FMO DATABASE

FMODB ID: ZYMMN

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	OptHSide
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	-8681595.192538
FMO2-HF: Nuclear repulsion	8487424.510428
FMO2-HF: Total energy	-194170.682111
FMO2-MP2: Total energy	-194739.712674

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.
-21.099	-13.87	4.835	-5.423	-6.641	-0.048

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 : -0.037 / q_NPA : -0.023

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	-0.009	-0.010	1.917	-1.492	0.158	2.558	-1.699	-2.508	-0.002
4	A	28	ASP	-1	-0.893	-0.950	2.483	-24.346	-19.013	2.278	-3.700	-3.912	-0.046
5	A	29	TYR	0	0.040	0.018	4.575	1.520	1.766	-0.001	-0.024	-0.221	0.000
6	A	30	PHE	0	0.011	-0.005	6.636	0.700	0.700	0.000	0.000	0.000	0.000
7	A	31	SER	0	0.008	0.015	7.316	0.495	0.495	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.018	-0.009	8.732	0.389	0.389	0.000	0.000	0.000	0.000
9	A	33	TRP	0	0.041	0.003	10.310	0.187	0.187	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.798	-0.891	11.817	-0.727	-0.727	0.000	0.000	0.000	0.000
11	A	35	LYS	1	0.825	0.908	10.344	1.882	1.882	0.000	0.000	0.000	0.000
12	A	36	TRP	0	0.046	0.023	14.880	0.087	0.087	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.787	-0.873	16.535	-0.345	-0.345	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.782	0.880	18.304	0.528	0.528	0.000	0.000	0.000	0.000
15	A	39	GLN	0	-0.055	-0.027	20.511	0.017	0.017	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.001	0.025	22.405	0.015	0.015	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.000	-0.002	24.193	0.019	0.019	0.000	0.000	0.000	0.000
18	A	42	PRO	0	-0.006	-0.025	27.787	0.004	0.004	0.000	0.000	0.000	0.000
19	A	43	GLY	0	-0.033	-0.009	29.834	0.005	0.005	0.000	0.000	0.000	0.000
20	A	44	GLU	-1	-0.709	-0.801	24.168	-0.319	-0.319	0.000	0.000	0.000	0.000
21	A	45	ASN	0	0.026	0.020	24.023	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.874	0.915	19.972	0.435	0.435	0.000	0.000	0.000	0.000
23	A	47	ASN	0	-0.110	-0.063	19.187	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	48	GLU	-1	-0.872	-0.938	19.146	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	49	ALA	0	0.028	0.018	19.546	0.005	0.005	0.000	0.000	0.000	0.000
26	A	50	VAL	0	-0.028	-0.015	13.730	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	51	SER	0	-0.019	-0.006	14.715	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	52	LEU	0	0.051	0.035	15.942	0.025	0.025	0.000	0.000	0.000	0.000
29	A	53	LEU	0	-0.003	-0.005	13.493	0.039	0.039	0.000	0.000	0.000	0.000
30	A	54	LYS	1	0.767	0.863	10.230	0.790	0.790	0.000	0.000	0.000	0.000
31	A	55	GLU	-1	-0.940	-0.961	11.949	0.096	0.096	0.000	0.000	0.000	0.000
32	A	56	CYS	0	-0.005	0.017	14.248	0.106	0.106	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.005	0.003	6.688	0.036	0.036	0.000	0.000	0.000	0.000
34	A	58	ILE	0	-0.072	-0.027	9.489	0.235	0.235	0.000	0.000	0.000	0.000
35	A	59	ASN	0	-0.095	-0.052	10.697	0.214	0.214	0.000	0.000	0.000	0.000
36	A	60	GLN	0	-0.118	-0.060	9.812	0.173	0.173	0.000	0.000	0.000	0.000
37	A	61	PHE	0	-0.012	0.001	12.999	0.012	0.012	0.000	0.000	0.000	0.000
38	A	62	SER	0	0.043	-0.002	15.879	0.019	0.019	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.848	-0.895	18.450	0.091	0.091	0.000	0.000	0.000	0.000
40	A	64	LEU	0	-0.026	-0.021	16.262	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	65	GLN	0	-0.055	-0.041	19.668	0.003	0.003	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.064	-0.037	18.648	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	67	ASN	0	0.026	-0.008	22.928	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	68	ARG	1	0.874	0.940	26.732	0.075	0.075	0.000	0.000	0.000	0.000
45	A	69	LEU	0	-0.001	0.007	22.937	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.082	-0.051	26.711	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	71	LEU	0	-0.028	-0.004	21.733	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.021	-0.044	25.141	0.009	0.009	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.037	-0.028	21.611	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	74	LEU	0	0.066	0.021	18.604	0.014	0.014	0.000	0.000	0.000	0.000
51	A	75	PRO	0	-0.047	-0.014	13.952	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	76	ASP	-1	-0.889	-0.951	13.562	-0.761	-0.761	0.000	0.000	0.000	0.000
53	A	77	ASN	0	-0.066	-0.025	9.735	0.017	0.017	0.000	0.000	0.000	0.000
54	A	78	LEU	0	0.080	0.037	11.944	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	79	PRO	0	-0.012	-0.021	10.851	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	80	PRO	0	0.000	0.003	8.656	0.019	0.019	0.000	0.000	0.000	0.000
