FMO DATABASE

FMODB ID: J2MR9

Calculation Name: 1PEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PEV

Chain ID: A

ChEMBL ID:

UniProt ID: Q11176

Base Structure: X-ray

Registration Date: 2023-09-26

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	610
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12584764.011574
FMO2-HF: Nuclear repulsion	12358096.627943
FMO2-HF: Total energy	-226667.383631
FMO2-MP2: Total energy	-227339.539446

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-5.72	-0.896	0.551	-2.638	-2.737	-0.013

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.025

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	4	PHE	0	-0.014	-0.017	2.427	-1.861	1.110	0.166	-1.512	-1.624	0.002
4	A	5	SER	0	-0.009	0.003	2.666	-3.827	-1.976	0.386	-1.125	-1.113	-0.015
5	A	6	GLN	0	-0.013	-0.006	5.195	0.333	0.335	-0.001	-0.001	0.000	0.000
6	A	7	THR	0	-0.028	-0.021	8.806	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.041	0.023	11.304	0.036	0.036	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.020	-0.011	14.272	0.005	0.005	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.021	0.022	16.688	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.034	-0.034	20.198	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.047	0.048	21.411	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.090	-0.014	24.045	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.005	0.003	27.347	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.922	0.955	29.163	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.063	-0.036	30.910	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.002	0.001	34.642	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.987	0.980	37.853	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.004	-0.007	41.180	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.036	-0.013	38.557	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.020	0.008	39.238	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.011	-0.001	33.074	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.032	-0.020	34.325	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.016	-0.002	30.976	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.017	0.009	30.191	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.051	-0.046	29.019	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.008	0.013	25.001	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.027	0.017	27.746	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.001	-0.009	28.469	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.020	-0.015	30.154	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.806	-0.897	25.562	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.931	0.981	20.516	0.061	0.061	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.016	0.014	26.690	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.002	-0.002	24.061	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.002	-0.015	25.215	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.025	0.001	25.984	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.017	-0.008	25.472	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.026	0.034	25.000	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.012	-0.036	22.702	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.012	-0.019	20.205	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.012	-0.001	21.955	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.005	0.007	20.307	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.021	0.000	21.026	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.017	0.006	21.428	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.023	0.018	21.491	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.005	-0.017	24.503	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.023	-0.001	25.858	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.024	-0.033	19.875	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.001	0.000	22.342	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.006	-0.001	17.453	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.872	-0.926	16.484	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.030	-0.020	17.853	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.964	-0.966	16.662	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.023	-0.024	16.469	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.004	0.024	16.725	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.019	-0.010	17.961	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.850	-0.920	17.603	0.030	0.030	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.060	0.001	20.816	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.028	-0.007	23.917	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.021	0.001	25.878	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.028	-0.023	27.729	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.060	0.006	25.376	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.098	-0.058	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.019	0.020	31.087	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.027	0.001	26.817	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.806	0.897	28.915	0.011	0.011	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.009	-0.014	26.386	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.018	0.011	28.297	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.013	-0.009	29.877	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.046	-0.028	29.332	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.003	-0.012	27.184	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.019	-0.006	24.246	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.012	0.003	23.715	