FMO DATABASE

FMODB ID: QNVYY

Calculation Name: 1Q5N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q5N

Chain ID: A

ChEMBL ID:

UniProt ID: Q59092

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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6756285.256165
FMO2-HF: Nuclear repulsion	6588526.00023
FMO2-HF: Total energy	-167759.255936
FMO2-MP2: Total energy	-168242.828291

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:3:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-2.869	0.07	0.385	-1.338	-1.987	0.004

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.019

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	5	TYR	0	0.030	0.004	3.651	-2.815	-0.681	0.006	-1.002	-1.138	0.005
4	A	6	ALA	0	0.001	0.012	2.743	-1.117	-0.397	0.379	-0.319	-0.781	-0.001
5	A	7	SER	0	-0.023	-0.011	4.394	0.022	0.107	0.000	-0.017	-0.068	0.000
6	A	8	LEU	0	0.012	0.008	6.828	0.277	0.277	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.012	-0.013	8.065	0.015	0.015	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.048	-0.033	5.694	0.260	0.260	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.026	0.011	9.163	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.970	0.973	7.942	2.403	2.403	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.812	-0.901	9.879	-1.221	-1.221	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.022	-0.015	12.479	0.091	0.091	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.030	-0.030	5.794	0.048	0.048	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.979	-0.986	9.253	-1.548	-1.548	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.004	0.012	10.849	0.167	0.167	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.017	-0.022	11.372	0.139	0.139	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.014	0.006	9.362	0.117	0.117	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.863	-0.942	10.211	0.192	0.192	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.929	0.961	11.684	0.540	0.540	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.033	0.021	13.140	0.039	0.039	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.011	0.018	14.576	0.057	0.057	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.018	-0.010	16.279	0.034	0.034	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.002	-0.003	17.626	0.030	0.030	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.037	-0.060	16.949	0.011	0.011	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.053	-0.013	20.345	0.032	0.032	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.025	-0.011	22.213	0.021	0.021	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.953	-0.978	23.574	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.014	0.000	25.124	0.011	0.011	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.791	-0.896	26.744	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.053	-0.021	28.001	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.008	0.006	29.648	0.007	0.007	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.012	0.012	31.269	0.006	0.006	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.018	0.014	32.967	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.042	-0.041	33.211	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.004	0.010	35.566	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.003	-0.020	36.653	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.015	-0.008	38.849	0.003	0.003	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.114	-0.055	38.950	0.003	0.003	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.035	-0.001	41.458	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.029	-0.013	43.848	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.032	-0.008	40.992	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	ILE	0	0.016	0.019	37.617	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.007	0.009	41.817	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.067	0.003	39.813	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.043	-0.017	40.249	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.104	0.046	38.212	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.047	0.028	36.102	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.044	-0.012	35.083	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.012	-0.005	34.571	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.036	0.025	31.214	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	GLN	0	0.008	0.006	30.629	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.866	0.917	30.054	0.078	0.078	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.008	0.011	29.371	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.034	0.012	26.568	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.890	0.943	24.801	0.152	0.152	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.003	