57	A	81	GLN	0	-0.007	-0.019	11.688	0.056	0.056	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.069	-0.018	13.887	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	83	THR	0	0.004	-0.021	16.754	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	84	VAL	0	-0.006	0.002	20.144	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.033	-0.013	19.001	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.819	-0.871	21.854	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	87	ILE	0	-0.028	-0.023	21.539	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	88	THR	0	0.014	0.009	24.645	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	89	GLN	0	-0.037	-0.019	28.293	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	90	ASN	0	-0.074	-0.030	25.676	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	91	ALA	0	-0.061	-0.036	28.028	0.014	0.014	0.000	0.000	0.000	0.000
68	A	92	LEU	0	0.002	0.013	23.392	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	93	ILE	0	0.038	0.009	26.677	0.018	0.018	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.013	-0.014	24.468	0.010	0.010	0.000	0.000	0.000	0.000
71	A	95	LEU	0	0.026	0.017	21.641	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	96	PRO	0	-0.026	0.000	16.636	0.002	0.002	0.000	0.000	0.000	0.000
73	A	97	GLU	-1	-0.956	-0.988	14.435	-0.326	-0.326	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.012	0.002	16.154	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	99	PRO	0	-0.001	-0.005	14.760	0.011	0.011	0.000	0.000	0.000	0.000
76	A	100	ALA	0	0.034	0.003	15.428	0.015	0.015	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.044	-0.024	17.210	0.026	0.026	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.046	0.006	19.064	0.011	0.011	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.808	-0.885	20.601	0.125	0.125	0.000	0.000	0.000	0.000
80	A	104	TYR	0	0.010	0.010	23.635	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	105	LEU	0	0.015	-0.003	23.091	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	106	ASP	-1	-0.803	-0.847	25.388	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.006	-0.030	25.809	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	108	CYS	0	-0.024	0.004	27.548	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	109	ASP	-1	-0.810	-0.907	30.574	-0.094	-0.094	0.000	0.000	0.000	0.000
86	A	110	ASN	0	-0.079	-0.043	27.629	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	111	ARG	1	0.896	0.940	30.049	0.173	0.173	0.000	0.000	0.000	0.000
88	A	112	LEU	0	-0.016	0.006	26.137	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	113	SER	0	0.008	0.000	29.620	0.010	0.010	0.000	0.000	0.000	0.000
90	A	114	THR	0	-0.068	-0.038	27.915	0.002	0.002	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.015	0.008	26.188	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	116	PRO	0	-0.028	0.001	21.604	0.000	0.000	0.000	0.000	0.000	0.000
93	A	117	GLU	-1	-0.935	-0.978	21.701	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.005	0.002	22.441	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	119	PRO	0	0.016	0.018	20.138	0.009	0.009	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.003	-0.022	22.260	0.007	0.007	0.000	0.000	0.000	0.000
97	A	121	SER	0	-0.044	-0.042	22.155	0.008	0.008	0.000	0.000	0.000	0.000
98	A	122	LEU	0	-0.050	-0.014	24.093	0.005	0.005	0.000	0.000	0.000	0.000
99	A	123	LYS	1	0.852	0.932	25.908	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	124	HIS	0	0.009	0.014	28.008	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	125	LEU	0	0.014	0.003	27.104	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.813	-0.908	29.235	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	127	VAL	0	-0.022	-0.023	29.285	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	128	ASP	-1	-0.788	-0.880	31.333	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	129	ASN	0	-0.075	-0.054	33.578	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	130	ASN	0	-0.059	-0.028	30.623	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	131	GLN	0	-0.091	-0.044	33.262	0.003	0.003	0.000	0.000	0.000	0.000
108	A	132	LEU	0	0.011	0.007	30.298	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	133	THR	0	0.007	-0.003	34.374	0.007	0.007	0.000	0.000	0.000	0.000
110	A	134	MET	0	-0.029	-0.020	32.037	0.005	0.005	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.019	-0.002	32.100	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	136	PRO	0	-0.004	0.006	27.812	0.001	0.001	0.000	0.000	0.000	0.000
113	A	137	GLU	-1	-0.898	-0.966	29.361	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	138	LEU	0	-0.017	-0.001	29.293	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	PRO	0	-0.012	0.001	26.599	0.007	0.007	0.000	0.000	0.000	0.000
116	A	140	ALA	0	0.003	-0.022	29.390	0.002	0.002	0.000	0.000	0.000	0.000
