FMO DATABASE

FMODB ID: J2329

Calculation Name: 3AMI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AMI

Chain ID: A

ChEMBL ID:

UniProt ID: F2Z284

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	422
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7326809.759952
FMO2-HF: Nuclear repulsion	7163296.475157
FMO2-HF: Total energy	-163513.284794
FMO2-MP2: Total energy	-163991.109385

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:29:PRO)

Summations of interaction energy for fragment #1(A:29:PRO)

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.
-8.372	-3.602	0.109	-1.918	-2.962	0.006

Interaction energy analysis for fragmet #1(A:29:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.016

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	31	ALA	0	-0.041	-0.019	3.268	-4.929	-2.016	0.079	-1.400	-1.592	0.007
4	A	32	SER	0	-0.006	0.010	3.496	-1.629	-0.926	0.013	-0.202	-0.515	0.000
5	A	33	THR	0	-0.018	0.002	4.225	-0.958	-0.551	-0.001	-0.162	-0.244	0.000
6	A	34	PHE	0	-0.025	0.001	6.561	0.358	0.358	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.785	-0.854	10.357	0.009	0.009	0.000	0.000	0.000	0.000
8	A	36	THR	0	0.020	0.016	13.676	0.048	0.048	0.000	0.000	0.000	0.000
9	A	37	THR	0	0.020	-0.002	17.462	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.003	0.031	20.595	0.012	0.012	0.000	0.000	0.000	0.000
11	A	39	PRO	0	0.040	0.011	23.567	0.002	0.002	0.000	0.000	0.000	0.000
12	A	40	ASN	0	-0.037	-0.028	26.153	0.004	0.004	0.000	0.000	0.000	0.000
13	A	41	GLY	0	-0.044	-0.040	25.060	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	42	LEU	0	0.010	0.033	20.826	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	43	LYS	1	0.828	0.893	14.520	0.007	0.007	0.000	0.000	0.000	0.000
16	A	44	VAL	0	0.004	-0.003	15.843	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	45	VAL	0	-0.011	-0.010	10.535	0.030	0.030	0.000	0.000	0.000	0.000
18	A	46	VAL	0	-0.008	-0.013	10.567	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	47	ARG	1	0.858	0.910	3.772	1.104	1.653	0.020	-0.138	-0.431	-0.001
20	A	48	GLU	-1	-0.785	-0.885	6.660	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	49	ASP	-1	-0.844	-0.936	6.532	-1.179	-1.179	0.000	0.000	0.000	0.000
22	A	50	HIS	1	0.805	0.869	8.389	0.429	0.429	0.000	0.000	0.000	0.000
23	A	51	ARG	1	0.926	0.973	8.860	0.769	0.769	0.000	0.000	0.000	0.000
24	A	52	ALA	0	0.006	0.003	12.397	0.057	0.057	0.000	0.000	0.000	0.000
25	A	53	PRO	0	0.016	0.031	14.912	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	54	THR	0	-0.087	-0.051	15.898	0.029	0.029	0.000	0.000	0.000	0.000
27	A	55	LEU	0	0.002	0.009	14.261	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	56	VAL	0	-0.007	-0.007	13.771	0.041	0.041	0.000	0.000	0.000	0.000
29	A	57	HIS	0	0.000	-0.003	14.723	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	58	MET	0	0.002	0.014	15.548	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	59	VAL	0	0.006	0.015	18.051	0.002	0.002	0.000	0.000	0.000	0.000
32	A	60	TRP	0	0.016	-0.013	15.740	0.008	0.008	0.000	0.000	0.000	0.000
33	A	61	TYR	0	0.059	0.020	20.339	0.012	0.012	0.000	0.000	0.000	0.000
34	A	62	ARG	1	0.861	0.921	22.158	0.028	0.028	0.000	0.000	0.000	0.000
35	A	63	VAL	0	-0.014	-0.023	24.102	0.011	0.011	0.000	0.000	0.000	0.000
36	A	64	GLY	0	0.039	0.047	26.314	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.042	0.008	27.963	0.005	0.005	0.000	0.000	0.000	0.000
38	A	66	MET	0	-0.065	-0.018	26.271	0.007	0.007	0.000	0.000	0.000	0.000
39	A	67	ASP	-1	-0.799	-0.868	28.916	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	68	GLU	-1	-0.817	-0.887	32.243	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	69	THR	0	-0.051	-0.042	35.223	0.004	0.004	0.000	0.000	0.000	0.000
