FMO DATABASE

FMODB ID: 6GGNZ

Calculation Name: 3LKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M500

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	471
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9179865.938043
FMO2-HF: Nuclear repulsion	8992327.306904
FMO2-HF: Total energy	-187538.631139
FMO2-MP2: Total energy	-188086.738313

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-10.921	-6.687	2.124	-2.503	-3.856	-0.012

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.007

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	8	SER	0	0.127	0.061	3.642	-0.823	1.236	-0.023	-1.066	-0.970	0.005
4	A	9	GLN	0	-0.001	-0.011	5.650	0.213	0.213	0.000	0.000	0.000	0.000
5	A	10	SER	0	-0.039	-0.020	2.371	-5.829	-4.144	2.149	-1.369	-2.466	-0.017
6	A	11	LEU	0	0.059	0.044	4.430	-0.878	-0.605	-0.001	-0.036	-0.236	0.000
7	A	12	TYR	0	0.014	-0.005	5.255	-0.430	-0.368	-0.001	-0.001	-0.060	0.000
8	A	13	GLN	0	-0.064	-0.038	7.595	-0.238	-0.238	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.020	0.017	6.685	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.063	0.032	8.532	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	16	TRP	0	0.013	0.015	10.820	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.062	0.021	11.031	0.125	0.125	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.012	0.010	12.523	0.008	0.008	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.038	0.017	14.241	0.012	0.012	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.848	-0.939	16.616	-0.162	-0.162	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.096	-0.042	18.683	0.031	0.031	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.008	-0.041	20.471	0.017	0.017	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.808	0.906	16.061	0.059	0.059	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.076	-0.039	22.564	0.006	0.006	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.815	0.918	25.268	0.121	0.121	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.073	0.002	25.441	0.005	0.005	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.840	-0.919	25.361	0.036	0.036	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.031	-0.010	22.143	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.035	-0.025	23.537	0.010	0.010	0.000	0.000	0.000	0.000
25	A	30	ASP	-1	-0.822	-0.904	26.142	0.009	0.009	0.000	0.000	0.000	0.000
26	A	31	TYR	0	-0.011	-0.009	19.303	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.937	0.983	21.088	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.033	0.005	21.041	0.008	0.008	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.044	-0.032	22.074	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.011	0.007	14.822	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.028	-0.018	17.013	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.093	0.059	18.614	0.007	0.007	0.000	0.000	0.000	0.000
33	A	38	MET	0	-0.018	-0.015	18.881	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.030	-0.013	13.408	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	40	PHE	0	-0.003	-0.002	15.732	0.003	0.003	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.006	-0.029	18.067	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.813	0.914	11.585	0.344	0.344	0.000	0.000	0.000	0.000
38	A	43	TYR	0	0.001	0.001	13.777	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.014	-0.003	15.845	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.054	0.034	18.598	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.817	-0.908	13.386	-0.294	-0.294	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.865	0.931	16.399	0.016	0.016	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.003	0.022	17.453	0.001	0.001	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.009	-0.004	18.552	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	50	PHE	0	0.003	-0.007	12.796	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.040	0.038	18.228	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.015	0.012	20.966	0.004	0.004	0.000	0.000	0.000	0.000
48	A	53	ALA	0	-0.031	-0.022	20.328	0.005	0.005	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.938	-0.985	18.745	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.047	-0.018	21.785	0.015	0.015	0.000	0.000	0.000	0.000
51	A	56	MET	0	-0.107	-0.046	25.236	0.012	0.012	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.985	-0.984	24.767	-0.132	-0.132	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.889	-0.945	23.999	-0.211	-0.211	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.942	-0.963	18.843	-0.245	-0.245	0.000	0.000	0.000	0.000