0.004	22.953	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.034	0.014	22.801	0.009	0.009	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.004	-0.005	16.765	0.026	0.026	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.931	-0.972	17.919	-0.266	-0.266	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.880	0.946	19.390	0.099	0.099	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.033	0.000	18.587	0.030	0.030	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.839	-0.917	18.685	0.234	0.234	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.029	-0.018	14.284	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.875	-0.918	14.937	0.617	0.617	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.047	-0.011	16.918	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.041	-0.024	17.340	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.036	0.037	14.835	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.014	-0.010	16.769	0.011	0.011	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.026	-0.025	19.516	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.031	-0.035	17.555	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.031	-0.003	19.493	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.043	-0.022	20.254	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.041	-0.018	23.462	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.015	0.020	22.526	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	77	ASN	0	0.004	-0.019	20.705	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.123	0.053	15.997	0.003	0.003	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.028	0.015	20.239	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.022	-0.002	23.360	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.017	-0.020	22.152	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.067	0.036	21.510	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.022	0.019	23.370	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.884	0.944	26.892	-0.094	-0.094	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.047	0.021	21.124	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.037	0.032	25.446	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.031	-0.019	26.901	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.028	-0.021	28.642	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.014	-0.006	24.136	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.026	-0.013	28.743	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.985	0.989	31.621	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.959	-0.955	30.918	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.119	-0.067	32.501	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.864	-0.943	34.453	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.979	-1.000	37.202	0.007	0.007	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.963	-0.980	38.510	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.025	-0.006	36.447	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.004	-0.010	34.608	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.901	0.953	35.181	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.003	-0.007	37.031	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.005	0.015	30.207	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	102	HIS	1	0.811	0.898	28.593	0.013	0.013	0.000	0.000	0.000	0.000
101	A	103	TRP	0	0.005	0.006	32.127	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.011	0.003	35.767	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.010	0.031	30.974	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.070	-0.037	29.993	0.012	0.012	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.017	-0.030	25.684	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.021	0.024	25.727	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.687	-0.819	26.455	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.017	0.004	23.867	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.026	-0.012	20.323	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.688	-0.832	22.088	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.015	-0.006	24.229	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.022	0.009	20.405	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.006	0.008	19.626	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.030	0.013	20.699	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.047	-0.016	22.275	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.003	0.001	15.083	0.019	0.019	0.000	0.000	0.000	0.000
