FMO DATABASE

FMODB ID: QNNLY

Calculation Name: 4NLE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NLE

Chain ID: A

ChEMBL ID:

UniProt ID: A0R4I6

Base Structure: X-ray

Registration Date: 2023-09-27

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	468
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7671440.749841
FMO2-HF: Nuclear repulsion	7492909.249687
FMO2-HF: Total energy	-178531.500154
FMO2-MP2: Total energy	-179053.585729

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-1.081	0.416	-0.01	-0.557	-0.931	0.003

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.015

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	6	PRO	0	0.021	0.030	3.868	-1.114	0.383	-0.010	-0.557	-0.931	0.003
4	A	7	ASN	0	0.015	-0.016	5.452	0.840	0.840	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.002	-0.012	8.832	0.064	0.064	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.002	0.005	11.179	0.088	0.088	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.063	0.022	11.213	0.060	0.060	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.067	-0.036	7.727	-0.406	-0.406	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.875	0.939	11.145	0.887	0.887	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.017	-0.005	14.206	0.086	0.086	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.014	0.028	16.141	0.050	0.050	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.055	0.004	17.454	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.880	-0.953	17.723	-0.415	-0.415	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.870	-0.928	18.686	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.011	0.010	18.303	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.026	-0.026	13.241	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.001	0.006	15.375	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.020	0.010	17.717	0.007	0.007	0.000	0.000	0.000	0.000
19	A	22	TRP	0	-0.032	-0.026	15.302	0.021	0.021	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.039	-0.008	13.206	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	24	PRO	0	-0.005	-0.020	10.426	0.050	0.050	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.835	-0.934	13.145	-0.311	-0.311	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.020	0.023	16.005	0.040	0.040	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.854	0.939	16.832	0.272	0.272	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.016	-0.008	15.942	0.031	0.031	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.020	0.007	19.045	0.025	0.025	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.009	-0.002	21.566	0.018	0.018	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.864	-0.942	19.985	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.848	0.934	20.431	0.112	0.112	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.832	0.895	24.953	0.139	0.139	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.000	0.014	26.809	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	TRP	0	-0.016	-0.037	23.026	0.008	0.008	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.034	0.013	28.827	0.008	0.008	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.047	0.003	31.099	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.031	0.007	31.963	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.024	-0.008	32.960	0.005	0.005	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.841	0.892	32.232	0.076	0.076	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.006	0.011	36.827	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.012	-0.044	35.398	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.036	-0.008	39.067	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.849	-0.905	40.861	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.037	-0.009	41.350	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.030	-0.012	43.862	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.041	-0.015	39.088	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.021	-0.023	41.344	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.015	0.009	40.398	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.024	-0.002	38.280	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.872	-0.951	39.414	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.011	0.003	38.466	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.067	-0.041	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.006	0.011	33.316	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.817	-0.920	32.828	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.810	-0.894	32.257	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.003	-0.013	28.528	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.860	-0.918	28.252	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.836	0.914	29.122	0.062	0.062	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.034	-0.018	25.049	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.016	0.013	23.895	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.836	-0.914	22.230	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.048	-0.008	20.783	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.017	-0.011	15.407	0.008	0.008	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.803	