55	A	60	THR	0	-0.009	-0.006	17.929	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.975	-0.987	12.257	-0.520	-0.520	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.030	0.001	13.555	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.033	0.008	13.425	0.058	0.058	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.890	-0.946	16.784	-0.429	-0.429	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.953	-0.990	19.084	-0.419	-0.419	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.022	0.017	18.728	0.036	0.036	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.048	-0.019	20.686	0.039	0.039	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.033	-0.017	22.623	0.026	0.026	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.016	-0.008	23.590	0.023	0.023	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.007	-0.024	24.258	0.021	0.021	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.852	0.909	25.497	0.224	0.224	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.850	0.930	28.123	0.206	0.206	0.000	0.000	0.000	0.000
68	A	73	TYR	0	-0.014	-0.013	28.451	0.013	0.013	0.000	0.000	0.000	0.000
69	A	74	TYR	0	-0.004	0.013	29.774	0.012	0.012	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.984	-0.998	31.704	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.921	-0.934	34.318	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.987	-0.994	36.337	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-1.035	-1.016	38.196	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	79	THR	0	0.002	-0.021	33.323	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.104	-0.061	33.891	0.007	0.007	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.921	-0.989	33.685	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.914	-0.939	34.364	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.030	-0.015	27.473	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.015	-0.019	29.872	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.011	0.007	31.055	0.006	0.006	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.045	0.029	27.480	0.006	0.006	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.053	-0.023	25.254	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.028	-0.023	27.252	0.009	0.009	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.958	-0.977	29.723	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.999	-0.979	23.284	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.074	-0.023	21.738	0.009	0.009	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.016	-0.008	25.646	0.007	0.007	0.000	0.000	0.000	0.000
88	A	93	TYR	0	-0.043	-0.059	21.162	0.008	0.008	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.045	0.026	26.943	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.017	-0.011	22.948	0.004	0.004	0.000	0.000	0.000	0.000
91	A	96	HIS	0	-0.025	-0.015	26.902	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	97	PRO	0	0.089	0.038	26.055	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.885	-0.928	25.531	-0.172	-0.172	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.075	-0.030	26.390	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	100	THR	0	0.027	0.034	21.478	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.016	-0.025	15.870	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.026	0.001	17.793	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.071	0.056	19.423	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.023	-0.011	22.372	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	VAL	0	0.000	-0.008	17.559	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.850	-0.928	20.729	-0.320	-0.320	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.946	0.977	22.721	0.186	0.186	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.102	-0.058	21.925	0.008	0.008	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.063	-0.044	19.262	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.917	-0.934	23.653	-0.263	-0.263	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.124	-0.053	26.692	0.017	0.017	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.049	-0.032	28.131	0.020	0.020	0.000	0.000	0.000	0.000
108	A	113	PHE	0	0.006	0.004	25.077	0.013	0.013	0.000	0.000	0.000	0.000
109	A	114	GLN	0	-0.015	-0.005	27.719	0.008	0.008	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.017	-0.015	26.857	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.860	-0.942	28.955	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.833	-0.906	28.335	-0.125	-0.125	0.000	0.000	0.000	0.000
