FMO DATABASE

FMODB ID: R9RR8

Calculation Name: 2NLZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NLZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KEI5

Base Structure: X-ray

Registration Date: 2023-09-20

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	540
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11452170.791903
FMO2-HF: Nuclear repulsion	11245284.211849
FMO2-HF: Total energy	-206886.580053
FMO2-MP2: Total energy	-207492.416771

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:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-1.08	0.424	-0.015	-0.754	-0.735	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.032

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	PHE	0	-0.013	-0.012	3.885	-1.161	0.343	-0.015	-0.754	-0.735	0.002
4	A	6	ASP	-1	-0.922	-0.953	6.647	0.296	0.296	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.019	0.007	7.299	0.276	0.276	0.000	0.000	0.000	0.000
6	A	8	GLN	0	-0.027	-0.021	8.697	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.034	-0.023	12.149	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.030	0.009	13.823	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.026	-0.010	15.535	0.001	0.001	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.011	-0.001	17.410	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.019	0.021	21.591	0.012	0.012	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.005	-0.008	22.886	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.894	0.928	25.007	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.915	0.999	24.400	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	17	ASN	0	-0.002	-0.010	29.170	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.019	0.018	32.759	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.017	0.013	32.648	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.003	-0.019	35.591	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.014	-0.004	38.773	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.810	0.906	41.223	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	23	ASN	0	0.003	-0.017	44.182	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.020	0.009	42.276	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	MET	0	-0.099	-0.021	37.432	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.028	0.020	34.527	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.005	0.002	33.296	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.005	-0.004	30.394	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.040	-0.025	27.195	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	GLN	0	0.031	0.008	23.723	0.022	0.022	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.027	0.017	24.026	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.023	0.018	24.441	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.033	0.027	28.031	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.023	0.008	30.398	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.048	-0.031	30.303	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.028	0.016	32.215	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.046	0.021	34.374	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.021	-0.021	33.838	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.882	-0.920	34.857	0.067	0.067	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.021	0.001	37.468	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.012	0.012	39.969	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.774	0.880	34.816	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.045	-0.010	41.630	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.008	0.014	43.626	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.027	-0.012	44.380	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.030	-0.033	45.055	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.019	-0.009	42.900	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.003	0.008	42.578	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.752	-0.854	43.192	0.052	0.052	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.039	0.017	39.320	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.001	0.012	38.388	0.006	0.006	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.034	0.020	38.562	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.022	0.028	37.669	0.005	0.005	0.000	0.000	0.000	0.000
52	A	54	THR	0	-0.051	-0.037	33.389	0.007	0.007	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.001	-0.007	33.980	0.008	0.008	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.014	-0.025	35.136	0.007	0.007	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.028	0.007	31.838	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.004	-0.015	29.540	0.013	0.013	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.047	-0.011	30.571	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.037	-0.010	28.837	0.006	0.006	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.029	-0.009	26.265	0.016	0.016	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.774	-0.844	25.514	0.169	0.169	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.009	0.004	25.878	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.029	-0.009	23.419	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.076	