FMO DATABASE

FMODB ID: KGNN3

Calculation Name: 4YZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YZP

Chain ID: A

ChEMBL ID:

UniProt ID: Q65JI7

Base Structure: X-ray

Registration Date: 2023-09-24

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	513
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10582160.033594
FMO2-HF: Nuclear repulsion	10378416.981982
FMO2-HF: Total energy	-203743.051612
FMO2-MP2: Total energy	-204345.223886

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:20:THR)

Summations of interaction energy for fragment #1(A:20: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.
-41.682	-49.422	36.634	-16.483	-12.411	-0.077

Interaction energy analysis for fragmet #1(A:20:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.063

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	22	ALA	0	0.015	0.022	2.710	-3.971	-1.217	1.136	-1.604	-2.286	0.012
4	A	23	ASP	-1	-0.846	-0.885	1.605	-41.096	-52.642	35.469	-14.611	-9.312	-0.089
5	A	24	LEU	0	0.013	0.012	3.774	0.736	1.298	0.006	-0.177	-0.391	0.000
6	A	25	LEU	0	-0.009	0.002	5.795	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.878	-0.940	6.946	-0.268	-0.268	0.000	0.000	0.000	0.000
8	A	27	ASN	0	-0.045	-0.037	6.342	0.212	0.212	0.000	0.000	0.000	0.000
9	A	28	MET	0	-0.003	0.010	9.262	0.101	0.101	0.000	0.000	0.000	0.000
10	A	29	SER	0	-0.048	0.004	11.376	0.039	0.039	0.000	0.000	0.000	0.000
11	A	30	PRO	0	-0.027	-0.018	13.246	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	31	GLY	0	0.044	0.007	16.192	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	32	TRP	0	-0.071	-0.045	17.377	0.005	0.005	0.000	0.000	0.000	0.000
14	A	33	ASN	0	0.006	-0.003	20.613	0.003	0.003	0.000	0.000	0.000	0.000
15	A	34	LEU	0	-0.005	0.011	22.789	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	35	GLY	0	0.063	0.019	25.499	0.000	0.000	0.000	0.000	0.000	0.000
17	A	36	ASN	0	-0.040	-0.025	27.460	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	37	THR	0	-0.016	-0.005	28.813	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	38	LEU	0	0.017	0.010	27.015	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.777	-0.885	27.885	0.088	0.088	0.000	0.000	0.000	0.000
21	A	40	ALA	0	0.006	0.016	29.842	0.000	0.000	0.000	0.000	0.000	0.000
22	A	41	VAL	0	0.010	0.016	33.524	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	42	PRO	0	0.003	-0.016	36.247	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	43	THR	0	0.020	0.026	35.286	0.002	0.002	0.000	0.000	0.000	0.000
25	A	44	GLU	-1	-0.699	-0.807	32.162	0.043	0.043	0.000	0.000	0.000	0.000
26	A	45	GLY	0	-0.019	-0.014	34.567	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.078	-0.042	37.229	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	47	TRP	0	-0.024	0.001	31.970	0.001	0.001	0.000	0.000	0.000	0.000
29	A	48	ASN	0	-0.042	-0.033	33.590	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	49	ASN	0	-0.031	-0.024	32.156	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	50	PRO	0	-0.002	-0.001	35.381	0.000	0.000	0.000	0.000	0.000	0.000
32	A	51	PRO	0	-0.014	-0.021	34.253	0.001	0.001	0.000	0.000	0.000	0.000
33	A	52	VAL	0	-0.002	0.017	28.854	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	53	ARG	1	0.914	0.954	31.822	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	54	GLU	-1	-0.788	-0.875	29.000	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	55	HIS	0	-0.012	-0.012	28.741	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	56	THR	0	-0.020	-0.003	28.162	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	57	PHE	0	0.029	0.013	23.364	0.004	0.004	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.819	-0.914	24.666	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	59	ASP	-1	-0.770	-0.855	26.469	0.008	0.008	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.008	-0.005	21.945	0.001	0.001	0.000	0.000	0.000	0.000
42	A	61	ARG	1	0.886	0.962	21.554	0.058	0.058	0.000	0.000	0.000	0.000
43	A	62	ASP	-1	-0.928	-0.962	22.899	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	63	ALA	0	-0.105	-0.040	24.545	0.001	0.001	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.065	0.035	21.513	0.007	0.007	0.000	0.000	0.000	0.000
46	A	65	PHE	0	-0.045	-0.021	18.735	0.000	0.000	0.000	0.000	0.000	0.000
47	A	66	LYS	1	0.808	0.917	11.871	0.084	0.084	0.000	0.000	0.000	0.000
48	A	67	SER	0	-0.042	-0.043	13.790	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	68	VAL	0	-0.020	-0.007	15.920	0.002	0.002	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.726	0.806	17.928	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	70	ILE	0	-0.010	-0.006	19.784	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	71	PRO	0	0.009	0.021	22.747	0.007	0.007	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.022	-0.024	24.535	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	73	THR	0	-0.055	-0.033	26.956	0.010	0.010	0.000	0.000	0.000	0.000
55	A	74	TRP	0	-0.019	-0.045	25.427	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	75	ASP	-1	-0.853	-0.953	30.929	0.059	0.059	0.000	0.000	0.000	0.000