113	A	118	LEU	0	-0.007	0.001	22.770	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	ALA	0	-0.037	-0.012	26.495	0.010	0.010	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.001	0.014	29.223	0.012	0.012	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.079	0.040	26.367	0.005	0.005	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.040	-0.040	22.954	0.006	0.006	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.894	0.936	27.208	0.070	0.070	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.805	-0.893	28.401	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.011	0.026	24.300	0.005	0.005	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.926	-0.974	27.841	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.083	-0.051	30.188	0.006	0.006	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.061	-0.054	29.467	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.803	-0.894	30.486	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.915	-0.946	31.720	0.021	0.021	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.058	-0.030	26.490	0.007	0.007	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.111	-0.083	24.337	0.013	0.013	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.897	-0.937	28.705	0.005	0.005	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.024	-0.017	31.481	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.027	0.005	24.779	0.005	0.005	0.000	0.000	0.000	0.000
131	A	136	PHE	0	-0.054	-0.040	22.512	0.005	0.005	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.846	-0.916	27.296	0.012	0.012	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.933	-0.975	27.094	0.031	0.031	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.083	-0.032	23.602	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.796	-0.905	27.483	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.002	0.007	25.726	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	142	TYR	0	-0.040	-0.033	29.108	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.007	0.024	29.719	0.003	0.003	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.920	0.930	31.631	0.042	0.042	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.871	0.945	29.418	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.024	0.036	25.806	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	147	GLY	0	-0.027	-0.036	28.779	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.028	-0.007	31.653	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.007	-0.008	34.700	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.124	0.056	33.439	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	151	GLN	0	0.077	0.031	31.941	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.884	0.973	28.863	0.115	0.115	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.014	-0.009	29.009	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	154	ASN	0	-0.021	-0.010	27.777	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.002	-0.006	26.275	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.063	-0.046	24.192	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.065	0.030	22.879	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	158	ALA	0	0.040	0.025	21.727	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.077	-0.049	20.595	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.011	0.013	17.540	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	161	MET	0	0.025	0.013	16.690	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.946	0.981	16.532	0.335	0.335	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.965	-0.973	13.904	-0.677	-0.677	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.021	-0.034	12.206	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.031	-0.007	11.870	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.042	-0.001	8.735	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.069	-0.036	7.093	-0.214	-0.214	0.000	0.000	0.000	0.000
163	A	168	ASP	-1	-0.844	-0.919	5.982	-0.408	-0.408	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.059	-0.049	7.071	0.480	0.480	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.008	-0.008	9.759	0.091	0.091	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.076	0.053	11.207	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	172	HIS	0	0.037	0.005	6.853	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.064	-0.003	6.561	0.084	0.084	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.062	0.042	7.626	0.018	0.018	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.857	-0.928	10.461	0.281	0.281	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.065	-0.045	4.091	0.068	0.223	0.000	-0.031	-0.124	0.000