-0.054	26.863	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.001	0.016	29.756	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.049	0.030	31.777	0.010	0.010	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.013	0.007	34.088	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.037	0.012	36.974	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.026	-0.024	36.130	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.779	-0.871	38.453	0.069	0.069	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.005	-0.007	39.919	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.012	0.015	41.787	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.019	-0.015	42.465	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.016	0.016	44.586	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.022	-0.005	45.459	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	TRP	0	0.022	0.024	47.715	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.001	-0.034	49.340	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.893	0.939	51.863	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.007	0.015	54.604	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.846	0.913	54.814	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.019	0.020	48.666	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.007	-0.007	51.168	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.050	0.025	49.281	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.066	-0.021	46.564	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.014	-0.015	47.069	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.030	0.007	45.776	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.031	-0.015	45.169	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.016	0.007	45.116	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.776	0.872	46.605	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.027	0.006	48.579	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.007	0.007	48.057	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.017	-0.018	50.994	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.029	-0.010	52.418	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.040	-0.015	47.341	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.045	-0.066	51.883	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.030	0.028	52.635	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.810	-0.890	53.374	0.043	0.043	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.014	-0.005	53.532	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.024	-0.007	47.657	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.871	0.915	50.206	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.056	-0.030	52.455	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.882	0.946	47.871	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.009	0.008	48.510	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.042	-0.022	43.209	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.791	-0.900	47.830	0.044	0.044	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.031	0.003	45.363	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.817	-0.910	40.873	0.075	0.075	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.013	0.019	44.026	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	PRO	0	0.039	0.020	40.559	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	PRO	0	-0.002	0.010	36.048	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.003	0.008	32.230	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.072	0.047	37.525	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.011	-0.022	39.420	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.002	0.008	42.520	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.047	-0.009	40.086	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.033	-0.020	40.764	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.000	-0.009	43.183	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.018	-0.014	44.042	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.015	0.009	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.081	0.055	43.184	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.010	-0.005	40.182	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.032	0.010	41.172	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.044	0.019	43.229	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.025	-0.007	43.906	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	TRP	0	-0.023	-0.023	38.045	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.038	0.027	44.130	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.840	-0.919	47.266	0.042	0.042	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.010	-0.004	44.066	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.007	-0.003	46.208	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.825	0.901	47.953	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.067	-0.011	51.246	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.032	-0.031	49.783	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.001	0.016	48.037	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.045	-0.032	47.994	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.043	