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.017	0.026	24.201	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.013	0.010	26.111	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.018	-0.016	25.943	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.024	0.009	28.201	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.755	-0.865	29.023	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.028	-0.055	31.049	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.042	-0.036	32.414	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.019	0.047	34.298	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.094	-0.041	29.878	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.023	0.002	30.381	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.854	0.924	21.653	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.002	-0.006	26.655	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.028	-0.002	20.396	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.760	-0.853	18.555	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.054	-0.025	19.702	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.044	-0.041	19.060	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.004	0.013	14.767	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.027	-0.024	9.927	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.002	-0.005	12.398	0.014	0.014	0.000	0.000	0.000	0.000
92	A	93	HIS	1	0.874	0.934	14.029	0.051	0.051	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.041	0.024	16.337	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.030	-0.012	19.129	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.905	0.965	22.392	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.025	-0.010	25.462	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.004	0.004	26.990	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.017	-0.008	28.918	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.015	0.029	32.542	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.011	-0.010	34.720	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.024	0.006	37.194	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.058	-0.020	37.756	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.055	0.020	37.914	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.024	-0.002	35.886	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.027	0.007	33.743	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.899	0.946	35.373	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.712	-0.867	35.926	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.010	-0.009	31.444	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.013	0.016	35.308	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	TRP	0	0.049	0.025	28.846	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.737	-0.868	35.136	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.017	-0.005	36.302	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.871	-0.937	36.774	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.015	-0.005	31.920	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.882	0.939	33.047	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.760	0.875	35.484	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.046	0.028	31.436	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.020	0.001	35.922	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.001	-0.008	35.677	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.017	0.000	37.571	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.047	-0.001	38.695	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.948	-0.978	40.165	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.038	0.030	41.518	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.900	0.947	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.836	-0.919	42.735	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.844	0.909	39.722	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.027	0.030	43.449	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.073	0.026	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.071	-0.029	37.930	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.049	0.028	39.448	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.028	-0.017	33.130	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.003	-0.002	36.581	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.002	-0.015	28.501	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.901	-0.945	30.714	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.006	-0.005	31.733	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.009	0.019	34.423	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.023	-0.007	35.156	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.015	0.013	38.801	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.007	-0.023	40.855	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.025	-0.007	42.749	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.029	0.012	45.127	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.007	0.002	42.174	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.018	-0.031	46.450	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.028	-0.007	49.320	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.009	0.026	47.909	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.017	0.006	50.359	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.869	0.935	49.159	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.083	0.059	43.833	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.040	0.007	43.489	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.051	-0.059	41.700	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.040	-0.003	40.580	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.006	-0.014	