172	A	177	LEU	0	0.046	0.031	8.849	0.174	0.174	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.063	0.036	10.059	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.912	-0.968	10.596	0.628	0.628	0.000	0.000	0.000	0.000
175	A	180	ALA	0	-0.028	-0.014	8.160	0.014	0.014	0.000	0.000	0.000	0.000
176	A	181	TYR	0	-0.007	-0.017	10.163	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.740	-0.832	13.442	0.270	0.270	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.070	-0.035	9.590	0.067	0.067	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.019	-0.002	12.443	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	185	ILE	0	-0.007	0.012	14.845	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.008	0.001	17.313	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.053	-0.032	15.933	0.033	0.033	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.001	-0.014	17.562	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.043	-0.004	20.616	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	190	THR	0	-0.115	-0.042	20.874	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.807	-0.935	23.274	0.098	0.098	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.100	-0.062	25.756	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.024	0.028	28.794	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.784	0.892	26.832	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.978	1.014	26.970	-0.155	-0.155	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.021	-0.079	31.843	0.010	0.010	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.060	0.036	32.181	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	198	GLH	0	-0.006	-0.024	29.676	0.005	0.005	0.000	0.000	0.000	0.000
194	A	199	PHE	0	-0.072	-0.001	27.842	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.052	0.026	18.556	0.009	0.009	0.000	0.000	0.000	0.000
196	A	201	THR	0	0.015	0.002	24.450	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.005	0.011	21.473	0.025	0.025	0.000	0.000	0.000	0.000
198	A	203	GLN	0	0.090	0.039	16.757	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	204	PRO	0	0.036	0.021	19.504	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.020	0.006	21.746	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.020	0.007	22.015	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.892	0.978	19.815	-0.544	-0.544	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.001	0.008	23.127	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	209	MET	0	-0.020	-0.011	26.504	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.005	-0.016	24.511	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	211	GLN	0	-0.001	-0.016	24.484	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.031	-0.007	27.241	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.011	-0.001	29.822	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	214	PHE	0	0.013	-0.010	27.412	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.003	0.008	30.107	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	216	GLY	0	-0.071	-0.022	31.542	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.821	0.908	31.710	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.811	-0.909	26.893	0.198	0.198	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.844	-0.919	27.584	0.166	0.166	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.851	0.938	29.715	-0.118	-0.118	0.000	0.000	0.000	0.000
216	A	221	GLN	0	0.005	0.007	29.177	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	GLY	0	0.047	0.016	30.495	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.103	-0.039	29.945	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	224	THR	0	0.029	0.020	30.869	0.002	0.002	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.035	-0.025	27.272	0.005	0.005	0.000	0.000	0.000	0.000
221	A	226	TYR	0	0.023	0.004	31.220	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.774	-0.905	29.132	0.166	0.166	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.025	-0.026	31.860	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.073	-0.046	32.204	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	230	MET	0	0.008	0.035	26.866	0.007	0.007	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.010	0.015	27.019	0.016	0.016	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.005	-0.035	21.937	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.046	0.019	22.935	0.003	0.003	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.075	-0.075	20.010	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.068	-0.014	21.820	0.028	0.028	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.079	0.026	24.375	0.014	0.014	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.063	0.033	20.030	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	ASN	0	-0.066	-0.030	20.543	0.057	0.057	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.007	-0.008	21.675	0.016	0.016	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.792	0.879	15.569	-0.238	-0.238	0.000	0.000	0.000	0.000