-0.020	44.064	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.000	0.009	47.582	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.049	0.015	43.276	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.009	-0.007	43.321	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.035	-0.007	42.642	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.006	-0.005	41.539	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.042	0.011	38.684	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.027	0.022	37.732	0.006	0.006	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.021	-0.024	34.284	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.000	0.012	33.251	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.016	0.016	33.190	0.008	0.008	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.946	0.991	31.479	-0.084	-0.084	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.017	-0.035	28.572	0.006	0.006	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.023	0.008	28.798	0.015	0.015	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.766	-0.848	30.546	0.102	0.102	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.941	-0.966	28.571	0.116	0.116	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.003	-0.012	25.755	0.012	0.012	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.058	-0.050	22.594	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.020	-0.002	18.101	0.017	0.017	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.007	0.007	18.202	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.013	-0.013	16.834	0.067	0.067	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.052	0.005	13.539	0.024	0.024	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.025	-0.027	15.424	0.008	0.008	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.001	0.010	18.802	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.032	0.007	15.930	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.844	0.924	16.805	-0.249	-0.249	0.000	0.000	0.000	0.000
160	A	162	TYR	0	0.013	-0.002	17.934	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	163	TRP	0	0.003	-0.014	20.367	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.750	0.844	15.909	-0.447	-0.447	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.005	0.008	19.660	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.012	0.003	21.855	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.024	-0.038	21.256	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.810	-0.896	19.120	0.357	0.357	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.840	0.912	22.538	-0.162	-0.162	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.046	0.024	25.738	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.842	0.940	24.366	-0.192	-0.192	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.025	-0.022	26.841	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.854	-0.910	28.954	0.124	0.124	0.000	0.000	0.000	0.000
172	A	174	TRP	0	-0.052	-0.010	30.269	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.049	-0.037	31.557	0.008	0.008	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.846	-0.927	33.824	0.085	0.085	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.865	-0.928	35.744	0.101	0.101	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.058	-0.035	37.325	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.014	-0.012	32.870	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.068	-0.030	30.178	0.011	0.011	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.055	0.023	31.830	0.010	0.010	0.000	0.000	0.000	0.000
180	A	182	TRP	0	-0.015	0.012	25.308	0.010	0.010	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.001	-0.014	26.431	0.018	0.018	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.854	-0.912	27.400	0.158	0.158	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.060	-0.033	28.841	0.004	0.004	0.000	0.000	0.000	0.000
184	A	186	PHE	0	-0.014	-0.023	26.204	0.007	0.007	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.013	0.017	23.432	0.027	0.027	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.037	0.028	24.316	0.008	0.008	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.818	0.904	19.245	-0.351	-0.351	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.031	0.015	20.565	0.032	0.032	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.766	0.888	16.720	-0.448	-0.448	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.056	0.036	19.375	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.032	-0.006	18.308	0.052	0.052	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.932	0.964	11.500	-0.833	-0.833	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.055	0.018	11.582	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	196	GLY	0	-0.005	0.006	12.880	0.106	0.106	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.832	-0.889	15.085	0.457	0.457	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.013	-0.007	16.809	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	199	TRP	0	-0.071	-0.036	20.494	0.011	0.011	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.877	0.914	23.332	-0.165	-0.165	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.062	-0.033	27.084	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.080	-0.001	