	-0.003	0.009	8.415	0.016	0.016	0.000	0.000	0.000	0.000
57	A	81	GLN	0	-0.020	-0.027	11.355	0.079	0.079	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.066	-0.019	13.571	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.012	-0.032	16.647	0.002	0.002	0.000	0.000	0.000	0.000
60	A	84	VAL	0	-0.002	-0.001	20.186	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.028	-0.014	18.787	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.835	-0.877	21.668	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	87	ILE	0	-0.011	-0.025	21.381	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	88	THR	0	-0.005	-0.003	24.392	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	89	GLN	0	-0.042	-0.030	28.165	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	90	ASN	0	-0.103	-0.059	25.262	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	91	ALA	0	-0.060	-0.036	27.425	0.013	0.013	0.000	0.000	0.000	0.000
68	A	92	LEU	0	0.014	0.023	22.906	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	93	ILE	0	0.015	0.000	26.357	0.018	0.018	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.023	-0.010	24.086	0.009	0.009	0.000	0.000	0.000	0.000
71	A	95	LEU	0	0.033	0.011	21.143	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	96	PRO	0	-0.035	-0.006	16.026	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	97	GLU	-1	-0.945	-0.982	13.838	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	98	LEU	0	0.007	0.007	16.065	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	99	PRO	0	-0.022	-0.010	14.154	0.028	0.028	0.000	0.000	0.000	0.000
76	A	100	ALA	0	0.045	0.014	15.440	0.003	0.003	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.092	-0.056	17.282	0.049	0.049	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.016	0.019	18.821	0.006	0.006	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.785	-0.851	20.348	0.126	0.126	0.000	0.000	0.000	0.000
80	A	104	TYR	0	0.001	0.006	23.510	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	105	LEU	0	0.014	-0.005	22.841	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	106	ASP	-1	-0.809	-0.850	25.194	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.026	-0.021	25.741	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	108	CYS	0	-0.006	0.010	27.424	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	109	ASP	-1	-0.812	-0.899	30.384	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	110	ASN	0	-0.070	-0.039	27.312	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	111	ARG	1	0.897	0.944	29.584	0.171	0.171	0.000	0.000	0.000	0.000
88	A	112	LEU	0	-0.003	0.013	25.717	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	113	SER	0	0.015	0.007	29.527	0.011	0.011	0.000	0.000	0.000	0.000
90	A	114	THR	0	-0.070	-0.037	27.708	0.003	0.003	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.032	0.008	25.779	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	116	PRO	0	-0.032	-0.001	21.228	0.000	0.000	0.000	0.000	0.000	0.000
93	A	117	GLU	-1	-0.939	-0.979	21.549	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.022	0.012	22.239	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	119	PRO	0	0.006	0.012	20.123	0.012	0.012	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.011	-0.021	22.327	0.004	0.004	0.000	0.000	0.000	0.000
97	A	121	SER	0	-0.045	-0.035	21.776	0.006	0.006	0.000	0.000	0.000	0.000
98	A	122	LEU	0	-0.059	-0.017	23.780	0.000	0.000	0.000	0.000	0.000	0.000
99	A	123	LYS	1	0.806	0.900	25.689	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	124	HIS	0	-0.001	-0.003	27.789	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	125	LEU	0	0.019	0.010	26.621	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.825	-0.909	29.020	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	127	VAL	0	-0.020	-0.018	29.309	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	128	ASP	-1	-0.757	-0.863	31.153	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	129	ASN	0	-0.075	-0.060	33.477	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.055	-0.022	30.507	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	131	GLN	0	-0.073	-0.045	32.918	0.003	0.003	0.000	0.000	0.000	0.000