-0.886	14.752	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.022	-0.008	10.491	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.963	-0.970	10.499	0.075	0.075	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.058	-0.044	11.940	0.027	0.027	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.008	-0.003	14.296	0.010	0.010	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.038	0.014	10.482	0.013	0.013	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.060	-0.029	12.523	0.031	0.031	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.892	0.946	14.355	0.035	0.035	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.886	-0.928	13.873	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.903	0.962	9.890	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.014	0.013	15.901	0.014	0.014	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.070	-0.052	19.259	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.880	0.939	18.416	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	78	HIS	0	0.033	-0.014	20.236	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.823	-0.887	17.153	-0.104	-0.104	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.024	0.019	18.627	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.965	0.973	21.529	0.024	0.024	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.024	-0.001	18.318	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.872	0.906	16.554	0.161	0.161	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.055	-0.014	20.052	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.899	-0.939	19.287	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.781	-0.916	22.628	-0.081	-0.081	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.020	-0.023	24.431	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.042	-0.005	21.476	0.015	0.015	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.050	-0.012	25.776	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.047	0.021	28.470	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.007	-0.007	30.400	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.003	0.001	30.475	0.004	0.004	0.000	0.000	0.000	0.000
90	A	93	HIS	1	0.738	0.852	30.541	0.033	0.033	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.881	-0.931	30.377	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	95	HIS	0	0.044	0.023	31.478	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.060	0.051	27.270	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	HIS	0	-0.020	-0.008	27.646	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.839	0.915	30.274	0.042	0.042	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.063	0.031	34.034	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.001	0.025	29.160	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.008	0.005	29.477	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	SER	0	0.011	-0.018	23.654	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.823	0.911	24.701	0.077	0.077	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.709	-0.825	27.272	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.010	0.038	23.454	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.015	-0.040	21.470	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.733	-0.841	23.499	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	108	ASN	0	0.007	-0.026	25.771	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.026	0.021	21.692	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.815	-0.888	20.177	-0.207	-0.207	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.001	-0.009	22.955	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.008	0.019	25.436	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLN	0	0.005	-0.011	17.725	0.011	0.011	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.003	0.012	22.845	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.897	0.947	24.563	0.128	0.128	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.002	-0.014	23.819	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	SER	0	0.021	-0.005	22.011	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.018	-0.015	24.149	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.787	-0.874	27.528	-0.126	-0.126	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.038	0.002	22.524	0.004	0.004	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.008	-0.009	24.577	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.019	0.013	26.937	0.008	0.008	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.026	-0.011	29.072	0.009	0.009	0.000	0.000	0.000	0.000
