FMO DATABASE

FMODB ID: KGVQ3

Calculation Name: 2ZCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZCI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AEM1

Base Structure: X-ray

Registration Date: 2023-09-23

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	586
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12951225.417883
FMO2-HF: Nuclear repulsion	12720872.240322
FMO2-HF: Total energy	-230353.177561
FMO2-MP2: Total energy	-231015.119135

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
-0.809	4.9	0.417	-2.824	-3.303	0.001

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.030

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	15	THR	0	0.034	0.015	2.897	-1.409	2.397	0.098	-1.923	-1.981	0.009
4	A	16	LYS	1	0.917	0.944	3.653	1.945	2.243	0.013	-0.126	-0.185	-0.001
5	A	17	ASN	0	0.014	0.015	6.423	0.427	0.427	0.000	0.000	0.000	0.000
6	A	18	LYS	1	0.988	0.991	7.330	0.251	0.251	0.000	0.000	0.000	0.000
7	A	19	GLU	-1	-0.902	-0.936	9.197	0.008	0.008	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.021	-0.018	6.638	0.055	0.055	0.000	0.000	0.000	0.000
9	A	21	LEU	0	-0.047	-0.043	3.100	-0.246	0.132	0.097	-0.105	-0.371	0.000
10	A	22	ASN	0	-0.049	-0.009	6.933	0.240	0.240	0.000	0.000	0.000	0.000
11	A	23	TRP	0	0.065	0.030	10.236	0.063	0.063	0.000	0.000	0.000	0.000
12	A	24	ILE	0	0.007	0.000	5.597	0.026	0.026	0.000	0.000	0.000	0.000
13	A	25	ALA	0	-0.038	-0.010	9.029	0.078	0.078	0.000	0.000	0.000	0.000
14	A	26	ASP	-1	-0.877	-0.943	10.002	0.224	0.224	0.000	0.000	0.000	0.000
15	A	27	ALA	0	-0.029	-0.003	12.288	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	28	VAL	0	0.000	-0.017	9.021	0.004	0.004	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.980	-0.987	12.341	0.409	0.409	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.071	-0.031	14.897	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	31	PHE	0	0.011	-0.017	15.196	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	32	GLN	0	-0.082	-0.024	15.591	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	33	PRO	0	0.014	0.011	12.159	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.956	-0.977	14.180	0.436	0.436	0.000	0.000	0.000	0.000
23	A	35	ALA	0	-0.052	-0.028	11.248	0.114	0.114	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.003	0.002	6.932	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.013	0.003	7.561	0.347	0.347	0.000	0.000	0.000	0.000
26	A	38	PHE	0	-0.041	-0.041	3.282	-1.700	-0.473	0.209	-0.670	-0.766	-0.007
27	A	39	VAL	0	-0.004	0.015	6.929	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.847	-0.903	9.780	-0.395	-0.395	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.091	0.054	11.069	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	42	SER	0	-0.138	-0.089	14.165	0.046	0.046	0.000	0.000	0.000	0.000
31	A	43	GLN	0	0.016	0.002	16.309	0.012	0.012	0.000	0.000	0.000	0.000
32	A	44	ALA	0	0.012	0.011	17.030	0.019	0.019	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.847	-0.952	12.141	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	46	TRP	0	-0.004	-0.006	16.098	0.026	0.026	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.856	-0.930	19.060	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	48	ARG	1	0.944	0.972	13.136	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	49	MET	0	-0.005	0.028	14.244	0.006	0.006	0.000	0.000	0.000	0.000
38	A	50	ALA	0	0.002	-0.008	19.418	0.008	0.008	0.000	0.000	0.000	0.000
39	A	51	GLU	-1	-0.989	-1.004	22.363	0.045	0.045	0.000	0.000	0.000	0.000
40	A	52	ASP	-1	-0.823	-0.896	18.454	0.160	0.160	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.065	-0.044	21.700	0.001	0.001	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.056	-0.039	24.073	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.998	-0.993	24.386	0.109	0.109	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.039	-0.012	24.307	0.001	0.001	0.000	0.000	0.000	0.000
45	A	57	GLY	0	-0.062	-0.024	26.356	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.102	-0.069	25.262	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	59	LEU	0	-0.067	-0.032	24.857	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	60	ILE	0	0.025	0.025	28.873	0.004	0.004	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.857	0.917	28.946	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.023	-0.006	31.435	0.001	0.001	0.000	0.000	0.000	0.000
51	A	63	ASN	0	-0.026	-0.030	34.233	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.790	-0.883	31.185	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-1.005	-0.990	35.210	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.869	0.937	37.934	0.002	0.002	0.000	0.000	0.000	0.000
55	A	67	ARG	1	0.871	0.930	34.674	0.012	0.012	0.000	0.000	0.000	0.000
56	A	68	PRO	0	0.055	0.046	32.332	0.004	0.004	0.000	0.000	0.000	0.000
57	A	69	ASN	0	-0.068	-0.060	25.685	0.004	0.004	0.000	0.000	0.000	0.000
58	A	70	SER	0	0.011	0.018	28.234	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	71	TYR	0	-0.010	-0.013	26.123	0.008	0.008	0.000	0.000	0.000	0.000
60	A	72	LEU	0	-0.020	0.001	30.009	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.044	0.016	28.270	0.007	0.007	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.914	0.959	30.241	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	75	SER	0	0.049	0.047	31.012	0.004	0.004	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.053	0.033	31.975	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	77	PRO	0	0.036	0.021	33.862	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.025	-0.033	34.232	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.860	-0.945	29.165	0.055	0.055	0.000	0.000	0.000	0.000