57	A	76	SER	0	-0.073	-0.050	33.945	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	77	HIS	1	0.834	0.922	33.357	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	78	ILE	0	-0.044	0.003	31.742	0.000	0.000	0.000	0.000	0.000	0.000
60	A	79	GLY	0	0.016	0.016	35.443	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	80	SER	0	-0.016	-0.031	37.938	0.003	0.003	0.000	0.000	0.000	0.000
62	A	81	ALA	0	0.044	0.046	38.741	0.001	0.001	0.000	0.000	0.000	0.000
63	A	82	PRO	0	-0.043	-0.039	39.408	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.803	-0.925	34.967	0.053	0.053	0.000	0.000	0.000	0.000
65	A	84	TYR	0	-0.016	0.015	34.005	0.002	0.002	0.000	0.000	0.000	0.000
66	A	85	PRO	0	-0.022	0.011	34.088	0.003	0.003	0.000	0.000	0.000	0.000
67	A	86	ILE	0	-0.005	-0.013	29.580	0.000	0.000	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.852	-0.929	33.790	0.033	0.033	0.000	0.000	0.000	0.000
69	A	88	THR	0	-0.001	-0.006	34.052	0.002	0.002	0.000	0.000	0.000	0.000
70	A	89	ASP	-1	-0.875	-0.935	34.096	0.022	0.022	0.000	0.000	0.000	0.000
71	A	90	TRP	0	-0.006	0.004	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	91	MET	0	-0.022	-0.003	28.170	0.004	0.004	0.000	0.000	0.000	0.000
73	A	92	ASN	0	-0.026	-0.020	29.607	0.001	0.001	0.000	0.000	0.000	0.000
74	A	93	ARG	1	0.736	0.836	30.674	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	94	VAL	0	0.031	0.006	25.798	0.000	0.000	0.000	0.000	0.000	0.000
76	A	95	GLU	-1	-0.841	-0.880	25.921	0.032	0.032	0.000	0.000	0.000	0.000
77	A	96	GLU	-1	-0.869	-0.917	26.176	0.018	0.018	0.000	0.000	0.000	0.000
78	A	97	VAL	0	-0.015	-0.011	25.841	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	98	THR	0	-0.011	-0.026	21.120	0.006	0.006	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.828	-0.906	22.209	0.015	0.015	0.000	0.000	0.000	0.000
81	A	100	TRP	0	-0.025	-0.008	23.643	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	101	ALA	0	0.020	0.023	20.707	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	102	LEU	0	-0.028	-0.020	17.575	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	103	GLU	-1	-0.866	-0.941	19.980	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	104	ARG	1	0.691	0.804	21.452	0.001	0.001	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.919	-0.964	16.974	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	106	PHE	0	-0.004	0.026	15.918	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	107	TYR	0	-0.019	-0.012	9.384	0.038	0.038	0.000	0.000	0.000	0.000
89	A	108	VAL	0	-0.015	-0.014	14.189	0.007	0.007	0.000	0.000	0.000	0.000
90	A	109	VAL	0	0.001	0.011	14.636	0.031	0.031	0.000	0.000	0.000	0.000
91	A	110	LEU	0	0.025	0.022	17.104	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	111	ASN	0	-0.003	-0.022	19.507	0.006	0.006	0.000	0.000	0.000	0.000
93	A	112	ILE	0	-0.011	0.020	21.719	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	113	HIS	0	0.088	0.031	24.048	0.016	0.016	0.000	0.000	0.000	0.000
95	A	114	HIS	0	0.049	0.024	26.228	0.004	0.004	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.703	-0.853	28.364	0.086	0.086	0.000	0.000	0.000	0.000
97	A	116	SER	0	-0.022	-0.006	26.587	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	117	TRP	0	0.006	-0.011	28.571	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	118	LEU	0	-0.049	-0.005	31.937	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	119	TRP	0	-0.033	-0.048	29.914	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	120	ILE	0	0.017	0.010	26.899	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	121	SER	0	0.003	0.008	30.747	0.001	0.001	0.000	0.000	0.000	0.000
103	A	122	ARG	1	0.839	0.898	32.327	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	123	MET	0	-0.018	-0.004	27.866	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.011	0.013	32.346	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	125	ASN	0	-0.121	-0.057	34.066	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	126	SER	0	-0.016	-0.013	36.056	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	127	GLN	0	0.065	0.060	31.130	0.000	0.000	0.000	0.000	0.000	0.000
109	A	128	GLN	0	-0.003	-0.003	32.818	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	GLU	-1	-0.792	-0.889	34.007	0.058	0.058	0.000	0.000	0.000	0.000
111	A	130	THR	0	-0.035	-0.018	31.378	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	131	LEU	0	0.062	0.018	26.701	0.003	0.003	0.000	0.000	0.000	0.000
113	A	132	ASP	-1	-0.866	-0.904	29.571	0.065	0.065	0.000	0.000	0.000	0.000
114	A	133	LYS	1	0.844	0.943	31.621	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	134	LEU	0	0.008	-0.001	25.367	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	135	GLY	0	0.049	0.008	26.813	0.006	0.006	0.000	0.000	0.000	0.000