108	A	132	LEU	0	0.009	0.015	29.930	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	133	THR	0	-0.015	-0.017	33.977	0.007	0.007	0.000	0.000	0.000	0.000
110	A	134	MET	0	-0.039	-0.023	31.995	0.005	0.005	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.032	0.009	31.829	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	136	PRO	0	-0.013	-0.001	27.510	0.001	0.001	0.000	0.000	0.000	0.000
113	A	137	GLU	-1	-0.903	-0.970	29.032	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	138	LEU	0	-0.001	0.005	29.011	0.000	0.000	0.000	0.000	0.000	0.000
115	A	139	PRO	0	-0.019	-0.001	26.378	0.007	0.007	0.000	0.000	0.000	0.000
116	A	140	ALA	0	-0.011	-0.033	29.077	0.001	0.001	0.000	0.000	0.000	0.000
117	A	141	LEU	0	-0.033	-0.009	26.812	0.004	0.004	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.008	0.009	28.719	0.001	0.001	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.816	-0.899	31.269	0.062	0.062	0.000	0.000	0.000	0.000
120	A	144	TYR	0	-0.089	-0.069	32.354	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	145	ILE	0	0.011	-0.003	32.216	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	146	ASN	0	-0.027	-0.001	33.254	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.047	0.008	33.352	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	148	ASP	-1	-0.761	-0.853	35.301	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	149	ASN	0	-0.103	-0.052	37.099	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	150	ASN	0	-0.002	0.002	34.192	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	151	GLN	0	-0.028	-0.018	37.412	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	152	LEU	0	0.012	0.027	35.186	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	THR	0	-0.014	-0.015	39.176	0.004	0.004	0.000	0.000	0.000	0.000
130	A	154	MET	0	-0.047	-0.022	39.844	0.003	0.003	0.000	0.000	0.000	0.000
131	A	155	LEU	0	0.026	0.008	37.275	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	156	PRO	0	-0.026	-0.008	33.736	0.003	0.003	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.952	-0.976	36.323	0.004	0.004	0.000	0.000	0.000	0.000
134	A	158	LEU	0	0.018	0.009	35.732	0.000	0.000	0.000	0.000	0.000	0.000
135	A	159	PRO	0	0.005	0.024	32.875	0.003	0.003	0.000	0.000	0.000	0.000
136	A	160	THR	0	-0.011	-0.036	35.414	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	SER	0	-0.067	-0.040	34.602	0.006	0.006	0.000	0.000	0.000	0.000
138	A	162	LEU	0	0.001	0.031	34.844	0.002	0.002	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.916	-0.938	36.792	0.037	0.037	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.051	-0.034	37.376	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.011	0.010	37.056	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.071	-0.054	37.939	0.002	0.002	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.049	0.010	37.944	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.835	0.917	40.031	0.027	0.027	0.000	0.000	0.000	0.000
145	A	169	ASN	0	-0.085	-0.063	41.449	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	170	ASN	0	-0.011	0.007	38.738	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	171	GLN	0	-0.050	-0.040	42.432	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.033	0.036	40.743	0.000	0.000	0.000	0.000	0.000	0.000
149	A	173	THR	0	0.000	-0.015	44.676	0.002	0.002	0.000	0.000	0.000	0.000
150	A	174	PHE	0	-0.065	-0.041	43.660	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.024	0.010	43.295	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.019	0.001	40.060	0.001	0.001	0.000	0.000	0.000	0.000
153	A	177	GLU	-1	-0.957	-0.984	43.118	0.006	0.006	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.001	0.000	42.292	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	179	PRO	0	0.023	0.020	39.111	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	GLU	-1	-0.929	-0.993	42.120	0.023	0.023	0.000	0.000	0.000	0.000