30.403	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.034	0.046	33.519	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	204	HIS	0	0.019	0.009	31.550	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.017	0.008	34.190	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.793	-0.895	35.847	0.083	0.083	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.046	-0.017	37.480	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.024	-0.019	35.198	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.792	0.862	37.498	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.058	0.041	41.555	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.017	0.008	40.890	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.006	0.006	42.700	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.966	-0.989	44.503	0.060	0.060	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.061	-0.048	47.304	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	ASN	0	-0.049	-0.029	47.790	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.031	0.006	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.758	-0.861	47.049	0.050	0.050	0.000	0.000	0.000	0.000
216	A	218	SER	0	0.002	-0.010	46.633	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.007	-0.013	41.101	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	TYR	0	-0.080	-0.054	45.164	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.737	0.833	49.507	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.017	0.013	50.762	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.876	-0.928	46.026	0.068	0.068	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.018	0.015	42.524	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	ALA	0	0.029	0.022	45.614	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.846	-0.909	48.017	0.055	0.055	0.000	0.000	0.000	0.000
225	A	227	GLN	0	-0.062	-0.043	42.426	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.007	-0.005	42.858	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	HIS	0	0.005	-0.002	44.790	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	ALA	0	-0.023	-0.018	46.573	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	PHE	0	-0.039	-0.019	38.767	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.035	0.012	41.435	0.002	0.002	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.888	-0.921	45.516	0.056	0.056	0.000	0.000	0.000	0.000
232	A	234	LYS	1	0.929	0.959	44.216	-0.073	-0.073	0.000	0.000	0.000	0.000
233	A	235	HIS	0	-0.043	-0.029	42.018	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLY	0	-0.025	0.001	45.367	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	GLY	0	-0.034	-0.028	46.329	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	TYR	0	-0.028	-0.024	47.093	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.033	-0.013	45.232	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.000	-0.014	48.249	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.853	0.901	50.402	-0.052	-0.052	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.874	-0.941	52.006	0.048	0.048	0.000	0.000	0.000	0.000
241	A	243	ASP	-1	-0.771	-0.848	50.605	0.053	0.053	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.029	-0.006	46.334	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.026	0.011	50.390	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	CYS	0	-0.090	-0.040	53.680	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	TYR	0	-0.014	0.005	46.592	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.835	0.900	51.343	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	249	PRO	0	-0.022	0.016	48.220	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	GLU	-1	-0.823	-0.898	50.293	0.042	0.042	0.000	0.000	0.000	0.000
249	A	251	TRP	0	-0.011	-0.013	49.721	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.027	-0.008	51.245	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.812	-0.894	53.166	0.034	0.034	0.000	0.000	0.000	0.000
252	A	254	PRO	0	-0.044	-0.011	50.930	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	ILE	0	0.028	0.019	50.784	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	256	SER	0	0.025	-0.017	51.400	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	ILE	0	-0.036	0.001	52.158	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.905	-0.947	52.936	0.025	0.025	0.000	0.000	0.000	0.000
257	A	259	TYR	0	-0.045	-0.071	48.494	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.831	0.888	50.567	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.041	0.035	54.322	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.003	0.010	49.364	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.861	0.922	52.255	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.040	0.017	46.672	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	TRP	0	0.008	-0.015	48.354	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.768	-0.882	44.257	0.054	0.054	0.000	0.000	0.000	0.000