117	A	119	CYS	0	-0.059	-0.029	18.980	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.859	0.935	20.596	0.204	0.204	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.825	-0.868	19.229	-0.377	-0.377	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.011	-0.008	16.517	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.005	-0.010	18.168	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.036	0.011	21.435	0.007	0.007	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.016	0.008	16.180	0.006	0.006	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.035	0.014	17.936	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.008	-0.007	20.067	0.017	0.017	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.010	-0.001	22.120	0.051	0.051	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.028	-0.020	16.148	0.037	0.037	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.021	0.009	21.653	0.017	0.017	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.018	0.003	24.285	0.027	0.027	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.027	0.004	21.907	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	CYS	0	-0.039	0.001	22.681	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	TYR	0	-0.003	-0.009	25.613	0.018	0.018	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.895	-0.945	29.093	-0.241	-0.241	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.040	-0.033	26.979	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.032	-0.017	29.078	0.012	0.012	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.010	0.001	30.534	0.015	0.015	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.040	-0.011	32.550	0.014	0.014	0.000	0.000	0.000	0.000
138	A	140	GLN	0	0.025	-0.002	29.529	0.022	0.022	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.014	-0.018	33.686	0.011	0.011	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.036	-0.019	35.827	0.019	0.019	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.020	-0.009	36.093	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.019	0.005	33.722	0.011	0.011	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.797	0.893	38.489	0.106	0.106	0.000	0.000	0.000	0.000
144	A	146	HIS	0	0.029	0.009	40.701	0.009	0.009	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.020	0.002	38.299	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.036	0.015	40.369	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.014	0.002	35.368	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.023	0.026	40.196	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.013	0.006	38.941	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.784	0.852	36.290	0.060	0.060	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.002	-0.002	37.894	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	TRP	0	-0.016	-0.017	37.874	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.010	-0.014	33.177	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	GLN	0	0.019	0.028	37.218	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.054	-0.044	40.785	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.017	0.001	42.242	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.050	0.019	43.828	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.034	0.021	43.448	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.007	-0.006	37.638	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	THR	0	0.009	0.001	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.018	-0.002	33.066	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.040	0.016	35.694	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.024	0.003	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.845	0.926	32.971	0.079	0.079	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.027	0.017	30.811	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.060	0.033	32.912	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.907	0.949	34.299	0.071	0.071	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.020	-0.021	29.010	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.040	0.035	30.087	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.018	-0.003	31.776	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.100	-0.049	29.877	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.060	0.016	24.226	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.883	0.947	28.898	0.105	0.105	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.930	0.963	31.868	0.089	0.089	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.806	-0.910	26.537	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.001	0.001	27.362	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.872	-0.918	29.421	-0.115	-0.115	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.867	0.932	29.102	0.089	0.089	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.032	0.022	24.344	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.013	-0.027	28.103	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.026	-0.007	31.068	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	