117	A	141	LEU	0	-0.040	-0.022	27.104	0.005	0.005	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.016	0.009	29.119	0.002	0.002	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.864	-0.940	31.430	0.052	0.052	0.000	0.000	0.000	0.000
120	A	144	TYR	0	-0.073	-0.054	32.578	0.000	0.000	0.000	0.000	0.000	0.000
121	A	145	ILE	0	0.003	-0.003	32.442	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	146	ASN	0	-0.004	0.010	33.536	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.037	0.000	33.782	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	148	ASP	-1	-0.777	-0.872	35.696	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	149	ASN	0	-0.074	-0.036	37.293	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	150	ASN	0	-0.006	0.010	34.544	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	151	GLN	0	-0.039	-0.026	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	152	LEU	0	0.009	0.022	35.417	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	153	THR	0	-0.003	-0.014	39.416	0.004	0.004	0.000	0.000	0.000	0.000
130	A	154	MET	0	-0.062	-0.035	39.942	0.003	0.003	0.000	0.000	0.000	0.000
131	A	155	LEU	0	0.012	0.010	37.661	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	156	PRO	0	-0.012	0.004	33.914	0.002	0.002	0.000	0.000	0.000	0.000
133	A	157	GLU	-1	-0.959	-0.987	36.682	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	158	LEU	0	0.004	0.001	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	159	PRO	0	0.004	0.016	33.049	0.003	0.003	0.000	0.000	0.000	0.000
136	A	160	THR	0	-0.011	-0.032	35.454	0.001	0.001	0.000	0.000	0.000	0.000
137	A	161	SER	0	-0.046	-0.022	34.910	0.005	0.005	0.000	0.000	0.000	0.000
138	A	162	LEU	0	-0.005	0.026	34.967	0.002	0.002	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.895	-0.928	36.976	0.032	0.032	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.033	-0.018	37.723	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.011	0.011	37.190	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.084	-0.053	38.196	0.002	0.002	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.061	0.011	38.272	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	168	ARG	1	0.782	0.899	40.253	0.031	0.031	0.000	0.000	0.000	0.000
145	A	169	ASN	0	-0.069	-0.058	41.658	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	170	ASN	0	-0.020	-0.003	39.045	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	171	GLN	0	-0.061	-0.039	42.699	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.024	0.029	40.967	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	173	THR	0	-0.010	-0.025	44.992	0.002	0.002	0.000	0.000	0.000	0.000
150	A	174	PHE	0	-0.042	-0.036	43.898	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.004	0.018	43.453	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.015	0.003	40.312	0.001	0.001	0.000	0.000	0.000	0.000
153	A	177	GLU	-1	-0.959	-0.992	43.530	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	178	LEU	0	-0.007	-0.003	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	179	PRO	0	0.030	0.020	39.422	0.002	0.002	0.000	0.000	0.000	0.000
156	A	180	GLU	-1	-0.949	-0.999	42.375	0.016	0.016	0.000	0.000	0.000	0.000
157	A	181	SER	0	-0.053	-0.031	39.734	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.086	-0.022	40.378	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	GLU	-1	-0.821	-0.915	42.292	0.022	0.022	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.097	-0.052	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	185	LEU	0	0.015	0.024	42.448	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.773	-0.853	42.848	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	187	VAL	0	0.082	0.024	43.129	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	188	SER	0	-0.058	-0.050	45.422	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	189	THR	0	-0.030	-0.024	46.027	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	190	ASN	0	-0.004	0.017	43.692	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.069	-0.048	47.550	0.001	0.001	0.000	0.000	0.000	0.000
168	A	192	LEU	0	0.026	0.025	46.937	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	GLU	-1	-0.745	-0.880	50.664	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	194	SER	0	-0.035	-0.018	53.005	0.001	0.001	0.000	0.000	0.000	0.000
171	A	195	LEU	0	0.014	0.000	52.372	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	PRO	0	0.011	0.006	48.161	0.000	0.000	0.000	0.000	0.000	0.000
173	A	197	ALA	0	-0.025	-0.005	50.044	0.002	0.002	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.003	-0.007	49.206	0.000	0.000	0.000	0.000	0.000	0.000
175	A	199	PRO	0	0.014	0.026	46.060	0.000	0.000	0.000	0.000	0.000	0.000