68	A	80	VAL	0	0.058	0.034	31.897	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	81	ALA	0	-0.043	-0.014	32.875	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	82	ARG	1	0.887	0.941	32.487	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	83	VAL	0	0.088	0.032	30.656	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	84	GLU	-1	-0.838	-0.880	33.029	0.005	0.005	0.000	0.000	0.000	0.000
73	A	85	SER	0	-0.081	-0.039	35.115	0.001	0.001	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.871	0.936	31.744	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	87	THR	0	0.040	0.017	29.821	0.003	0.003	0.000	0.000	0.000	0.000
76	A	88	PHE	0	-0.022	-0.020	29.762	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	89	ILE	0	-0.033	-0.008	29.362	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	CYS	0	-0.021	-0.024	28.232	0.003	0.003	0.000	0.000	0.000	0.000
79	A	91	SER	0	0.074	0.050	29.203	0.000	0.000	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.935	-0.977	29.328	0.001	0.001	0.000	0.000	0.000	0.000
81	A	93	LYS	1	0.882	0.945	32.595	0.014	0.014	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.892	-0.949	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.774	-0.860	37.487	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.906	-0.955	34.362	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	97	ALA	0	-0.062	-0.013	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.005	-0.014	35.590	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	99	PRO	0	0.011	0.005	39.239	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	THR	0	-0.062	-0.040	38.064	0.000	0.000	0.000	0.000	0.000	0.000
89	A	101	ASN	0	-0.053	-0.005	34.726	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.051	-0.005	34.744	0.001	0.001	0.000	0.000	0.000	0.000
91	A	103	TRP	0	0.002	-0.025	33.875	0.001	0.001	0.000	0.000	0.000	0.000
92	A	104	ALA	0	-0.030	-0.022	32.541	0.003	0.003	0.000	0.000	0.000	0.000
93	A	105	PRO	0	0.011	0.019	32.436	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	PRO	0	0.090	0.041	28.165	0.007	0.007	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.017	0.002	25.534	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.010	-0.013	28.228	0.007	0.007	0.000	0.000	0.000	0.000
97	A	109	MET	0	0.063	0.033	28.030	0.005	0.005	0.000	0.000	0.000	0.000
98	A	110	LYS	1	0.813	0.904	21.342	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.876	-0.922	24.947	0.090	0.090	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.814	-0.889	27.229	0.082	0.082	0.000	0.000	0.000	0.000
101	A	113	MET	0	-0.022	-0.005	24.082	0.005	0.005	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.001	-0.038	22.672	0.014	0.014	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.812	0.914	23.711	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	116	HIS	0	-0.119	-0.069	25.839	0.010	0.010	0.000	0.000	0.000	0.000
105	A	117	TYR	0	-0.035	-0.037	20.204	0.003	0.003	0.000	0.000	0.000	0.000
106	A	118	ALA	0	-0.016	-0.009	20.641	0.026	0.026	0.000	0.000	0.000	0.000
107	A	119	GLY	0	-0.002	0.008	19.999	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	120	SER	0	-0.042	-0.040	20.776	0.000	0.000	0.000	0.000	0.000	0.000
109	A	121	MET	0	-0.030	-0.008	15.191	0.010	0.010	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.970	1.007	17.916	-0.212	-0.212	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.032	0.023	19.337	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.785	0.851	17.948	-0.204	-0.204	0.000	0.000	0.000	0.000
113	A	125	THR	0	0.013	0.004	12.361	0.081	0.081	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.002	0.004	11.112	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	127	TYR	0	-0.017	-0.012	10.979	0.122	0.122	0.000	0.000	0.000	0.000
116	A	128	VAL	0	0.006	-0.004	6.679	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.064	0.025	9.595	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	130	PRO	0	-0.002	-0.003	8.814	0.006	0.006	0.000	0.000	0.000	0.000
119	A	131	PHE	0	-0.029	-0.039	11.600	0.020	0.020	0.000	0.000	0.000	0.000
120	A	132	CYS	0	-0.004	-0.005	15.216	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	133	MET	0	-0.054	-0.010	18.105	0.023	0.023	0.000	0.000	0.000	0.000
122	A	134	GLY	0	0.067	0.033	21.478	0.004	0.004	0.000	0.000	0.000	0.000
123	A	135	PRO	0	-0.029	-0.017	22.538	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	136	ILE	0	0.038	0.032	17.328	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.065	-0.049	20.802	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.873	-0.943	22.991	-0.177	-0.177	0.000	0.000	0.000	0.000
127	A	139	PRO	0	-0.074	-0.039	22.138	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	140	ASP	-1	-0.996	-0.995	21.653	-0.236	-0.236	0.000	0.000	0.000	0.000
129	A	141	PRO	0	0.004	0.029	19.110	0.017	0.017	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.867	0.929	20.175	0.131	0.131	0.000	0.000	0.000	0.000
131	A	143	LEU	0	0.041	0.018	15.095	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.021	-0.014	15.575	0.032	0.032	0.000	0.000	0.000	0.000
133	A	145	VAL	0	-0.021	0.000	9.568	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	146	GLN	0	-0.024	-0.022	12.892	0.009	0.009	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.022	-0.004	10.146	0.002	0.002	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.005	-0.052	13.290	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.709	-0.829	15.032	0.213	0.213	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.028	0.015	17.421	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.821	-0.936	16.941	0.141	0.141	0.000	0.000	0.000	0.000