157	A	181	SER	0	-0.063	-0.036	39.526	0.002	0.002	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.059	-0.010	40.140	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	GLU	-1	-0.775	-0.878	42.165	0.024	0.024	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.081	-0.043	41.949	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	185	LEU	0	0.049	0.032	41.995	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.794	-0.870	42.722	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	187	VAL	0	0.088	0.034	42.766	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	188	SER	0	-0.034	-0.037	45.078	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	189	THR	0	-0.071	-0.061	45.909	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	190	ASN	0	-0.023	-0.001	43.473	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.069	-0.053	47.304	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	LEU	0	0.037	0.034	46.608	0.001	0.001	0.000	0.000	0.000	0.000
169	A	193	GLU	-1	-0.749	-0.873	50.324	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	194	SER	0	-0.041	-0.015	53.108	0.001	0.001	0.000	0.000	0.000	0.000
171	A	195	LEU	0	0.019	0.000	52.483	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	PRO	0	-0.002	-0.004	48.183	0.001	0.001	0.000	0.000	0.000	0.000
173	A	197	ALA	0	-0.020	0.001	50.037	0.001	0.001	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.008	-0.008	49.218	0.000	0.000	0.000	0.000	0.000	0.000
175	A	199	PRO	0	0.005	0.018	46.168	0.000	0.000	0.000	0.000	0.000	0.000
176	A	208	THR	0	-0.079	-0.055	45.772	0.003	0.003	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-1.023	-1.017	47.493	0.013	0.013	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.011	0.006	46.558	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	PHE	0	-0.034	-0.020	46.971	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	212	PHE	0	0.034	0.019	46.857	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	213	ARG	1	0.872	0.917	45.633	0.011	0.011	0.000	0.000	0.000	0.000
182	A	214	CYS	0	0.041	0.021	47.662	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	215	ARG	1	0.774	0.866	50.157	0.022	0.022	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.809	-0.863	49.713	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.069	-0.020	48.384	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	218	ARG	1	0.841	0.910	51.049	0.032	0.032	0.000	0.000	0.000	0.000
187	A	219	ILE	0	0.034	0.016	52.137	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.002	-0.027	55.934	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	HIS	0	-0.060	-0.023	58.369	0.002	0.002	0.000	0.000	0.000	0.000
190	A	222	ILE	0	0.003	0.002	57.344	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	PRO	0	0.043	0.011	57.099	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	GLU	-1	-0.749	-0.878	60.298	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	225	ASN	0	-0.024	-0.015	58.165	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	ILE	0	0.032	0.035	56.203	0.001	0.001	0.000	0.000	0.000	0.000
195	A	227	LEU	0	0.012	-0.003	59.310	0.001	0.001	0.000	0.000	0.000	0.000
196	A	228	SER	0	-0.114	-0.071	61.026	0.001	0.001	0.000	0.000	0.000	0.000
197	A	229	LEU	0	-0.010	-0.002	54.993	0.001	0.001	0.000	0.000	0.000	0.000
198	A	230	ASP	-1	-0.808	-0.882	54.719	0.013	0.013	0.000	0.000	0.000	0.000
199	A	231	PRO	0	-0.027	-0.036	56.386	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	232	THR	0	-0.088	-0.045	52.038	0.000	0.000	0.000	0.000	0.000	0.000
201	A	233	CYS	0	0.011	0.031	51.922	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	234	THR	0	-0.044	-0.026	50.920	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	235	ILE	0	0.024	0.007	51.592	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	236	ILE	0	-0.064	-0.023	50.294	0.000	0.000	0.000	0.000	0.000	0.000
205	A	237	LEU	0	0.053	0.003	52.879	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-0.945	-0.953	54.511	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.885	-0.931	54.727	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	240	ASN	0	-0.017	-0.016	53.564	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	241	PRO	0	-0.042	-0.005	56.897	0.001	0.001	0.000	0.000	0.000	0.000
210	A	242	LEU	0	0.013	0.017	58.603	0.001	0.001	0.000	0.000	0.000	0.000
211	A	243	SER	0	0.019	-0.004	61.699	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	SER	0	-0.038	-0.055	65.431	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	ARG	1	0.874	0.920	67.972	0.011	0.011	0.000	0.000	0.000	0.000