176	A	208	THR	0	-0.071	-0.049	45.848	0.003	0.003	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-1.003	-1.005	48.694	0.010	0.010	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.028	0.023	46.635	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	PHE	0	-0.006	-0.006	47.084	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	212	PHE	0	0.032	0.016	47.088	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	213	ARG	1	0.898	0.938	45.675	0.015	0.015	0.000	0.000	0.000	0.000
182	A	214	CYS	0	0.033	0.014	47.974	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	215	ARG	1	0.832	0.913	50.336	0.025	0.025	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.791	-0.860	50.453	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.045	-0.015	48.662	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	218	ARG	1	0.859	0.916	51.288	0.040	0.040	0.000	0.000	0.000	0.000
187	A	219	ILE	0	0.029	0.026	52.320	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.001	-0.036	56.174	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	HIS	0	-0.032	-0.019	58.873	0.002	0.002	0.000	0.000	0.000	0.000
190	A	222	ILE	0	-0.003	0.010	57.782	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	223	PRO	0	0.032	0.010	57.205	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	GLU	-1	-0.746	-0.890	60.404	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	225	ASN	0	-0.039	-0.025	57.842	0.000	0.000	0.000	0.000	0.000	0.000
194	A	226	ILE	0	0.026	0.029	56.491	0.002	0.002	0.000	0.000	0.000	0.000
195	A	227	LEU	0	0.040	0.010	59.534	0.001	0.001	0.000	0.000	0.000	0.000
196	A	228	SER	0	-0.133	-0.063	61.389	0.001	0.001	0.000	0.000	0.000	0.000
197	A	229	LEU	0	-0.001	0.002	54.897	0.001	0.001	0.000	0.000	0.000	0.000
198	A	230	ASP	-1	-0.833	-0.903	54.936	0.009	0.009	0.000	0.000	0.000	0.000
199	A	231	PRO	0	0.002	-0.010	56.321	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	232	THR	0	-0.103	-0.053	52.689	0.000	0.000	0.000	0.000	0.000	0.000
201	A	233	CYS	0	0.018	0.024	52.297	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	234	THR	0	-0.064	-0.035	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	235	ILE	0	0.026	0.006	51.801	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	236	ILE	0	-0.052	-0.022	50.482	0.000	0.000	0.000	0.000	0.000	0.000
205	A	237	LEU	0	0.037	-0.009	53.167	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-1.012	-0.997	55.059	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.958	-0.984	55.255	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	240	ASN	0	0.031	0.006	53.961	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	241	PRO	0	-0.025	0.011	57.106	0.001	0.001	0.000	0.000	0.000	0.000
210	A	242	LEU	0	-0.017	-0.003	58.722	0.001	0.001	0.000	0.000	0.000	0.000
211	A	243	SER	0	0.054	0.025	61.902	0.001	0.001	0.000	0.000	0.000	0.000
212	A	244	SER	0	-0.060	-0.042	65.661	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	ARG	1	0.892	0.938	67.856	0.014	0.014	0.000	0.000	0.000	0.000
214	A	246	ILE	0	0.011	0.023	63.370	0.001	0.001	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.845	0.899	62.269	0.019	0.019	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.970	-0.987	65.571	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	249	SER	0	-0.001	-0.008	68.130	0.002	0.002	0.000	0.000	0.000	0.000
218	A	250	LEU	0	0.022	0.006	61.303	0.001	0.001	0.000	0.000	0.000	0.000
219	A	251	SER	0	-0.027	-0.022	65.860	0.002	0.002	0.000	0.000	0.000	0.000
220	A	252	GLN	0	-0.011	0.010	67.308	0.002	0.002	0.000	0.000	0.000	0.000
221	A	253	GLN	0	-0.029	-0.027	67.650	0.002	0.002	0.000	0.000	0.000	0.000
222	A	254	THR	0	-0.016	-0.007	63.154	0.001	0.001	0.000	0.000	0.000	0.000
223	A	255	ALA	0	-0.024	0.002	66.199	0.001	0.001	0.000	0.000	0.000	0.000
224	A	256	GLN	0	-0.083	-0.053	68.983	0.002	0.002	0.000	0.000	0.000	0.000
225	A	257	PRO	0	-0.059	-0.012	69.321	0.000	0.000	0.000	0.000	0.000	0.000
226	A	258	ASP	-1	-0.879	-0.945	66.904	0.005	0.005	0.000	0.000	0.000	0.000
227	A	259	TYR	0	-0.060	-0.037	63.809	0.000	0.000	0.000	0.000	0.000	0.000
228	A	260	HIS	0	-0.100	-0.060	63.286	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	261	GLY	0	0.076	0.043	61.198	0.001	0.001	0.000	0.000	0.000	0.000
230	A	262	PRO	0	-0.022	0.019	57.567	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	ARG	1	0.948	0.971	56.634	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.028	0.005	56.509	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	265	TYR	0	-0.025	0.004	55.127	0.000	0.000	0.000	0.000	0.000	0.000
234	A	266	PHE	0	0.057	0.014	57.325	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	267	SER	0	0.057	0.026	59.686	0.000	0.000	0.000	0.000	0.000	0.000
236	A	268	MET	0	-0.002	0.037	61.597	0.000	0.000	0.000	0.000	0.000	0.000
237	A	279	PRO	0	-0.037	-0.015	76.513	0.000	0.000	0.000	0.000	0.000	0.000