140	A	152	TYR	0	0.021	-0.005	18.665	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.022	-0.008	18.201	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	154	VAL	0	-0.002	-0.001	14.951	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	155	MET	0	0.041	0.017	17.586	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	156	SER	0	0.018	0.002	20.210	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	157	MET	0	-0.036	-0.026	16.945	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.825	0.955	18.147	0.106	0.106	0.000	0.000	0.000	0.000
147	A	159	ILE	0	0.021	0.016	19.776	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.038	-0.002	22.763	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.050	-0.058	18.975	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	162	ARG	1	0.916	0.981	18.999	0.159	0.159	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.023	0.004	14.506	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	164	GLY	0	-0.003	0.002	12.120	0.006	0.006	0.000	0.000	0.000	0.000
153	A	165	ILE	0	0.002	-0.028	7.608	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	166	GLU	-1	-0.930	-0.961	11.031	-0.421	-0.421	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.005	0.004	13.489	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.016	-0.001	5.641	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.943	-0.987	10.229	-1.314	-1.314	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.870	0.944	11.767	0.410	0.410	0.000	0.000	0.000	0.000
159	A	171	ILE	0	-0.016	0.026	10.788	0.035	0.035	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.039	0.028	11.177	0.055	0.055	0.000	0.000	0.000	0.000
161	A	173	ALA	0	-0.087	-0.076	9.963	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	174	ASN	0	-0.032	-0.043	11.031	0.063	0.063	0.000	0.000	0.000	0.000
163	A	175	GLY	0	0.054	0.070	13.325	0.063	0.063	0.000	0.000	0.000	0.000
164	A	176	SER	0	0.019	-0.013	13.567	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	177	PHE	0	-0.035	-0.021	11.398	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	178	VAL	0	0.009	0.012	15.739	0.025	0.025	0.000	0.000	0.000	0.000
167	A	179	ARG	1	0.918	0.976	14.166	0.025	0.025	0.000	0.000	0.000	0.000
168	A	180	CYS	0	-0.040	0.000	15.458	0.012	0.012	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.027	0.007	15.463	0.006	0.006	0.000	0.000	0.000	0.000
170	A	182	HIS	0	0.001	0.003	16.916	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	183	SER	0	0.027	0.007	17.957	0.018	0.018	0.000	0.000	0.000	0.000
172	A	184	VAL	0	-0.003	-0.019	20.290	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.001	-0.009	22.771	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.059	-0.024	23.730	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.012	0.033	22.463	0.006	0.006	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.049	-0.019	22.584	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.956	-0.995	23.520	0.218	0.218	0.000	0.000	0.000	0.000
178	A	190	PRO	0	-0.053	-0.046	24.557	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	191	GLY	0	-0.094	-0.040	26.070	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	192	GLN	0	-0.032	-0.025	27.477	0.006	0.006	0.000	0.000	0.000	0.000
181	A	193	GLU	-1	-0.846	-0.899	27.405	0.149	0.149	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.700	-0.808	24.342	0.156	0.156	0.000	0.000	0.000	0.000
183	A	195	VAL	0	-0.115	-0.054	27.615	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	196	ALA	0	0.087	0.042	27.786	0.005	0.005	0.000	0.000	0.000	0.000
185	A	197	TRP	0	-0.062	-0.036	27.370	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.036	0.026	24.359	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	CYS	0	-0.120	-0.059	26.691	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	200	ASN	0	0.002	0.003	27.720	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.869	-0.919	29.613	0.059	0.059	0.000	0.000	0.000	0.000
190	A	202	THR	0	-0.137	-0.051	29.403	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.863	0.902	28.724	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	204	TYR	0	-0.062	-0.033	26.947	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	205	ILE	0	0.013	0.010	25.856	0.003	0.003	0.000	0.000	0.000	0.000
194	A	206	THR	0	0.007	-0.016	25.279	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	207	GLN	0	0.032	0.025	24.555	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	208	PHE	0	0.036	-0.001	22.945	0.005	0.005	0.000	0.000	0.000	0.000
197	A	209	PRO	0	0.055	0.019	24.474	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.787	-0.884	26.390	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	211	THR	0	-0.077	-0.069	21.559	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.779	0.891	20.778	0.054	0.054	0.000	0.000	0.000	0.000
201	A	213	GLU	-1	-0.820	-0.868	19.084	0.009	0.009	0.000	0.000	0.000	0.000
202	A	214	ILE	0	-0.015	-0.009	19.792	0.003	0.003	0.000	0.000	0.000	0.000
203	A	215	TRP	0	-0.044	-0.032	19.056	0.015	0.015	0.000	0.000	0.000	0.000
204	A	216	SER	0	-0.003	-0.017	21.189	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	217	TYR	0	0.010	0.029	21.918	0.019	0.019	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.042	0.033	24.326	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	219	SER	0	0.007	-0.010	25.697	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.062	0.034	24.234	0.005	0.005	0.000	0.000	0.000	0.000
209	A	221	TYR	0	-0.014	-0.005	25.275	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	222	GLY	0	0.039	0.022	27.582	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	223	GLY	0	0.005	-0.016	25.815	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	224	ASN	0	-0.061	-0.030	26.576	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	225	ALA	0	0.023	0.048	22.578	0.006	0.006	0.000	0.000	0.000	0.000