117	A	136	LYS	1	0.746	0.846	27.781	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	137	VAL	0	0.003	0.017	27.431	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	138	TRP	0	0.028	-0.014	20.490	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	139	LYS	1	0.838	0.912	24.721	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	140	GLN	0	-0.052	-0.035	26.619	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	141	ILE	0	0.019	0.023	22.852	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	142	ALA	0	0.006	0.005	22.023	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	143	GLU	-1	-0.794	-0.905	22.826	0.046	0.046	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.773	0.883	25.552	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	145	PHE	0	0.029	-0.005	21.032	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	146	LYS	1	0.764	0.906	20.578	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	147	ASN	0	-0.036	-0.033	19.749	0.009	0.009	0.000	0.000	0.000	0.000
129	A	148	LYS	1	0.804	0.886	19.080	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	149	SER	0	0.039	0.014	15.472	0.010	0.010	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.798	-0.899	11.080	0.112	0.112	0.000	0.000	0.000	0.000
132	A	151	ARG	1	0.709	0.857	12.032	0.162	0.162	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.014	0.010	13.548	0.010	0.010	0.000	0.000	0.000	0.000
134	A	153	LEU	0	0.026	0.012	10.192	0.031	0.031	0.000	0.000	0.000	0.000
135	A	154	PHE	0	-0.003	-0.007	14.247	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	155	GLU	-1	-0.767	-0.863	15.668	0.274	0.274	0.000	0.000	0.000	0.000
137	A	156	ILE	0	-0.005	-0.001	17.677	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	157	VAL	0	-0.006	-0.020	20.062	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	158	ASN	0	0.019	0.036	21.409	0.026	0.026	0.000	0.000	0.000	0.000
140	A	159	GLU	-1	-0.881	-0.943	22.582	0.129	0.129	0.000	0.000	0.000	0.000
141	A	160	PRO	0	-0.023	0.003	22.547	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	161	THR	0	0.035	-0.021	25.630	0.000	0.000	0.000	0.000	0.000	0.000
143	A	162	GLY	0	-0.032	-0.013	28.912	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	MET	0	-0.058	-0.024	27.142	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	164	SER	0	0.018	0.004	29.486	0.005	0.005	0.000	0.000	0.000	0.000
146	A	165	ALA	0	0.115	0.047	24.640	0.003	0.003	0.000	0.000	0.000	0.000
147	A	166	TYR	0	0.003	0.010	24.558	0.007	0.007	0.000	0.000	0.000	0.000
148	A	167	GLN	0	-0.028	-0.030	25.733	0.004	0.004	0.000	0.000	0.000	0.000
149	A	168	MET	0	0.055	0.040	21.039	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	169	ASN	0	-0.019	-0.030	20.955	0.024	0.024	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.057	-0.022	21.626	0.006	0.006	0.000	0.000	0.000	0.000
152	A	171	LEU	0	0.000	0.006	22.792	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	ASN	0	0.002	-0.025	18.243	0.011	0.011	0.000	0.000	0.000	0.000
154	A	173	ARG	1	0.806	0.881	19.231	-0.154	-0.154	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.858	-0.926	20.441	0.115	0.115	0.000	0.000	0.000	0.000
156	A	175	MET	0	-0.049	-0.014	21.376	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	176	LEU	0	0.026	0.026	15.176	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	177	ASN	0	-0.025	-0.022	18.973	0.003	0.003	0.000	0.000	0.000	0.000
159	A	178	ILE	0	-0.052	0.001	21.355	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	179	ILE	0	0.012	0.007	17.790	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	180	ARG	1	0.742	0.843	12.573	-0.397	-0.397	0.000	0.000	0.000	0.000
162	A	181	SER	0	-0.043	-0.041	19.454	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	182	THR	0	-0.062	-0.015	21.487	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	183	GLY	0	-0.004	0.004	20.961	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	184	GLY	0	-0.006	-0.019	20.646	0.004	0.004	0.000	0.000	0.000	0.000
166	A	185	LYS	1	0.864	0.915	15.665	0.048	0.048	0.000	0.000	0.000	0.000
167	A	186	ASN	0	0.031	0.024	15.650	0.048	0.048	0.000	0.000	0.000	0.000
168	A	187	GLY	0	-0.011	0.010	16.428	0.036	0.036	0.000	0.000	0.000	0.000
169	A	188	GLN	0	-0.053	-0.038	10.613	0.015	0.015	0.000	0.000	0.000	0.000
170	A	189	ARG	1	0.789	0.896	11.085	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	190	LEU	0	0.014	0.024	6.983	0.034	0.034	0.000	0.000	0.000	0.000
172	A	191	VAL	0	-0.010	-0.008	11.016	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	192	ILE	0	0.000	-0.002	12.424	0.065	0.065	0.000	0.000	0.000	0.000
174	A	193	VAL	0	-0.012	-0.010	13.505	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	194	GLY	0	0.074	0.021	14.951	0.034	0.034	0.000	0.000	0.000	0.000
176	A	195	GLY	0	0.009	0.015	17.350	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	196	LEU	0	-0.012	-0.010	20.450	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.873	-0.928	23.382	0.129	0.129	0.000	0.000	0.000	0.000
179	A	198	ASP	-1	-0.806	-0.888	20.088	0.208	0.208	0.000	0.000	0.000	0.000
180	A	199	ASN	0	0.014	0.010	20.764	0.019	0.019	0.000	0.000	0.000	0.000
181	A	200	LYS	1	0.866	0.911	18.796	-0.187	-0.187	0.000	0.000	0.000	0.000
182	A	201	ASP	-1	-0.821	-0.910	19.546	0.196	0.196	0.000	0.000	0.000	0.000
183	A	202	GLU	-1	-0.844	-0.885	22.084	0.155	0.155	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.011	0.009	14.009	0.003	0.003	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.022	-0.014	17.280	0.014	0.014	0.000	0.000	0.000	0.000