236	A	241	ARG	1	0.892	0.949	13.653	-0.577	-0.577	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.069	-0.045	19.541	0.035	0.035	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.021	0.036	22.952	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.865	0.914	22.943	-0.198	-0.198	0.000	0.000	0.000	0.000
240	A	245	GLN	0	0.014	0.014	24.461	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	246	PRO	0	0.005	0.005	20.697	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	247	GLN	0	0.021	0.004	20.868	0.020	0.020	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.032	-0.020	24.205	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.080	-0.024	25.608	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	250	VAL	0	0.012	0.016	27.682	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	251	TYR	0	-0.011	-0.026	23.262	0.018	0.018	0.000	0.000	0.000	0.000
247	A	252	PHE	0	0.035	0.021	29.382	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.007	-0.016	30.320	0.011	0.011	0.000	0.000	0.000	0.000
249	A	254	GLN	0	0.027	0.024	31.387	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.763	-0.846	29.646	0.120	0.120	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.015	0.022	32.509	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.066	-0.042	30.881	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	258	THR	0	0.093	0.034	31.147	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	SER	0	0.015	0.039	28.054	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	THR	0	-0.119	-0.074	26.354	0.008	0.008	0.000	0.000	0.000	0.000
256	A	261	TYR	0	-0.016	-0.008	26.581	0.010	0.010	0.000	0.000	0.000	0.000
257	A	262	ASN	0	0.040	0.012	26.826	0.008	0.008	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.026	-0.005	20.218	0.006	0.006	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.009	-0.011	22.474	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	ARG	1	0.855	0.930	23.725	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	266	MET	0	-0.004	0.014	20.462	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	ASN	0	-0.010	-0.026	18.377	0.024	0.024	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.032	0.001	19.309	0.031	0.031	0.000	0.000	0.000	0.000
264	A	269	ILE	0	0.054	0.046	20.053	0.007	0.007	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.015	0.005	15.013	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	HIS	1	0.717	0.864	15.650	-0.247	-0.247	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.052	0.034	17.535	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.046	-0.011	19.201	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PRO	0	0.026	0.016	22.641	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.106	0.053	25.228	0.011	0.011	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.872	-0.936	27.713	0.045	0.045	0.000	0.000	0.000	0.000
272	A	277	ASN	0	-0.093	-0.046	26.829	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	GLN	0	-0.043	-0.036	24.615	0.016	0.016	0.000	0.000	0.000	0.000
274	A	279	PHE	0	0.019	0.026	29.138	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.023	-0.009	26.962	0.010	0.010	0.000	0.000	0.000	0.000
276	A	281	HIS	0	-0.015	-0.004	31.541	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	282	ASN	0	-0.002	-0.008	33.503	0.001	0.001	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.026	0.001	34.845	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	284	ASP	-1	-0.883	-0.933	36.935	0.076	0.076	0.000	0.000	0.000	0.000
280	A	285	THR	0	-0.008	-0.009	37.057	0.001	0.001	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.077	-0.054	39.243	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.992	-0.999	42.467	0.052	0.052	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.925	-0.955	43.395	0.045	0.045	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.867	-0.920	42.454	0.075	0.075	0.000	0.000	0.000	0.000
285	A	290	TRP	0	0.044	0.045	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	291	PRO	0	-0.004	-0.022	37.697	0.006	0.006	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.005	-0.013	40.501	0.001	0.001	0.000	0.000	0.000	0.000
288	A	293	GLN	0	-0.041	-0.021	42.514	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	GLU	-1	-0.878	-0.927	41.995	0.064	0.064	0.000	0.000	0.000	0.000