214	A	246	ILE	0	-0.018	0.017	63.104	0.001	0.001	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.841	0.902	62.116	0.016	0.016	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.944	-0.972	65.493	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	249	SER	0	-0.013	-0.014	68.266	0.001	0.001	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.020	0.011	60.970	0.001	0.001	0.000	0.000	0.000	0.000
219	A	251	SER	0	-0.019	-0.010	65.645	0.001	0.001	0.000	0.000	0.000	0.000
220	A	252	GLN	0	-0.005	0.001	67.061	0.002	0.002	0.000	0.000	0.000	0.000
221	A	253	GLN	0	-0.046	-0.036	67.491	0.002	0.002	0.000	0.000	0.000	0.000
222	A	254	THR	0	-0.017	-0.016	62.962	0.001	0.001	0.000	0.000	0.000	0.000
223	A	255	ALA	0	-0.027	-0.006	66.089	0.001	0.001	0.000	0.000	0.000	0.000
224	A	256	GLN	0	-0.082	-0.047	68.879	0.001	0.001	0.000	0.000	0.000	0.000
225	A	257	PRO	0	-0.068	-0.032	69.164	0.000	0.000	0.000	0.000	0.000	0.000
226	A	258	ASP	-1	-0.956	-0.979	66.726	0.007	0.007	0.000	0.000	0.000	0.000
227	A	259	TYR	0	0.001	-0.009	63.541	0.000	0.000	0.000	0.000	0.000	0.000
228	A	260	HIS	0	-0.084	-0.050	62.925	0.000	0.000	0.000	0.000	0.000	0.000
229	A	261	GLY	0	0.072	0.051	61.132	0.001	0.001	0.000	0.000	0.000	0.000
230	A	262	PRO	0	-0.016	0.023	57.668	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	ARG	1	0.942	0.971	56.518	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.026	0.004	56.258	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	265	TYR	0	-0.022	0.004	54.860	0.000	0.000	0.000	0.000	0.000	0.000
234	A	266	PHE	0	0.054	-0.007	56.830	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	267	SER	0	0.059	0.026	59.023	0.000	0.000	0.000	0.000	0.000	0.000
236	A	268	MET	0	-0.008	0.045	60.985	0.000	0.000	0.000	0.000	0.000	0.000
237	A	279	PRO	0	-0.013	-0.018	76.245	0.000	0.000	0.000	0.000	0.000	0.000
238	A	280	LEU	0	-0.051	-0.007	77.229	0.000	0.000	0.000	0.000	0.000	0.000
239	A	281	ALA	0	0.013	0.004	77.711	0.000	0.000	0.000	0.000	0.000	0.000
240	A	282	ASP	-1	-0.925	-0.966	72.572	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	283	ALA	0	0.034	0.027	72.617	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	284	VAL	0	-0.027	-0.018	73.212	0.000	0.000	0.000	0.000	0.000	0.000
243	A	285	THR	0	0.018	-0.018	71.172	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	286	ALA	0	0.022	0.024	68.702	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	287	TRP	0	-0.055	-0.021	67.917	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	288	PHE	0	-0.032	0.005	68.981	0.000	0.000	0.000	0.000	0.000	0.000
247	A	289	PRO	0	0.010	-0.007	65.503	0.000	0.000	0.000	0.000	0.000	0.000
248	A	290	GLU	-1	-0.803	-0.887	63.946	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	291	ASN	0	-0.069	-0.049	66.338	0.000	0.000	0.000	0.000	0.000	0.000
250	A	292	LYS	1	0.768	0.872	69.518	0.027	0.027	0.000	0.000	0.000	0.000
251	A	293	GLN	0	0.006	0.004	70.395	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	294	SER	0	-0.034	-0.026	72.742	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	295	ASP	-1	-0.840	-0.922	74.627	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.038	0.022	73.489	0.001	0.001	0.000	0.000	0.000	0.000
255	A	297	SER	0	0.042	0.036	74.721	0.001	0.001	0.000	0.000	0.000	0.000
256	A	298	GLN	0	-0.024	-0.033	76.692	0.001	0.001	0.000	0.000	0.000	0.000
257	A	299	ILE	0	-0.077	-0.031	79.011	0.001	0.001	0.000	0.000	0.000	0.000
258	A	300	TRP	0	0.036	0.000	78.731	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	HIS	0	-0.082	-0.024	80.429	0.001	0.001	0.000	0.000	0.000	0.000
260	A	302	ALA	0	-0.054	-0.023	82.076	0.001	0.001	0.000	0.000	0.000	0.000
261	A	303	PHE	0	-0.028	-0.024	82.753	0.001	0.001	0.000	0.000	0.000	0.000
262	A	304	GLU	-1	-0.809	-0.899	81.019	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	305	HIS	0	-0.067	-0.040	84.650	0.000	0.000	0.000	0.000	0.000	0.000
264	A	306	GLU	-1	-0.860	-0.913	86.952	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	307	GLU	-1	-0.896	-0.952	87.867	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	308	HIS	0	0.004	-0.019	85.997	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	309	ALA	0	0.032	0.032	83.720	0.000	0.000	0.000	0.000	0.000	0.000