38.898	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.842	-0.938	39.763	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.000	0.003	38.376	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.799	0.932	41.784	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.010	0.003	41.001	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.046	0.029	42.320	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.902	0.963	43.944	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.015	-0.017	47.567	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.035	0.004	42.620	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.896	0.945	45.836	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.012	0.022	42.545	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.019	0.027	44.742	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.005	-0.047	44.321	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.008	0.005	44.932	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.009	-0.006	45.508	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.828	-0.927	46.429	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.849	-0.918	48.881	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.032	-0.025	51.252	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.037	-0.026	52.024	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.013	-0.012	49.243	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.021	-0.002	49.141	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.010	0.008	48.928	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.020	-0.007	47.280	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.900	-0.958	48.638	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.005	0.014	47.790	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.102	-0.026	44.276	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.023	-0.023	46.106	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.027	-0.007	42.841	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.944	0.979	47.223	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.036	0.019	50.179	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.897	0.988	51.826	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.011	-0.024	53.478	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.007	-0.003	53.356	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.026	0.003	52.428	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.029	0.002	54.846	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.893	-0.951	55.451	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.737	0.862	51.260	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.050	0.021	55.093	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.856	0.933	52.150	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.029	0.030	47.747	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.001	0.023	46.926	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.019	-0.018	43.439	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.008	-0.002	42.668	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.011	0.000	43.314	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.816	0.916	37.485	0.010	0.010	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.034	0.003	43.026	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.000	0.015	43.045	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.031	-0.009	41.314	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.801	-0.842	42.713	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.013	-0.027	45.386	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.075	-0.077	46.441	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.022	-0.018	48.729	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.018	0.025	46.914	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.018	0.020	47.151	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.011	0.033	47.123	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.008	-0.033	46.154	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.077	0.026	47.364	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.007	0.011	48.441	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.835	-0.877	50.120	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.047	0.032	51.159	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.008	-0.031	52.156	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.015	0.003	48.610	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.038	-0.005	51.649	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.023	0.008	51.012	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.011	-0.020	51.277	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.076	0.036	52.262	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.019	-0.006	50.189	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.041	-0.013	50.249	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.855	-0.928	52.497	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.009	0.000	53.304	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.075	-0.039	54.069	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.933	0.974	56.376	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.030	-0.031	55.367	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.017	0.013	57.082	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.027	-0.014	55.475	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.002	0.011	51.272	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.918	-0.973	54.690	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.807	-0.899	54.253	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.874	-0.941	56.353	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.081	-0.037	57.135	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.099	