186	A	205	HIS	0	-0.060	-0.022	19.304	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	206	SER	0	-0.095	-0.074	21.675	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	207	PHE	0	0.018	0.012	14.096	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	208	GLU	-1	-0.847	-0.891	18.404	0.161	0.161	0.000	0.000	0.000	0.000
190	A	209	PRO	0	-0.009	-0.008	13.076	0.002	0.002	0.000	0.000	0.000	0.000
191	A	210	PRO	0	-0.039	-0.022	14.627	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.966	-0.969	14.096	0.220	0.220	0.000	0.000	0.000	0.000
193	A	212	ASP	-1	-0.776	-0.873	12.074	0.420	0.420	0.000	0.000	0.000	0.000
194	A	213	ASP	-1	-0.907	-0.953	8.674	0.404	0.404	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.803	0.894	6.660	-0.314	-0.314	0.000	0.000	0.000	0.000
196	A	215	ILE	0	0.003	0.007	9.410	-0.101	-0.101	0.000	0.000	0.000	0.000
197	A	216	VAL	0	-0.039	-0.023	7.756	0.253	0.253	0.000	0.000	0.000	0.000
198	A	217	LEU	0	0.008	0.008	9.614	-0.127	-0.127	0.000	0.000	0.000	0.000
199	A	218	THR	0	-0.046	-0.046	11.892	0.008	0.008	0.000	0.000	0.000	0.000
200	A	219	TYR	0	-0.046	-0.044	14.510	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	220	HIS	1	0.832	0.925	17.859	-0.174	-0.174	0.000	0.000	0.000	0.000
202	A	221	TYR	0	-0.097	-0.087	20.202	0.003	0.003	0.000	0.000	0.000	0.000
203	A	222	TYR	0	0.031	-0.017	22.163	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	223	SER	0	0.000	0.024	25.159	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	224	PRO	0	-0.014	-0.001	26.558	0.004	0.004	0.000	0.000	0.000	0.000
206	A	225	TRP	0	0.070	0.027	29.115	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.800	-0.902	31.136	0.089	0.089	0.000	0.000	0.000	0.000
208	A	227	TYR	0	0.013	0.014	29.540	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	228	VAL	0	-0.015	0.006	27.716	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	229	SER	0	0.052	0.024	31.119	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	230	ASN	0	-0.092	-0.057	34.014	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	231	TRP	0	0.024	0.006	36.690	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	232	TRP	0	-0.011	-0.027	36.780	0.003	0.003	0.000	0.000	0.000	0.000
214	A	233	GLY	0	0.021	0.016	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.766	0.876	32.093	-0.097	-0.097	0.000	0.000	0.000	0.000
216	A	235	THR	0	-0.019	-0.023	36.360	0.004	0.004	0.000	0.000	0.000	0.000
217	A	236	THR	0	-0.087	-0.051	35.173	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	TRP	0	0.041	0.021	25.790	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.006	-0.006	30.068	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	SER	0	-0.105	-0.063	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	240	ALA	0	0.014	-0.014	29.793	0.006	0.006	0.000	0.000	0.000	0.000
222	A	241	ALA	0	0.005	0.005	28.975	0.007	0.007	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.683	-0.809	28.886	0.102	0.102	0.000	0.000	0.000	0.000
224	A	243	ILE	0	-0.027	-0.011	24.787	0.009	0.009	0.000	0.000	0.000	0.000
225	A	244	SER	0	-0.087	-0.060	24.380	0.014	0.014	0.000	0.000	0.000	0.000
226	A	245	GLU	-1	-0.894	-0.950	24.239	0.136	0.136	0.000	0.000	0.000	0.000
227	A	246	MET	0	-0.022	0.016	21.726	0.012	0.012	0.000	0.000	0.000	0.000
228	A	247	GLU	-1	-0.771	-0.858	18.824	0.287	0.287	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.932	-0.952	19.678	0.176	0.176	0.000	0.000	0.000	0.000
230	A	249	ASP	-1	-0.790	-0.869	21.336	0.186	0.186	0.000	0.000	0.000	0.000
231	A	250	ILE	0	-0.010	-0.008	15.473	0.015	0.015	0.000	0.000	0.000	0.000
232	A	251	LYS	1	0.863	0.915	15.727	-0.231	-0.231	0.000	0.000	0.000	0.000
233	A	252	PRO	0	0.020	-0.002	15.395	0.034	0.034	0.000	0.000	0.000	0.000
234	A	253	VAL	0	0.041	0.020	12.982	0.008	0.008	0.000	0.000	0.000	0.000
235	A	254	TYR	0	-0.006	-0.016	8.506	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.870	-0.918	11.088	0.320	0.320	0.000	0.000	0.000	0.000
237	A	256	LYS	1	0.792	0.914	13.726	-0.282	-0.282	0.000	0.000	0.000	0.000
238	A	257	PHE	0	-0.002	-0.010	10.357	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	258	VAL	0	0.022	0.027	6.649	0.034	0.034	0.000	0.000	0.000	0.000
240	A	259	ARG	1	0.763	0.866	6.219	-0.223	-0.223	0.000	0.000	0.000	0.000
241	A	260	GLU	-1	-0.906	-0.940	7.743	0.320	0.320	0.000	0.000	0.000	0.000
242	A	261	GLY	0	-0.016	-0.003	4.994	-0.088	-0.088	0.000	0.000	0.000	0.000
243	A	262	TYR	0	0.013	0.001	4.108	-0.076	0.149	0.000	-0.045	-0.181	0.000
244	A	263	PRO	0	-0.004	-0.005	3.344	-0.427	-0.162	0.023	-0.046	-0.241	0.000
245	A	264	VAL	0	0.008	0.003	5.787	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	265	ILE	0	0.008	0.002	9.462	0.006	0.006	0.000	0.000	0.000	0.000
247	A	266	ILE	0	-0.007	0.019	12.258	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	267	GLY	0	0.035	0.019	15.668	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	268	GLU	-1	-0.782	-0.873	17.588	0.124	0.124	0.000	0.000	0.000	0.000
250	A	269	TYR	0	0.025	0.015	18.918	0.009	0.009	0.000	0.000	0.000	0.000