ILE	0	0.016	0.018	26.246	0.008	0.008	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.887	0.946	27.461	0.197	0.197	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.021	-0.009	30.019	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.812	0.877	32.248	0.062	0.062	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.022	-0.001	26.721	0.009	0.009	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.022	0.013	25.165	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.034	-0.009	28.480	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.030	0.013	28.823	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	GLN	0	-0.050	-0.026	28.262	0.007	0.007	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.020	-0.033	30.160	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.049	0.007	32.734	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.021	0.016	33.462	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.053	-0.037	33.629	0.003	0.003	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.031	0.009	34.024	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.046	0.019	35.350	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.011	0.003	36.160	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.003	0.012	36.018	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.038	0.020	39.065	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.053	-0.029	38.330	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.006	0.001	37.827	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.074	-0.056	41.943	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.891	-0.931	45.215	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	206	GLN	0	0.027	0.014	43.537	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.006	0.001	40.890	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.023	-0.016	40.297	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.029	0.039	41.295	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.018	-0.001	37.195	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.014	0.002	35.466	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.966	-0.970	36.506	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.005	-0.004	37.930	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	TYR	0	-0.022	-0.017	28.956	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.006	0.008	32.998	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.953	0.967	33.211	0.069	0.069	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.059	-0.023	33.019	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.015	0.019	27.619	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.884	0.949	29.554	0.169	0.169	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.023	0.005	27.212	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.029	0.000	31.225	0.006	0.006	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.024	0.006	33.255	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.049	-0.028	33.176	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.015	-0.011	36.244	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	CYS	0	0.000	-0.005	37.168	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.017	-0.017	33.344	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	227	TRP	0	-0.026	0.002	26.626	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	HIS	0	-0.062	-0.056	29.523	0.006	0.006	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.086	0.047	29.206	0.007	0.007	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.918	-0.939	31.313	0.021	0.021	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.749	0.816	24.029	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.892	-0.951	27.452	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.942	0.971	28.085	0.036	0.036	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.018	0.020	22.145	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.017	-0.007	23.716	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.799	-0.852	25.281	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	237	ILE	0	0.013	0.021	21.765	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.017	0.005	21.104	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.050	-0.051	22.199	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.006	-0.007	24.831	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.004	0.006	18.554	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.030	0.002	21.372	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.065	-0.024	22.523	0.004	0.004	0.000	0.000	0.000	0.000
242	A	244	ILE	0	-0.005	0.014	21.167	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	245	THR	0	0.003	-0.008	18.640	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	246	GLY	0	-0.001	0.001	21.008	0.007	0.007	0.000	0.000	0.000	0.000