-0.041	54.223	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.951	0.972	58.930	0.005	0.005	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.067	-0.033	60.321	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.045	0.035	55.218	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.013	0.016	51.860	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	HIS	1	0.791	0.858	47.404	0.010	0.010	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.022	0.016	51.904	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.016	-0.001	50.445	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	SER	0	0.000	0.009	46.391	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.015	0.013	45.558	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.019	-0.023	41.352	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.029	0.009	41.049	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.036	-0.004	42.133	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.001	0.009	39.240	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	TRP	0	0.022	0.006	41.472	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.018	0.010	40.864	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.003	-0.014	38.471	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.822	-0.871	40.861	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.018	-0.009	44.070	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.048	-0.050	45.866	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.909	0.947	45.803	0.012	0.012	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.007	0.008	45.067	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.001	0.021	41.989	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.013	0.008	43.387	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.049	0.027	40.937	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.008	-0.005	43.012	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.032	-0.001	44.811	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.853	-0.911	45.969	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.885	0.947	44.652	0.010	0.010	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.038	-0.013	45.417	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	ILE	0	0.026	0.010	40.526	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.737	0.865	44.438	0.009	0.009	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.011	0.009	43.424	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.020	-0.017	47.083	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	ASN	0	0.017	-0.001	49.105	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.031	-0.020	48.935	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.018	0.001	51.958	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.005	-0.008	55.150	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.029	-0.005	54.426	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.955	0.981	55.135	0.007	0.007	0.000	0.000	0.000	0.000
272	A	273	VAL	0	-0.019	-0.005	50.706	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.841	-0.921	49.676	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.866	0.942	47.734	0.012	0.012	0.000	0.000	0.000	0.000
275	A	276	THR	0	0.044	0.023	48.655	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.043	-0.013	42.983	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.026	-0.010	45.064	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.016	0.007	40.219	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.030	0.017	42.876	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.041	-0.028	44.973	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.964	0.989	42.474	0.013	0.013	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.008	0.000	43.152	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.890	-0.972	39.348	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.816	-0.921	39.767	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.081	-0.014	41.922	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	GLN	0	-0.024	-0.026	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	LEU	0	-0.007	-0.007	37.494	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.027	0.021	36.779	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.056	-0.028	36.970	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.022	-0.005	32.970	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.037	0.015	36.034	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.005	0.005	31.960	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.902	0.923	34.419	0.017	0.017	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.003	-0.003	29.848	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.017	0.018	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.000	0.040	34.673	0.001	0.001	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.003	-0.002	31.852	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.016	-0.013	35.163	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.036	-0.006	32.153	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	SER	0	0.072	0.045	35.581	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.034	0.011	36.094	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.015	-0.003	35.764	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLY	0	-0.004	-0.002	32.257	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.006	-0.011	31.642	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	ILE	0	0.008	0.012	28.125	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	ASN	0	-0.009	-0.013	32.410	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	PHE	0	0.005	-0.010	29.289	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	VAL	0	0.020	-0.001	35.358	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	ASN	0	0.075	0.055	38.904	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.027	-0.043	40.423	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.882	-0.934	43.381	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.041	-0.033	43.561	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	GLY	0	-0.040	-0.017	45.175	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	SER	0	-0.005	-0.009	43.039	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.012	-0.017	37.886	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	ASP	-1	-0.918	-0.960	36.258	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	318	GLN	0	0.070	0.034	29.873	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	319	VAL	0	-0.025	-0.008	33.639	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.834	0.947	25.623	0.044	0.044	0.000	0.000	0.000	0.000