42	A	70	THR	0	-0.026	-0.020	38.971	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	71	GLY	0	0.008	0.017	41.641	0.002	0.002	0.000	0.000	0.000	0.000
44	A	72	THR	0	-0.030	-0.009	39.619	0.000	0.000	0.000	0.000	0.000	0.000
45	A	73	THR	0	-0.078	-0.067	36.869	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	74	GLY	0	0.032	0.011	34.582	0.000	0.000	0.000	0.000	0.000	0.000
47	A	75	VAL	0	-0.010	-0.012	34.708	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	76	ALA	0	-0.026	-0.013	29.884	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	77	HIS	0	0.005	0.011	30.114	0.000	0.000	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.039	0.009	31.926	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.032	-0.010	30.304	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	80	GLU	-1	-0.884	-0.927	27.470	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	81	HIS	1	0.858	0.919	30.193	0.070	0.070	0.000	0.000	0.000	0.000
54	A	82	MET	0	-0.007	-0.009	32.951	0.000	0.000	0.000	0.000	0.000	0.000
55	A	83	MET	0	-0.015	0.012	27.666	0.004	0.004	0.000	0.000	0.000	0.000
56	A	84	PHE	0	-0.029	0.008	26.709	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	85	LYS	1	0.808	0.889	32.658	0.066	0.066	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.011	0.012	35.338	0.003	0.003	0.000	0.000	0.000	0.000
59	A	87	THR	0	-0.012	-0.029	32.928	0.002	0.002	0.000	0.000	0.000	0.000
60	A	88	LYS	1	0.843	0.910	36.248	0.041	0.041	0.000	0.000	0.000	0.000
61	A	89	ASP	-1	-0.856	-0.900	35.807	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	90	VAL	0	-0.058	-0.036	32.124	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.063	0.046	35.352	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.037	0.000	36.356	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	93	GLY	0	-0.012	0.007	34.614	0.001	0.001	0.000	0.000	0.000	0.000
66	A	94	GLU	-1	-0.855	-0.909	34.014	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	95	PHE	0	0.000	0.000	25.431	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	96	SER	0	0.047	-0.016	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	97	LYS	1	0.814	0.910	30.192	0.061	0.061	0.000	0.000	0.000	0.000
70	A	98	ARG	1	0.840	0.908	31.071	0.064	0.064	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.039	0.006	24.992	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	100	ALA	0	-0.010	-0.001	27.246	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	101	ALA	0	-0.020	-0.008	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	102	MET	0	-0.111	-0.038	25.768	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	103	GLY	0	-0.014	0.003	26.229	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	104	GLY	0	-0.020	-0.010	23.713	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	105	ARG	1	0.850	0.916	20.443	0.213	0.213	0.000	0.000	0.000	0.000
78	A	106	ASP	-1	-0.793	-0.888	22.969	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	107	ASN	0	-0.006	0.009	23.113	0.015	0.015	0.000	0.000	0.000	0.000
80	A	108	ALA	0	0.005	-0.004	23.753	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	109	PHE	0	-0.032	-0.006	22.014	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	110	THR	0	0.036	-0.009	24.482	0.002	0.002	0.000	0.000	0.000	0.000
83	A	111	THR	0	-0.050	-0.013	22.742	0.001	0.001	0.000	0.000	0.000	0.000
84	A	112	ARG	1	0.831	0.875	23.415	0.077	0.077	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.759	-0.838	23.019	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	114	TYR	0	-0.002	0.005	19.603	0.002	0.002	0.000	0.000	0.000	0.000
87	A	115	THR	0	0.023	-0.001	23.516	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	116	ALA	0	-0.017	0.001	20.021	0.002	0.002	0.000	0.000	0.000	0.000