121	A	124	HIS	1	0.841	0.889	23.683	0.247	0.247	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.043	0.009	29.009	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.010	-0.007	31.369	0.009	0.009	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.010	0.019	31.526	0.008	0.008	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.029	-0.003	30.308	0.005	0.005	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.000	-0.010	33.256	0.007	0.007	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.008	0.022	36.573	0.007	0.007	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.839	0.892	33.582	0.132	0.132	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.046	-0.017	35.250	0.005	0.005	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.025	0.007	38.086	0.006	0.006	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.851	-0.915	38.676	-0.101	-0.101	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.787	0.890	35.796	0.114	0.114	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.031	-0.019	41.060	0.005	0.005	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.006	-0.001	43.589	0.005	0.005	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.035	-0.013	43.116	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	TYR	0	0.001	-0.006	40.496	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.794	0.866	46.162	0.057	0.057	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.795	-0.882	48.742	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.032	-0.003	45.647	0.002	0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.020	-0.019	48.749	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.022	-0.004	44.124	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.033	0.023	49.218	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.033	0.020	47.982	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.740	0.835	44.635	0.058	0.058	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.013	0.012	47.000	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	HIS	0	0.014	-0.009	45.987	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.003	0.002	42.001	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.036	0.042	44.982	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.001	-0.008	48.448	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.012	0.000	50.312	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	GLN	0	0.033	0.003	52.279	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.002	0.008	51.985	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	THR	0	0.007	0.001	47.804	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.015	-0.001	48.710	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.013	-0.005	41.380	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.034	0.030	43.678	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.959	0.977	44.513	0.061	0.061	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.816	0.912	41.586	0.067	0.067	0.000	0.000	0.000	0.000
159	A	162	PHE	0	0.031	0.010	36.950	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.063	0.029	40.371	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.041	-0.040	42.327	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.037	0.022	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.000	0.011	37.633	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.924	-0.965	39.118	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.870	-0.928	36.449	-0.105	-0.105	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.015	-0.037	33.484	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.020	0.016	35.896	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.004	0.004	38.557	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.025	-0.006	33.724	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.006	0.001	32.692	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.030	-0.007	35.266	0.001	0.001	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.814	0.917	32.953	0.111	0.111	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.029	-0.022	29.583	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.743	0.849	33.408	0.114	0.114	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.908	-0.967	35.865	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.100	-0.039	30.135	0.003	0.003	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.030	-0.018	31.107	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.856	-0.929	33.539	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.788	0.882	35.173	0.101	0.101	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.016	-0.012	28.072	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.010	0.004	33.433	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.014	0.017	30.281	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	ARG	1	0.759	0.859	29.865	0.085	0.085	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.053	0.038	32.379	0.007	0.007	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.055	-0.039	32.683	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.807	0.881	33.751	0.068	0.068	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.074	0.050	33.602	0.004	0.004	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.065	-0.054	31.912	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	MET	0	-0.027	-0.033	32.958	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.025	0.036	35.171	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.025	-0.032	36.581	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.009	0.007	37.472	0.002	0.002	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.071	-0.032	38.523	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.885	-0.951	35.911	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	198	MET	0	-0.014	0.009	35.111	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.013	0.006	38.682	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.852	-0.923	41.311	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.086	-0.034	37.496	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	PHE	0	-0.007	-0.010	40.310	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.016	-0.005	44.133	0.001	0.001	0.000	0.000	0.000	0.000