320	A	321	TYR	0	0.038	0.006	29.565	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.073	0.028	26.997	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	323	HIS	0	-0.031	0.006	25.649	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.041	0.035	26.664	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.852	0.943	28.523	0.015	0.015	0.000	0.000	0.000	0.000
325	A	326	ALA	0	0.015	0.027	26.030	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	ILE	0	0.009	0.013	22.686	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	THR	0	-0.045	-0.064	25.068	0.002	0.002	0.000	0.000	0.000	0.000
328	A	329	ALA	0	-0.036	0.000	26.122	0.001	0.001	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.006	-0.007	20.621	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.007	0.008	25.053	0.003	0.003	0.000	0.000	0.000	0.000
331	A	332	SER	0	0.067	0.043	22.872	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.038	-0.049	25.021	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.008	-0.002	26.146	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.871	-0.915	26.768	-0.044	-0.044	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.027	0.007	23.594	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.939	0.973	23.190	0.035	0.035	0.000	0.000	0.000	0.000
337	A	338	THR	0	-0.016	-0.002	25.566	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.004	0.009	21.040	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.001	-0.006	24.932	0.002	0.002	0.000	0.000	0.000	0.000
340	A	341	SER	0	0.008	-0.029	24.725	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	ALA	0	-0.002	-0.003	26.642	0.002	0.002	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.742	-0.844	27.950	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.023	-0.018	29.724	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.919	-0.973	31.796	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	346	GLY	0	-0.036	0.002	33.669	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	HIS	1	0.798	0.893	32.230	0.016	0.016	0.000	0.000	0.000	0.000
347	A	348	ILE	0	0.032	0.003	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	349	ASN	0	-0.032	-0.027	28.069	0.002	0.002	0.000	0.000	0.000	0.000
349	A	350	SER	0	-0.011	0.009	28.628	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	TRP	0	0.004	-0.036	24.171	0.000	0.000	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.816	-0.883	25.042	-0.060	-0.060	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.035	-0.039	19.738	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.068	-0.033	20.375	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	355	THR	0	0.008	-0.003	21.032	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	356	GLY	0	0.059	0.014	22.405	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	357	ILE	0	-0.039	-0.014	22.998	0.005	0.005	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.008	-0.005	26.728	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	ASN	0	0.000	-0.001	28.302	0.004	0.004	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.870	0.949	31.313	0.023	0.023	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.035	-0.013	33.285	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	PHE	0	-0.013	0.014	35.518	0.001	0.001	0.000	0.000	0.000	0.000
362	A	363	PRO	0	0.008	-0.014	38.969	0.000	0.000	0.000	0.000	0.000	0.000
363	A	364	ASP	-1	-0.816	-0.884	36.898	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.028	0.012	36.997	0.001	0.001	0.000	0.000	0.000	0.000
365	A	366	HIS	1	0.777	0.867	36.334	0.015	0.015	0.000	0.000	0.000	0.000
366	A	367	ALA	0	0.031	0.022	38.305	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	368	THR	0	0.008	-0.007	37.373	0.001	0.001	0.000	0.000	0.000	0.000
368	A	369	MET	0	0.054	0.053	31.329	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.021	0.017	31.693	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	THR	0	-0.033	-0.012	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.012	-0.002	30.212	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	ILE	0	-0.013	-0.013	28.610	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.916	0.954	27.111	0.025	0.025	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.004	0.040	28.884	0.002	0.002	0.000	0.000	0.000	0.000
375	A	376	THR	0	0.046	0.016	31.519	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	SER	0	-0.035	-0.028	33.611	0.000	0.000	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.918	0.965	34.515	0.017	0.017	0.000	0.000	0.000	0.000