238	A	280	LEU	0	-0.019	0.002	77.838	0.000	0.000	0.000	0.000	0.000	0.000
239	A	281	ALA	0	-0.005	-0.005	78.172	0.000	0.000	0.000	0.000	0.000	0.000
240	A	282	ASP	-1	-0.933	-0.969	73.030	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	283	ALA	0	0.019	0.018	72.787	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	284	VAL	0	-0.016	-0.019	73.309	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	285	THR	0	0.013	-0.013	71.398	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	286	ALA	0	0.025	0.030	68.847	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	287	TRP	0	-0.039	-0.015	68.096	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	288	PHE	0	-0.043	0.002	69.240	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	PRO	0	-0.009	-0.010	66.077	0.000	0.000	0.000	0.000	0.000	0.000
248	A	290	GLU	-1	-0.781	-0.882	64.458	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	291	ASN	0	-0.073	-0.053	66.678	0.000	0.000	0.000	0.000	0.000	0.000
250	A	292	LYS	1	0.802	0.888	70.010	0.031	0.031	0.000	0.000	0.000	0.000
251	A	293	GLN	0	-0.016	-0.012	70.928	0.000	0.000	0.000	0.000	0.000	0.000
252	A	294	SER	0	-0.020	-0.028	73.327	0.000	0.000	0.000	0.000	0.000	0.000
253	A	295	ASP	-1	-0.851	-0.907	75.013	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.035	0.015	74.096	0.001	0.001	0.000	0.000	0.000	0.000
255	A	297	SER	0	0.056	0.030	75.135	0.001	0.001	0.000	0.000	0.000	0.000
256	A	298	GLN	0	-0.040	-0.036	77.150	0.001	0.001	0.000	0.000	0.000	0.000
257	A	299	ILE	0	-0.073	-0.030	79.843	0.001	0.001	0.000	0.000	0.000	0.000
258	A	300	TRP	0	0.018	-0.003	79.133	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	HIS	0	-0.081	-0.033	81.063	0.001	0.001	0.000	0.000	0.000	0.000
260	A	302	ALA	0	-0.034	-0.013	82.474	0.001	0.001	0.000	0.000	0.000	0.000
261	A	303	PHE	0	-0.055	-0.033	83.065	0.001	0.001	0.000	0.000	0.000	0.000
262	A	304	GLU	-1	-0.796	-0.883	81.451	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	305	HIS	0	-0.074	-0.045	85.133	0.000	0.000	0.000	0.000	0.000	0.000
264	A	306	GLU	-1	-0.856	-0.913	87.597	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	307	GLU	-1	-0.919	-0.977	88.376	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	308	HIS	0	0.003	-0.008	86.465	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	309	ALA	0	0.048	0.040	84.380	0.000	0.000	0.000	0.000	0.000	0.000
268	A	310	ASN	0	-0.001	-0.037	82.230	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	311	THR	0	0.014	0.007	81.173	0.000	0.000	0.000	0.000	0.000	0.000
270	A	312	PHE	0	0.004	0.008	79.430	0.000	0.000	0.000	0.000	0.000	0.000
271	A	313	SER	0	0.035	0.003	76.768	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	314	ALA	0	0.011	0.017	76.291	0.000	0.000	0.000	0.000	0.000	0.000
273	A	315	PHE	0	-0.012	-0.004	75.955	0.000	0.000	0.000	0.000	0.000	0.000
274	A	316	LEU	0	-0.015	-0.004	74.094	0.000	0.000	0.000	0.000	0.000	0.000
275	A	317	ASP	-1	-0.809	-0.907	71.668	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	318	ARG	1	0.785	0.885	69.095	0.017	0.017	0.000	0.000	0.000	0.000
277	A	319	LEU	0	-0.063	-0.045	70.375	0.000	0.000	0.000	0.000	0.000	0.000
278	A	320	SER	0	0.029	-0.002	67.916	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	321	ASP	-1	-0.827	-0.914	66.539	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	322	THR	0	-0.057	-0.031	65.829	0.000	0.000	0.000	0.000	0.000	0.000
281	A	323	VAL	0	-0.062	-0.041	64.846	0.000	0.000	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.008	-0.003	63.577	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	325	ALA	0	0.012	0.022	58.530	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	326	ARG	1	0.709	0.835	58.724	0.025	0.025	0.000	0.000	0.000	0.000
285	A	327	ASN	0	0.013	0.006	57.078	0.000	0.000	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.064	-0.038	57.491	0.000	0.000	0.000	0.000	0.000	0.000
287	A	329	SER	0	0.070	0.027	59.369	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	330	GLY	0	0.019	0.055	62.973	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	331	PHE	0	0.062	-0.022	65.187	0.000	0.000	0.000	0.000	0.000	0.000
290	A	332	ARG	1	0.846	0.917	64.472	0.036	0.036	0.000	0.000	0.000	0.000
291	A	333	GLU	-1	-0.845	-0.918	65.929	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	334	GLN	0	-0.029	-0.013	68.639	0.002	0.002	0.000	0.000	0.000	0.000
293	A	335	VAL	0	0.018	0.004	71.031	0.001	0.001	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.070	0.053	70.971	0.001	0.001	0.000	0.000	0.000	0.000
295	A	337	ALA	0	0.020	0.005	72.923	0.001	0.001	0.000	0.000	0.000	0.000
296	A	338	TRP	0	-0.036	-0.031	74.926	0.001	0.001	0.000	0.000	0.000	0.000
297	A	339	LEU	0	0.043	0.020	74.302	0.001	0.001	0.000	0.000	0.000	0.000