201	A	204	GLY	0	-0.009	-0.008	45.883	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.864	-0.939	46.978	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.024	-0.012	45.913	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	GLY	0	-0.012	0.009	45.850	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.856	0.931	43.940	0.030	0.030	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.002	0.002	39.712	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	210	ALA	0	-0.006	-0.004	41.097	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.809	-0.895	42.116	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.003	0.000	36.309	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.785	-0.876	36.197	-0.072	-0.072	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.810	0.891	37.509	0.063	0.063	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.789	0.858	38.015	0.047	0.047	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.019	-0.009	32.406	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.008	-0.008	33.616	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.862	-0.907	35.071	-0.074	-0.074	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.042	-0.021	29.412	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.016	-0.002	28.298	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.013	0.013	31.052	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	222	PHE	0	-0.061	-0.046	29.393	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.015	-0.035	35.173	0.003	0.003	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.865	-0.894	36.786	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.005	-0.012	35.892	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	226	PHE	0	-0.022	-0.016	33.006	0.005	0.005	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.003	-0.005	37.539	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.031	-0.021	39.629	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	VAL	0	-0.007	0.002	34.248	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.046	0.036	34.930	0.005	0.005	0.000	0.000	0.000	0.000
228	A	231	GLN	0	-0.034	-0.008	28.455	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.039	-0.009	27.858	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.001	-0.020	25.786	0.005	0.005	0.000	0.000	0.000	0.000
231	A	234	PRO	0	0.023	0.015	30.118	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.847	0.869	25.607	0.104	0.104	0.000	0.000	0.000	0.000
233	A	236	SER	0	0.029	0.013	29.218	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.018	0.005	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.731	-0.845	25.437	-0.158	-0.158	0.000	0.000	0.000	0.000
236	A	239	HIS	0	0.019	0.010	27.020	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.788	-0.848	29.170	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.050	0.022	25.516	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.010	0.003	22.477	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	SER	0	-0.074	-0.053	26.623	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.028	0.017	30.044	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.002	0.006	23.687	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.018	-0.017	26.993	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.014	-0.010	28.659	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	PHE	0	0.010	0.000	27.978	0.008	0.008	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.075	0.031	28.384	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.082	-0.033	29.266	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.068	0.050	32.610	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	PRO	0	0.035	0.012	29.681	0.004	0.004	0.000	0.000	0.000	0.000
250	A	253	SER	0	0.011	0.008	29.816	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.071	-0.058	31.365	0.005	0.005	0.000	0.000	0.000	0.000
252	A	255	MET	0	0.002	0.017	34.498	0.009	0.009	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.020	0.015	30.629	0.004	0.004	0.000	0.000	0.000	0.000
254	A	257	HIS	0	-0.017	-0.023	32.108	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.026	-0.018	34.619	0.008	0.008	0.000	0.000	0.000	0.000
256	A	259	ILE	0	0.008	0.000	34.068	0.006	0.006	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.896	0.947	30.690	0.124	0.124	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.037	-0.012	35.062	0.006	0.006	0.000	0.000	0.000	0.000
259	A	262	MET	0	-0.015	0.011	38.548	0.008	0.008	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.041	0.015	35.972	0.004	0.004	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.042	-0.017	37.988	0.003	0.003	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.070	-0.034	38.983	0.009	0.009	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.907	-0.961	40.634	-0.057	-0.057	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.018	0.002	41.666	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.041	-0.025	37.634	0.001	0.001	0.000	0.000	0.000	0.000