251	A	270	GLY	0	0.025	0.014	22.136	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	271	THR	0	-0.033	-0.014	25.265	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	272	LEU	0	-0.014	-0.005	28.009	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	273	GLY	0	0.029	0.005	31.412	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	274	ALA	0	-0.060	-0.010	32.233	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	275	ASN	0	0.017	-0.003	33.545	0.002	0.002	0.000	0.000	0.000	0.000
257	A	276	GLU	-1	-0.846	-0.887	35.687	0.061	0.061	0.000	0.000	0.000	0.000
258	A	277	LYS	1	0.879	0.939	33.801	-0.038	-0.038	0.000	0.000	0.000	0.000
259	A	278	HIS	0	0.007	0.006	32.375	0.007	0.007	0.000	0.000	0.000	0.000
260	A	279	SER	0	-0.002	-0.034	31.372	0.006	0.006	0.000	0.000	0.000	0.000
261	A	280	LYS	1	0.887	0.954	29.300	-0.059	-0.059	0.000	0.000	0.000	0.000
262	A	281	TRP	0	-0.037	-0.046	28.042	0.006	0.006	0.000	0.000	0.000	0.000
263	A	282	LEU	0	0.021	0.012	26.634	0.007	0.007	0.000	0.000	0.000	0.000
264	A	283	TYR	0	0.006	-0.005	25.086	0.013	0.013	0.000	0.000	0.000	0.000
265	A	284	HIS	0	0.011	-0.006	23.481	0.017	0.017	0.000	0.000	0.000	0.000
266	A	285	ASP	-1	-0.781	-0.876	21.895	0.144	0.144	0.000	0.000	0.000	0.000
267	A	286	THR	0	-0.050	-0.034	21.100	0.016	0.016	0.000	0.000	0.000	0.000
268	A	287	PHE	0	0.082	0.019	18.698	0.024	0.024	0.000	0.000	0.000	0.000
269	A	288	VAL	0	-0.019	0.001	17.077	0.032	0.032	0.000	0.000	0.000	0.000
270	A	289	ARG	1	0.830	0.893	16.253	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	290	LEU	0	-0.046	-0.016	15.934	0.047	0.047	0.000	0.000	0.000	0.000
272	A	291	ALA	0	0.024	0.014	14.404	0.053	0.053	0.000	0.000	0.000	0.000
273	A	292	HIS	0	0.002	0.004	11.701	0.142	0.142	0.000	0.000	0.000	0.000
274	A	293	LYS	1	0.776	0.884	10.995	-0.162	-0.162	0.000	0.000	0.000	0.000
275	A	294	TYR	0	-0.110	-0.085	10.994	0.061	0.061	0.000	0.000	0.000	0.000
276	A	295	GLN	0	-0.015	-0.016	5.288	0.842	0.842	0.000	0.000	0.000	0.000
277	A	296	MET	0	0.005	0.036	8.207	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	297	VAL	0	0.031	0.009	9.400	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	298	PRO	0	0.008	0.017	11.904	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.062	-0.028	15.288	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	300	TRP	0	-0.022	-0.025	17.782	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	301	TRP	0	0.020	0.004	21.410	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	302	ASP	-1	-0.727	-0.871	24.316	0.062	0.062	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.019	-0.005	27.301	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	304	GLY	0	0.034	0.031	30.134	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	305	ASN	0	-0.027	-0.015	31.599	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	306	ASP	-1	-0.825	-0.892	29.725	0.080	0.080	0.000	0.000	0.000	0.000
288	A	307	GLN	0	-0.040	-0.020	27.258	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	308	PHE	0	-0.027	-0.025	28.290	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	309	ASP	-1	-0.828	-0.907	30.341	0.036	0.036	0.000	0.000	0.000	0.000
291	A	310	ARG	1	0.860	0.911	28.688	-0.064	-0.064	0.000	0.000	0.000	0.000
292	A	311	ALA	0	-0.067	-0.024	32.982	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.931	-0.975	36.682	0.016	0.016	0.000	0.000	0.000	0.000
294	A	313	ARG	1	0.782	0.875	31.714	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	314	GLN	0	-0.043	-0.019	32.733	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	315	TRP	0	0.029	0.009	25.067	0.005	0.005	0.000	0.000	0.000	0.000
297	A	316	ARG	1	0.836	0.911	31.685	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	317	ASP	-1	-0.790	-0.872	31.094	0.059	0.059	0.000	0.000	0.000	0.000
299	A	318	PRO	0	0.032	0.005	30.053	0.004	0.004	0.000	0.000	0.000	0.000
300	A	319	VAL	0	-0.017	0.006	28.815	0.001	0.001	0.000	0.000	0.000	0.000
301	A	320	VAL	0	-0.002	-0.008	26.384	0.004	0.004	0.000	0.000	0.000	0.000
302	A	321	LYS	1	0.806	0.921	24.688	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	322	GLU	-1	-0.838	-0.928	23.967	0.032	0.032	0.000	0.000	0.000	0.000
304	A	323	ILE	0	-0.055	-0.025	23.414	0.003	0.003	0.000	0.000	0.000	0.000
305	A	324	VAL	0	0.043	0.024	19.898	0.013	0.013	0.000	0.000	0.000	0.000
306	A	325	ILE	0	-0.054	-0.008	19.303	0.013	0.013	0.000	0.000	0.000	0.000
307	A	326	GLN	0	-0.022	-0.006	18.965	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	327	ALA	0	0.037	0.021	18.222	0.010	0.010	0.000	0.000	0.000	0.000
309	A	328	GLY	0	0.018	0.011	15.573	0.040	0.040	0.000	0.000	0.000	0.000
310	A	329	ARG	1	0.802	0.897	14.161	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	330	GLY	0	0.032	0.025	14.545	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	331	VAL	0	-0.095	-0.045	15.294	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	332	PRO	0	0.004	-0.006	19.011	0.001	0.001	0.000	0.000	0.000	0.000
314	A	333	ASN	0	0.016	0.017	21.477	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	334	ALA	0	-0.032	0.008	24.764	0.006	0.006	0.000	0.000	0.000	0.000