298	A	340	GLU	-1	-0.829	-0.901	76.226	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	341	LYS	1	0.878	0.942	77.929	0.027	0.027	0.000	0.000	0.000	0.000
300	A	342	LEU	0	-0.002	0.000	80.459	0.001	0.001	0.000	0.000	0.000	0.000
301	A	343	SER	0	-0.078	-0.029	80.866	0.000	0.000	0.000	0.000	0.000	0.000
302	A	344	ALA	0	-0.021	-0.003	82.879	0.000	0.000	0.000	0.000	0.000	0.000
303	A	345	SER	0	-0.022	-0.005	85.077	0.001	0.001	0.000	0.000	0.000	0.000
304	A	346	ALA	0	0.035	0.009	87.141	0.000	0.000	0.000	0.000	0.000	0.000
305	A	347	GLU	-1	-0.924	-0.967	89.672	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	348	LEU	0	-0.016	-0.010	84.002	0.000	0.000	0.000	0.000	0.000	0.000
307	A	349	ARG	1	0.865	0.950	84.579	0.020	0.020	0.000	0.000	0.000	0.000
308	A	350	GLN	0	0.010	0.000	86.146	0.000	0.000	0.000	0.000	0.000	0.000
309	A	351	GLN	0	-0.015	-0.010	88.294	0.001	0.001	0.000	0.000	0.000	0.000
310	A	352	SER	0	-0.021	-0.026	82.958	0.000	0.000	0.000	0.000	0.000	0.000
311	A	353	PHE	0	-0.019	-0.015	82.644	0.000	0.000	0.000	0.000	0.000	0.000
312	A	354	ALA	0	0.023	0.017	85.442	0.000	0.000	0.000	0.000	0.000	0.000
313	A	355	VAL	0	-0.011	0.009	82.919	0.000	0.000	0.000	0.000	0.000	0.000
314	A	356	ALA	0	-0.038	-0.024	81.636	0.000	0.000	0.000	0.000	0.000	0.000
315	A	357	ALA	0	-0.026	-0.015	82.964	0.000	0.000	0.000	0.000	0.000	0.000
316	A	358	ASP	-1	-0.919	-0.953	85.759	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	359	ALA	0	-0.091	-0.041	82.074	0.001	0.001	0.000	0.000	0.000	0.000
318	A	360	THR	0	0.001	-0.016	81.633	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	361	GLU	-1	-0.936	-0.957	82.624	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	362	SER	0	-0.065	-0.049	81.625	0.001	0.001	0.000	0.000	0.000	0.000
321	A	363	CYS	0	-0.068	-0.023	79.287	0.000	0.000	0.000	0.000	0.000	0.000
322	A	364	GLU	-1	-0.738	-0.855	76.504	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	365	ASP	-1	-0.882	-0.925	73.975	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	366	ARG	1	0.794	0.882	74.221	0.014	0.014	0.000	0.000	0.000	0.000
325	A	367	VAL	0	0.075	0.027	72.205	0.000	0.000	0.000	0.000	0.000	0.000
326	A	368	ALA	0	-0.007	0.013	72.523	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	369	LEU	0	0.057	0.033	74.272	0.000	0.000	0.000	0.000	0.000	0.000
328	A	370	THR	0	0.049	0.020	77.942	0.000	0.000	0.000	0.000	0.000	0.000
329	A	371	TRP	0	0.016	0.005	73.360	0.000	0.000	0.000	0.000	0.000	0.000
330	A	372	ASN	0	-0.019	-0.020	75.235	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	373	ASN	0	-0.075	-0.049	78.216	0.000	0.000	0.000	0.000	0.000	0.000
332	A	374	LEU	0	0.028	0.035	78.695	0.000	0.000	0.000	0.000	0.000	0.000
333	A	375	ARG	1	0.910	0.937	75.297	0.023	0.023	0.000	0.000	0.000	0.000
334	A	376	LYS	1	0.924	0.979	80.051	0.016	0.016	0.000	0.000	0.000	0.000
335	A	377	THR	0	0.018	-0.007	83.303	0.000	0.000	0.000	0.000	0.000	0.000
336	A	378	LEU	0	-0.029	-0.001	79.703	0.000	0.000	0.000	0.000	0.000	0.000
337	A	379	LEU	0	0.008	-0.009	80.764	0.000	0.000	0.000	0.000	0.000	0.000
338	A	380	VAL	0	-0.048	-0.031	84.499	0.000	0.000	0.000	0.000	0.000	0.000
339	A	381	HIS	0	0.012	0.002	86.595	0.000	0.000	0.000	0.000	0.000	0.000
340	A	382	GLN	0	0.013	-0.004	81.558	0.000	0.000	0.000	0.000	0.000	0.000
341	A	383	ALA	0	-0.021	-0.008	87.122	0.000	0.000	0.000	0.000	0.000	0.000
342	A	384	SER	0	-0.018	-0.012	89.369	0.000	0.000	0.000	0.000	0.000	0.000
343	A	385	GLU	-1	-0.936	-0.957	89.920	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	386	GLY	0	-0.087	-0.060	90.962	0.000	0.000	0.000	0.000	0.000	0.000
345	A	387	LEU	0	-0.033	0.002	83.553	0.000	0.000	0.000	0.000	0.000	0.000
346	A	388	PHE	0	-0.016	-0.022	84.056	0.000	0.000	0.000	0.000	0.000	0.000
347	A	389	ASP	-1	-0.851	-0.906	89.088	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	390	ASN	0	-0.086	-0.025	90.641	0.000	0.000	0.000	0.000	0.000	0.000
349	A	391	ASP	-1	-0.805	-0.949	85.370	-0.023	-0.023	0.000	0.000	0.000	0.000
350	A	392	THR	0	0.024	0.009	87.748	0.000	0.000	0.000	0.000	0.000	0.000
351	A	393	GLY	0	0.015	0.015	86.976	0.000	0.000	0.000	0.000	0.000	0.000
352	A	394	ALA	0	0.021	0.024	83.279	0.000	0.000	0.000	0.000	0.000	0.000
353	A	395	LEU	0	-0.037	-0.016	83.262	0.000	0.000	0.000	0.000	0.000	0.000
354	A	396	LEU	0	0.033	0.017	85.070	0.000	0.000	0.000	0.000	0.000	0.000
355	A	397	SER	0	-0.018	-0.020	80.262	0.000	0.000	0.000	0.000	0.000	0.000
356	A	398	LEU	0	0.001	0.004	78.874	0.000	0.000	0.000	0.000	0.000	0.000
357	A	399	GLY	0	0.028	0.018	80.660	0.000	0.000	0.000	0.000	0.000	0.000
358	A	400	ARG	1	0.908	0.939	80.115	0.018	0.018	0.000	0.000	0.000	0.000
359	A	401	GLU	-1	-0.768	-0.817	75.282	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	402	MET	0	0.011	0.007	77.170	0.000	0.000	0.000	0.000	0.000	0.000