266	A	269	THR	0	-0.019	-0.009	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.702	-0.838	28.510	-0.165	-0.165	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.058	0.047	31.381	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	272	PHE	0	-0.028	-0.014	31.248	0.002	0.002	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.026	-0.013	32.627	0.007	0.007	0.000	0.000	0.000	0.000
271	A	274	PRO	0	-0.011	0.016	35.428	0.003	0.003	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.020	0.005	38.013	0.003	0.003	0.000	0.000	0.000	0.000
273	A	276	GLN	0	-0.102	-0.054	41.176	0.006	0.006	0.000	0.000	0.000	0.000
274	A	277	VAL	0	0.008	-0.010	36.458	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.070	0.027	36.004	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.048	-0.009	33.923	0.002	0.002	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.030	-0.016	34.959	0.003	0.003	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.025	0.006	34.930	0.004	0.004	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.039	-0.021	35.441	0.004	0.004	0.000	0.000	0.000	0.000
280	A	283	PRO	0	-0.001	0.006	36.804	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	284	HIS	0	0.052	0.027	38.813	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	285	LYS	1	0.889	0.956	32.601	0.086	0.086	0.000	0.000	0.000	0.000
283	A	286	MET	0	0.069	0.052	34.225	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	287	ASN	0	-0.079	-0.066	29.955	0.007	0.007	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.014	-0.007	30.541	0.003	0.003	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.990	0.989	22.820	0.175	0.175	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.047	-0.029	25.023	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	291	CYS	0	-0.015	-0.017	26.266	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.904	-0.944	26.763	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.903	0.961	19.068	0.321	0.321	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.030	0.026	24.060	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.016	-0.010	26.295	0.005	0.005	0.000	0.000	0.000	0.000
293	A	296	GLY	0	-0.009	-0.011	24.116	0.006	0.006	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.008	-0.005	19.314	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	298	GLN	0	0.086	0.054	22.986	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.116	-0.038	24.612	0.016	0.016	0.000	0.000	0.000	0.000
297	A	300	VAL	0	-0.002	-0.002	18.726	0.008	0.008	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.000	0.014	21.848	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.906	0.924	23.193	0.148	0.148	0.000	0.000	0.000	0.000
300	A	303	GLY	0	-0.006	0.010	22.689	0.014	0.014	0.000	0.000	0.000	0.000
301	A	304	TYR	0	-0.042	-0.067	15.370	0.026	0.026	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.021	0.001	22.085	0.010	0.010	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.080	-0.036	25.278	0.015	0.015	0.000	0.000	0.000	0.000
304	A	307	MET	0	0.011	0.010	18.814	0.001	0.001	0.000	0.000	0.000	0.000
305	A	308	ALA	0	0.007	0.010	24.186	0.006	0.006	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.008	-0.014	25.945	0.011	0.011	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.909	-0.942	26.112	-0.083	-0.083	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.021	-0.010	23.819	0.008	0.008	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.048	-0.011	28.347	0.005	0.005	0.000	0.000	0.000	0.000
310	A	313	GLY	0	-0.047	-0.039	31.473	0.004	0.004	0.000	0.000	0.000	0.000
311	A	314	ALA	0	-0.030	0.000	29.855	0.006	0.006	0.000	0.000	0.000	0.000
312	A	315	GLN	0	-0.038	-0.025	31.036	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	316	TRP	0	-0.023	-0.006	31.494	0.008	0.008	0.000	0.000	0.000	0.000
314	A	317	ASN	0	-0.013	-0.008	33.102	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	318	GLU	-1	-0.843	-0.920	34.459	-0.039	-0.039	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.024	0.009	30.629	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.819	-0.901	26.857	-0.059	-0.059	0.000	0.000	0.000	0.000
318	A	321	VAL	0	0.011	-0.013	21.569	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	322	PHE	0	0.001	0.011	22.424	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	323	CYS	0	-0.009	-0.003	22.634	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	324	SER	0	0.012	0.001	20.294	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	325	VAL	0	-0.018	-0.005	15.963	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.022	0.015	17.538	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	327	ARG	1	0.796	0.874	19.324	0.136	0.136	0.000	0.000	0.000	0.000
325	A	328	ARG	1	0.857	0.911	14.679	0.172	0.172	0.000	0.000	0.000	0.000
326	A	329	VAL	0	-0.018	0.014	13.739	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.026	-0.001	15.760	-0.030	-0.030	0.000	0.000	0.000	0.000
328	A	331	LEU	0	-0.015	0.000	19.093	0.001	0.001	0.000	0.000	0.000	0.000
329	A	332	PRO	0	0.030	0.016	14.858	0.002	0.002	0.000	0.000	0.000	0.000
330	A	333	ASP	-1	-0.780	-0.854	13.831	-0.622	-0.622	0.000	0.000	0.000	0.000
331	A	334	ALA	0	-0.014	-0.006	16.540	0.008	0.008	0.000	0.000	0.000	0.000
332	A	335	PHE	0	0.059	0.006	19.614	0.020	0.020	0.000	0.000	0.000	0.000