245	A	247	ASN	0	-0.083	-0.045	24.115	0.016	0.016	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.031	0.000	19.969	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.026	0.021	22.025	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.801	0.889	22.826	0.067	0.067	0.000	0.000	0.000	0.000
249	A	251	MET	0	-0.030	-0.010	24.816	0.002	0.002	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.078	0.047	21.686	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.895	0.952	23.743	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.832	-0.909	26.090	-0.061	-0.061	0.000	0.000	0.000	0.000
253	A	255	TRP	0	-0.007	-0.019	20.960	0.008	0.008	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.038	-0.027	24.208	0.005	0.005	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.032	-0.016	26.306	0.009	0.009	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.045	-0.018	29.743	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	MET	0	0.026	0.045	24.545	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.034	-0.008	29.460	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	THR	0	0.013	-0.001	31.016	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.924	-0.963	32.968	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.086	-0.017	33.946	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.011	0.003	32.621	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.710	-0.844	33.424	-0.076	-0.076	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.027	-0.018	28.872	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.022	-0.020	27.734	0.009	0.009	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.726	-0.859	20.879	-0.244	-0.244	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.003	0.022	22.079	0.009	0.009	0.000	0.000	0.000	0.000
268	A	270	THR	0	-0.033	-0.020	20.236	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.871	0.913	24.855	0.197	0.197	0.000	0.000	0.000	0.000
270	A	285	ASN	0	0.018	0.012	20.757	0.022	0.022	0.000	0.000	0.000	0.000
271	A	286	PRO	0	0.030	0.021	21.851	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	287	VAL	0	-0.003	-0.008	15.838	0.030	0.030	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.019	0.010	16.820	0.003	0.003	0.000	0.000	0.000	0.000
274	A	289	ALA	0	-0.002	-0.013	17.826	0.026	0.026	0.000	0.000	0.000	0.000
275	A	290	ALA	0	-0.015	0.001	17.041	0.039	0.039	0.000	0.000	0.000	0.000
276	A	291	SER	0	-0.011	-0.010	12.728	0.085	0.085	0.000	0.000	0.000	0.000
277	A	292	VAL	0	0.001	0.013	15.008	0.051	0.051	0.000	0.000	0.000	0.000
278	A	293	LEU	0	-0.037	-0.030	17.521	0.038	0.038	0.000	0.000	0.000	0.000
279	A	294	ALA	0	-0.015	0.006	14.582	0.036	0.036	0.000	0.000	0.000	0.000
280	A	295	ALA	0	0.017	0.008	14.800	0.055	0.055	0.000	0.000	0.000	0.000
281	A	296	ALA	0	-0.012	-0.014	16.175	0.009	0.009	0.000	0.000	0.000	0.000
282	A	297	ASN	0	-0.080	-0.016	18.198	0.029	0.029	0.000	0.000	0.000	0.000
283	A	298	ARG	1	0.944	0.943	11.007	-0.638	-0.638	0.000	0.000	0.000	0.000
284	A	299	VAL	0	0.031	0.024	16.783	0.010	0.010	0.000	0.000	0.000	0.000
285	A	300	PRO	0	0.007	-0.004	18.442	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	301	ALA	0	-0.014	-0.002	18.567	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	302	LEU	0	-0.001	-0.009	14.360	0.005	0.005	0.000	0.000	0.000	0.000
288	A	303	MET	0	-0.010	0.000	18.695	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	304	SER	0	-0.028	-0.007	22.124	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	305	SER	0	-0.019	-0.013	19.112	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.023	0.023	20.449	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	307	TYR	0	0.019	-0.011	22.393	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	308	GLN	0	-0.044	-0.018	23.717	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	309	SER	0	-0.033	-0.036	22.903	0.003	0.003	0.000	0.000	0.000	0.000
295	A	310	MET	0	-0.046	0.002	25.270	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	311	VAL	0	-0.060	-0.025	28.550	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	312	GLN	0	-0.004	-0.014	25.605	0.010	0.010	0.000	0.000	0.000	0.000
298	A	313	GLU	-1	-0.867	-0.951	30.422	0.093	0.093	0.000	0.000	0.000	0.000
299	A	314	HIS	0	-0.061	-0.037	32.847	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	315	GLU	-1	-0.861	-0.931	34.283	0.036	0.036	0.000	0.000	0.000	0.000
301	A	316	ARG	1	0.789	0.878	27.920	-0.049	-0.049	0.000	0.000	0.000	0.000
302	A	317	SER	0	-0.058	0.010	27.244	0.010	0.010	0.000	0.000	0.000	0.000
303	A	318	LEU	0	-0.027	-0.008	27.313	0.005	0.005	0.000	0.000	0.000	0.000
304	A	319	GLY	0	0.012	0.001	23.915	0.005	0.005	0.000	0.000	0.000	0.000
305	A	320	ALA	0	0.013	0.021	22.960	0.012	0.012	0.000	0.000	0.000	0.000
306	A	321	TRP	0	0.034	0.026	23.092	0.006	0.006	0.000	0.000	0.000	0.000