361	A	403	PHE	0	0.031	0.025	79.074	0.000	0.000	0.000	0.000	0.000	0.000
362	A	404	ARG	1	0.818	0.874	75.045	0.021	0.021	0.000	0.000	0.000	0.000
363	A	405	LEU	0	0.002	-0.002	72.503	0.000	0.000	0.000	0.000	0.000	0.000
364	A	406	GLU	-1	-0.857	-0.912	75.604	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	407	ILE	0	-0.008	0.004	76.252	0.001	0.001	0.000	0.000	0.000	0.000
366	A	408	LEU	0	-0.023	-0.020	70.883	0.000	0.000	0.000	0.000	0.000	0.000
367	A	409	GLU	-1	-0.760	-0.843	73.168	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	410	ASP	-1	-0.855	-0.921	74.945	-0.013	-0.013	0.000	0.000	0.000	0.000
369	A	411	ILE	0	-0.043	-0.022	71.559	0.001	0.001	0.000	0.000	0.000	0.000
370	A	412	ALA	0	-0.032	-0.016	70.835	0.001	0.001	0.000	0.000	0.000	0.000
371	A	413	ARG	1	0.827	0.901	71.844	0.013	0.013	0.000	0.000	0.000	0.000
372	A	414	ASP	-1	-0.952	-0.985	74.524	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	415	LYS	1	0.795	0.892	65.984	0.014	0.014	0.000	0.000	0.000	0.000
374	A	416	VAL	0	0.015	-0.004	68.684	0.000	0.000	0.000	0.000	0.000	0.000
375	A	417	ARG	1	0.917	0.974	70.971	0.010	0.010	0.000	0.000	0.000	0.000
376	A	418	THR	0	-0.031	-0.024	71.498	0.000	0.000	0.000	0.000	0.000	0.000
377	A	419	LEU	0	-0.102	-0.024	66.669	0.001	0.001	0.000	0.000	0.000	0.000
378	A	420	HIS	0	0.006	0.005	68.179	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	421	PHE	0	-0.056	-0.033	63.316	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	422	VAL	0	0.039	0.007	63.364	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	423	ASP	-1	-0.711	-0.798	65.611	-0.017	-0.017	0.000	0.000	0.000	0.000
382	A	424	GLH	0	0.003	-0.047	67.389	0.000	0.000	0.000	0.000	0.000	0.000
383	A	425	ILE	0	0.013	-0.001	66.685	0.000	0.000	0.000	0.000	0.000	0.000
384	A	426	GLU	-1	-0.732	-0.804	61.648	-0.025	-0.025	0.000	0.000	0.000	0.000
385	A	427	VAL	0	0.022	0.014	64.635	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	428	TYR	0	-0.075	-0.051	66.531	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	429	LEU	0	-0.031	-0.018	64.960	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	430	ALA	0	0.082	0.055	62.875	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	431	PHE	0	-0.033	-0.032	64.015	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	432	GLN	0	0.007	0.001	66.822	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	433	THR	0	-0.059	-0.055	61.244	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	434	MET	0	-0.036	0.007	59.000	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	435	LEU	0	-0.049	-0.025	63.512	0.000	0.000	0.000	0.000	0.000	0.000
394	A	436	ALA	0	-0.008	0.010	66.590	0.000	0.000	0.000	0.000	0.000	0.000
395	A	437	GLU	-1	-0.859	-0.911	63.659	-0.031	-0.031	0.000	0.000	0.000	0.000
396	A	438	LYS	1	0.900	0.931	63.177	0.028	0.028	0.000	0.000	0.000	0.000
397	A	439	LEU	0	-0.028	-0.006	68.820	0.001	0.001	0.000	0.000	0.000	0.000
398	A	440	GLN	0	-0.062	-0.028	70.776	0.001	0.001	0.000	0.000	0.000	0.000
399	A	441	LEU	0	0.010	0.013	70.672	0.000	0.000	0.000	0.000	0.000	0.000
400	A	442	SER	0	-0.068	-0.068	70.698	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	443	THR	0	-0.096	-0.086	71.162	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	444	ALA	0	0.001	0.014	69.422	0.000	0.000	0.000	0.000	0.000	0.000
403	A	445	VAL	0	-0.003	-0.003	65.806	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	446	LYS	1	0.839	0.922	63.442	0.032	0.032	0.000	0.000	0.000	0.000
405	A	447	GLU	-1	-0.789	-0.879	61.089	-0.030	-0.030	0.000	0.000	0.000	0.000
406	A	448	MET	0	0.005	0.008	55.742	0.000	0.000	0.000	0.000	0.000	0.000
407	A	449	ARG	1	0.807	0.888	53.661	0.039	0.039	0.000	0.000	0.000	0.000
408	A	450	PHE	0	-0.002	-0.018	56.324	0.001	0.001	0.000	0.000	0.000	0.000
409	A	451	TYR	0	0.006	0.017	55.465	0.002	0.002	0.000	0.000	0.000	0.000
410	A	452	GLY	0	-0.046	-0.008	56.200	0.001	0.001	0.000	0.000	0.000	0.000
411	A	453	VAL	0	-0.037	-0.023	57.184	0.001	0.001	0.000	0.000	0.000	0.000
412	A	454	SER	0	0.045	0.011	58.552	0.001	0.001	0.000	0.000	0.000	0.000
413	A	455	GLY	0	-0.012	-0.006	59.845	0.001	0.001	0.000	0.000	0.000	0.000
414	A	456	VAL	0	-0.036	-0.004	61.875	0.001	0.001	0.000	0.000	0.000	0.000
415	A	457	THR	0	-0.002	-0.027	61.092	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	458	ALA	0	0.056	0.003	60.102	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	459	ASN	0	-0.002	-0.006	62.104	0.000	0.000	0.000	0.000	0.000	0.000
418	A	460	ASP	-1	-0.776	-0.837	65.211	-0.013	-0.013	0.000	0.000	0.000	0.000
419	A	461	LEU	0	0.048	0.028	62.196	0.000	0.000	0.000	0.000	0.000	0.000
420	A	462	ARG	1	0.866	0.923	66.087	0.018	0.018	0.000	0.000	0.000	0.000
421	A	463	THR	0	-0.026	-0.032	67.747	0.000	0.000	0.000	0.000	0.000	0.000
422	A	464	ALA	0	0.031	0.019	69.553	0.000	0.000	0.000	0.000	0.000	0.000