268	A	310	ASN	0	-0.010	-0.027	81.763	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	311	THR	0	0.010	0.012	80.694	0.000	0.000	0.000	0.000	0.000	0.000
270	A	312	PHE	0	0.007	0.005	79.017	0.000	0.000	0.000	0.000	0.000	0.000
271	A	313	SER	0	-0.015	-0.008	76.251	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	314	ALA	0	0.029	0.019	75.980	0.000	0.000	0.000	0.000	0.000	0.000
273	A	315	PHE	0	-0.015	-0.009	75.527	0.000	0.000	0.000	0.000	0.000	0.000
274	A	316	LEU	0	-0.019	-0.007	73.831	0.000	0.000	0.000	0.000	0.000	0.000
275	A	317	ASP	-1	-0.823	-0.919	71.529	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	318	ARG	1	0.738	0.840	69.032	0.014	0.014	0.000	0.000	0.000	0.000
277	A	319	LEU	0	-0.036	-0.018	69.861	0.000	0.000	0.000	0.000	0.000	0.000
278	A	320	SER	0	0.024	-0.004	67.434	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	321	ASP	-1	-0.781	-0.860	66.250	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	322	THR	0	-0.037	-0.025	65.986	0.000	0.000	0.000	0.000	0.000	0.000
281	A	323	VAL	0	-0.060	-0.031	64.632	0.000	0.000	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.016	-0.023	63.101	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	325	ALA	0	-0.008	0.016	58.259	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	326	ARG	1	0.720	0.845	58.219	0.020	0.020	0.000	0.000	0.000	0.000
285	A	327	ASN	0	0.025	0.010	56.778	0.000	0.000	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.069	-0.030	56.777	0.000	0.000	0.000	0.000	0.000	0.000
287	A	329	SER	0	0.084	0.038	58.896	0.000	0.000	0.000	0.000	0.000	0.000
288	A	330	GLY	0	0.007	0.017	62.428	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	331	PHE	0	0.055	-0.006	64.926	0.000	0.000	0.000	0.000	0.000	0.000
290	A	332	ARG	1	0.840	0.908	64.325	0.031	0.031	0.000	0.000	0.000	0.000
291	A	333	GLU	-1	-0.804	-0.896	65.883	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	334	GLN	0	-0.040	-0.011	68.597	0.002	0.002	0.000	0.000	0.000	0.000
293	A	335	VAL	0	0.030	0.015	70.856	0.001	0.001	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.055	0.041	70.470	0.001	0.001	0.000	0.000	0.000	0.000
295	A	337	ALA	0	0.007	-0.005	72.456	0.000	0.000	0.000	0.000	0.000	0.000
296	A	338	TRP	0	-0.030	-0.018	74.306	0.000	0.000	0.000	0.000	0.000	0.000
297	A	339	LEU	0	0.047	0.019	73.925	0.001	0.001	0.000	0.000	0.000	0.000
298	A	340	GLU	-1	-0.806	-0.886	76.027	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	341	LYS	1	0.851	0.924	77.359	0.023	0.023	0.000	0.000	0.000	0.000
300	A	342	LEU	0	0.004	0.012	80.030	0.001	0.001	0.000	0.000	0.000	0.000
301	A	343	SER	0	-0.055	-0.019	80.294	0.000	0.000	0.000	0.000	0.000	0.000
302	A	344	ALA	0	-0.007	0.004	82.358	0.000	0.000	0.000	0.000	0.000	0.000
303	A	345	SER	0	-0.020	-0.008	84.708	0.001	0.001	0.000	0.000	0.000	0.000
304	A	346	ALA	0	0.056	0.019	86.687	0.000	0.000	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.930	-0.961	89.001	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	348	LEU	0	-0.013	-0.007	83.650	0.000	0.000	0.000	0.000	0.000	0.000
307	A	349	ARG	1	0.797	0.903	83.907	0.018	0.018	0.000	0.000	0.000	0.000
308	A	350	GLN	0	0.040	0.020	85.539	0.001	0.001	0.000	0.000	0.000	0.000
309	A	351	GLN	0	-0.018	-0.015	87.720	0.001	0.001	0.000	0.000	0.000	0.000
310	A	352	SER	0	-0.017	-0.030	82.337	0.000	0.000	0.000	0.000	0.000	0.000
311	A	353	PHE	0	-0.039	-0.020	82.200	0.000	0.000	0.000	0.000	0.000	0.000
312	A	354	ALA	0	0.003	0.008	85.069	0.000	0.000	0.000	0.000	0.000	0.000
313	A	355	VAL	0	-0.023	-0.013	82.675	0.000	0.000	0.000	0.000	0.000	0.000
314	A	356	ALA	0	-0.033	-0.019	81.342	0.000	0.000	0.000	0.000	0.000	0.000
315	A	357	ALA	0	-0.005	0.002	82.649	0.000	0.000	0.000	0.000	0.000	0.000
316	A	358	ASP	-1	-0.953	-0.962	85.496	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	359	ALA	0	-0.060	-0.038	81.624	0.000	0.000	0.000	0.000	0.000	0.000
318	A	360	THR	0	-0.002	-0.015	81.313	0.000	0.000	0.000	0.000	0.000	0.000
319	A	361	GLU	-1	-0.917	-0.958	81.895	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	362	SER	0	-0.097	-0.062	81.228	0.001	0.001	0.000	0.000	0.000	0.000
321	A	363	CYS	0	-0.035	-0.011	78.905	0.000	0.000	0.000	0.000	0.000	0.000