316	A	335	ILE	0	-0.003	-0.002	26.779	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	336	ILE	0	-0.028	-0.008	30.156	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	337	LYS	1	0.847	0.940	34.001	-0.065	-0.065	0.000	0.000	0.000	0.000
319	A	338	PRO	0	0.027	0.004	36.645	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	339	ALA	0	0.093	0.034	35.297	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	340	ASP	-1	-0.794	-0.895	37.327	0.040	0.040	0.000	0.000	0.000	0.000
322	A	341	LEU	0	-0.008	-0.006	40.955	0.001	0.001	0.000	0.000	0.000	0.000
323	A	342	PHE	0	0.000	-0.007	42.763	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	343	ILE	0	-0.013	-0.002	46.799	0.000	0.000	0.000	0.000	0.000	0.000
325	A	344	LYS	1	0.820	0.896	50.210	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	345	LYS	1	0.868	0.897	53.447	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	346	GLY	0	-0.012	-0.003	56.358	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	GLN	0	-0.024	0.004	52.095	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	SER	0	0.003	-0.002	56.249	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	349	ILE	0	-0.010	-0.002	52.464	0.001	0.001	0.000	0.000	0.000	0.000
331	A	350	SER	0	-0.022	-0.022	50.801	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	351	ASP	-1	-0.799	-0.906	49.048	0.020	0.020	0.000	0.000	0.000	0.000
333	A	352	GLN	0	-0.044	-0.006	45.629	0.002	0.002	0.000	0.000	0.000	0.000
334	A	353	THR	0	0.016	0.011	41.619	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	354	VAL	0	-0.038	-0.014	37.799	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	ASP	-1	-0.881	-0.930	36.712	0.045	0.045	0.000	0.000	0.000	0.000
337	A	356	ILE	0	-0.026	-0.029	31.897	0.001	0.001	0.000	0.000	0.000	0.000
338	A	357	GLN	0	0.008	0.003	29.668	0.002	0.002	0.000	0.000	0.000	0.000
339	A	358	LEU	0	-0.005	-0.012	29.017	0.005	0.005	0.000	0.000	0.000	0.000
340	A	359	ASN	0	-0.040	-0.022	24.164	0.006	0.006	0.000	0.000	0.000	0.000
341	A	360	GLY	0	0.029	0.019	24.013	0.010	0.010	0.000	0.000	0.000	0.000
342	A	361	ASN	0	-0.076	-0.038	24.408	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	362	VAL	0	0.009	-0.011	27.141	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	LEU	0	0.016	0.011	30.744	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	364	THR	0	-0.020	-0.017	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	365	GLY	0	0.027	0.021	34.837	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	366	ILE	0	-0.005	0.003	36.851	0.003	0.003	0.000	0.000	0.000	0.000
348	A	367	TYR	0	0.008	0.013	37.034	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	368	GLN	0	0.006	0.004	40.357	0.004	0.004	0.000	0.000	0.000	0.000
350	A	369	LYS	1	0.932	0.955	39.925	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	370	SER	0	0.031	-0.005	39.347	0.000	0.000	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.904	-0.922	41.092	0.000	0.000	0.000	0.000	0.000	0.000
353	A	372	PRO	0	-0.027	-0.002	41.669	0.002	0.002	0.000	0.000	0.000	0.000
354	A	373	LEU	0	-0.015	-0.015	42.926	0.000	0.000	0.000	0.000	0.000	0.000
355	A	374	LYS	1	0.938	0.968	44.105	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	375	GLU	-1	-0.842	-0.893	41.116	0.016	0.016	0.000	0.000	0.000	0.000
357	A	376	GLY	0	-0.019	-0.007	45.167	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	377	SER	0	-0.088	-0.067	48.042	0.000	0.000	0.000	0.000	0.000	0.000
359	A	378	ASP	-1	-0.800	-0.884	46.905	0.012	0.012	0.000	0.000	0.000	0.000
360	A	379	TYR	0	-0.015	-0.044	40.740	0.002	0.002	0.000	0.000	0.000	0.000
361	A	380	THR	0	-0.033	-0.015	44.420	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	381	VAL	0	0.042	0.021	38.197	0.002	0.002	0.000	0.000	0.000	0.000
363	A	382	ASP	-1	-0.748	-0.849	38.639	0.035	0.035	0.000	0.000	0.000	0.000
364	A	383	ASN	0	-0.035	-0.034	39.672	0.001	0.001	0.000	0.000	0.000	0.000
365	A	384	ALA	0	-0.034	-0.009	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	385	GLY	0	-0.001	0.007	34.852	0.003	0.003	0.000	0.000	0.000	0.000
367	A	386	LYS	1	0.927	0.958	34.126	-0.047	-0.047	0.000	0.000	0.000	0.000
368	A	387	THR	0	-0.041	-0.035	35.624	0.003	0.003	0.000	0.000	0.000	0.000
369	A	388	VAL	0	-0.010	0.000	38.295	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	389	SER	0	-0.036	-0.028	40.970	0.002	0.002	0.000	0.000	0.000	0.000
371	A	390	ILE	0	0.013	-0.002	41.852	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	391	LYS	1	0.889	0.955	45.712	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	392	ALA	0	0.040	0.013	49.450	0.000	0.000	0.000	0.000	0.000	0.000
374	A	393	SER	0	-0.019	-0.013	52.233	0.000	0.000	0.000	0.000	0.000	0.000
375	A	394	CYS	0	-0.028	-0.001	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	395	LEU	0	0.038	0.016	46.511	0.000	0.000	0.000	0.000	0.000	0.000
377	A	396	ALA	0	-0.022	-0.018	50.043	0.000	0.000	0.000	0.000	0.000	0.000
378	A	397	LYS	1	0.813	0.894	49.733	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	398	LEU	0	-0.008	-0.002	46.068	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	399	LEU	0	-0.008	0.009	49.727	0.001	0.001	0.000	0.000	0.000	0.000
381	A	400	ASN	0	-0.036	-0.028	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	401	GLY	0	0.055	0.017	52.833	0.001	0.001	0.000	0.000	0.000	0.000