290	A	295	PRO	0	-0.034	-0.016	38.595	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	296	THR	0	0.015	0.006	40.038	0.003	0.003	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.019	-0.002	40.589	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	PHE	0	0.031	0.007	35.278	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.824	-0.888	34.119	0.108	0.108	0.000	0.000	0.000	0.000
295	A	300	GLY	0	0.031	0.007	32.679	0.006	0.006	0.000	0.000	0.000	0.000
296	A	301	VAL	0	0.001	0.014	33.603	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.014	-0.008	27.431	0.008	0.008	0.000	0.000	0.000	0.000
298	A	303	MET	0	0.016	0.010	31.041	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	304	ASN	0	-0.002	-0.019	27.911	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.008	0.025	31.292	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.002	-0.017	33.397	0.007	0.007	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.013	-0.015	33.420	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	308	SER	0	-0.081	-0.053	35.295	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.052	0.054	38.057	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	310	LYS	1	0.915	0.955	39.821	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	311	TRP	0	0.046	0.004	42.700	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.046	0.059	44.995	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	313	ALA	0	-0.035	-0.013	48.125	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	314	SER	0	-0.017	-0.036	49.901	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.011	-0.024	52.495	0.002	0.002	0.000	0.000	0.000	0.000
311	A	316	GLY	0	0.037	0.016	54.187	0.000	0.000	0.000	0.000	0.000	0.000
312	A	317	PHE	0	0.070	0.026	47.236	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	MET	0	-0.085	-0.036	51.669	0.003	0.003	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.915	-0.947	54.122	0.045	0.045	0.000	0.000	0.000	0.000
315	A	320	ASP	-1	-0.823	-0.900	48.207	0.061	0.061	0.000	0.000	0.000	0.000
316	A	321	PRO	0	0.004	-0.002	49.141	0.002	0.002	0.000	0.000	0.000	0.000
317	A	322	ARG	1	0.804	0.892	42.849	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	323	PHE	0	-0.057	-0.051	44.497	0.004	0.004	0.000	0.000	0.000	0.000
319	A	324	SER	0	-0.025	0.002	49.306	0.001	0.001	0.000	0.000	0.000	0.000
320	A	325	PRO	0	-0.025	-0.008	50.521	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	326	PHE	0	0.021	0.004	47.844	0.001	0.001	0.000	0.000	0.000	0.000
322	A	327	GLY	0	0.010	0.013	51.947	0.001	0.001	0.000	0.000	0.000	0.000
323	A	328	LYS	1	0.860	0.918	53.167	-0.064	-0.064	0.000	0.000	0.000	0.000
324	A	329	LEU	0	0.075	0.049	50.267	0.003	0.003	0.000	0.000	0.000	0.000
325	A	330	ALA	0	0.024	0.016	46.122	0.000	0.000	0.000	0.000	0.000	0.000
326	A	331	PRO	0	-0.001	-0.011	47.220	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	332	LYS	1	1.007	1.009	47.199	-0.050	-0.050	0.000	0.000	0.000	0.000
328	A	333	SER	0	-0.071	-0.043	46.249	0.002	0.002	0.000	0.000	0.000	0.000
329	A	334	LYS	1	0.901	0.953	43.160	-0.089	-0.089	0.000	0.000	0.000	0.000
330	A	335	ALA	0	0.090	0.049	41.125	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	336	ASP	-1	-0.882	-0.935	39.820	0.115	0.115	0.000	0.000	0.000	0.000
332	A	337	PHE	0	0.060	-0.010	40.654	0.002	0.002	0.000	0.000	0.000	0.000
333	A	338	ALA	0	0.023	0.033	43.127	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.051	0.008	37.854	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.015	0.002	39.237	0.001	0.001	0.000	0.000	0.000	0.000
336	A	341	LEU	0	-0.021	-0.012	40.235	0.001	0.001	0.000	0.000	0.000	0.000
337	A	342	HIS	0	0.021	0.025	38.387	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	343	GLY	0	0.040	0.009	38.212	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	344	TYR	0	-0.047	-0.046	38.931	0.001	0.001	0.000	0.000	0.000	0.000
340	A	345	TYR	0	-0.031	-0.021	41.484	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	346	HIS	1	0.783	0.878	39.130	-0.084	-0.084	0.000	0.000	0.000	0.000
342	A	347	LEU	0	-0.029	0.011	37.543	0.003	0.003	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.850	0.904	38.220	-0.100	-0.100	0.000	0.000	0.000	0.000
344	A	349	GLN	0	0.028	0.000	41.305	0.004	0.004	0.000	0.000	0.000	0.000
345	A	350	ASP	-1	-0.919	-0.950	42.783	0.082	0.082	0.000	0.000	0.000	0.000
346	A	351	ASN	0	-0.081	-0.059	38.767	0.005	0.005	0.000	0.000	0.000	0.000
347	A	352	GLY	0	0.002	0.027	37.746	0.007	0.007	0.000	0.000	0.000	0.000
348	A	353	VAL	0	-0.053	-0.022	34.605	0.001	0.001	0.000	0.000	0.000	0.000
349	A	354	MET	0	-0.040	-0.005	35.068	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	ALA	0	-0.003	-0.006	31.483	0.003	0.003	0.000	0.000	0.000	0.000