89	A	117	TYR	0	0.034	0.017	21.688	0.004	0.004	0.000	0.000	0.000	0.000
90	A	118	TYR	0	0.011	0.005	18.793	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	119	GLN	0	0.011	-0.013	19.670	0.012	0.012	0.000	0.000	0.000	0.000
92	A	120	GLN	0	0.020	0.025	17.151	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	121	VAL	0	-0.007	-0.005	18.966	0.023	0.023	0.000	0.000	0.000	0.000
94	A	122	PRO	0	0.052	0.015	19.053	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	123	SER	0	0.008	-0.015	16.827	0.020	0.020	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.020	-0.014	18.572	0.005	0.005	0.000	0.000	0.000	0.000
97	A	125	ARG	1	0.875	0.931	21.656	0.120	0.120	0.000	0.000	0.000	0.000
98	A	126	LEU	0	0.019	0.013	16.935	0.003	0.003	0.000	0.000	0.000	0.000
99	A	127	SER	0	0.033	0.005	20.687	0.009	0.009	0.000	0.000	0.000	0.000
100	A	128	ASP	-1	-0.841	-0.906	23.786	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	129	VAL	0	-0.001	-0.004	20.803	0.007	0.007	0.000	0.000	0.000	0.000
102	A	130	MET	0	-0.043	-0.003	18.219	0.008	0.008	0.000	0.000	0.000	0.000
103	A	131	GLY	0	0.026	0.014	23.276	0.009	0.009	0.000	0.000	0.000	0.000
104	A	132	LEU	0	-0.028	-0.017	26.836	0.007	0.007	0.000	0.000	0.000	0.000
105	A	133	GLU	-1	-0.754	-0.854	23.103	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	134	ALA	0	-0.030	-0.009	26.000	0.006	0.006	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.811	-0.869	27.327	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	136	ARG	1	0.815	0.864	25.836	0.104	0.104	0.000	0.000	0.000	0.000
109	A	137	MET	0	-0.073	0.006	24.019	0.006	0.006	0.000	0.000	0.000	0.000
110	A	138	ALA	0	-0.029	-0.017	29.255	0.005	0.005	0.000	0.000	0.000	0.000
111	A	139	ASN	0	-0.054	-0.041	32.846	0.008	0.008	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.027	-0.006	32.617	0.000	0.000	0.000	0.000	0.000	0.000
113	A	141	VAL	0	-0.027	-0.016	35.286	0.004	0.004	0.000	0.000	0.000	0.000
114	A	142	VAL	0	0.008	0.016	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	143	ASP	-1	-0.763	-0.890	39.456	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	144	ASP	-1	-0.787	-0.878	42.623	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.822	-0.907	45.218	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	146	LEU	0	-0.048	-0.023	40.337	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	147	PHE	0	0.043	0.016	39.720	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	148	LYS	1	0.829	0.901	41.766	0.032	0.032	0.000	0.000	0.000	0.000
121	A	149	LYS	1	0.809	0.911	43.295	0.040	0.040	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.765	-0.872	36.254	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	151	ILE	0	0.016	0.012	39.448	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	152	GLN	0	-0.002	-0.008	41.243	0.001	0.001	0.000	0.000	0.000	0.000
125	A	153	VAL	0	-0.024	-0.008	37.338	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	ILE	0	0.021	0.010	35.748	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	155	ALA	0	0.009	0.008	38.076	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.827	-0.893	41.155	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	157	GLU	-1	-0.877	-0.932	32.881	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	158	ARG	1	0.782	0.834	37.076	0.046	0.046	0.000	0.000	0.000	0.000
131	A	159	ARG	1	0.853	0.900	38.235	0.044	0.044	0.000	0.000	0.000	0.000