214	A	226	ILE	0	-0.022	-0.003	21.222	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	227	LEU	0	0.019	0.008	19.029	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	228	ALA	0	0.068	0.026	20.499	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	229	LYS	1	0.899	0.972	21.983	0.038	0.038	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.839	0.929	25.634	0.041	0.041	0.000	0.000	0.000	0.000
219	A	231	CYS	0	-0.023	-0.002	23.913	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	232	TYR	0	0.035	0.001	18.645	0.003	0.003	0.000	0.000	0.000	0.000
221	A	233	ALA	0	-0.002	-0.019	23.656	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.029	-0.011	26.099	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	235	ARG	1	0.837	0.935	27.661	0.010	0.010	0.000	0.000	0.000	0.000
224	A	236	ILE	0	-0.007	-0.016	22.800	0.000	0.000	0.000	0.000	0.000	0.000
225	A	237	ALA	0	0.012	0.019	26.029	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	238	SER	0	0.008	-0.003	27.038	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	239	VAL	0	-0.035	-0.004	27.787	0.001	0.001	0.000	0.000	0.000	0.000
228	A	240	MET	0	0.034	0.013	22.099	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.027	0.005	27.852	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	242	ARG	1	0.746	0.858	30.801	0.042	0.042	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.884	-0.952	27.853	-0.061	-0.061	0.000	0.000	0.000	0.000
232	A	244	GLU	-1	-0.875	-0.942	26.250	-0.112	-0.112	0.000	0.000	0.000	0.000
233	A	245	GLY	0	-0.035	0.000	30.988	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	246	TRP	0	-0.102	-0.064	26.910	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	247	MET	0	-0.027	-0.003	33.340	0.005	0.005	0.000	0.000	0.000	0.000
236	A	248	ALA	0	0.028	0.020	29.892	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.765	-0.877	31.882	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	250	HIS	0	-0.045	-0.042	33.291	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	251	MET	0	-0.075	-0.038	35.018	0.003	0.003	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.022	0.023	35.095	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	253	ILE	0	0.031	0.002	33.265	0.000	0.000	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.035	-0.005	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	255	LYS	1	0.877	0.945	39.072	0.071	0.071	0.000	0.000	0.000	0.000
244	A	256	LEU	0	-0.022	-0.002	40.968	0.003	0.003	0.000	0.000	0.000	0.000
245	A	257	ILE	0	-0.025	-0.009	42.846	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	258	ASN	0	0.009	0.003	46.591	0.002	0.002	0.000	0.000	0.000	0.000
247	A	259	PRO	0	-0.040	-0.040	50.345	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	260	GLU	-1	-0.962	-0.997	51.598	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	261	GLY	0	0.007	0.028	49.870	0.000	0.000	0.000	0.000	0.000	0.000
250	A	262	LYS	1	0.893	0.967	47.554	0.048	0.048	0.000	0.000	0.000	0.000
251	A	263	ALA	0	-0.016	-0.012	42.957	0.001	0.001	0.000	0.000	0.000	0.000
252	A	264	TYR	0	-0.118	-0.149	44.584	0.000	0.000	0.000	0.000	0.000	0.000
253	A	265	HIS	0	-0.002	0.003	38.977	0.000	0.000	0.000	0.000	0.000	0.000
254	A	266	ILE	0	-0.019	-0.002	41.530	0.002	0.002	0.000	0.000	0.000	0.000
255	A	267	ALA	0	0.053	0.029	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	268	ALA	0	0.002	-0.022	39.469	0.003	0.003	0.000	0.000	0.000	0.000
257	A	269	ALA	0	0.002	0.022	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	270	PHE	0	0.003	-0.007	40.323	0.002	0.002	0.000	0.000	0.000	0.000
259	A	271	PRO	0	0.029	0.023	40.188	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	272	SER	0	-0.134	-0.053	39.789	0.002	0.002	0.000	0.000	0.000	0.000
261	A	273	ALA	0	0.085	0.053	36.760	0.002	0.002	0.000	0.000	0.000	0.000
262	A	274	CYS	0	0.095	0.025	37.948	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	275	GLY	0	-0.018	-0.005	40.522	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	276	LYS	1	0.836	0.929	35.814	0.037	0.037	0.000	0.000	0.000	0.000
265	A	277	THR	0	-0.007	-0.015	36.448	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	278	ASN	0	0.008	-0.010	38.891	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	279	LEU	0	-0.045	-0.006	42.341	0.000	0.000	0.000	0.000	0.000	0.000
268	A	280	ALA	0	-0.002	-0.011	37.527	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	281	MET	0	-0.048	-0.016	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	282	ILE	0	0.017	0.030	40.401	0.002	0.002	0.000	0.000	0.000	0.000
271	A	283	THR	0	-0.006	-0.019	44.016	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	284	PRO	0	-0.077	-0.042	46.187	0.002	0.002	0.000	0.000	0.000	0.000
273	A	285	THR	0	-0.016	0.009	49.316	0.000	0.000	0.000	0.000	0.000	0.000
274	A	286	ILE	0	-0.046	-0.008	52.441	0.001	0.001	0.000	0.000	0.000	0.000
275	A	287	PRO	0	0.007	-0.027	52.982	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	288	GLY	0	-0.010	-0.009	52.504	0.000	0.000	0.000	0.000	0.000	0.000
277	A	289	TRP	0	0.049	0.046	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	290	THR	0	-0.051	-0.023	45.766	0.000	0.000	0.000	0.000	0.000	0.000
279	A	291	ALA	0	0.026	0.002	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	292	GLN	0	0.002	-0.015	38.733	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	293	VAL	0	-0.008	0.019	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	VAL	0	0.018	0.022	33.097	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	295	GLY	0	0.052	-0.002	32.486	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.830	-0.923	33.063	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	297	ASP	-1	-0.851	-0.929	31.188	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	298	ILE	0	0.010	0.003	28.587	0.004	0.004	0.000	0.000	0.000	0.000
287	A	299	ALA	0	0.017	0.018	31.524	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	300	TRP	0	-0.037	-0.020	23.556	0.000	0.000	0.000	0.000	0.000	0.000