378	A	379	GLY	0	-0.009	-0.008	34.901	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	ASP	-1	-0.899	-0.944	35.922	-0.018	-0.018	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.023	-0.022	31.635	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	382	PHE	0	0.009	0.003	34.482	0.002	0.002	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.004	-0.010	33.709	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.012	0.013	34.341	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.002	-0.013	35.076	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	386	TRP	0	-0.007	-0.007	34.056	0.001	0.001	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.800	-0.870	38.828	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.864	-0.942	40.999	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	389	HIS	0	-0.082	-0.048	41.217	0.000	0.000	0.000	0.000	0.000	0.000
389	A	390	LEU	0	0.016	0.012	38.839	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.816	0.887	39.128	0.013	0.013	0.000	0.000	0.000	0.000
391	A	392	VAL	0	0.022	0.023	38.632	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.017	-0.009	37.587	0.001	0.001	0.000	0.000	0.000	0.000
393	A	394	PRO	0	0.039	0.029	38.212	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	ALA	0	0.069	0.018	36.302	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	GLY	0	-0.016	0.003	36.965	0.001	0.001	0.000	0.000	0.000	0.000
396	A	397	GLY	0	-0.018	0.018	38.041	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	SER	0	-0.059	-0.020	39.180	0.000	0.000	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.025	-0.003	36.056	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	400	VAL	0	-0.022	-0.018	34.673	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.800	-0.894	37.589	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	402	SER	0	-0.010	-0.029	39.053	0.001	0.001	0.000	0.000	0.000	0.000
402	A	403	SER	0	-0.034	-0.030	40.806	0.001	0.001	0.000	0.000	0.000	0.000
403	A	404	LYS	1	0.849	0.920	43.664	0.016	0.016	0.000	0.000	0.000	0.000
404	A	405	ALA	0	-0.004	0.011	41.407	0.000	0.000	0.000	0.000	0.000	0.000
405	A	406	VAL	0	-0.011	0.017	43.165	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	ALA	0	-0.018	-0.033	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	408	ASN	0	-0.011	-0.010	43.572	0.001	0.001	0.000	0.000	0.000	0.000
408	A	409	LYS	1	0.924	0.977	44.236	0.008	0.008	0.000	0.000	0.000	0.000
409	A	410	LEU	0	-0.009	-0.013	40.275	0.000	0.000	0.000	0.000	0.000	0.000
410	A	411	SER	0	-0.062	-0.086	44.841	0.000	0.000	0.000	0.000	0.000	0.000
411	A	412	SER	0	-0.076	-0.041	43.356	0.000	0.000	0.000	0.000	0.000	0.000
412	A	413	GLN	0	0.047	0.022	38.186	0.000	0.000	0.000	0.000	0.000	0.000
413	A	414	PRO	0	-0.003	0.016	36.860	0.000	0.000	0.000	0.000	0.000	0.000
414	A	415	LEU	0	-0.012	-0.015	33.938	0.000	0.000	0.000	0.000	0.000	0.000
415	A	416	GLY	0	0.027	0.020	31.931	0.000	0.000	0.000	0.000	0.000	0.000
416	A	417	LEU	0	-0.056	-0.021	31.618	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	ALA	0	-0.027	-0.007	31.234	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	419	VAL	0	-0.002	-0.004	32.304	0.001	0.001	0.000	0.000	0.000	0.000
419	A	420	SER	0	0.000	0.015	32.635	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	421	ALA	0	0.045	0.014	32.385	0.000	0.000	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.810	-0.916	33.344	-0.018	-0.018	0.000	0.000	0.000	0.000
422	A	423	GLY	0	-0.033	-0.031	36.149	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	ASP	-1	-1.040	-1.000	37.622	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	425	ILE	0	0.036	0.008	38.637	0.001	0.001	0.000	0.000	0.000	0.000
425	A	426	ALA	0	-0.020	0.001	36.995	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	VAL	0	-0.003	-0.012	36.555	0.001	0.001	0.000	0.000	0.000	0.000
427	A	428	ALA	0	0.011	-0.006	35.991	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	429	ALA	0	-0.002	0.014	35.013	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	CYS	0	-0.012	0.002	36.952	0.000	0.000	0.000	0.000	0.000	0.000
430	A	431	TYR	0	-0.002	0.016	39.560	0.000	0.000	0.000	0.000	0.000	0.000
431	A	432	LYS	1	0.957	0.965	40.843	0.006	0.006	0.000	0.000	0.000	0.000
432	A	433	HIS	0	0.075	0.031	42.475	0.000	0.000	0.000	0.000	0.000	0.000
433	A	434	ILE	0	0.016	0.044	39.905	0.000	0.000	0.000	0.000	0.000	0.000
434	A	435	ALA	0	-0.025	-0.015	40.838	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	ILE	0	0.013	0.007	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	437	TYR	0	-0.024	-0.009	41.268	0.000	0.000	0.000	0.000	0.000	0.000
437	A	438	SER	0	0.035	0.015	41.791	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	439	HIS	0	0.024	0.003	44.121	0.001	0.001	0.000	0.000	0.000	0.000
439	A	440	GLY	0	-0.007	0.009	45.701	0.000	0.000	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.908	0.960	47.095	0.009	0.009	0.000	0.000	0.000	0.000
441	A	442	LEU	0	0.030	0.014	43.768	0.000	0.000	0.000	0.000	0.000	0.000
442	A	443	THR	0	-0.044	-0.020	45.866	0.001	0.001	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.800	-0.866	45.247	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	445	VAL	0	0.021	0.024	44.994	0.000	0.000	0.000	0.000	0.000	0.000
445	A	446	PRO	0	-0.005	0.004	45.405	0.000	0.000	0.000	0.000	0.000	0.000
446	A	447	ILE	0	-0.011	0.006	41.371	0.000	0.000	0.000	0.000	0.000	0.000
447	A	448	SER	0	-0.049	-0.033	45.487	0.000	0.000	0.000	0.000	0.000	0.000
448	A	449	TYR	0	-0.010	-0.019	38.711	0.000	0.000	0.000	0.000	0.000	0.000
449	A	450	ASN	0	0.021	0.010	40.049	0.000	0.000	0.000	0.000	0.000	0.000
450	A	451	SER	0	-0.051	-0.043	36.978	0.000	0.000	0.000	0.000	0.000	0.000
451	A	452	SER	0	-0.009	-0.029	32.700	0.000	0.000	0.000	0.000	0.000	0.000
452	A	453	CYS	0	-0.065	0.004	30.190	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	454	VAL	0	0.013	-0.004	31.470	0.001	0.001	0.000	0.000	0.000	0.000
454	A	455	ALA	0	-0.017	0.008	29.701	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	456	LEU	0	0.007	0.006	31.553	0.001	0.001	0.000	0.000	0.000	0.000
456	A	457	SER	0	-0.057	-0.047	31.990	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	458	ASN	0	0.065	0.019	30.613	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	459	ASP	-1	-0.869	-0.903	32.591	-0.013	-0.013	0.000	0.000	0.000	0.000