322	A	364	GLU	-1	-0.744	-0.840	75.651	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	365	ASP	-1	-0.816	-0.889	73.431	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	366	ARG	1	0.755	0.866	73.260	0.010	0.010	0.000	0.000	0.000	0.000
325	A	367	VAL	0	0.080	0.028	72.269	0.000	0.000	0.000	0.000	0.000	0.000
326	A	368	ALA	0	0.003	0.013	72.342	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	369	LEU	0	0.028	0.021	74.084	0.000	0.000	0.000	0.000	0.000	0.000
328	A	370	THR	0	0.047	0.031	77.612	0.000	0.000	0.000	0.000	0.000	0.000
329	A	371	TRP	0	0.018	0.005	72.771	0.000	0.000	0.000	0.000	0.000	0.000
330	A	372	ASN	0	-0.037	-0.029	74.921	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	373	ASN	0	-0.025	-0.028	77.956	0.000	0.000	0.000	0.000	0.000	0.000
332	A	374	LEU	0	0.029	0.049	78.486	0.000	0.000	0.000	0.000	0.000	0.000
333	A	375	ARG	1	0.870	0.904	74.429	0.019	0.019	0.000	0.000	0.000	0.000
334	A	376	LYS	1	0.891	0.947	79.528	0.012	0.012	0.000	0.000	0.000	0.000
335	A	377	THR	0	0.013	-0.009	82.766	0.000	0.000	0.000	0.000	0.000	0.000
336	A	378	LEU	0	-0.029	-0.003	79.386	0.000	0.000	0.000	0.000	0.000	0.000
337	A	379	LEU	0	-0.001	-0.009	80.317	0.000	0.000	0.000	0.000	0.000	0.000
338	A	380	VAL	0	-0.018	-0.013	84.158	0.000	0.000	0.000	0.000	0.000	0.000
339	A	381	HIS	0	0.019	0.008	86.269	0.000	0.000	0.000	0.000	0.000	0.000
340	A	382	GLN	0	0.025	-0.004	81.191	0.000	0.000	0.000	0.000	0.000	0.000
341	A	383	ALA	0	-0.025	-0.003	86.806	0.000	0.000	0.000	0.000	0.000	0.000
342	A	384	SER	0	-0.034	-0.021	89.215	0.000	0.000	0.000	0.000	0.000	0.000
343	A	385	GLU	-1	-0.872	-0.929	89.294	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	386	GLY	0	-0.038	-0.035	90.223	0.000	0.000	0.000	0.000	0.000	0.000
345	A	387	LEU	0	-0.079	-0.028	82.944	0.000	0.000	0.000	0.000	0.000	0.000
346	A	388	PHE	0	0.013	-0.004	83.689	0.000	0.000	0.000	0.000	0.000	0.000
347	A	389	ASP	-1	-0.867	-0.909	88.514	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	390	ASN	0	-0.054	-0.022	90.530	0.000	0.000	0.000	0.000	0.000	0.000
349	A	391	ASP	-1	-0.845	-0.944	84.784	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	392	THR	0	0.044	0.016	87.121	0.000	0.000	0.000	0.000	0.000	0.000
351	A	393	GLY	0	0.019	0.026	86.330	0.000	0.000	0.000	0.000	0.000	0.000
352	A	394	ALA	0	0.026	0.020	82.433	0.000	0.000	0.000	0.000	0.000	0.000
353	A	395	LEU	0	-0.036	-0.005	82.865	0.000	0.000	0.000	0.000	0.000	0.000
354	A	396	LEU	0	0.036	0.009	84.641	0.000	0.000	0.000	0.000	0.000	0.000
355	A	397	SER	0	-0.043	-0.031	80.164	0.000	0.000	0.000	0.000	0.000	0.000
356	A	398	LEU	0	-0.020	-0.014	78.520	0.000	0.000	0.000	0.000	0.000	0.000
357	A	399	GLY	0	0.028	0.017	80.540	0.000	0.000	0.000	0.000	0.000	0.000
358	A	400	ARG	1	0.913	0.939	79.828	0.013	0.013	0.000	0.000	0.000	0.000
359	A	401	GLU	-1	-0.775	-0.823	74.729	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	402	MET	0	0.014	0.010	76.815	0.000	0.000	0.000	0.000	0.000	0.000
361	A	403	PHE	0	0.018	0.021	78.808	0.000	0.000	0.000	0.000	0.000	0.000
362	A	404	ARG	1	0.795	0.852	74.940	0.016	0.016	0.000	0.000	0.000	0.000
363	A	405	LEU	0	-0.006	-0.007	72.248	0.000	0.000	0.000	0.000	0.000	0.000
364	A	406	GLU	-1	-0.845	-0.908	75.358	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	407	ILE	0	-0.015	0.000	76.215	0.001	0.001	0.000	0.000	0.000	0.000
366	A	408	LEU	0	-0.021	-0.021	70.520	0.001	0.001	0.000	0.000	0.000	0.000
367	A	409	GLU	-1	-0.768	-0.842	72.942	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	410	ASP	-1	-0.819	-0.904	74.887	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	411	ILE	0	-0.054	-0.022	71.456	0.001	0.001	0.000	0.000	0.000	0.000
370	A	412	ALA	0	-0.022	-0.010	70.548	0.001	0.001	0.000	0.000	0.000	0.000
371	A	413	ARG	1	0.820	0.889	71.498	0.009	0.009	0.000	0.000	0.000	0.000
372	A	414	ASP	-1	-0.885	-0.953	74.072	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	415	LYS	1	0.789	0.886	65.988	0.008	0.008	0.000	0.000	0.000	0.000
374	A	416	VAL	0	0.017	0.002	68.407	0.000	0.000	0.000	0.000	0.000	0.000
375	A	417	ARG	1	0.853	0.934	70.794	0.006	0.006	0.000	0.000	0.000	0.000
376	A	418	THR	0	-0.042	-0.027	71.685	0.000	0.000	0.000	0.000	0.000	0.000