289	A	301	LEU	0	0.032	-0.002	31.037	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	302	LYS	1	0.967	0.974	29.100	0.114	0.114	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.017	0.001	34.509	0.000	0.000	0.000	0.000	0.000	0.000
292	A	304	ARG	1	0.892	0.962	34.115	0.094	0.094	0.000	0.000	0.000	0.000
293	A	305	GLU	-1	-0.920	-0.971	37.498	-0.086	-0.086	0.000	0.000	0.000	0.000
294	A	306	ASP	-1	-0.877	-0.921	40.887	-0.069	-0.069	0.000	0.000	0.000	0.000
295	A	307	GLY	0	0.011	0.005	41.342	0.004	0.004	0.000	0.000	0.000	0.000
296	A	308	LEU	0	-0.011	0.006	37.655	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	309	TYR	0	-0.036	-0.063	35.040	0.001	0.001	0.000	0.000	0.000	0.000
298	A	310	ALA	0	-0.007	-0.007	33.798	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	311	VAL	0	0.041	0.021	27.513	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	312	ASN	0	0.036	0.017	29.263	0.007	0.007	0.000	0.000	0.000	0.000
301	A	313	PRO	0	-0.029	-0.017	25.384	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	314	GLU	-1	-0.863	-0.948	24.316	-0.069	-0.069	0.000	0.000	0.000	0.000
303	A	315	ASN	0	-0.083	-0.062	22.348	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	316	GLY	0	0.045	0.025	25.377	0.000	0.000	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.008	-0.001	27.334	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.047	-0.024	28.536	0.003	0.003	0.000	0.000	0.000	0.000
307	A	319	GLY	0	0.021	0.029	30.610	0.002	0.002	0.000	0.000	0.000	0.000
308	A	320	VAL	0	-0.056	-0.028	34.278	0.003	0.003	0.000	0.000	0.000	0.000
309	A	321	ALA	0	0.023	0.005	36.536	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	322	PRO	0	-0.006	-0.009	38.231	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	323	GLY	0	-0.052	-0.017	41.672	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	324	THR	0	-0.040	-0.002	39.549	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	325	ASN	0	0.056	0.050	42.600	0.001	0.001	0.000	0.000	0.000	0.000
314	A	326	TYR	0	-0.082	-0.144	42.469	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	327	ALA	0	-0.048	-0.020	46.119	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	328	SER	0	-0.084	-0.043	45.622	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	329	ASN	0	0.013	-0.007	40.327	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	330	PRO	0	0.099	0.039	42.180	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	331	ILE	0	0.009	0.030	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	332	ALA	0	0.038	0.051	37.864	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	333	MET	0	-0.056	-0.009	37.671	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	334	LYS	1	0.961	0.970	38.910	0.033	0.033	0.000	0.000	0.000	0.000
323	A	335	THR	0	-0.030	-0.057	33.442	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	336	MET	0	-0.017	0.000	33.988	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.878	-0.863	35.353	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	338	PRO	0	-0.028	-0.015	33.264	0.002	0.002	0.000	0.000	0.000	0.000
327	A	339	GLY	0	-0.003	0.025	32.437	0.000	0.000	0.000	0.000	0.000	0.000
328	A	340	ASN	0	-0.017	-0.013	27.251	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	341	THR	0	-0.066	-0.021	27.993	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	342	LEU	0	0.018	0.023	24.481	0.005	0.005	0.000	0.000	0.000	0.000
331	A	343	PHE	0	0.033	-0.005	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	344	THR	0	-0.036	-0.014	29.653	0.006	0.006	0.000	0.000	0.000	0.000
333	A	345	ASN	0	0.026	-0.011	31.931	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	346	VAL	0	-0.010	-0.005	35.299	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	347	ALA	0	0.018	0.028	37.521	0.004	0.004	0.000	0.000	0.000	0.000
336	A	348	LEU	0	-0.006	-0.009	37.224	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	349	THR	0	0.010	-0.001	39.823	0.002	0.002	0.000	0.000	0.000	0.000
338	A	350	ASP	-1	-0.820	-0.899	41.655	0.016	0.016	0.000	0.000	0.000	0.000
339	A	351	ASP	-1	-0.947	-0.960	42.803	0.005	0.005	0.000	0.000	0.000	0.000
340	A	352	GLY	0	0.022	0.007	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	353	ASP	-1	-0.807	-0.908	37.646	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	354	ILE	0	-0.064	-0.038	35.863	0.003	0.003	0.000	0.000	0.000	0.000
343	A	355	TRP	0	-0.009	-0.036	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	356	TRP	0	-0.030	-0.058	37.207	0.002	0.002	0.000	0.000	0.000	0.000
345	A	357	GLU	-1	-0.704	-0.860	42.393	0.005	0.005	0.000	0.000	0.000	0.000
346	A	358	GLY	0	-0.036	-0.034	44.556	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	MET	0	-0.005	0.027	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	360	ASP	-1	-0.831	-0.913	45.796	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	361	GLY	0	-0.033	0.003	47.149	0.001	0.001	0.000	0.000	0.000	0.000
350	A	362	ASP	-1	-0.921	-0.983	48.199	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	363	ALA	0	-0.009	-0.003	50.494	0.001	0.001	0.000	0.000	0.000	0.000
352	A	364	PRO	0	0.030	0.039	46.568	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	ALA	0	-0.031	-0.024	49.684	0.001	0.001	0.000	0.000	0.000	0.000
354	A	366	HIS	1	0.740	0.826	45.327	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	367	LEU	0	-0.025	0.011	43.695	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	368	ILE	0	0.000	0.011	39.913	0.002	0.002	0.000	0.000	0.000	0.000
357	A	369	ASP	-1	-0.750	-0.889	41.519	0.023	0.023	0.000	0.000	0.000	0.000
358	A	370	TRP	0	-0.056	-0.035	36.349	0.004	0.004	0.000	0.000	0.000	0.000
359	A	371	MET	0	-0.056	-0.047	36.967	0.003	0.003	0.000	0.000	0.000	0.000
360	A	372	GLY	0	-0.063	-0.016	39.264	0.004	0.004	0.000	0.000	0.000	0.000
361	A	373	ASN	0	-0.043	-0.019	39.924	0.003	0.003	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.896	-0.933	43.653	0.023	0.023	0.000	0.000	0.000	0.000