265	A	267	ILE	0	-0.018	0.003	46.170	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	PRO	0	-0.013	-0.006	48.350	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.030	-0.012	50.037	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	ASN	0	0.029	0.032	47.632	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.047	0.032	46.157	0.003	0.003	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.056	-0.032	43.800	0.000	0.000	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.015	-0.045	45.796	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.048	0.022	46.762	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.010	-0.006	46.768	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.036	0.005	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.021	-0.008	46.470	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.813	-0.926	49.977	0.033	0.033	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.012	0.004	47.412	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.021	-0.013	46.255	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.036	0.008	49.784	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.016	0.005	51.676	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	283	VAL	0	-0.001	-0.007	48.446	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.796	0.886	51.582	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	285	GLY	0	-0.047	-0.014	53.888	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.045	-0.027	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.807	-0.859	53.198	0.019	0.019	0.000	0.000	0.000	0.000
286	A	288	PHE	0	-0.017	-0.020	47.911	0.000	0.000	0.000	0.000	0.000	0.000
287	A	289	TYR	0	-0.046	-0.058	50.031	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	HIS	0	0.006	0.010	42.115	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.891	0.963	37.642	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.868	-0.921	38.922	0.028	0.028	0.000	0.000	0.000	0.000
291	A	293	THR	0	0.018	-0.007	41.630	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	VAL	0	0.030	-0.007	43.675	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.818	-0.885	44.596	0.021	0.021	0.000	0.000	0.000	0.000
294	A	296	THR	0	-0.002	-0.002	44.236	0.001	0.001	0.000	0.000	0.000	0.000
295	A	297	TYR	0	0.011	-0.030	38.724	0.003	0.003	0.000	0.000	0.000	0.000
296	A	298	HIS	0	0.009	0.028	43.287	0.003	0.003	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.810	0.892	45.825	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	300	GLN	0	-0.020	-0.022	41.830	0.003	0.003	0.000	0.000	0.000	0.000
299	A	301	ILE	0	-0.020	-0.004	40.438	0.002	0.002	0.000	0.000	0.000	0.000
300	A	302	GLU	-1	-0.691	-0.848	44.038	0.033	0.033	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.008	0.008	47.634	0.000	0.000	0.000	0.000	0.000	0.000
302	A	304	MET	0	-0.033	-0.019	42.655	0.001	0.001	0.000	0.000	0.000	0.000
303	A	305	LYS	1	0.730	0.852	44.056	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.014	-0.002	46.348	0.001	0.001	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.089	0.044	48.367	0.001	0.001	0.000	0.000	0.000	0.000
306	A	308	PHE	0	-0.034	-0.032	40.817	0.002	0.002	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.005	0.001	46.811	0.002	0.002	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.668	-0.814	48.559	0.034	0.034	0.000	0.000	0.000	0.000
309	A	311	GLY	0	-0.132	-0.085	48.291	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	MET	0	-0.001	-0.021	43.075	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	LYS	1	0.842	0.944	48.239	-0.037	-0.037	0.000	0.000	0.000	0.000
312	A	314	TYR	0	-0.023	-0.034	52.070	0.000	0.000	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.027	0.002	49.184	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	THR	0	0.025	-0.029	50.443	0.002	0.002	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.747	-0.870	51.680	0.045	0.045	0.000	0.000	0.000	0.000
316	A	318	PRO	0	0.039	0.000	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	319	SER	0	-0.038	-0.021	56.094	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ASP	-1	-0.818	-0.872	55.963	0.038	0.038	0.000	0.000	0.000	0.000
319	A	321	MET	0	-0.065	-0.006	54.320	0.001	0.001	0.000	0.000	0.000	0.000
320	A	322	SER	0	-0.038	-0.016	57.163	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	323	VAL	0	-0.033	-0.015	57.283	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.010	-0.019	58.512	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.044	-0.014	54.792	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.847	-0.918	57.060	0.030	0.030	0.000	0.000	0.000	0.000
325	A	327	GLN	0	0.002	-0.003	59.840	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	LEU	0	-0.009	0.009	54.217	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.029	-0.013	53.264	0.000	0.000	0.000	0.000	0.000	0.000
328	A	330	SER	0	-0.018	0.007	56.613	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	331	ASP	-1	-0.779	-0.870	58.945	0.024	0.024	0.000	0.000	0.000	0.000
330	A	332	GLU	-1	-0.900	-0.932	60.089	0.022	0.022	0.000	0.000	0.000	0.000
331	A	333	TYR	0	0.039	0.005	55.419	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.022	0.003	55.908	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	THR	0	-0.060	-0.061	56.759	0.000	0.000	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.849	-0.904	59.466	0.021	0.021	0.000	0.000	0.000	0.000
335	A	337	ARG	1	0.786	0.857	53.086	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	338	ARG	1	0.791	0.887	55.072	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	339	LYS	1	0.748	0.860	56.144	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	340	GLU	-1	-0.836	-0.889	54.734	0.027	0.027	0.000	0.000	0.000	0.000