333	A	336	PHE	0	-0.007	-0.011	13.105	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	337	ALA	0	-0.033	-0.010	17.811	0.002	0.002	0.000	0.000	0.000	0.000
335	A	338	ILE	0	0.006	0.009	19.805	0.014	0.014	0.000	0.000	0.000	0.000
336	A	339	ASP	-1	-0.742	-0.819	20.472	-0.300	-0.300	0.000	0.000	0.000	0.000
337	A	340	GLY	0	0.051	0.023	19.878	0.007	0.007	0.000	0.000	0.000	0.000
338	A	341	GLN	0	-0.135	-0.066	20.778	0.019	0.019	0.000	0.000	0.000	0.000
339	A	342	THR	0	0.011	-0.013	23.952	0.027	0.027	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.713	-0.834	21.713	-0.241	-0.241	0.000	0.000	0.000	0.000
341	A	344	THR	0	-0.093	-0.048	22.458	0.011	0.011	0.000	0.000	0.000	0.000
342	A	345	PHE	0	0.018	-0.011	24.713	0.019	0.019	0.000	0.000	0.000	0.000
343	A	346	LEU	0	0.013	0.008	27.276	0.017	0.017	0.000	0.000	0.000	0.000
344	A	347	THR	0	-0.014	-0.014	25.671	0.009	0.009	0.000	0.000	0.000	0.000
345	A	348	VAL	0	-0.052	-0.023	28.178	0.013	0.013	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.029	-0.021	30.546	0.013	0.013	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.936	-0.950	31.172	-0.130	-0.130	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.913	-0.967	28.847	-0.152	-0.152	0.000	0.000	0.000	0.000
349	A	352	PHE	0	-0.026	-0.009	33.012	0.009	0.009	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.006	-0.005	35.339	0.004	0.004	0.000	0.000	0.000	0.000
351	A	354	ALA	0	-0.009	-0.007	38.622	0.000	0.000	0.000	0.000	0.000	0.000
352	A	355	TYR	0	0.017	0.006	38.497	0.002	0.002	0.000	0.000	0.000	0.000
353	A	356	PRO	0	0.029	0.003	44.531	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	ALA	0	0.028	0.023	48.049	0.002	0.002	0.000	0.000	0.000	0.000
355	A	358	VAL	0	0.022	0.013	44.946	0.003	0.003	0.000	0.000	0.000	0.000
356	A	359	ILE	0	0.013	0.002	44.398	0.002	0.002	0.000	0.000	0.000	0.000
357	A	360	GLN	0	-0.042	-0.023	48.179	0.001	0.001	0.000	0.000	0.000	0.000
358	A	361	ARG	1	0.839	0.906	50.611	0.042	0.042	0.000	0.000	0.000	0.000
359	A	362	GLU	-1	-0.857	-0.923	47.088	-0.055	-0.055	0.000	0.000	0.000	0.000
360	A	363	LEU	0	-0.018	-0.010	50.676	0.002	0.002	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.786	-0.898	52.911	-0.039	-0.039	0.000	0.000	0.000	0.000
362	A	365	ARG	1	0.830	0.912	52.639	0.041	0.041	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.006	-0.019	50.628	0.002	0.002	0.000	0.000	0.000	0.000
364	A	367	LEU	0	0.006	0.014	56.038	0.001	0.001	0.000	0.000	0.000	0.000
365	A	368	PRO	0	0.022	0.007	58.011	0.001	0.001	0.000	0.000	0.000	0.000
366	A	369	PHE	0	-0.010	-0.003	58.317	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	LEU	0	-0.036	0.003	55.245	0.001	0.001	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.018	0.012	59.760	0.001	0.001	0.000	0.000	0.000	0.000
369	A	372	THR	0	-0.010	-0.011	62.894	0.001	0.001	0.000	0.000	0.000	0.000
370	A	373	THR	0	0.011	0.009	64.245	0.001	0.001	0.000	0.000	0.000	0.000
371	A	374	ARG	1	0.766	0.876	63.531	0.035	0.035	0.000	0.000	0.000	0.000
372	A	375	ILE	0	0.051	0.027	65.755	0.001	0.001	0.000	0.000	0.000	0.000
373	A	376	LEU	0	-0.001	0.003	68.823	0.001	0.001	0.000	0.000	0.000	0.000
374	A	377	MET	0	-0.075	-0.029	70.077	0.001	0.001	0.000	0.000	0.000	0.000
375	A	378	ALA	0	0.011	0.004	71.336	0.001	0.001	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.052	0.023	72.978	0.001	0.001	0.000	0.000	0.000	0.000
377	A	380	VAL	0	-0.036	-0.026	74.736	0.001	0.001	0.000	0.000	0.000	0.000
378	A	381	ARG	1	0.868	0.923	72.958	0.026	0.026	0.000	0.000	0.000	0.000
379	A	382	ALA	0	-0.001	0.018	77.317	0.000	0.000	0.000	0.000	0.000	0.000
380	A	383	GLY	0	-0.005	0.012	79.008	0.001	0.001	0.000	0.000	0.000	0.000
381	A	384	VAL	0	-0.021	-0.003	77.307	0.001	0.001	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.021	0.003	78.702	0.000	0.000	0.000	0.000	0.000	0.000
383	A	386	ARG	1	0.977	0.978	71.477	0.024	0.024	0.000	0.000	0.000	0.000
384	A	387	GLU	-1	-0.866	-0.941	74.450	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	388	ALA	0	0.001	0.004	74.675	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	ALA	0	0.048	0.021	74.280	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	HIS	0	-0.040	-0.022	67.200	0.000	0.000	0.000	0.000	0.000	0.000
388	A	391	GLU	-1	-0.787	-0.884	70.359	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	392	VAL	0	0.009	0.016	71.368	0.000	0.000	0.000	0.000	0.000	0.000
390	A	393	ILE	0	-0.005	-0.009	67.236	0.000	0.000	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.794	0.882	66.399	0.022	0.022	0.000	0.000	0.000	0.000
392	A	395	GLU	-1	-0.825	-0.872	66.868	-0.020	-0.020	0.000	0.000	0.000	0.000
393	A	396	HIS	0	0.010	-0.020	67.831	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	397	ALA	0	-0.007	-0.004	63.313	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	398	VAL	0	-0.003	-0.008	62.924	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.020	0.007	63.466	0.000	0.000	0.000	0.000	0.000	0.000
397	A	400	VAL	0	-0.037	0.000	60.807	0.000	0.000	0.000	0.000	0.000	0.000
398	A	401	ALA	0	0.030	-0.003	59.185	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	402	LEU	0	-0.058	-0.014	58.935	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	403	ALA	0	0.052	0.027	59.918	0.000	0.000	0.000	0.000	0.000	0.000
401	A	404	MET	0	-0.059	-0.019	55.517	0.000	0.000	0.000	0.000	0.000	0.000