383	A	402	ALA	0	0.024	0.036	54.952	0.000	0.000	0.000	0.000	0.000	0.000
384	A	403	GLY	0	0.016	0.001	55.322	0.001	0.001	0.000	0.000	0.000	0.000
385	A	404	GLN	0	-0.040	-0.010	53.827	0.000	0.000	0.000	0.000	0.000	0.000
386	A	405	PRO	0	-0.013	-0.018	52.635	0.000	0.000	0.000	0.000	0.000	0.000
387	A	406	GLY	0	0.022	0.018	48.834	0.000	0.000	0.000	0.000	0.000	0.000
388	A	407	VAL	0	0.014	0.003	43.387	0.000	0.000	0.000	0.000	0.000	0.000
389	A	408	LYS	1	0.749	0.881	46.497	-0.020	-0.020	0.000	0.000	0.000	0.000
390	A	409	ALA	0	0.015	0.005	45.644	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	410	GLN	0	-0.045	-0.034	39.076	0.000	0.000	0.000	0.000	0.000	0.000
392	A	411	LEU	0	-0.043	-0.012	40.487	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	412	THR	0	0.037	0.010	34.738	0.004	0.004	0.000	0.000	0.000	0.000
394	A	413	PHE	0	0.018	-0.003	34.600	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	414	THR	0	0.037	0.007	32.518	0.003	0.003	0.000	0.000	0.000	0.000
396	A	415	PHE	0	0.019	-0.006	28.879	0.002	0.002	0.000	0.000	0.000	0.000
397	A	416	HIS	0	-0.025	-0.014	27.603	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	417	LYS	1	0.910	0.960	21.038	-0.026	-0.026	0.000	0.000	0.000	0.000
399	A	418	GLY	0	0.083	0.050	23.400	0.005	0.005	0.000	0.000	0.000	0.000
400	A	419	ALA	0	-0.026	-0.005	24.388	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	420	SER	0	-0.031	-0.016	26.616	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	421	GLN	0	0.028	0.017	29.693	0.007	0.007	0.000	0.000	0.000	0.000
403	A	422	VAL	0	-0.002	0.000	32.563	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	423	MET	0	-0.011	0.016	35.852	0.004	0.004	0.000	0.000	0.000	0.000
405	A	424	ASP	-1	-0.801	-0.894	38.891	0.032	0.032	0.000	0.000	0.000	0.000
406	A	425	ILE	0	-0.019	-0.007	41.653	0.001	0.001	0.000	0.000	0.000	0.000
407	A	426	ILE	0	-0.026	-0.014	42.955	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	427	LEU	0	0.008	0.028	47.028	0.000	0.000	0.000	0.000	0.000	0.000
409	A	428	TYR	0	0.025	0.005	49.534	0.000	0.000	0.000	0.000	0.000	0.000
410	A	429	ASP	-1	-0.802	-0.901	51.600	0.021	0.021	0.000	0.000	0.000	0.000
411	A	430	ASP	-1	-0.794	-0.866	53.666	0.026	0.026	0.000	0.000	0.000	0.000
412	A	431	PRO	0	0.018	0.039	52.592	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	432	LYS	1	0.774	0.875	54.627	-0.023	-0.023	0.000	0.000	0.000	0.000
414	A	433	LEU	0	0.054	0.020	54.451	0.000	0.000	0.000	0.000	0.000	0.000
415	A	434	GLU	-1	-0.859	-0.911	58.105	0.023	0.023	0.000	0.000	0.000	0.000
416	A	435	LYS	1	0.804	0.894	60.012	-0.024	-0.024	0.000	0.000	0.000	0.000
417	A	436	SER	0	0.049	0.030	59.300	0.001	0.001	0.000	0.000	0.000	0.000
418	A	437	GLU	-1	-0.834	-0.904	60.322	0.024	0.024	0.000	0.000	0.000	0.000
419	A	438	PHE	0	0.031	0.027	58.096	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	439	THR	0	-0.012	-0.011	61.224	0.000	0.000	0.000	0.000	0.000	0.000
421	A	440	ILE	0	0.026	0.025	58.359	0.000	0.000	0.000	0.000	0.000	0.000
422	A	441	SER	0	0.017	0.014	61.683	0.000	0.000	0.000	0.000	0.000	0.000
423	A	442	GLN	0	0.037	0.006	59.910	0.000	0.000	0.000	0.000	0.000	0.000
424	A	443	SER	0	-0.038	-0.014	60.006	0.001	0.001	0.000	0.000	0.000	0.000
425	A	444	ALA	0	-0.041	-0.022	61.321	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	445	ILE	0	-0.039	-0.006	54.962	0.000	0.000	0.000	0.000	0.000	0.000
427	A	446	SER	0	0.015	-0.001	55.479	0.001	0.001	0.000	0.000	0.000	0.000
428	A	447	GLY	0	0.009	0.009	52.467	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	448	ASP	-1	-0.782	-0.889	48.343	0.039	0.039	0.000	0.000	0.000	0.000
430	A	449	LEU	0	-0.048	-0.016	51.663	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	450	LYS	1	0.834	0.902	52.825	-0.026	-0.026	0.000	0.000	0.000	0.000
432	A	451	ILE	0	-0.052	-0.021	52.779	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	452	PRO	0	-0.040	-0.020	53.823	0.001	0.001	0.000	0.000	0.000	0.000
434	A	453	ALA	0	0.038	0.009	52.836	0.000	0.000	0.000	0.000	0.000	0.000
435	A	454	SER	0	0.016	0.015	53.726	0.000	0.000	0.000	0.000	0.000	0.000
436	A	455	LEU	0	0.023	0.003	48.608	0.000	0.000	0.000	0.000	0.000	0.000
437	A	456	ASN	0	-0.084	-0.040	51.388	0.000	0.000	0.000	0.000	0.000	0.000
438	A	457	GLY	0	0.058	0.011	48.976	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	458	THR	0	-0.069	-0.042	47.471	0.001	0.001	0.000	0.000	0.000	0.000
440	A	459	LYS	1	0.842	0.916	40.513	-0.040	-0.040	0.000	0.000	0.000	0.000
441	A	460	LEU	0	0.033	0.019	44.226	0.000	0.000	0.000	0.000	0.000	0.000
442	A	461	ALA	0	-0.057	-0.006	41.797	0.002	0.002	0.000	0.000	0.000	0.000
443	A	462	THR	0	0.032	-0.002	41.620	0.003	0.003	0.000	0.000	0.000	0.000
444	A	463	VAL	0	0.003	0.012	43.918	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	464	LYS	1	0.805	0.902	46.321	-0.039	-0.039	0.000	0.000	0.000	0.000
446	A	465	GLY	0	0.022	-0.002	48.982	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	466	VAL	0	-0.036	-0.009	51.800	0.001	0.001	0.000	0.000	0.000	0.000