363	A	375	TRP	0	-0.011	0.000	45.721	0.000	0.000	0.000	0.000	0.000	0.000
364	A	376	THR	0	0.029	0.014	47.555	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	377	PRO	0	-0.028	-0.029	50.915	0.000	0.000	0.000	0.000	0.000	0.000
366	A	378	GLU	-1	-0.990	-0.999	52.391	0.011	0.011	0.000	0.000	0.000	0.000
367	A	379	SER	0	-0.024	-0.011	49.558	0.001	0.001	0.000	0.000	0.000	0.000
368	A	380	ASP	-1	-0.931	-0.954	51.600	0.010	0.010	0.000	0.000	0.000	0.000
369	A	381	GLU	-1	-1.058	-1.021	46.560	0.020	0.020	0.000	0.000	0.000	0.000
370	A	382	ASN	0	-0.046	-0.039	44.099	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	ALA	0	0.071	0.040	43.714	0.002	0.002	0.000	0.000	0.000	0.000
372	A	384	ALA	0	-0.034	-0.004	39.883	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	HIS	0	0.038	0.037	37.628	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	386	PRO	0	0.033	0.018	39.479	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.065	-0.017	33.812	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	388	SER	0	-0.014	-0.033	35.256	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.822	0.917	31.620	0.007	0.007	0.000	0.000	0.000	0.000
378	A	390	TYR	0	0.044	0.025	32.023	0.003	0.003	0.000	0.000	0.000	0.000
379	A	391	CYS	0	-0.077	-0.025	26.834	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	392	VAL	0	0.052	0.025	28.766	0.002	0.002	0.000	0.000	0.000	0.000
381	A	393	ALA	0	0.068	0.029	26.613	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	394	ILE	0	0.009	0.008	27.964	0.006	0.006	0.000	0.000	0.000	0.000
383	A	395	ASP	-1	-0.879	-0.939	26.868	-0.114	-0.114	0.000	0.000	0.000	0.000
384	A	396	GLN	0	-0.139	-0.060	29.956	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	397	SER	0	-0.027	-0.027	31.969	0.006	0.006	0.000	0.000	0.000	0.000
386	A	398	PRO	0	-0.023	-0.008	34.935	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	399	ALA	0	-0.053	-0.032	37.967	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	400	ALA	0	0.039	0.032	33.726	0.001	0.001	0.000	0.000	0.000	0.000
389	A	401	ALA	0	-0.023	-0.013	35.697	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	402	PRO	0	-0.021	-0.012	34.182	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	403	GLU	-1	-0.761	-0.901	32.764	-0.086	-0.086	0.000	0.000	0.000	0.000
392	A	404	PHE	0	-0.052	-0.022	27.306	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	405	ASN	0	-0.025	-0.023	26.233	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	406	ASP	-1	-0.873	-0.929	27.892	-0.129	-0.129	0.000	0.000	0.000	0.000
395	A	407	TRP	0	-0.080	-0.046	26.397	0.002	0.002	0.000	0.000	0.000	0.000
396	A	408	GLU	-1	-0.920	-0.968	28.276	-0.132	-0.132	0.000	0.000	0.000	0.000
397	A	409	GLY	0	-0.005	0.006	31.704	0.007	0.007	0.000	0.000	0.000	0.000
398	A	410	VAL	0	-0.019	-0.003	33.028	0.002	0.002	0.000	0.000	0.000	0.000
399	A	411	LYS	1	0.930	0.969	36.519	0.060	0.060	0.000	0.000	0.000	0.000
400	A	412	ILE	0	-0.005	-0.006	37.582	0.002	0.002	0.000	0.000	0.000	0.000
401	A	413	ASP	-1	-0.881	-0.947	40.939	-0.054	-0.054	0.000	0.000	0.000	0.000
402	A	414	ALA	0	-0.019	-0.026	44.143	0.003	0.003	0.000	0.000	0.000	0.000
403	A	415	ILE	0	0.002	0.008	40.990	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	416	LEU	0	-0.047	-0.020	43.557	0.003	0.003	0.000	0.000	0.000	0.000
405	A	417	PHE	0	0.065	0.033	41.703	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	418	GLY	0	0.054	0.016	45.004	0.001	0.001	0.000	0.000	0.000	0.000
407	A	419	GLY	0	0.034	0.018	45.451	0.000	0.000	0.000	0.000	0.000	0.000
408	A	420	ARG	1	0.828	0.896	43.884	0.015	0.015	0.000	0.000	0.000	0.000
409	A	421	ARG	1	0.910	0.957	49.630	0.013	0.013	0.000	0.000	0.000	0.000
410	A	422	ALA	0	0.068	0.044	53.215	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	423	ASP	-1	-0.894	-0.905	56.377	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	424	THR	0	-0.025	-0.047	56.719	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	425	VAL	0	-0.051	-0.030	52.373	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	426	PRO	0	-0.030	-0.012	55.814	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	LEU	0	0.018	0.008	54.108	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	428	VAL	0	0.044	0.005	51.965	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	429	THR	0	-0.026	-0.010	53.190	0.001	0.001	0.000	0.000	0.000	0.000
418	A	430	GLN	0	0.012	-0.004	52.232	0.001	0.001	0.000	0.000	0.000	0.000
419	A	431	THR	0	-0.079	-0.045	50.356	0.001	0.001	0.000	0.000	0.000	0.000
420	A	432	TYR	0	-0.039	-0.035	52.882	0.000	0.000	0.000	0.000	0.000	0.000
421	A	433	ASP	-1	-0.797	-0.925	51.331	-0.032	-0.032	0.000	0.000	0.000	0.000
422	A	434	TRP	0	0.055	0.004	41.283	0.000	0.000	0.000	0.000	0.000	0.000
423	A	435	GLU	-1	-0.882	-0.901	47.207	-0.028	-0.028	0.000	0.000	0.000	0.000
424	A	436	HIS	0	0.019	0.023	49.172	0.001	0.001	0.000	0.000	0.000	0.000
425	A	437	GLY	0	0.016	-0.009	48.024	0.001	0.001	0.000	0.000	0.000	0.000
426	A	438	THR	0	0.027	-0.017	44.599	0.000	0.000	0.000	0.000	0.000	0.000
427	A	439	MET	0	-0.033	0.005	46.421	0.001	0.001	0.000	0.000	0.000	0.000
428	A	440	VAL	0	-0.062	-0.031	48.546	0.002	0.002	0.000	0.000	0.000	0.000
429	A	441	GLY	0	0.015	0.011	44.924	0.001	0.001	0.000	0.000	0.000	0.000
430	A	442	ALA	0	0.012	-0.011	45.062	0.001	0.001	0.000	0.000	0.000	0.000
431	A	443	LEU	0	-0.026	-0.014	46.103	0.002	0.002	0.000	0.000	0.000	0.000
432	A	444	LEU	0	-0.067	0.002	43.555	0.001	0.001	0.000	0.000	0.000	0.000
433	A	445	ALA	0	0.046	0.020	46.591	0.001	0.001	0.000	0.000	0.000	0.000
434	A	446	SER	0	-0.138	-0.070	46.879	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	447	GLY	0	0.095	0.052	49.089	0.000	0.000	0.000	0.000	0.000	0.000
436	A	448	GLN	0	-0.044	-0.032	46.917	0.002	0.002	0.000	0.000	0.000	0.000