459	A	460	LYS	1	0.902	0.937	35.609	0.015	0.015	0.000	0.000	0.000	0.000
460	A	461	GLN	0	0.011	0.029	37.445	0.001	0.001	0.000	0.000	0.000	0.000
461	A	462	PHE	0	-0.006	-0.022	35.462	0.001	0.001	0.000	0.000	0.000	0.000
462	A	463	VAL	0	0.034	0.021	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	464	ALA	0	-0.028	-0.005	32.581	0.001	0.001	0.000	0.000	0.000	0.000
464	A	465	VAL	0	0.014	-0.008	33.962	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	466	GLY	0	0.022	0.001	32.930	0.001	0.001	0.000	0.000	0.000	0.000
466	A	467	GLY	0	0.051	0.024	33.928	0.000	0.000	0.000	0.000	0.000	0.000
467	A	468	GLN	0	0.007	-0.020	35.514	0.000	0.000	0.000	0.000	0.000	0.000
468	A	469	ASP	-1	-0.827	-0.910	37.086	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	470	SER	0	-0.058	-0.038	34.946	0.000	0.000	0.000	0.000	0.000	0.000
470	A	471	LYS	1	0.916	0.965	35.645	0.004	0.004	0.000	0.000	0.000	0.000
471	A	472	VAL	0	0.012	0.006	31.948	0.000	0.000	0.000	0.000	0.000	0.000
472	A	473	HIS	1	0.796	0.902	35.204	0.006	0.006	0.000	0.000	0.000	0.000
473	A	474	VAL	0	0.029	0.018	35.244	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	475	TYR	0	0.018	0.018	37.840	0.001	0.001	0.000	0.000	0.000	0.000
475	A	476	LYS	1	0.908	0.961	39.532	0.008	0.008	0.000	0.000	0.000	0.000
476	A	477	LEU	0	0.004	-0.005	40.135	0.000	0.000	0.000	0.000	0.000	0.000
477	A	478	SER	0	-0.010	-0.001	42.627	0.000	0.000	0.000	0.000	0.000	0.000
478	A	479	GLY	0	0.060	0.035	45.505	0.000	0.000	0.000	0.000	0.000	0.000
479	A	480	ALA	0	0.019	-0.007	44.520	0.000	0.000	0.000	0.000	0.000	0.000
480	A	481	SER	0	-0.058	-0.019	46.229	0.000	0.000	0.000	0.000	0.000	0.000
481	A	482	VAL	0	0.048	0.013	42.797	0.000	0.000	0.000	0.000	0.000	0.000
482	A	483	SER	0	-0.015	-0.010	44.371	0.001	0.001	0.000	0.000	0.000	0.000
483	A	484	GLU	-1	-0.836	-0.914	41.599	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	485	VAL	0	-0.040	-0.028	39.830	0.000	0.000	0.000	0.000	0.000	0.000
485	A	486	LYS	1	0.821	0.913	36.750	0.007	0.007	0.000	0.000	0.000	0.000
486	A	487	THR	0	0.004	0.013	38.992	0.000	0.000	0.000	0.000	0.000	0.000
487	A	488	ILE	0	-0.025	-0.005	32.819	0.000	0.000	0.000	0.000	0.000	0.000
488	A	489	VAL	0	-0.003	-0.002	35.751	0.000	0.000	0.000	0.000	0.000	0.000
489	A	490	HIS	0	-0.016	0.008	28.421	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	491	PRO	0	-0.065	-0.033	30.270	0.000	0.000	0.000	0.000	0.000	0.000
491	A	492	ALA	0	-0.004	-0.004	30.832	0.001	0.001	0.000	0.000	0.000	0.000
492	A	493	GLU	-1	-0.900	-0.953	32.934	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	494	ILE	0	0.014	0.020	30.232	0.001	0.001	0.000	0.000	0.000	0.000
494	A	495	THR	0	-0.061	-0.032	26.014	0.000	0.000	0.000	0.000	0.000	0.000
495	A	496	SER	0	-0.018	-0.030	25.076	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	497	VAL	0	0.020	-0.013	27.293	0.001	0.001	0.000	0.000	0.000	0.000
497	A	498	ALA	0	0.022	0.018	24.883	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	499	PHE	0	0.058	0.038	26.935	0.001	0.001	0.000	0.000	0.000	0.000
499	A	500	SER	0	-0.022	-0.001	25.213	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	501	ASN	0	0.070	0.020	24.291	0.003	0.003	0.000	0.000	0.000	0.000
501	A	502	ASN	0	-0.015	-0.005	27.246	0.001	0.001	0.000	0.000	0.000	0.000
502	A	503	GLY	0	-0.001	0.001	29.210	0.002	0.002	0.000	0.000	0.000	0.000
503	A	504	ALA	0	-0.024	-0.004	28.219	0.001	0.001	0.000	0.000	0.000	0.000
504	A	505	PHE	0	-0.010	-0.018	25.333	0.001	0.001	0.000	0.000	0.000	0.000
505	A	506	LEU	0	0.020	0.020	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	507	VAL	0	-0.044	-0.020	23.177	0.001	0.001	0.000	0.000	0.000	0.000
507	A	508	ALA	0	0.025	0.008	26.493	0.000	0.000	0.000	0.000	0.000	0.000
508	A	509	THR	0	0.012	0.008	23.075	0.000	0.000	0.000	0.000	0.000	0.000
509	A	510	ASP	-1	-0.710	-0.795	26.205	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	511	GLN	0	-0.009	-0.027	26.955	0.002	0.002	0.000	0.000	0.000	0.000
511	A	512	SER	0	-0.149	-0.083	28.041	0.001	0.001	0.000	0.000	0.000	0.000
512	A	513	ARG	1	0.857	0.919	22.816	-0.011	-0.011	0.000	0.000	0.000	0.000
513	A	514	LYS	1	0.925	0.983	22.726	0.005	0.005	0.000	0.000	0.000	0.000
514	A	515	VAL	0	0.026	0.017	20.163	0.000	0.000	0.000	0.000	0.000	0.000
515	A	516	ILE	0	-0.047	-0.033	23.155	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	517	PRO	0	0.007	0.013	23.292	0.000	0.000	0.000	0.000	0.000	0.000
517	A	518	TYR	0	-0.020	-0.055	25.999	0.001	0.001	0.000	0.000	0.000	0.000
518	A	519	SER	0	0.023	0.006	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	520	VAL	0	0.006	0.010	30.786	0.001	0.001	0.000	0.000	0.000	0.000
520	A	521	ALA	0	0.010	0.005	32.961	0.001	0.001	0.000	0.000	0.000	0.000
521	A	522	ASN	0	-0.042	-0.030	33.479	0.000	0.000	0.000	0.000	0.000	0.000
522	A	523	ASN	0	0.013	0.007	35.450	0.000	0.000	0.000	0.000	0.000	0.000
523	A	524	PHE	0	0.008	-0.016	33.229	0.000	0.000	0.000	0.000	0.000	0.000
524	A	525	GLU	-1	-0.852	-0.894	33.741	-0.006	-0.006	0.000	0.000	0.000	0.000
525	A	526	LEU	0	-0.010	-0.019	29.031	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	527	ALA	0	-0.008	0.006	26.089	0.000	0.000	0.000	0.000	0.000	0.000
527	A	528	HIS	1	0.873	0.948	21.992	0.014	0.014	0.000	0.000	0.000	0.000
528	A	529	THR	0	0.028	0.004	26.375	0.000	0.000	0.000	0.000	0.000	0.000
529	A	530	ASN	0	-0.007	0.006	21.584	0.002	0.002	0.000	0.000	0.000	0.000
530	A	531	SER	0	0.032	0.017	23.158	0.001	0.001	0.000	0.000	0.000	0.000
531	A	532	TRP	0	0.020	0.003	18.817	0.000	0.000	0.000	0.000	0.000	0.000
532	A	533	THR	0	-0.038	-0.043	20.455	0.001	0.001	0.000	0.000	0.000	0.000
533	A	534	PHE	0	0.062	0.031	15.123	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	535	HIS	0	0.005	0.035	16.493	0.000	0.000	0.000	0.000	0.000	0.000