377	A	419	LEU	0	-0.087	-0.020	66.538	0.001	0.001	0.000	0.000	0.000	0.000
378	A	420	HIS	0	-0.013	-0.008	67.661	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	421	PHE	0	-0.031	-0.020	63.042	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	422	VAL	0	0.040	0.009	62.961	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	423	ASP	-1	-0.700	-0.789	65.196	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	424	GLH	0	-0.037	-0.060	67.172	0.000	0.000	0.000	0.000	0.000	0.000
383	A	425	ILE	0	0.008	-0.003	66.191	0.000	0.000	0.000	0.000	0.000	0.000
384	A	426	GLU	-1	-0.727	-0.802	61.250	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	427	VAL	0	0.031	0.014	64.533	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	428	TYR	0	-0.040	-0.030	66.339	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	429	LEU	0	-0.046	-0.012	64.606	0.000	0.000	0.000	0.000	0.000	0.000
388	A	430	ALA	0	0.072	0.041	62.689	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	431	PHE	0	-0.031	-0.030	63.728	0.000	0.000	0.000	0.000	0.000	0.000
390	A	432	GLN	0	0.001	0.002	66.761	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	433	THR	0	-0.051	-0.049	61.183	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	434	MET	0	-0.036	0.006	58.799	0.000	0.000	0.000	0.000	0.000	0.000
393	A	435	LEU	0	-0.043	-0.018	63.343	0.000	0.000	0.000	0.000	0.000	0.000
394	A	436	ALA	0	-0.014	-0.001	66.693	0.000	0.000	0.000	0.000	0.000	0.000
395	A	437	GLU	-1	-0.856	-0.904	63.299	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	438	LYS	1	0.884	0.925	62.978	0.019	0.019	0.000	0.000	0.000	0.000
397	A	439	LEU	0	0.001	0.002	68.815	0.001	0.001	0.000	0.000	0.000	0.000
398	A	440	GLN	0	-0.048	-0.015	70.575	0.001	0.001	0.000	0.000	0.000	0.000
399	A	441	LEU	0	0.003	0.018	70.613	0.000	0.000	0.000	0.000	0.000	0.000
400	A	442	SER	0	-0.032	-0.047	70.249	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	443	THR	0	-0.066	-0.060	70.489	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	444	ALA	0	0.023	0.024	69.787	0.000	0.000	0.000	0.000	0.000	0.000
403	A	445	VAL	0	-0.005	0.005	65.534	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	446	LYS	1	0.804	0.884	63.538	0.025	0.025	0.000	0.000	0.000	0.000
405	A	447	GLU	-1	-0.779	-0.878	60.823	-0.023	-0.023	0.000	0.000	0.000	0.000
406	A	448	MET	0	-0.011	-0.005	55.397	0.000	0.000	0.000	0.000	0.000	0.000
407	A	449	ARG	1	0.802	0.880	53.721	0.032	0.032	0.000	0.000	0.000	0.000
408	A	450	PHE	0	0.028	0.001	56.191	0.001	0.001	0.000	0.000	0.000	0.000
409	A	451	TYR	0	-0.024	-0.006	55.234	0.002	0.002	0.000	0.000	0.000	0.000
410	A	452	GLY	0	-0.042	-0.003	56.212	0.001	0.001	0.000	0.000	0.000	0.000
411	A	453	VAL	0	-0.033	-0.022	57.242	0.001	0.001	0.000	0.000	0.000	0.000
412	A	454	SER	0	0.049	0.001	58.396	0.001	0.001	0.000	0.000	0.000	0.000
413	A	455	GLY	0	0.000	0.008	59.877	0.000	0.000	0.000	0.000	0.000	0.000
414	A	456	VAL	0	-0.040	-0.007	61.680	0.001	0.001	0.000	0.000	0.000	0.000
415	A	457	THR	0	0.012	-0.018	60.870	0.000	0.000	0.000	0.000	0.000	0.000
416	A	458	ALA	0	0.047	0.003	60.175	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	459	ASN	0	-0.002	0.002	62.167	0.000	0.000	0.000	0.000	0.000	0.000
418	A	460	ASP	-1	-0.770	-0.845	65.159	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	461	LEU	0	0.034	0.022	62.133	0.000	0.000	0.000	0.000	0.000	0.000
420	A	462	ARG	1	0.858	0.907	66.090	0.011	0.011	0.000	0.000	0.000	0.000
421	A	463	THR	0	-0.012	-0.023	67.791	0.000	0.000	0.000	0.000	0.000	0.000
422	A	464	ALA	0	0.024	0.015	69.509	0.000	0.000	0.000	0.000	0.000	0.000
423	A	465	GLU	-1	-0.783	-0.859	68.891	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	466	ALA	0	-0.025	-0.015	71.391	0.000	0.000	0.000	0.000	0.000	0.000
425	A	467	MET	0	0.016	0.026	73.852	0.000	0.000	0.000	0.000	0.000	0.000
426	A	468	VAL	0	0.012	0.008	73.476	0.000	0.000	0.000	0.000	0.000	0.000
427	A	469	ARG	1	0.804	0.883	71.158	0.014	0.014	0.000	0.000	0.000	0.000
428	A	470	SER	0	-0.039	-0.030	77.361	0.000	0.000	0.000	0.000	0.000	0.000
429	A	471	ARG	1	0.865	0.923	79.199	0.009	0.009	0.000	0.000	0.000	0.000
430	A	472	GLU	-1	-0.783	-0.856	78.487	-0.013	-0.013	0.000	0.000	0.000	0.000