437	A	457	VAL	0	-0.016	-0.030	58.064	0.000	0.000	0.000	0.000	0.000	0.000
438	A	458	GLY	0	0.059	0.046	54.730	0.000	0.000	0.000	0.000	0.000	0.000
439	A	459	THR	0	-0.067	-0.035	53.400	0.001	0.001	0.000	0.000	0.000	0.000
440	A	460	LEU	0	0.035	0.033	51.279	0.000	0.000	0.000	0.000	0.000	0.000
441	A	461	ARG	1	0.952	0.975	45.496	0.006	0.006	0.000	0.000	0.000	0.000
442	A	462	HIS	1	0.795	0.860	46.518	0.009	0.009	0.000	0.000	0.000	0.000
443	A	463	ASP	-1	-0.847	-0.934	40.661	-0.015	-0.015	0.000	0.000	0.000	0.000
444	A	464	PRO	0	0.026	0.036	41.645	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	465	MET	0	-0.010	-0.005	39.527	0.000	0.000	0.000	0.000	0.000	0.000
446	A	466	ALA	0	-0.054	-0.012	39.485	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	467	MET	0	0.010	0.019	33.270	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	468	LEU	0	0.034	0.046	36.578	0.001	0.001	0.000	0.000	0.000	0.000
449	A	469	PRO	0	-0.025	-0.003	34.826	0.001	0.001	0.000	0.000	0.000	0.000
450	A	470	PHE	0	-0.042	-0.056	31.490	0.002	0.002	0.000	0.000	0.000	0.000
451	A	471	ILE	0	0.035	0.040	32.304	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	472	GLY	0	0.006	0.002	30.794	0.004	0.004	0.000	0.000	0.000	0.000
453	A	473	TYR	0	0.030	-0.002	31.652	0.001	0.001	0.000	0.000	0.000	0.000
454	A	474	ASN	0	-0.042	-0.036	34.271	0.000	0.000	0.000	0.000	0.000	0.000
455	A	475	ALA	0	0.075	0.030	38.041	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	476	GLY	0	0.041	0.024	39.801	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	477	GLU	-1	-0.842	-0.937	37.103	-0.033	-0.033	0.000	0.000	0.000	0.000
458	A	478	TYR	0	-0.037	-0.034	36.017	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	479	LEU	0	-0.027	-0.019	38.672	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	480	GLN	0	-0.039	-0.046	41.188	0.001	0.001	0.000	0.000	0.000	0.000
461	A	481	ASN	0	-0.004	-0.003	35.354	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	482	TRP	0	0.034	0.015	38.692	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	483	ILE	0	-0.011	0.021	41.321	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	484	ASP	-1	-0.812	-0.880	40.534	-0.042	-0.042	0.000	0.000	0.000	0.000
465	A	485	MET	0	-0.077	-0.044	36.339	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	486	GLY	0	0.009	0.013	40.940	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	487	ASN	0	-0.007	-0.005	44.519	0.000	0.000	0.000	0.000	0.000	0.000
468	A	488	LYS	1	0.826	0.924	37.133	0.063	0.063	0.000	0.000	0.000	0.000
469	A	489	GLY	0	-0.029	-0.013	42.875	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	490	GLY	0	0.054	0.015	43.499	0.000	0.000	0.000	0.000	0.000	0.000
471	A	491	ASP	-1	-0.983	-1.001	47.134	-0.046	-0.046	0.000	0.000	0.000	0.000
472	A	492	LYS	1	0.846	0.939	42.167	0.059	0.059	0.000	0.000	0.000	0.000
473	A	493	MET	0	-0.017	0.012	40.871	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	494	PRO	0	-0.018	0.013	42.061	0.002	0.002	0.000	0.000	0.000	0.000
475	A	495	SER	0	0.060	0.029	45.362	0.002	0.002	0.000	0.000	0.000	0.000
476	A	496	ILE	0	0.000	0.022	44.864	0.000	0.000	0.000	0.000	0.000	0.000
477	A	497	PHE	0	-0.049	-0.010	47.500	0.002	0.002	0.000	0.000	0.000	0.000
478	A	498	LEU	0	0.000	0.010	48.012	0.000	0.000	0.000	0.000	0.000	0.000
479	A	499	VAL	0	-0.016	-0.020	47.725	0.001	0.001	0.000	0.000	0.000	0.000
480	A	500	ASN	0	-0.048	-0.058	49.976	0.001	0.001	0.000	0.000	0.000	0.000
481	A	501	TRP	0	0.012	-0.015	46.443	0.001	0.001	0.000	0.000	0.000	0.000
482	A	502	PHE	0	-0.034	-0.010	47.767	0.001	0.001	0.000	0.000	0.000	0.000
483	A	503	ARG	1	0.856	0.946	53.260	0.015	0.015	0.000	0.000	0.000	0.000
484	A	504	ARG	1	0.837	0.895	54.775	0.007	0.007	0.000	0.000	0.000	0.000
485	A	505	GLY	0	0.074	0.047	59.593	0.000	0.000	0.000	0.000	0.000	0.000
486	A	506	GLU	-1	-0.971	-0.998	63.387	-0.006	-0.006	0.000	0.000	0.000	0.000
487	A	507	ASP	-1	-0.904	-0.942	64.505	-0.007	-0.007	0.000	0.000	0.000	0.000
488	A	508	GLY	0	-0.021	-0.005	61.390	0.001	0.001	0.000	0.000	0.000	0.000
489	A	509	ARG	1	0.826	0.927	59.927	0.010	0.010	0.000	0.000	0.000	0.000
490	A	510	PHE	0	-0.002	-0.013	53.467	0.000	0.000	0.000	0.000	0.000	0.000
491	A	511	LEU	0	0.002	0.000	58.333	0.000	0.000	0.000	0.000	0.000	0.000
492	A	512	TRP	0	-0.045	-0.034	52.622	0.000	0.000	0.000	0.000	0.000	0.000
493	A	513	PRO	0	0.051	0.024	55.518	0.001	0.001	0.000	0.000	0.000	0.000
494	A	514	GLY	0	-0.027	-0.014	51.658	0.000	0.000	0.000	0.000	0.000	0.000
495	A	515	PHE	0	0.034	-0.001	47.034	0.000	0.000	0.000	0.000	0.000	0.000
496	A	516	GLY	0	0.060	0.035	49.039	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	517	ASP	-1	-0.660	-0.841	50.062	-0.024	-0.024	0.000	0.000	0.000	0.000
498	A	518	ASN	0	-0.031	0.024	47.906	0.001	0.001	0.000	0.000	0.000	0.000
499	A	519	SER	0	0.013	-0.007	49.482	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	520	ARG	1	0.818	0.905	50.470	0.022	0.022	0.000	0.000	0.000	0.000
501	A	521	VAL	0	0.003	0.013	50.686	0.000	0.000	0.000	0.000	0.000	0.000
502	A	522	LEU	0	-0.013	-0.014	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	523	LYS	1	0.880	0.942	50.017	0.029	0.029	0.000	0.000	0.000	0.000
504	A	524	TRP	0	0.072	0.034	52.556	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	525	VAL	0	-0.022	-0.012	48.301	0.000	0.000	0.000	0.000	0.000	0.000
506	A	526	ILE	0	-0.002	-0.013	47.693	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	527	ASP	-1	-0.813	-0.891	51.566	-0.033	-0.033	0.000	0.000	0.000	0.000
508	A	528	ARG	1	0.743	0.888	53.959	0.028	0.028	0.000	0.000	0.000	0.000
509	A	529	ILE	0	-0.064	-0.041	49.368	0.000	0.000	0.000	0.000	0.000	0.000
510	A	530	GLU	-1	-0.813	-0.815	51.742	-0.043	-0.043	0.000	0.000	0.000	0.000
511	A	531	GLY	0	-0.075	-0.015	54.676	0.000	0.000	0.000	0.000	0.000	0.000