423	A	465	GLU	-1	-0.783	-0.861	69.235	-0.020	-0.020	0.000	0.000	0.000	0.000
424	A	466	ALA	0	-0.027	-0.022	71.465	0.000	0.000	0.000	0.000	0.000	0.000
425	A	467	MET	0	0.002	0.001	73.836	0.000	0.000	0.000	0.000	0.000	0.000
426	A	468	VAL	0	-0.004	-0.009	73.768	0.000	0.000	0.000	0.000	0.000	0.000
427	A	469	ARG	1	0.801	0.888	71.511	0.020	0.020	0.000	0.000	0.000	0.000
428	A	470	SER	0	-0.008	0.004	77.558	0.000	0.000	0.000	0.000	0.000	0.000
429	A	471	ARG	1	0.878	0.931	79.353	0.014	0.014	0.000	0.000	0.000	0.000
430	A	472	GLU	-1	-0.779	-0.853	78.946	-0.018	-0.018	0.000	0.000	0.000	0.000
431	A	473	GLU	-1	-1.018	-1.025	81.620	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	474	ASN	0	-0.111	-0.062	83.525	0.001	0.001	0.000	0.000	0.000	0.000
433	A	475	GLU	-1	-0.799	-0.885	84.258	-0.012	-0.012	0.000	0.000	0.000	0.000
434	A	476	PHE	0	-0.028	0.001	83.887	0.000	0.000	0.000	0.000	0.000	0.000
435	A	477	THR	0	0.016	0.000	85.803	0.000	0.000	0.000	0.000	0.000	0.000
436	A	478	ASP	-1	-0.789	-0.879	89.305	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	479	TRP	0	-0.026	-0.008	83.113	0.000	0.000	0.000	0.000	0.000	0.000
438	A	480	PHE	0	-0.022	-0.022	86.526	0.000	0.000	0.000	0.000	0.000	0.000
439	A	481	SER	0	-0.053	-0.024	88.694	0.000	0.000	0.000	0.000	0.000	0.000
440	A	482	LEU	0	-0.008	-0.007	90.924	0.000	0.000	0.000	0.000	0.000	0.000
441	A	483	TRP	0	-0.026	0.016	83.232	0.000	0.000	0.000	0.000	0.000	0.000
442	A	484	GLY	0	0.014	-0.008	88.728	0.000	0.000	0.000	0.000	0.000	0.000
443	A	485	PRO	0	0.025	0.000	85.700	0.000	0.000	0.000	0.000	0.000	0.000
444	A	486	TRP	0	0.031	0.019	88.972	0.000	0.000	0.000	0.000	0.000	0.000
445	A	487	HIS	1	0.867	0.919	90.955	0.014	0.014	0.000	0.000	0.000	0.000
446	A	488	ALA	0	-0.023	0.000	91.411	0.000	0.000	0.000	0.000	0.000	0.000
447	A	489	VAL	0	0.046	0.022	90.696	0.000	0.000	0.000	0.000	0.000	0.000
448	A	490	LEU	0	-0.009	0.005	93.712	0.000	0.000	0.000	0.000	0.000	0.000
449	A	491	LYS	1	0.914	0.964	95.378	0.015	0.015	0.000	0.000	0.000	0.000
450	A	492	ARG	1	0.905	0.979	94.342	0.019	0.019	0.000	0.000	0.000	0.000
451	A	493	THR	0	-0.090	-0.059	95.489	0.000	0.000	0.000	0.000	0.000	0.000
452	A	494	GLU	-1	-0.819	-0.903	98.224	-0.015	-0.015	0.000	0.000	0.000	0.000
453	A	495	ALA	0	0.012	-0.009	100.545	0.000	0.000	0.000	0.000	0.000	0.000
454	A	496	ASP	-1	-0.950	-0.974	102.642	-0.013	-0.013	0.000	0.000	0.000	0.000
455	A	497	ARG	1	0.881	0.926	101.412	0.014	0.014	0.000	0.000	0.000	0.000
456	A	498	TRP	0	-0.014	0.001	97.303	0.000	0.000	0.000	0.000	0.000	0.000
457	A	499	ALA	0	0.011	-0.006	102.487	0.000	0.000	0.000	0.000	0.000	0.000
458	A	500	LEU	0	0.035	0.029	105.670	0.000	0.000	0.000	0.000	0.000	0.000
459	A	501	ALA	0	0.004	-0.009	102.725	0.000	0.000	0.000	0.000	0.000	0.000
460	A	502	GLU	-1	-0.838	-0.900	101.512	-0.012	-0.012	0.000	0.000	0.000	0.000
461	A	503	GLU	-1	-0.961	-0.969	104.845	-0.010	-0.010	0.000	0.000	0.000	0.000
462	A	504	GLN	0	-0.088	-0.040	105.523	0.000	0.000	0.000	0.000	0.000	0.000
463	A	505	LYS	1	0.793	0.896	101.594	0.011	0.011	0.000	0.000	0.000	0.000
464	A	506	TYR	0	-0.046	-0.013	106.351	0.000	0.000	0.000	0.000	0.000	0.000
465	A	541	MET	0	0.037	0.017	98.942	0.000	0.000	0.000	0.000	0.000	0.000
466	A	542	ARG	1	0.829	0.872	94.771	0.011	0.011	0.000	0.000	0.000	0.000
467	A	543	GLU	-1	-0.838	-0.909	96.660	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	544	THR	0	0.026	0.006	98.322	0.000	0.000	0.000	0.000	0.000	0.000
469	A	545	GLU	-1	-0.806	-0.885	97.213	-0.012	-0.012	0.000	0.000	0.000	0.000
470	A	546	GLN	0	-0.001	0.009	92.119	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	547	GLN	0	-0.047	-0.042	96.608	0.000	0.000	0.000	0.000	0.000	0.000
472	A	548	ILE	0	-0.001	0.003	99.428	0.000	0.000	0.000	0.000	0.000	0.000
473	A	549	TYR	0	-0.030	-0.046	96.197	0.000	0.000	0.000	0.000	0.000	0.000
474	A	550	ARG	1	0.805	0.893	92.327	0.012	0.012	0.000	0.000	0.000	0.000
475	A	551	GLN	0	-0.001	0.007	96.587	0.000	0.000	0.000	0.000	0.000	0.000
476	A	552	LEU	0	-0.024	-0.012	98.748	0.000	0.000	0.000	0.000	0.000	0.000
477	A	553	THR	0	-0.006	-0.021	92.762	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	554	ASP	-1	-0.851	-0.921	95.054	-0.014	-0.014	0.000	0.000	0.000	0.000
479	A	555	GLU	-1	-0.892	-0.913	96.765	-0.013	-0.013	0.000	0.000	0.000	0.000
480	A	556	VAL	0	-0.019	-0.030	96.007	0.000	0.000	0.000	0.000	0.000	0.000
481	A	557	LEU	0	-0.067	-0.039	90.923	0.000	0.000	0.000	0.000	0.000	0.000
482	A	558	ALA	0	0.005	0.013	94.594	0.000	0.000	0.000	0.000	0.000	0.000
483	A	559	LEU	0	-0.056	-0.018	97.232	0.000	0.000	0.000	0.000	0.000	0.000
484	A	560	ARG	1	0.781	0.887	92.696	0.017	0.017	0.000	0.000	0.000	0.000
485	A	561	LEU	0	-0.011	0.008	91.728	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)