448	A	467	VAL	0	0.052	0.029	54.609	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	468	ASP	-1	-0.756	-0.865	57.654	0.029	0.029	0.000	0.000	0.000	0.000
450	A	469	SER	0	-0.066	-0.039	60.744	0.000	0.000	0.000	0.000	0.000	0.000
451	A	470	THR	0	-0.071	-0.041	58.491	0.000	0.000	0.000	0.000	0.000	0.000
452	A	471	GLY	0	0.008	0.015	57.722	0.000	0.000	0.000	0.000	0.000	0.000
453	A	472	ARG	1	0.811	0.870	54.357	-0.035	-0.035	0.000	0.000	0.000	0.000
454	A	473	PRO	0	0.023	0.009	49.739	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	474	VAL	0	-0.011	-0.004	51.921	0.000	0.000	0.000	0.000	0.000	0.000
456	A	475	LEU	0	0.021	0.019	46.227	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	476	GLU	-1	-0.795	-0.854	48.407	0.041	0.041	0.000	0.000	0.000	0.000
458	A	477	GLU	-1	-0.857	-0.928	49.571	0.040	0.040	0.000	0.000	0.000	0.000
459	A	478	VAL	0	-0.062	-0.025	43.892	0.001	0.001	0.000	0.000	0.000	0.000
460	A	479	TRP	0	-0.011	0.002	40.185	0.003	0.003	0.000	0.000	0.000	0.000
461	A	480	SER	0	-0.018	-0.009	45.377	0.000	0.000	0.000	0.000	0.000	0.000
462	A	481	TRP	0	-0.013	0.007	40.581	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	482	THR	0	0.003	-0.003	43.447	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	483	PRO	0	0.014	0.009	46.707	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	484	TYR	0	-0.110	-0.073	44.131	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	485	LEU	0	-0.023	-0.017	44.880	0.001	0.001	0.000	0.000	0.000	0.000
467	A	486	ASN	0	-0.001	-0.022	40.098	0.002	0.002	0.000	0.000	0.000	0.000
468	A	487	TYR	0	0.018	0.008	37.440	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	488	ASP	-1	-0.841	-0.913	39.057	0.057	0.057	0.000	0.000	0.000	0.000
470	A	489	GLU	-1	-0.802	-0.878	40.400	0.059	0.059	0.000	0.000	0.000	0.000
471	A	490	ASP	-1	-0.798	-0.905	42.160	0.051	0.051	0.000	0.000	0.000	0.000
472	A	491	PHE	0	-0.020	-0.021	41.964	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	492	TYR	0	-0.045	-0.035	43.218	0.002	0.002	0.000	0.000	0.000	0.000
474	A	493	GLU	-1	-0.937	-0.977	44.179	0.035	0.035	0.000	0.000	0.000	0.000
475	A	494	LYS	1	0.908	0.961	44.414	-0.033	-0.033	0.000	0.000	0.000	0.000
476	A	495	ASP	-1	-0.883	-0.943	46.422	0.029	0.029	0.000	0.000	0.000	0.000
477	A	496	GLY	0	-0.027	-0.005	48.103	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	497	ASP	-1	-0.817	-0.885	49.882	0.027	0.027	0.000	0.000	0.000	0.000
479	A	498	LEU	0	0.014	-0.002	48.796	0.002	0.002	0.000	0.000	0.000	0.000
480	A	499	TYR	0	-0.023	-0.035	47.921	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	500	LEU	0	-0.015	0.002	48.429	0.002	0.002	0.000	0.000	0.000	0.000
482	A	501	LYS	1	0.808	0.906	42.325	-0.052	-0.052	0.000	0.000	0.000	0.000
483	A	502	GLU	-1	-0.837	-0.930	48.392	0.036	0.036	0.000	0.000	0.000	0.000
484	A	503	ARG	1	0.824	0.900	43.143	-0.056	-0.056	0.000	0.000	0.000	0.000
485	A	504	VAL	0	0.034	0.019	48.108	0.000	0.000	0.000	0.000	0.000	0.000
486	A	505	LEU	0	-0.021	-0.014	50.237	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	506	LYS	1	0.785	0.898	51.822	-0.036	-0.036	0.000	0.000	0.000	0.000
488	A	507	TYR	0	-0.006	0.006	47.699	0.000	0.000	0.000	0.000	0.000	0.000
489	A	508	LEU	0	-0.026	-0.008	53.478	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	509	LYS	1	0.825	0.904	54.545	-0.039	-0.039	0.000	0.000	0.000	0.000
491	A	510	SER	0	-0.026	-0.028	59.229	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	511	ASP	-1	-0.801	-0.896	59.970	0.027	0.027	0.000	0.000	0.000	0.000
493	A	512	SER	0	-0.026	-0.011	56.564	0.001	0.001	0.000	0.000	0.000	0.000
494	A	513	THR	0	-0.045	-0.042	56.801	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	514	PHE	0	0.013	0.006	51.254	0.001	0.001	0.000	0.000	0.000	0.000
496	A	515	THR	0	-0.048	-0.038	50.325	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	516	PHE	0	0.030	0.017	48.402	0.002	0.002	0.000	0.000	0.000	0.000
498	A	517	GLU	-1	-0.753	-0.841	46.427	0.044	0.044	0.000	0.000	0.000	0.000
499	A	518	LEU	0	0.001	-0.008	46.063	0.001	0.001	0.000	0.000	0.000	0.000
500	A	519	TRP	0	-0.014	0.012	39.382	0.001	0.001	0.000	0.000	0.000	0.000
501	A	520	PRO	0	0.026	-0.009	45.031	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	521	LYS	1	0.948	0.949	44.124	-0.050	-0.050	0.000	0.000	0.000	0.000
503	A	522	GLY	0	-0.021	-0.006	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	523	VAL	0	-0.026	0.000	49.489	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	524	GLU	-1	-0.781	-0.883	49.595	0.039	0.039	0.000	0.000	0.000	0.000
506	A	525	ALA	0	-0.015	-0.003	51.727	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	526	VAL	0	0.000	0.007	53.549	0.001	0.001	0.000	0.000	0.000	0.000
508	A	527	VAL	0	-0.016	-0.015	54.948	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	528	LYS	1	0.764	0.882	56.757	-0.026	-0.026	0.000	0.000	0.000	0.000
510	A	529	VAL	0	0.011	-0.006	56.299	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	530	LYS	1	0.862	0.915	59.531	-0.023	-0.023	0.000	0.000	0.000	0.000
512	A	531	ILE	0	-0.032	-0.006	58.825	0.000	0.000	0.000	0.000	0.000	0.000
513	A	532	THR	0	-0.025	-0.019	62.870	-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:20:THR)