339	A	341	ILE	0	-0.062	-0.020	51.007	0.001	0.001	0.000	0.000	0.000	0.000
340	A	342	GLY	0	0.028	0.026	53.334	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.856	-0.919	52.066	0.018	0.018	0.000	0.000	0.000	0.000
342	A	344	GLN	0	-0.095	-0.050	48.962	0.001	0.001	0.000	0.000	0.000	0.000
343	A	345	ALA	0	-0.025	-0.006	46.171	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	LEU	0	0.040	0.033	48.131	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	THR	0	-0.025	-0.035	48.186	0.002	0.002	0.000	0.000	0.000	0.000
346	A	348	PRO	0	-0.045	-0.006	46.391	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	349	GLU	-1	-0.853	-0.920	49.548	0.036	0.036	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.021	-0.015	52.056	0.000	0.000	0.000	0.000	0.000	0.000
349	A	351	GLY	0	0.013	0.012	53.778	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	352	THR	0	-0.062	-0.048	57.095	0.000	0.000	0.000	0.000	0.000	0.000
351	A	353	PRO	0	0.008	0.030	56.185	0.000	0.000	0.000	0.000	0.000	0.000
352	A	354	PRO	0	0.214	0.191	51.429	0.000	0.000	0.000	0.000	0.000	0.000
353	A	355	ARG	1	0.717	0.884	43.203	-0.050	-0.050	0.000	0.000	0.000	0.000
354	A	356	GLY	0	-0.019	-0.029	42.849	0.002	0.002	0.000	0.000	0.000	0.000
355	A	357	GLY	0	0.055	-0.024	38.610	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	358	THR	0	-0.072	-0.039	36.005	0.003	0.003	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.029	-0.010	31.525	0.005	0.005	0.000	0.000	0.000	0.000
358	A	360	TYR	0	-0.022	-0.015	33.125	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.034	0.002	33.556	0.006	0.006	0.000	0.000	0.000	0.000
360	A	362	ALA	0	0.015	0.025	35.914	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	363	THR	0	-0.020	-0.043	37.554	0.002	0.002	0.000	0.000	0.000	0.000
362	A	364	ALA	0	0.023	0.001	40.196	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	365	ASP	-1	-0.723	-0.847	42.523	0.040	0.040	0.000	0.000	0.000	0.000
364	A	366	GLY	0	0.065	0.028	45.228	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	367	ASP	-1	-0.950	-0.963	47.830	0.029	0.029	0.000	0.000	0.000	0.000
366	A	368	GLY	0	-0.054	-0.020	48.939	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	369	ASN	0	-0.046	-0.023	47.547	0.000	0.000	0.000	0.000	0.000	0.000
368	A	370	MET	0	-0.049	-0.025	44.792	0.001	0.001	0.000	0.000	0.000	0.000
369	A	371	VAL	0	-0.021	-0.009	41.907	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.009	0.013	41.032	0.003	0.003	0.000	0.000	0.000	0.000
371	A	373	PHE	0	0.011	-0.016	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	374	ILE	0	-0.016	-0.009	37.264	0.004	0.004	0.000	0.000	0.000	0.000
373	A	375	GLN	0	0.029	-0.009	35.372	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	376	SER	0	-0.001	-0.001	33.727	0.005	0.005	0.000	0.000	0.000	0.000
375	A	377	ASN	0	0.039	-0.002	33.731	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	378	TYR	0	-0.011	0.005	35.553	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	379	MET	0	-0.020	0.013	33.203	0.004	0.004	0.000	0.000	0.000	0.000
378	A	380	GLY	0	0.005	0.003	29.748	0.007	0.007	0.000	0.000	0.000	0.000
379	A	381	PHE	0	0.073	0.022	25.231	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	382	GLY	0	-0.072	-0.003	30.836	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	383	SER	0	-0.038	-0.035	34.203	0.003	0.003	0.000	0.000	0.000	0.000
382	A	384	GLY	0	0.071	0.003	33.032	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	385	VAL	0	-0.005	0.004	34.029	0.003	0.003	0.000	0.000	0.000	0.000
384	A	386	VAL	0	-0.048	-0.026	32.570	0.002	0.002	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.024	0.018	36.057	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	388	PRO	0	0.021	0.015	36.575	0.004	0.004	0.000	0.000	0.000	0.000
387	A	389	GLY	0	-0.015	0.000	36.068	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	390	THR	0	0.028	-0.005	36.723	0.000	0.000	0.000	0.000	0.000	0.000
389	A	391	GLY	0	0.026	0.021	34.196	0.000	0.000	0.000	0.000	0.000	0.000
390	A	392	ILE	0	-0.019	-0.005	34.566	0.004	0.004	0.000	0.000	0.000	0.000
391	A	393	ALA	0	0.013	0.006	33.029	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	394	MET	0	-0.002	0.024	35.121	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	395	GLN	0	0.008	0.021	36.898	0.001	0.001	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.002	-0.042	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	397	ARG	1	0.867	0.936	39.135	-0.079	-0.079	0.000	0.000	0.000	0.000
396	A	398	GLY	0	0.064	0.035	41.215	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	399	HIS	1	0.758	0.849	40.437	-0.081	-0.081	0.000	0.000	0.000	0.000
398	A	400	ASN	0	-0.041	-0.016	40.603	0.001	0.001	0.000	0.000	0.000	0.000
399	A	401	PHE	0	-0.033	-0.010	43.889	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	402	SER	0	0.030	0.026	47.050	0.002	0.002	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.016	-0.017	48.050	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	404	ASP	-1	-0.794	-0.882	51.077	0.038	0.038	0.000	0.000	0.000	0.000
403	A	405	PRO	0	-0.035	-0.040	53.561	0.000	0.000	0.000	0.000	0.000	0.000
404	A	406	ASN	0	-0.113	-0.059	56.672	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	407	HIS	0	-0.026	-0.002	49.847	0.000	0.000	0.000	0.000	0.000	0.000