307	A	322	HIS	0	-0.011	-0.014	20.223	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	323	ALA	0	-0.009	0.002	18.636	0.016	0.016	0.000	0.000	0.000	0.000
309	A	324	GLU	-1	-0.739	-0.852	17.874	0.057	0.057	0.000	0.000	0.000	0.000
310	A	325	TRP	0	-0.050	-0.035	16.272	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	326	LEU	0	-0.024	-0.004	12.269	0.002	0.002	0.000	0.000	0.000	0.000
312	A	327	SER	0	0.004	-0.010	13.489	0.019	0.019	0.000	0.000	0.000	0.000
313	A	328	LEU	0	0.012	0.010	15.469	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	329	PRO	0	0.052	0.027	12.108	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	330	GLU	-1	-0.805	-0.867	9.686	0.662	0.662	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.020	-0.015	12.356	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	332	PHE	0	0.071	0.020	14.955	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	333	GLN	0	0.018	0.013	8.077	-0.259	-0.259	0.000	0.000	0.000	0.000
319	A	334	LEU	0	-0.018	-0.005	11.624	-0.077	-0.077	0.000	0.000	0.000	0.000
320	A	335	THR	0	0.003	0.007	13.209	-0.035	-0.035	0.000	0.000	0.000	0.000
321	A	336	ALA	0	0.030	0.023	13.644	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	337	GLY	0	0.004	0.006	12.307	-0.079	-0.079	0.000	0.000	0.000	0.000
323	A	338	ALA	0	-0.020	-0.011	13.098	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.014	-0.010	16.239	0.003	0.003	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.925	-0.968	13.013	-1.069	-1.069	0.000	0.000	0.000	0.000
326	A	341	ARG	1	0.872	0.941	10.391	0.806	0.806	0.000	0.000	0.000	0.000
327	A	342	THR	0	-0.003	-0.020	17.276	0.044	0.044	0.000	0.000	0.000	0.000
328	A	343	LEU	0	-0.023	-0.014	20.260	0.026	0.026	0.000	0.000	0.000	0.000
329	A	344	ASP	-1	-0.904	-0.943	17.761	-0.599	-0.599	0.000	0.000	0.000	0.000
330	A	345	VAL	0	-0.048	-0.028	20.933	0.027	0.027	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.017	-0.028	23.250	0.028	0.028	0.000	0.000	0.000	0.000
332	A	347	LYS	1	0.942	0.970	23.380	0.432	0.432	0.000	0.000	0.000	0.000
333	A	348	GLY	0	-0.025	-0.002	25.121	0.011	0.011	0.000	0.000	0.000	0.000
334	A	349	MET	0	-0.058	-0.009	26.388	0.016	0.016	0.000	0.000	0.000	0.000
335	A	350	GLU	-1	-0.876	-0.925	27.991	-0.196	-0.196	0.000	0.000	0.000	0.000
336	A	351	VAL	0	-0.011	-0.009	30.561	0.012	0.012	0.000	0.000	0.000	0.000
337	A	352	ASN	0	0.004	0.002	33.737	0.003	0.003	0.000	0.000	0.000	0.000
338	A	353	ALA	0	0.052	0.002	36.127	0.008	0.008	0.000	0.000	0.000	0.000
339	A	354	GLU	-1	-0.904	-0.953	39.495	-0.080	-0.080	0.000	0.000	0.000	0.000
340	A	355	ASN	0	-0.018	-0.005	35.962	0.011	0.011	0.000	0.000	0.000	0.000
341	A	356	MET	0	-0.078	-0.026	35.291	0.005	0.005	0.000	0.000	0.000	0.000
342	A	357	HIS	0	-0.010	0.000	39.831	0.004	0.004	0.000	0.000	0.000	0.000
343	A	358	GLN	0	0.024	-0.005	42.005	0.006	0.006	0.000	0.000	0.000	0.000
344	A	359	ASN	0	-0.073	-0.040	37.981	0.009	0.009	0.000	0.000	0.000	0.000
345	A	360	ILE	0	-0.012	-0.010	42.153	0.005	0.005	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.912	-0.967	44.658	-0.037	-0.037	0.000	0.000	0.000	0.000
347	A	362	CYS	0	-0.039	0.005	42.869	0.005	0.005	0.000	0.000	0.000	0.000
348	A	363	THR	0	-0.031	-0.018	46.053	0.003	0.003	0.000	0.000	0.000	0.000
349	A	364	HIS	0	0.037	0.016	48.600	0.001	0.001	0.000	0.000	0.000	0.000
350	A	365	GLY	0	0.059	0.026	50.720	0.002	0.002	0.000	0.000	0.000	0.000
351	A	366	LEU	0	0.013	-0.002	50.833	0.000	0.000	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.010	-0.005	46.174	0.001	0.001	0.000	0.000	0.000	0.000
353	A	368	MET	0	-0.031	-0.003	49.562	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	369	ALA	0	0.020	0.010	52.214	0.000	0.000	0.000	0.000	0.000	0.000
355	A	370	GLU	-1	-0.887	-0.951	51.814	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	371	ALA	0	0.045	0.034	52.860	0.000	0.000	0.000	0.000	0.000	0.000
357	A	372	VAL	0	-0.003	-0.009	54.785	0.000	0.000	0.000	0.000	0.000	0.000
358	A	373	MET	0	-0.029	-0.006	57.595	0.001	0.001	0.000	0.000	0.000	0.000
359	A	374	MET	0	-0.039	-0.035	55.639	0.001	0.001	0.000	0.000	0.000	0.000
360	A	375	ALA	0	0.008	0.012	58.850	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	LEU	0	0.017	-0.012	60.703	0.000	0.000	0.000	0.000	0.000	0.000
362	A	377	ALA	0	-0.037	-0.009	61.854	0.001	0.001	0.000	0.000	0.000	0.000
363	A	378	PRO	0	-0.047	-0.016	62.847	0.001	0.001	0.000	0.000	0.000	0.000
364	A	379	HIS	0	-0.006	0.008	65.770	0.001	0.001	0.000	0.000	0.000	0.000
365	A	380	MET	0	-0.011	0.012	66.743	0.001	0.001	0.000	0.000	0.000	0.000
366	A	381	GLY	0	0.021	0.021	67.247	0.001	0.001	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.969	0.956	59.810	0.019	0.019	0.000	0.000	0.000	0.000
368	A	383	LEU	0	-0.009	-0.005	63.462	0.000	0.000	0.000	0.000	0.000	0.000
369	A	384	ASN	0	0.019	0.006	65.322	0.000	0.000	0.000	0.000	0.000	0.000