402	A	405	ARG	1	0.762	0.884	54.599	0.026	0.026	0.000	0.000	0.000	0.000
403	A	406	GLU	-1	-0.806	-0.901	56.060	-0.023	-0.023	0.000	0.000	0.000	0.000
404	A	407	GLN	0	-0.077	-0.043	58.812	0.001	0.001	0.000	0.000	0.000	0.000
405	A	408	GLY	0	0.027	0.022	55.904	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	ARG	1	0.845	0.936	56.713	0.023	0.023	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.716	-0.847	55.743	-0.037	-0.037	0.000	0.000	0.000	0.000
408	A	411	PRO	0	-0.045	-0.031	57.218	0.001	0.001	0.000	0.000	0.000	0.000
409	A	412	ASP	-1	-0.741	-0.843	60.142	-0.026	-0.026	0.000	0.000	0.000	0.000
410	A	413	LEU	0	-0.032	-0.013	62.889	0.001	0.001	0.000	0.000	0.000	0.000
411	A	414	ILE	0	0.025	0.008	63.745	0.001	0.001	0.000	0.000	0.000	0.000
412	A	415	ASP	-1	-0.822	-0.908	66.371	-0.025	-0.025	0.000	0.000	0.000	0.000
413	A	416	ARG	1	0.756	0.850	64.632	0.025	0.025	0.000	0.000	0.000	0.000
414	A	417	LEU	0	-0.041	-0.022	67.233	0.001	0.001	0.000	0.000	0.000	0.000
415	A	418	ALA	0	-0.005	0.001	70.607	0.000	0.000	0.000	0.000	0.000	0.000
416	A	419	GLY	0	-0.001	0.008	72.503	0.001	0.001	0.000	0.000	0.000	0.000
417	A	420	ASP	-1	-0.775	-0.838	73.762	-0.018	-0.018	0.000	0.000	0.000	0.000
418	A	421	PRO	0	-0.004	-0.009	75.682	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	ARG	1	0.672	0.768	74.298	0.019	0.019	0.000	0.000	0.000	0.000
420	A	423	LEU	0	-0.023	-0.012	72.521	0.000	0.000	0.000	0.000	0.000	0.000
421	A	424	PRO	0	-0.017	0.012	76.754	0.000	0.000	0.000	0.000	0.000	0.000
422	A	425	LEU	0	-0.048	-0.042	72.241	0.000	0.000	0.000	0.000	0.000	0.000
423	A	426	ASP	-1	-0.765	-0.879	74.503	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	427	LYS	1	0.816	0.892	66.242	0.027	0.027	0.000	0.000	0.000	0.000
425	A	428	VAL	0	0.011	0.000	69.781	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	429	ALA	0	-0.035	-0.022	70.413	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	430	LEU	0	-0.048	-0.017	68.332	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	431	GLU	-1	-0.837	-0.930	65.511	-0.030	-0.030	0.000	0.000	0.000	0.000
429	A	432	ALA	0	0.013	0.011	65.601	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	433	ALA	0	-0.052	-0.020	66.221	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	434	LEU	0	-0.018	-0.030	60.959	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.958	-0.967	61.149	-0.037	-0.037	0.000	0.000	0.000	0.000
433	A	436	ASP	-1	-0.704	-0.851	61.054	-0.039	-0.039	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.846	0.912	56.185	0.040	0.040	0.000	0.000	0.000	0.000
435	A	438	GLN	0	0.001	-0.009	54.860	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	439	ALA	0	-0.005	0.000	57.868	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	440	PHE	0	-0.093	-0.046	57.106	0.000	0.000	0.000	0.000	0.000	0.000
438	A	441	THR	0	-0.027	-0.009	53.239	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	442	GLY	0	-0.015	0.003	54.517	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	443	ALA	0	0.005	-0.005	55.175	0.001	0.001	0.000	0.000	0.000	0.000
441	A	444	ALA	0	-0.025	-0.012	50.560	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	445	GLY	0	0.043	0.023	50.571	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.852	-0.935	51.618	-0.050	-0.050	0.000	0.000	0.000	0.000
444	A	447	GLN	0	-0.019	-0.015	49.328	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	448	VAL	0	-0.030	0.000	46.524	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	449	ASP	-1	-0.791	-0.861	47.634	-0.060	-0.060	0.000	0.000	0.000	0.000
447	A	450	GLY	0	-0.014	-0.004	49.394	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	451	VAL	0	0.003	0.005	43.353	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.012	-0.008	44.616	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	453	ALA	0	-0.018	-0.005	45.428	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	454	ALA	0	-0.017	-0.005	45.142	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	455	VAL	0	-0.005	-0.010	39.988	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	456	GLY	0	0.007	0.003	42.107	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.827	-0.868	44.460	-0.077	-0.077	0.000	0.000	0.000	0.000
455	A	458	LEU	0	0.045	0.043	37.455	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	459	VAL	0	-0.009	-0.020	38.987	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	460	SER	0	-0.105	-0.069	40.764	0.000	0.000	0.000	0.000	0.000	0.000
458	A	461	ARG	1	0.812	0.862	41.606	0.083	0.083	0.000	0.000	0.000	0.000
459	A	462	TYR	0	-0.006	0.003	36.280	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	463	PRO	0	0.034	0.022	37.250	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	464	GLU	-1	-0.824	-0.913	35.235	-0.104	-0.104	0.000	0.000	0.000	0.000
462	A	465	ALA	0	0.021	0.023	32.796	-0.006	-0.006	0.000	0.000	0.000	0.000
463	A	466	ALA	0	0.020	0.009	33.311	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	467	LYS	1	0.764	0.868	35.093	0.102	0.102	0.000	0.000	0.000	0.000
465	A	468	TYR	0	-0.062	-0.032	24.559	0.005	0.005	0.000	0.000	0.000	0.000
466	A	469	THR	0	0.000	-0.009	28.518	0.011	0.011	0.000	0.000	0.000	0.000
467	A	470	SER	0	-0.028	-0.012	24.917	-0.014	-0.014	0.000	0.000	0.000	0.000
468	A	471	GLY	0	-0.022	-0.005	22.099	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)