406	A	408	ASP	-1	-0.702	-0.843	53.731	0.038	0.038	0.000	0.000	0.000	0.000
407	A	409	ASN	0	-0.010	0.019	47.705	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	410	ALA	0	0.010	0.015	50.644	0.003	0.003	0.000	0.000	0.000	0.000
409	A	411	LEU	0	0.002	-0.004	49.165	0.000	0.000	0.000	0.000	0.000	0.000
410	A	412	LYS	1	0.844	0.893	51.950	-0.041	-0.041	0.000	0.000	0.000	0.000
411	A	413	PRO	0	0.056	0.046	53.066	0.002	0.002	0.000	0.000	0.000	0.000
412	A	414	GLY	0	0.011	0.004	53.418	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	415	LYS	1	0.741	0.873	52.374	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.755	0.849	48.768	-0.045	-0.045	0.000	0.000	0.000	0.000
415	A	417	THR	0	-0.016	-0.011	44.825	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	418	TYR	0	0.005	-0.001	43.641	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	419	HIS	0	-0.001	-0.014	41.867	0.003	0.003	0.000	0.000	0.000	0.000
418	A	420	THR	0	-0.050	-0.030	38.584	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	421	ILE	0	-0.085	-0.011	38.974	0.002	0.002	0.000	0.000	0.000	0.000
420	A	422	ILE	0	-0.010	0.020	40.697	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	423	PRO	0	-0.046	0.009	40.907	0.002	0.002	0.000	0.000	0.000	0.000
422	A	424	GLY	0	0.088	0.050	41.941	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	425	PHE	0	0.002	-0.015	43.513	0.001	0.001	0.000	0.000	0.000	0.000
424	A	426	LEU	0	0.007	0.019	45.434	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	427	THR	0	0.006	0.015	47.565	0.000	0.000	0.000	0.000	0.000	0.000
426	A	428	LYS	1	0.853	0.919	51.055	-0.023	-0.023	0.000	0.000	0.000	0.000
427	A	429	ASN	0	-0.044	-0.025	53.563	0.000	0.000	0.000	0.000	0.000	0.000
428	A	430	ASP	-1	-0.869	-0.937	55.988	0.026	0.026	0.000	0.000	0.000	0.000
429	A	431	GLN	0	-0.025	-0.001	53.706	0.000	0.000	0.000	0.000	0.000	0.000
430	A	432	PRO	0	-0.033	-0.007	49.205	0.000	0.000	0.000	0.000	0.000	0.000
431	A	433	ILE	0	0.019	0.006	46.073	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	434	GLY	0	0.020	-0.003	44.460	0.000	0.000	0.000	0.000	0.000	0.000
433	A	435	PRO	0	-0.030	0.004	41.260	0.000	0.000	0.000	0.000	0.000	0.000
434	A	436	PHE	0	-0.015	-0.022	39.486	0.000	0.000	0.000	0.000	0.000	0.000
435	A	437	GLY	0	0.074	0.028	38.085	0.000	0.000	0.000	0.000	0.000	0.000
436	A	438	VAL	0	-0.067	-0.040	33.877	0.002	0.002	0.000	0.000	0.000	0.000
437	A	439	MET	0	-0.005	0.024	28.635	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	440	GLY	0	0.056	0.009	32.332	0.000	0.000	0.000	0.000	0.000	0.000
439	A	441	GLY	0	-0.006	0.005	33.319	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	442	PHE	0	0.018	-0.001	35.843	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	443	MET	0	0.015	0.038	33.447	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	444	GLN	0	-0.008	0.035	36.316	0.000	0.000	0.000	0.000	0.000	0.000
443	A	445	PRO	0	0.039	0.019	37.816	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	446	GLN	0	0.021	-0.002	38.353	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	447	GLY	0	0.035	0.013	37.047	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	448	HIS	0	-0.053	-0.035	37.818	0.001	0.001	0.000	0.000	0.000	0.000
447	A	449	MET	0	0.009	0.010	40.802	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	450	GLN	0	-0.020	-0.014	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	451	VAL	0	-0.009	-0.006	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	452	MET	0	-0.015	0.019	39.883	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	453	MET	0	0.029	0.043	43.480	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	454	ASN	0	-0.036	-0.018	37.586	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	455	THR	0	-0.015	-0.012	41.706	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	456	ILE	0	-0.053	-0.029	43.510	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	457	ASP	-1	-0.773	-0.853	46.467	0.025	0.025	0.000	0.000	0.000	0.000
456	A	458	PHE	0	-0.027	-0.023	43.199	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	459	GLY	0	0.020	0.032	44.266	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	460	LEU	0	-0.075	-0.035	37.690	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	461	ASN	0	0.019	0.010	37.099	0.004	0.004	0.000	0.000	0.000	0.000
460	A	462	PRO	0	0.066	0.026	37.841	0.001	0.001	0.000	0.000	0.000	0.000
461	A	463	GLN	0	-0.030	-0.020	30.409	0.005	0.005	0.000	0.000	0.000	0.000
462	A	464	ALA	0	0.028	0.009	33.686	0.003	0.003	0.000	0.000	0.000	0.000
463	A	465	ALA	0	-0.026	-0.011	35.278	0.001	0.001	0.000	0.000	0.000	0.000
464	A	466	LEU	0	-0.007	0.010	32.100	0.003	0.003	0.000	0.000	0.000	0.000
465	A	467	ASP	-1	-0.817	-0.912	30.304	0.052	0.052	0.000	0.000	0.000	0.000
466	A	468	ALA	0	-0.039	-0.009	31.195	0.001	0.001	0.000	0.000	0.000	0.000
467	A	469	PRO	0	-0.032	-0.003	32.083	0.005	0.005	0.000	0.000	0.000	0.000
468	A	470	ARG	1	0.749	0.846	30.769	-0.075	-0.075	0.000	0.000	0.000	0.000
469	A	471	TRP	0	-0.030	-0.029	33.728	0.001	0.001	0.000	0.000	0.000	0.000
470	A	472	GLN	0	-0.009	-0.015	32.229	0.001	0.001	0.000	0.000	0.000	0.000
471	A	473	TRP	0	-0.018	-0.006	36.868	0.001	0.001	0.000	0.000	0.000	0.000
472	A	474	THR	0	-0.025	-0.018	35.400	0.002	0.002	0.000	0.000	0.000	0.000