351	A	356	ILE	0	0.004	0.008	32.968	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	357	VAL	0	-0.026	-0.004	29.473	0.002	0.002	0.000	0.000	0.000	0.000
353	A	358	LEU	0	0.011	0.004	32.767	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	359	PRO	0	0.023	-0.001	35.429	0.007	0.007	0.000	0.000	0.000	0.000
355	A	360	HIS	0	0.087	0.032	36.112	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	361	GLY	0	-0.038	-0.014	39.612	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	362	VAL	0	0.043	0.029	40.399	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	363	LEU	0	0.022	0.023	39.577	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	364	PHE	0	-0.009	-0.010	42.501	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.749	0.851	42.428	-0.108	-0.108	0.000	0.000	0.000	0.000
361	A	366	GLY	0	0.084	0.040	48.001	0.000	0.000	0.000	0.000	0.000	0.000
362	A	367	ASN	0	-0.030	-0.026	51.142	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	368	ALA	0	0.021	0.008	51.276	0.002	0.002	0.000	0.000	0.000	0.000
364	A	369	GLU	-1	-0.723	-0.822	45.231	0.095	0.095	0.000	0.000	0.000	0.000
365	A	370	GLY	0	0.023	0.018	48.874	0.003	0.003	0.000	0.000	0.000	0.000
366	A	371	THR	0	-0.100	-0.050	50.867	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	372	ILE	0	0.036	0.033	47.026	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	ARG	1	0.801	0.888	46.067	-0.097	-0.097	0.000	0.000	0.000	0.000
369	A	374	LYS	1	0.867	0.942	48.154	-0.070	-0.070	0.000	0.000	0.000	0.000
370	A	375	ALA	0	0.031	0.019	51.018	0.000	0.000	0.000	0.000	0.000	0.000
371	A	376	LEU	0	0.029	0.010	44.660	0.001	0.001	0.000	0.000	0.000	0.000
372	A	377	LEU	0	-0.041	-0.019	46.212	0.002	0.002	0.000	0.000	0.000	0.000
373	A	378	GLU	-1	-0.931	-0.956	48.827	0.072	0.072	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.849	-0.917	48.101	0.082	0.082	0.000	0.000	0.000	0.000
375	A	380	GLY	0	-0.034	-0.018	47.569	0.002	0.002	0.000	0.000	0.000	0.000
376	A	381	ALA	0	0.046	0.047	44.359	0.005	0.005	0.000	0.000	0.000	0.000
377	A	382	ILE	0	-0.027	-0.021	41.337	0.006	0.006	0.000	0.000	0.000	0.000
378	A	383	ASP	-1	-0.804	-0.890	39.451	0.142	0.142	0.000	0.000	0.000	0.000
379	A	384	THR	0	-0.016	-0.044	36.250	0.002	0.002	0.000	0.000	0.000	0.000
380	A	385	VAL	0	-0.035	-0.006	38.108	0.000	0.000	0.000	0.000	0.000	0.000
381	A	386	ILE	0	0.030	0.018	32.138	0.003	0.003	0.000	0.000	0.000	0.000
382	A	387	GLY	0	-0.005	0.001	34.802	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	388	LEU	0	-0.009	-0.014	28.938	0.014	0.014	0.000	0.000	0.000	0.000
384	A	389	PRO	0	-0.021	-0.004	28.327	-0.016	-0.016	0.000	0.000	0.000	0.000
385	A	390	ALA	0	-0.028	-0.016	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	391	ASN	0	-0.071	-0.050	28.418	0.007	0.007	0.000	0.000	0.000	0.000
387	A	392	ILE	0	0.004	0.015	25.554	0.018	0.018	0.000	0.000	0.000	0.000
388	A	393	PHE	0	0.029	0.025	24.845	0.018	0.018	0.000	0.000	0.000	0.000
389	A	394	PHE	0	0.064	0.026	20.381	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	395	ASN	0	-0.068	-0.034	25.822	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	396	THR	0	0.017	0.017	29.173	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	397	SER	0	0.030	0.021	30.186	0.011	0.011	0.000	0.000	0.000	0.000
393	A	398	ILE	0	-0.022	-0.008	31.894	0.004	0.004	0.000	0.000	0.000	0.000
394	A	399	PRO	0	0.017	0.018	32.522	0.011	0.011	0.000	0.000	0.000	0.000
395	A	400	THR	0	-0.027	-0.016	31.362	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	401	THR	0	-0.028	-0.019	33.987	0.002	0.002	0.000	0.000	0.000	0.000
397	A	402	VAL	0	0.036	0.024	30.346	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	403	ILE	0	-0.031	-0.021	33.622	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	404	ILE	0	0.005	0.006	33.048	0.002	0.002	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.019	-0.024	36.817	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	406	LYS	1	0.877	0.937	37.883	-0.143	-0.143	0.000	0.000	0.000	0.000
402	A	407	LYS	1	0.897	0.969	41.418	-0.092	-0.092	0.000	0.000	0.000	0.000
403	A	408	ASN	0	-0.013	-0.013	44.683	0.001	0.001	0.000	0.000	0.000	0.000
404	A	409	ARG	1	0.792	0.893	43.366	-0.115	-0.115	0.000	0.000	0.000	0.000
405	A	410	THR	0	-0.008	-0.002	46.892	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	411	ASN	0	-0.021	-0.016	47.190	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	412	ARG	1	0.869	0.936	47.292	-0.077	-0.077	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.830	-0.914	45.770	0.115	0.115	0.000	0.000	0.000	0.000
409	A	414	VAL	0	0.020	0.028	42.696	0.002	0.002	0.000	0.000	0.000	0.000
410	A	415	TYR	0	-0.028	-0.013	37.276	0.003	0.003	0.000	0.000	0.000	0.000