370	A	385	ALA	0	0.036	0.041	62.675	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	HIS	0	-0.011	-0.021	58.905	0.000	0.000	0.000	0.000	0.000	0.000
372	A	387	HIS	0	-0.057	-0.027	61.792	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	VAL	0	0.069	0.036	64.210	0.001	0.001	0.000	0.000	0.000	0.000
374	A	389	VAL	0	-0.010	-0.006	58.027	0.000	0.000	0.000	0.000	0.000	0.000
375	A	390	GLU	-1	-0.920	-0.954	59.273	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	391	ALA	0	-0.023	-0.010	60.343	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	ALA	0	0.049	0.024	60.899	0.001	0.001	0.000	0.000	0.000	0.000
378	A	393	CYS	0	-0.022	-0.013	56.505	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	394	LYS	1	0.945	0.969	57.908	0.006	0.006	0.000	0.000	0.000	0.000
380	A	395	THR	0	-0.006	0.005	59.936	0.001	0.001	0.000	0.000	0.000	0.000
381	A	396	ALA	0	0.004	0.010	57.393	0.000	0.000	0.000	0.000	0.000	0.000
382	A	397	VAL	0	-0.010	-0.008	54.587	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	ALA	0	-0.069	-0.034	57.017	0.001	0.001	0.000	0.000	0.000	0.000
384	A	399	GLU	-1	-0.947	-0.990	60.102	-0.014	-0.014	0.000	0.000	0.000	0.000
385	A	400	GLN	0	-0.100	-0.041	54.209	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	401	LYS	1	0.921	0.975	56.934	0.017	0.017	0.000	0.000	0.000	0.000
387	A	402	HIS	0	0.053	0.043	52.447	0.002	0.002	0.000	0.000	0.000	0.000
388	A	403	LEU	0	0.015	-0.005	55.338	0.001	0.001	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.852	0.926	56.394	0.038	0.038	0.000	0.000	0.000	0.000
390	A	405	ASP	-1	-0.909	-0.965	58.543	-0.027	-0.027	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.042	-0.005	60.302	0.001	0.001	0.000	0.000	0.000	0.000
392	A	407	ILE	0	0.023	-0.006	59.803	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.052	-0.026	62.572	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	GLN	0	-0.101	-0.047	64.345	0.001	0.001	0.000	0.000	0.000	0.000
395	A	410	VAL	0	-0.001	0.012	65.219	0.001	0.001	0.000	0.000	0.000	0.000
396	A	411	ASP	-1	-0.903	-0.961	67.928	-0.018	-0.018	0.000	0.000	0.000	0.000
397	A	412	GLU	-1	-0.936	-0.984	69.028	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.010	-0.005	64.545	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	414	LYS	1	0.950	0.982	67.700	0.020	0.020	0.000	0.000	0.000	0.000
400	A	415	GLN	0	-0.061	-0.026	69.452	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	416	TYR	0	-0.050	-0.023	67.728	0.000	0.000	0.000	0.000	0.000	0.000
402	A	417	PHE	0	-0.009	-0.006	63.750	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	418	ASN	0	-0.038	-0.030	66.668	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	419	PRO	0	0.041	0.002	64.468	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	420	SER	0	0.032	0.015	62.274	0.000	0.000	0.000	0.000	0.000	0.000
406	A	421	GLN	0	0.066	0.044	61.143	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	LEU	0	0.028	0.024	60.657	0.000	0.000	0.000	0.000	0.000	0.000
408	A	423	ASP	-1	-0.889	-0.950	57.915	-0.039	-0.039	0.000	0.000	0.000	0.000
409	A	424	GLU	-1	-0.941	-0.981	56.426	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	425	ILE	0	-0.035	-0.010	55.694	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	426	PHE	0	-0.009	-0.023	54.397	0.000	0.000	0.000	0.000	0.000	0.000
412	A	427	LYS	1	0.898	0.988	51.866	0.052	0.052	0.000	0.000	0.000	0.000
413	A	428	PRO	0	0.050	0.028	46.948	0.001	0.001	0.000	0.000	0.000	0.000
414	A	429	GLU	-1	-0.874	-0.963	47.586	-0.063	-0.063	0.000	0.000	0.000	0.000
415	A	430	SER	0	-0.091	-0.040	49.123	0.000	0.000	0.000	0.000	0.000	0.000
416	A	431	TYR	0	-0.066	-0.045	49.794	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	LEU	0	0.007	0.005	44.737	0.000	0.000	0.000	0.000	0.000	0.000
418	A	433	GLY	0	0.011	0.011	47.024	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	434	ASN	0	0.019	0.014	46.712	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	435	ILE	0	0.020	0.013	42.241	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	436	GLN	0	0.037	0.016	43.485	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	437	ASP	-1	-0.812	-0.891	44.988	-0.067	-0.067	0.000	0.000	0.000	0.000
423	A	438	GLN	0	-0.098	-0.057	41.643	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	439	ILE	0	-0.022	-0.014	39.526	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.834	-0.905	40.848	-0.096	-0.096	0.000	0.000	0.000	0.000
426	A	441	ALA	0	-0.027	-0.014	42.804	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	442	VAL	0	-0.046	-0.038	36.505	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	443	LEU	0	-0.036	-0.018	37.729	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	444	GLN	0	-0.021	-0.011	39.678	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	445	GLU	-1	-0.970	-0.958	36.741	-0.105	-0.105	0.000	0.000	0.000	0.000
431	A	446	ALA	0	-0.030	-0.009	36.561	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)