473	A	475	ASN	0	0.014	0.012	38.280	0.002	0.002	0.000	0.000	0.000	0.000
474	A	476	GLY	0	0.086	0.039	41.314	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	477	LYS	1	0.877	0.930	43.243	-0.032	-0.032	0.000	0.000	0.000	0.000
476	A	478	GLN	0	-0.033	-0.001	36.363	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	479	VAL	0	0.014	-0.002	37.671	0.001	0.001	0.000	0.000	0.000	0.000
478	A	480	GLN	0	-0.002	0.007	32.009	0.001	0.001	0.000	0.000	0.000	0.000
479	A	481	VAL	0	0.009	-0.012	32.432	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	482	GLU	-1	-0.714	-0.820	28.666	0.074	0.074	0.000	0.000	0.000	0.000
481	A	483	PRO	0	-0.025	-0.023	24.956	-0.007	-0.007	0.000	0.000	0.000	0.000
482	A	484	THR	0	-0.012	-0.006	27.806	-0.007	-0.007	0.000	0.000	0.000	0.000
483	A	485	PHE	0	-0.013	0.006	29.642	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	486	PRO	0	0.010	0.008	33.084	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	487	VAL	0	0.075	0.029	32.104	0.000	0.000	0.000	0.000	0.000	0.000
486	A	488	ASP	-1	-0.846	-0.918	35.100	0.014	0.014	0.000	0.000	0.000	0.000
487	A	489	ILE	0	0.039	0.024	38.633	0.000	0.000	0.000	0.000	0.000	0.000
488	A	490	ALA	0	0.033	0.025	36.050	0.001	0.001	0.000	0.000	0.000	0.000
489	A	491	GLN	0	0.017	0.000	37.158	0.000	0.000	0.000	0.000	0.000	0.000
490	A	492	ALA	0	-0.065	-0.013	39.603	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	493	LEU	0	0.013	0.007	39.887	0.000	0.000	0.000	0.000	0.000	0.000
492	A	494	VAL	0	-0.027	-0.013	38.706	0.000	0.000	0.000	0.000	0.000	0.000
493	A	495	ARG	1	0.788	0.871	41.907	-0.016	-0.016	0.000	0.000	0.000	0.000
494	A	496	ARG	1	0.824	0.895	45.111	-0.022	-0.022	0.000	0.000	0.000	0.000
495	A	497	GLY	0	0.081	0.048	45.554	0.001	0.001	0.000	0.000	0.000	0.000
496	A	498	HIS	0	-0.045	-0.026	41.728	0.003	0.003	0.000	0.000	0.000	0.000
497	A	499	LYS	1	0.816	0.894	39.411	-0.034	-0.034	0.000	0.000	0.000	0.000
498	A	500	ILE	0	0.025	0.017	35.314	0.003	0.003	0.000	0.000	0.000	0.000
499	A	501	GLN	0	0.014	0.014	31.125	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	502	VAL	0	0.010	0.006	28.028	0.002	0.002	0.000	0.000	0.000	0.000
501	A	503	VAL	0	-0.026	-0.009	27.363	0.002	0.002	0.000	0.000	0.000	0.000
502	A	504	LEU	0	0.006	-0.013	20.724	-0.003	-0.003	0.000	0.000	0.000	0.000
503	A	505	ASP	-1	-0.906	-0.948	22.901	0.145	0.145	0.000	0.000	0.000	0.000
504	A	506	GLU	-1	-0.811	-0.905	18.215	0.224	0.224	0.000	0.000	0.000	0.000
505	A	507	GLY	0	0.016	0.005	22.818	0.012	0.012	0.000	0.000	0.000	0.000
506	A	508	ALA	0	-0.001	0.008	25.708	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	509	PHE	0	-0.021	-0.005	28.258	-0.007	-0.007	0.000	0.000	0.000	0.000
508	A	510	GLY	0	0.061	0.027	29.725	-0.007	-0.007	0.000	0.000	0.000	0.000
509	A	511	ARG	1	0.798	0.857	25.572	-0.147	-0.147	0.000	0.000	0.000	0.000
510	A	512	GLY	0	0.019	0.018	30.433	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	513	GLN	0	-0.018	0.003	29.883	0.001	0.001	0.000	0.000	0.000	0.000
512	A	514	ILE	0	0.011	0.005	34.574	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	515	ILE	0	-0.010	-0.004	37.282	0.000	0.000	0.000	0.000	0.000	0.000
514	A	516	TRP	0	0.005	0.001	39.946	0.000	0.000	0.000	0.000	0.000	0.000
515	A	517	ARG	1	0.863	0.914	43.027	-0.030	-0.030	0.000	0.000	0.000	0.000
516	A	518	ASP	-1	-0.807	-0.874	45.936	0.020	0.020	0.000	0.000	0.000	0.000
517	A	519	PRO	0	-0.008	-0.009	48.519	0.000	0.000	0.000	0.000	0.000	0.000
518	A	520	THR	0	-0.041	-0.036	52.010	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	521	THR	0	-0.063	-0.036	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	522	GLY	0	0.006	0.001	49.389	0.000	0.000	0.000	0.000	0.000	0.000
521	A	523	VAL	0	-0.075	-0.027	43.755	0.001	0.001	0.000	0.000	0.000	0.000
522	A	524	LEU	0	0.023	0.012	41.795	0.001	0.001	0.000	0.000	0.000	0.000
523	A	525	ALA	0	0.009	-0.016	39.927	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	526	GLY	0	0.047	0.016	37.187	0.001	0.001	0.000	0.000	0.000	0.000
525	A	527	GLY	0	-0.045	-0.022	33.848	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	528	THR	0	-0.046	-0.059	28.957	0.005	0.005	0.000	0.000	0.000	0.000
527	A	529	GLU	-1	-0.720	-0.820	27.194	0.080	0.080	0.000	0.000	0.000	0.000
528	A	530	PRO	0	-0.023	-0.017	26.190	0.008	0.008	0.000	0.000	0.000	0.000
529	A	531	ARG	1	0.690	0.797	24.072	-0.065	-0.065	0.000	0.000	0.000	0.000
530	A	532	THR	0	-0.041	-0.038	22.600	0.019	0.019	0.000	0.000	0.000	0.000
531	A	533	ASP	-1	-0.796	-0.844	20.150	0.217	0.217	0.000	0.000	0.000	0.000
532	A	534	GLY	0	0.017	0.001	22.896	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	535	GLN	0	-0.017	-0.009	26.496	0.002	0.002	0.000	0.000	0.000	0.000
534	A	536	VAL	0	0.043	0.031	28.978	0.000	0.000	0.000	0.000	0.000	0.000
535	A	537	ALA	0	-0.059	-0.031	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	538	ALA	0	0.038	0.014	33.774	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	539	TRP	0	0.003	-0.007	36.876	0.001	0.001	0.000	0.000	0.000	0.000
538	A	540	GLU	-1	-0.755	-0.873	39.641	0.029	0.029	0.000	0.000	0.000	0.000
539	A	541	GLY	0	0.001	0.016	42.629	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	542	HIS	0	0.028	0.015	44.266	0.000	0.000	0.000	0.000	0.000	0.000

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