535	A	536	THR	0	-0.041	-0.024	18.386	-0.007	-0.007	0.000	0.000	0.000	0.000
536	A	537	ALA	0	0.006	-0.014	20.791	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	538	LYS	1	1.018	1.010	22.506	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	539	VAL	0	0.013	0.032	21.110	0.003	0.003	0.000	0.000	0.000	0.000
539	A	540	ALA	0	-0.031	-0.033	22.128	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	541	CYS	0	-0.039	0.036	20.818	-0.004	-0.004	0.000	0.000	0.000	0.000
541	A	542	VAL	0	0.042	0.013	20.714	0.003	0.003	0.000	0.000	0.000	0.000
542	A	543	SER	0	0.012	0.011	19.656	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	544	TRP	0	-0.021	-0.027	19.565	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	545	SER	0	0.050	0.033	17.055	-0.006	-0.006	0.000	0.000	0.000	0.000
545	A	546	PRO	0	-0.007	-0.024	18.882	0.008	0.008	0.000	0.000	0.000	0.000
546	A	547	ASP	-1	-0.785	-0.897	18.145	-0.044	-0.044	0.000	0.000	0.000	0.000
547	A	548	ASN	0	-0.056	-0.015	21.271	0.006	0.006	0.000	0.000	0.000	0.000
548	A	549	VAL	0	-0.025	-0.004	18.607	0.005	0.005	0.000	0.000	0.000	0.000
549	A	550	ARG	1	0.818	0.889	11.041	0.137	0.137	0.000	0.000	0.000	0.000
550	A	551	LEU	0	-0.008	0.007	17.197	0.000	0.000	0.000	0.000	0.000	0.000
551	A	552	ALA	0	-0.004	0.000	15.174	0.000	0.000	0.000	0.000	0.000	0.000
552	A	553	THR	0	-0.002	-0.013	16.426	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	554	GLY	0	0.048	0.021	16.516	0.010	0.010	0.000	0.000	0.000	0.000
554	A	555	SER	0	0.013	-0.002	18.015	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	556	LEU	0	0.031	-0.016	19.488	0.002	0.002	0.000	0.000	0.000	0.000
556	A	557	ASP	-1	-0.817	-0.901	17.537	0.063	0.063	0.000	0.000	0.000	0.000
557	A	558	ASN	0	0.007	-0.003	16.449	0.023	0.023	0.000	0.000	0.000	0.000
558	A	559	SER	0	-0.144	-0.053	13.178	0.010	0.010	0.000	0.000	0.000	0.000
559	A	560	VAL	0	0.067	0.023	12.123	-0.031	-0.031	0.000	0.000	0.000	0.000
560	A	561	ILE	0	-0.038	-0.009	12.018	0.048	0.048	0.000	0.000	0.000	0.000
561	A	562	VAL	0	0.019	0.007	11.128	-0.027	-0.027	0.000	0.000	0.000	0.000
562	A	563	TRP	0	-0.007	-0.022	12.948	0.004	0.004	0.000	0.000	0.000	0.000
563	A	564	ASN	0	0.061	0.004	14.700	-0.005	-0.005	0.000	0.000	0.000	0.000
564	A	565	MET	0	-0.009	-0.005	16.639	0.003	0.003	0.000	0.000	0.000	0.000
565	A	566	ASN	0	0.010	0.007	18.534	0.002	0.002	0.000	0.000	0.000	0.000
566	A	567	LYS	1	0.860	0.957	15.024	0.035	0.035	0.000	0.000	0.000	0.000
567	A	568	PRO	0	0.006	0.002	17.113	-0.005	-0.005	0.000	0.000	0.000	0.000
568	A	569	SER	0	-0.003	-0.014	18.142	0.004	0.004	0.000	0.000	0.000	0.000
569	A	570	ASP	-1	-0.908	-0.942	13.366	-0.065	-0.065	0.000	0.000	0.000	0.000
570	A	571	HIS	0	-0.047	-0.023	10.187	0.018	0.018	0.000	0.000	0.000	0.000
571	A	572	PRO	0	-0.021	-0.002	11.651	-0.017	-0.017	0.000	0.000	0.000	0.000
572	A	573	ILE	0	0.056	0.040	6.973	0.007	0.007	0.000	0.000	0.000	0.000
573	A	574	ILE	0	-0.028	-0.024	8.500	-0.027	-0.027	0.000	0.000	0.000	0.000
574	A	575	ILE	0	0.017	0.035	7.763	0.228	0.228	0.000	0.000	0.000	0.000
575	A	576	LYS	1	0.907	0.930	9.173	-0.288	-0.288	0.000	0.000	0.000	0.000
576	A	577	GLY	0	0.006	-0.004	10.766	0.022	0.022	0.000	0.000	0.000	0.000
577	A	578	ALA	0	0.039	0.036	11.446	-0.018	-0.018	0.000	0.000	0.000	0.000
578	A	579	HIS	0	-0.039	-0.014	12.415	-0.048	-0.048	0.000	0.000	0.000	0.000
579	A	580	ALA	0	0.032	0.007	15.618	0.008	0.008	0.000	0.000	0.000	0.000
580	A	581	MET	0	-0.004	0.041	16.850	-0.013	-0.013	0.000	0.000	0.000	0.000
581	A	582	SER	0	0.022	0.013	19.180	-0.011	-0.011	0.000	0.000	0.000	0.000
582	A	583	SER	0	-0.038	-0.003	19.246	0.008	0.008	0.000	0.000	0.000	0.000
583	A	584	VAL	0	-0.019	0.003	16.089	-0.006	-0.006	0.000	0.000	0.000	0.000
584	A	585	ASN	0	-0.027	-0.052	19.381	0.004	0.004	0.000	0.000	0.000	0.000
585	A	586	SER	0	-0.016	-0.020	20.942	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	587	VAL	0	0.028	-0.005	16.860	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	588	ILE	0	-0.019	-0.003	18.222	0.005	0.005	0.000	0.000	0.000	0.000
588	A	589	TRP	0	-0.055	-0.008	13.646	-0.016	-0.016	0.000	0.000	0.000	0.000
589	A	590	LEU	0	-0.011	-0.009	17.207	0.009	0.009	0.000	0.000	0.000	0.000
590	A	591	ASN	0	0.042	0.017	15.828	-0.004	-0.004	0.000	0.000	0.000	0.000
591	A	592	GLU	-1	-0.882	-0.942	16.356	-0.087	-0.087	0.000	0.000	0.000	0.000
592	A	593	THR	0	-0.053	-0.019	11.743	-0.011	-0.011	0.000	0.000	0.000	0.000
593	A	594	THR	0	-0.002	-0.001	11.727	-0.078	-0.078	0.000	0.000	0.000	0.000
594	A	595	ILE	0	-0.015	0.002	12.116	0.042	0.042	0.000	0.000	0.000	0.000
595	A	596	VAL	0	0.015	0.023	13.783	-0.024	-0.024	0.000	0.000	0.000	0.000
596	A	597	SER	0	-0.030	-0.034	14.971	0.011	0.011	0.000	0.000	0.000	0.000
597	A	598	ALA	0	0.032	0.013	16.887	-0.007	-0.007	0.000	0.000	0.000	0.000
598	A	599	GLY	0	0.022	0.011	19.766	0.007	0.007	0.000	0.000	0.000	0.000
599	A	600	GLN	0	0.000	-0.007	20.954	-0.004	-0.004	0.000	0.000	0.000	0.000
600	A	601	ASP	-1	-0.780	-0.900	19.023	-0.016	-0.016	0.000	0.000	0.000	0.000
601	A	602	SER	0	-0.080	-0.047	22.680	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	603	ASN	0	-0.009	-0.018	18.286	-0.013	-0.013	0.000	0.000	0.000	0.000
603	A	604	ILE	0	0.035	0.009	18.689	0.006	0.006	0.000	0.000	0.000	0.000
604	A	605	LYS	1	0.834	0.905	13.320	0.025	0.025	0.000	0.000	0.000	0.000
605	A	606	PHE	0	0.038	0.035	13.648	0.016	0.016	0.000	0.000	0.000	0.000
606	A	607	TRP	0	-0.015	-0.029	7.932	-0.021	-0.021	0.000	0.000	0.000	0.000
607	A	608	ASN	0	0.012	0.014	8.052	-0.077	-0.077	0.000	0.000	0.000	0.000
608	A	609	VAL	0	0.008	-0.012	7.045	-0.270	-0.270	0.000	0.000	0.000	0.000
609	A	610	PRO	0	0.019	0.021	6.563	0.199	0.199	0.000	0.000	0.000	0.000
610	A	611	PHE	0	0.014	0.015	9.454	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)