512	A	532	HIS	0	-0.030	-0.021	56.752	0.002	0.002	0.000	0.000	0.000	0.000
513	A	533	VAL	0	0.014	0.011	57.729	0.001	0.001	0.000	0.000	0.000	0.000
514	A	534	GLY	0	-0.013	0.006	59.873	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	535	ALA	0	-0.006	-0.031	59.754	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	536	ASP	-1	-0.890	-0.923	61.742	-0.018	-0.018	0.000	0.000	0.000	0.000
517	A	537	GLU	-1	-0.873	-0.923	61.084	-0.023	-0.023	0.000	0.000	0.000	0.000
518	A	538	THR	0	-0.061	-0.028	59.806	0.001	0.001	0.000	0.000	0.000	0.000
519	A	539	VAL	0	0.000	-0.003	59.912	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	540	VAL	0	-0.011	-0.002	54.859	0.000	0.000	0.000	0.000	0.000	0.000
521	A	541	GLY	0	0.047	0.025	55.989	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	542	HIS	1	0.796	0.890	56.057	0.026	0.026	0.000	0.000	0.000	0.000
523	A	543	THR	0	0.013	0.000	57.151	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	544	ALA	0	0.076	0.056	57.265	0.000	0.000	0.000	0.000	0.000	0.000
525	A	545	LYS	1	0.968	0.989	59.118	0.021	0.021	0.000	0.000	0.000	0.000
526	A	546	ALA	0	-0.005	-0.010	61.774	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	547	GLU	-1	-0.900	-0.964	62.483	-0.020	-0.020	0.000	0.000	0.000	0.000
528	A	548	ASP	-1	-0.936	-0.963	60.683	-0.024	-0.024	0.000	0.000	0.000	0.000
529	A	549	LEU	0	-0.093	-0.047	57.221	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	550	ASP	-1	-0.925	-0.945	59.180	-0.020	-0.020	0.000	0.000	0.000	0.000
531	A	551	LEU	0	-0.021	-0.041	56.671	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	552	ASP	-1	-0.880	-0.940	60.397	-0.020	-0.020	0.000	0.000	0.000	0.000
533	A	553	GLY	0	-0.036	-0.030	60.252	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	554	LEU	0	-0.086	-0.053	57.239	0.000	0.000	0.000	0.000	0.000	0.000
535	A	555	ASP	-1	-0.883	-0.932	58.933	-0.015	-0.015	0.000	0.000	0.000	0.000
536	A	556	THR	0	-0.039	-0.040	60.893	0.001	0.001	0.000	0.000	0.000	0.000
537	A	557	PRO	0	-0.016	0.005	59.716	0.001	0.001	0.000	0.000	0.000	0.000
538	A	558	ILE	0	0.012	0.018	62.982	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	559	GLU	-1	-0.926	-0.986	64.464	-0.017	-0.017	0.000	0.000	0.000	0.000
540	A	560	ASP	-1	-0.875	-0.903	62.603	-0.011	-0.011	0.000	0.000	0.000	0.000
541	A	561	VAL	0	0.037	-0.004	59.874	0.000	0.000	0.000	0.000	0.000	0.000
542	A	562	LYS	1	0.976	0.983	61.543	0.014	0.014	0.000	0.000	0.000	0.000
543	A	563	GLU	-1	-0.990	-0.993	63.569	-0.011	-0.011	0.000	0.000	0.000	0.000
544	A	564	ALA	0	0.057	0.016	58.190	0.000	0.000	0.000	0.000	0.000	0.000
545	A	565	LEU	0	-0.027	0.015	57.891	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	566	THR	0	-0.049	-0.003	60.245	0.000	0.000	0.000	0.000	0.000	0.000
547	A	567	ALA	0	0.065	0.022	60.232	0.000	0.000	0.000	0.000	0.000	0.000
548	A	568	PRO	0	-0.034	-0.006	61.455	0.000	0.000	0.000	0.000	0.000	0.000
549	A	569	ALA	0	0.061	0.006	62.933	0.000	0.000	0.000	0.000	0.000	0.000
550	A	570	GLU	-1	-0.929	-0.969	64.594	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	571	GLN	0	0.069	0.032	60.859	0.000	0.000	0.000	0.000	0.000	0.000
552	A	572	TRP	0	0.033	0.000	54.649	0.000	0.000	0.000	0.000	0.000	0.000
553	A	573	ALA	0	-0.018	-0.030	60.118	0.000	0.000	0.000	0.000	0.000	0.000
554	A	574	ASN	0	-0.061	-0.025	60.924	0.001	0.001	0.000	0.000	0.000	0.000
555	A	575	ASP	-1	-0.821	-0.896	56.239	-0.010	-0.010	0.000	0.000	0.000	0.000
556	A	576	VAL	0	-0.082	-0.036	56.768	0.000	0.000	0.000	0.000	0.000	0.000
557	A	577	GLU	-1	-0.911	-0.957	57.477	-0.006	-0.006	0.000	0.000	0.000	0.000
558	A	578	ASP	-1	-0.748	-0.857	53.009	-0.007	-0.007	0.000	0.000	0.000	0.000
559	A	579	ASN	0	0.003	-0.011	52.716	0.000	0.000	0.000	0.000	0.000	0.000
560	A	580	ALA	0	-0.001	-0.013	52.716	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	581	GLU	-1	-0.897	-0.949	53.470	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	582	TYR	0	-0.012	-0.008	44.681	0.000	0.000	0.000	0.000	0.000	0.000
563	A	583	LEU	0	0.019	-0.002	48.655	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	584	THR	0	-0.069	-0.030	49.288	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	585	PHE	0	-0.067	-0.028	43.898	0.000	0.000	0.000	0.000	0.000	0.000
566	A	586	LEU	0	-0.018	-0.014	43.139	0.000	0.000	0.000	0.000	0.000	0.000
567	A	587	GLY	0	0.008	0.015	44.378	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	588	PRO	0	-0.063	-0.057	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	589	ARG	1	0.856	0.913	39.252	0.017	0.017	0.000	0.000	0.000	0.000
570	A	590	VAL	0	-0.029	-0.003	44.698	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	591	PRO	0	0.023	0.057	44.829	0.001	0.001	0.000	0.000	0.000	0.000
572	A	592	ALA	0	0.003	-0.005	47.557	0.001	0.001	0.000	0.000	0.000	0.000
573	A	593	GLU	-1	-0.840	-0.933	48.559	-0.027	-0.027	0.000	0.000	0.000	0.000
574	A	594	VAL	0	-0.021	-0.010	46.804	0.000	0.000	0.000	0.000	0.000	0.000
575	A	595	HIS	0	0.009	-0.002	50.202	0.001	0.001	0.000	0.000	0.000	0.000
576	A	596	SER	0	-0.034	-0.014	53.212	0.000	0.000	0.000	0.000	0.000	0.000
577	A	597	GLN	0	-0.024	-0.026	51.808	0.002	0.002	0.000	0.000	0.000	0.000
578	A	598	PHE	0	0.004	-0.014	53.602	0.001	0.001	0.000	0.000	0.000	0.000
579	A	599	ASP	-1	-0.922	-0.955	55.404	-0.014	-0.014	0.000	0.000	0.000	0.000
580	A	600	ALA	0	-0.011	-0.006	57.667	0.001	0.001	0.000	0.000	0.000	0.000
581	A	601	LEU	0	-0.064	-0.028	55.250	0.000	0.000	0.000	0.000	0.000	0.000
582	A	602	LYS	1	0.945	0.958	58.670	0.013	0.013	0.000	0.000	0.000	0.000
583	A	603	ALA	0	-0.058	-0.018	61.078	0.001	0.001	0.000	0.000	0.000	0.000
584	A	604	ARG	1	0.863	0.919	56.503	0.020	0.020	0.000	0.000	0.000	0.000
585	A	605	ILE	0	-0.034	0.001	59.223	0.000	0.000	0.000	0.000	0.000	0.000
586	A	606	SER	0	-0.069	-0.019	63.688	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)