431	A	473	GLU	-1	-0.977	-0.998	81.477	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	474	ASN	0	-0.108	-0.059	83.398	0.001	0.001	0.000	0.000	0.000	0.000
433	A	475	GLU	-1	-0.801	-0.889	84.150	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	476	PHE	0	-0.031	-0.001	83.453	0.000	0.000	0.000	0.000	0.000	0.000
435	A	477	THR	0	-0.012	-0.040	85.422	0.000	0.000	0.000	0.000	0.000	0.000
436	A	478	ASP	-1	-0.811	-0.859	88.934	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	479	TRP	0	-0.048	-0.019	82.724	0.000	0.000	0.000	0.000	0.000	0.000
438	A	480	PHE	0	-0.012	-0.015	86.305	0.000	0.000	0.000	0.000	0.000	0.000
439	A	481	SER	0	-0.014	-0.010	88.474	0.000	0.000	0.000	0.000	0.000	0.000
440	A	482	LEU	0	-0.003	-0.006	90.918	0.000	0.000	0.000	0.000	0.000	0.000
441	A	483	TRP	0	-0.009	0.026	82.967	0.000	0.000	0.000	0.000	0.000	0.000
442	A	484	GLY	0	0.013	0.001	88.415	0.000	0.000	0.000	0.000	0.000	0.000
443	A	485	PRO	0	0.025	0.001	85.331	0.000	0.000	0.000	0.000	0.000	0.000
444	A	486	TRP	0	0.027	0.013	88.570	0.000	0.000	0.000	0.000	0.000	0.000
445	A	487	HIS	1	0.863	0.913	90.730	0.011	0.011	0.000	0.000	0.000	0.000
446	A	488	ALA	0	-0.038	-0.006	90.975	0.000	0.000	0.000	0.000	0.000	0.000
447	A	489	VAL	0	0.051	0.019	90.306	0.000	0.000	0.000	0.000	0.000	0.000
448	A	490	LEU	0	-0.001	0.015	93.260	0.000	0.000	0.000	0.000	0.000	0.000
449	A	491	LYS	1	0.924	0.964	94.993	0.012	0.012	0.000	0.000	0.000	0.000
450	A	492	ARG	1	0.829	0.939	93.695	0.016	0.016	0.000	0.000	0.000	0.000
451	A	493	THR	0	-0.096	-0.061	95.095	0.000	0.000	0.000	0.000	0.000	0.000
452	A	494	GLU	-1	-0.800	-0.894	97.951	-0.012	-0.012	0.000	0.000	0.000	0.000
453	A	495	ALA	0	0.006	-0.003	100.264	0.000	0.000	0.000	0.000	0.000	0.000
454	A	496	ASP	-1	-0.936	-0.969	102.318	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	497	ARG	1	0.862	0.929	101.119	0.011	0.011	0.000	0.000	0.000	0.000
456	A	498	TRP	0	-0.002	-0.002	96.776	0.000	0.000	0.000	0.000	0.000	0.000
457	A	499	ALA	0	-0.009	-0.008	102.085	0.000	0.000	0.000	0.000	0.000	0.000
458	A	500	LEU	0	0.036	0.021	105.508	0.000	0.000	0.000	0.000	0.000	0.000
459	A	501	ALA	0	-0.004	-0.004	102.119	0.000	0.000	0.000	0.000	0.000	0.000
460	A	502	GLU	-1	-0.792	-0.883	101.193	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	503	GLU	-1	-0.990	-0.986	104.578	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	504	GLN	0	-0.059	-0.035	105.313	0.000	0.000	0.000	0.000	0.000	0.000
463	A	505	LYS	1	0.746	0.877	100.609	0.009	0.009	0.000	0.000	0.000	0.000
464	A	506	TYR	0	-0.075	-0.029	105.870	0.000	0.000	0.000	0.000	0.000	0.000
465	A	541	MET	0	0.036	0.015	98.869	0.000	0.000	0.000	0.000	0.000	0.000
466	A	542	ARG	1	0.828	0.867	94.607	0.009	0.009	0.000	0.000	0.000	0.000
467	A	543	GLU	-1	-0.815	-0.886	96.360	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	544	THR	0	0.005	-0.008	98.061	0.000	0.000	0.000	0.000	0.000	0.000
469	A	545	GLU	-1	-0.750	-0.850	97.352	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	546	GLN	0	0.000	0.012	92.089	0.000	0.000	0.000	0.000	0.000	0.000
471	A	547	GLN	0	-0.039	-0.041	96.395	0.000	0.000	0.000	0.000	0.000	0.000
472	A	548	ILE	0	0.006	0.014	99.256	0.000	0.000	0.000	0.000	0.000	0.000
473	A	549	TYR	0	-0.048	-0.063	96.048	0.000	0.000	0.000	0.000	0.000	0.000
474	A	550	ARG	1	0.753	0.861	92.156	0.009	0.009	0.000	0.000	0.000	0.000
475	A	551	GLN	0	0.005	0.009	96.581	0.000	0.000	0.000	0.000	0.000	0.000
476	A	552	LEU	0	-0.028	-0.016	98.295	0.000	0.000	0.000	0.000	0.000	0.000
477	A	553	THR	0	-0.009	-0.020	92.571	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	554	ASP	-1	-0.832	-0.913	95.147	-0.010	-0.010	0.000	0.000	0.000	0.000
479	A	555	GLU	-1	-0.863	-0.910	96.482	-0.010	-0.010	0.000	0.000	0.000	0.000
480	A	556	VAL	0	-0.022	-0.027	95.630	0.000	0.000	0.000	0.000	0.000	0.000
481	A	557	LEU	0	-0.048	-0.021	90.743	0.000	0.000	0.000	0.000	0.000	0.000
482	A	558	ALA	0	-0.019	-0.005	94.445	0.000	0.000	0.000	0.000	0.000	0.000
483	A	559	LEU	0	-0.047	-0.010	96.977	0.000	0.000	0.000	0.000	0.000	0.000
484	A	560	ARG	1	0.764	0.868	92.134	0.013	0.013	0.000	0.000	0.000	0.000
485	A	561	LEU	0	-0.026	-0.003	91.624	0.000	0.000	0.000	0.000	0.000	0.000

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