411	A	416	PHE	0	-0.006	-0.006	39.911	0.006	0.006	0.000	0.000	0.000	0.000
412	A	417	ILE	0	0.023	0.009	34.150	0.002	0.002	0.000	0.000	0.000	0.000
413	A	418	ASP	-1	-0.860	-0.909	36.274	0.194	0.194	0.000	0.000	0.000	0.000
414	A	419	ALA	0	0.025	0.002	31.203	0.006	0.006	0.000	0.000	0.000	0.000
415	A	420	SER	0	-0.060	-0.052	31.462	0.018	0.018	0.000	0.000	0.000	0.000
416	A	421	LYS	1	0.922	0.928	32.115	-0.197	-0.197	0.000	0.000	0.000	0.000
417	A	422	GLU	-1	-0.902	-0.943	28.343	0.317	0.317	0.000	0.000	0.000	0.000
418	A	423	PHE	0	-0.069	-0.046	25.700	0.007	0.007	0.000	0.000	0.000	0.000
419	A	424	ASP	-1	-0.861	-0.912	22.240	0.484	0.484	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.883	0.931	24.348	-0.299	-0.299	0.000	0.000	0.000	0.000
421	A	426	GLY	0	0.065	0.031	21.451	0.049	0.049	0.000	0.000	0.000	0.000
422	A	427	LYS	1	0.910	0.941	17.115	-0.621	-0.621	0.000	0.000	0.000	0.000
423	A	428	ASN	0	-0.016	-0.005	22.220	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	429	GLN	0	-0.019	-0.013	22.414	-0.026	-0.026	0.000	0.000	0.000	0.000
425	A	430	ASN	0	-0.032	0.004	24.668	0.027	0.027	0.000	0.000	0.000	0.000
426	A	431	ILE	0	0.034	0.004	19.390	0.002	0.002	0.000	0.000	0.000	0.000
427	A	432	MET	0	-0.008	0.014	22.458	-0.025	-0.025	0.000	0.000	0.000	0.000
428	A	433	THR	0	0.030	-0.013	19.731	0.043	0.043	0.000	0.000	0.000	0.000
429	A	434	ASP	-1	-0.815	-0.928	18.194	0.640	0.640	0.000	0.000	0.000	0.000
430	A	435	ALA	0	-0.010	-0.001	21.238	-0.045	-0.045	0.000	0.000	0.000	0.000
431	A	436	HIS	0	0.048	0.051	23.800	-0.017	-0.017	0.000	0.000	0.000	0.000
432	A	437	ILE	0	-0.018	-0.010	23.187	-0.036	-0.036	0.000	0.000	0.000	0.000
433	A	438	GLU	-1	-0.911	-0.954	24.891	0.326	0.326	0.000	0.000	0.000	0.000
434	A	439	LYS	1	0.845	0.950	26.698	-0.287	-0.287	0.000	0.000	0.000	0.000
435	A	440	ILE	0	-0.005	-0.008	28.586	-0.025	-0.025	0.000	0.000	0.000	0.000
436	A	441	LEU	0	0.021	0.004	27.337	-0.025	-0.025	0.000	0.000	0.000	0.000
437	A	442	ASN	0	-0.020	-0.015	29.505	-0.024	-0.024	0.000	0.000	0.000	0.000
438	A	443	ALA	0	0.013	0.024	32.421	-0.014	-0.014	0.000	0.000	0.000	0.000
439	A	444	TYR	0	0.029	0.013	33.341	-0.018	-0.018	0.000	0.000	0.000	0.000
440	A	445	LYS	1	0.902	0.948	29.768	-0.257	-0.257	0.000	0.000	0.000	0.000
441	A	446	SER	0	-0.064	-0.022	35.841	-0.010	-0.010	0.000	0.000	0.000	0.000
442	A	447	ARG	1	0.805	0.893	38.505	-0.149	-0.149	0.000	0.000	0.000	0.000
443	A	448	GLU	-1	-0.901	-0.949	40.084	0.142	0.142	0.000	0.000	0.000	0.000
444	A	449	ASP	-1	-0.812	-0.878	40.710	0.141	0.141	0.000	0.000	0.000	0.000
445	A	450	ILE	0	-0.061	-0.023	36.650	0.004	0.004	0.000	0.000	0.000	0.000
446	A	451	ASP	-1	-0.908	-0.969	40.487	0.158	0.158	0.000	0.000	0.000	0.000
447	A	452	LYS	1	0.868	0.935	39.423	-0.139	-0.139	0.000	0.000	0.000	0.000
448	A	453	PHE	0	-0.011	0.002	32.389	0.013	0.013	0.000	0.000	0.000	0.000
449	A	454	ALA	0	0.017	0.005	37.895	0.003	0.003	0.000	0.000	0.000	0.000
450	A	455	HIS	1	0.787	0.871	39.753	-0.130	-0.130	0.000	0.000	0.000	0.000
451	A	456	LEU	0	-0.015	0.004	43.222	0.001	0.001	0.000	0.000	0.000	0.000
452	A	457	ALA	0	-0.004	0.014	44.760	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	458	SER	0	0.031	0.008	47.506	0.000	0.000	0.000	0.000	0.000	0.000
454	A	459	PHE	0	0.042	-0.007	50.420	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	460	GLU	-1	-0.910	-0.955	51.902	0.076	0.076	0.000	0.000	0.000	0.000
456	A	461	GLU	-1	-0.765	-0.869	49.395	0.109	0.109	0.000	0.000	0.000	0.000
457	A	462	ILE	0	-0.013	-0.009	47.719	0.000	0.000	0.000	0.000	0.000	0.000
458	A	463	VAL	0	-0.039	-0.020	51.038	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	464	GLU	-1	-0.914	-0.949	54.563	0.080	0.080	0.000	0.000	0.000	0.000
460	A	465	ASN	0	-0.099	-0.041	50.863	0.000	0.000	0.000	0.000	0.000	0.000
461	A	466	ASP	-1	-0.971	-0.997	52.476	0.077	0.077	0.000	0.000	0.000	0.000
462	A	467	TYR	0	0.001	-0.009	50.791	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	468	ASN	0	-0.049	-0.005	47.774	0.008	0.008	0.000	0.000	0.000	0.000
464	A	469	LEU	0	0.054	0.017	44.043	0.001	0.001	0.000	0.000	0.000	0.000
465	A	470	ASN	0	-0.037	-0.031	43.654	0.013	0.013	0.000	0.000	0.000	0.000
466	A	471	ILE	0	0.106	0.049	38.876	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	472	PRO	0	-0.029	-0.021	41.994	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	473	ARG	1	0.835	0.936	44.212	-0.102	-0.102	0.000	0.000	0.000	0.000
469	A	474	TYR	0	-0.021	-0.013	44.170	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	475	VAL	0	-0.044	-0.009	39.917	0.001	0.001	0.000	0.000	0.000	0.000
471	A	476	ASP	-1	-0.907	-0.957	41.840	0.140	0.140	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)