132	A	160	TRP	0	0.052	0.023	33.969	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	161	ARG	1	0.824	0.900	30.593	0.083	0.083	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.014	-0.019	34.966	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	163	ASP	-1	-0.825	-0.880	36.750	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	164	ASP	-1	-0.885	-0.930	39.763	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.876	0.942	32.651	0.073	0.073	0.000	0.000	0.000	0.000
138	A	166	PRO	0	0.031	0.010	36.773	0.000	0.000	0.000	0.000	0.000	0.000
139	A	167	ARG	1	0.966	0.980	29.436	0.085	0.085	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.013	0.010	33.552	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	169	LYS	1	0.895	0.936	34.500	0.046	0.046	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.034	-0.012	36.356	0.003	0.003	0.000	0.000	0.000	0.000
143	A	171	TYR	0	-0.010	-0.035	29.709	0.003	0.003	0.000	0.000	0.000	0.000
144	A	172	GLU	-1	-0.786	-0.852	34.463	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	173	ALA	0	-0.011	-0.010	36.428	0.003	0.003	0.000	0.000	0.000	0.000
146	A	174	LEU	0	-0.010	-0.008	33.167	0.003	0.003	0.000	0.000	0.000	0.000
147	A	175	MET	0	-0.013	-0.004	30.328	0.003	0.003	0.000	0.000	0.000	0.000
148	A	176	ALA	0	0.013	0.011	35.130	0.003	0.003	0.000	0.000	0.000	0.000
149	A	177	ALA	0	-0.021	-0.002	38.547	0.003	0.003	0.000	0.000	0.000	0.000
150	A	178	SER	0	0.004	-0.001	35.247	0.003	0.003	0.000	0.000	0.000	0.000
151	A	179	TYR	0	-0.011	-0.012	30.772	0.001	0.001	0.000	0.000	0.000	0.000
152	A	180	VAL	0	-0.042	-0.019	37.038	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	181	ALA	0	-0.061	-0.030	38.621	0.001	0.001	0.000	0.000	0.000	0.000
154	A	182	HIS	0	0.028	0.036	30.136	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	183	PRO	0	0.030	0.012	32.600	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	184	TYR	0	-0.021	-0.055	25.770	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	185	ARG	1	0.821	0.901	32.046	0.026	0.026	0.000	0.000	0.000	0.000
158	A	186	VAL	0	-0.040	-0.007	34.323	0.001	0.001	0.000	0.000	0.000	0.000
159	A	187	PRO	0	-0.024	0.002	33.129	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	188	VAL	0	-0.012	-0.025	28.484	0.001	0.001	0.000	0.000	0.000	0.000
161	A	189	ILE	0	-0.011	0.008	31.793	0.000	0.000	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.057	0.032	34.244	0.002	0.002	0.000	0.000	0.000	0.000
163	A	191	TRP	0	-0.061	-0.041	37.088	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	MET	0	-0.010	-0.009	40.366	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	193	ASN	0	-0.005	-0.014	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	194	ASP	-1	-0.749	-0.847	40.887	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	195	ILE	0	0.006	0.005	38.482	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	GLN	0	-0.057	-0.035	41.565	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	197	ASN	0	-0.034	-0.010	44.871	0.002	0.002	0.000	0.000	0.000	0.000
170	A	198	MET	0	-0.047	0.016	37.464	0.000	0.000	0.000	0.000	0.000	0.000
171	A	199	THR	0	-0.016	-0.041	43.176	0.000	0.000	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.041	0.003	41.666	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.049	-0.039	41.275	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.785	-0.863	39.979	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	203	VAL	0	-0.021	-0.013	35.961	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	204	ARG	1	0.756	0.847	36.680	0.032	0.032	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.828	-0.911	37.814	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	206	TRP	0	0.012	0.001	31.402	0.003	0.003	0.000	0.000	0.000	0.000
179	A	207	TYR	0	-0.009	-0.029	31.427	0.001	0.001	0.000	0.000	0.000	0.000
180	A	208	LYS	1	0.858	0.921	33.207	0.023	0.023	0.000	0.000	0.000	0.000
181	A	209	ARG	1	0.892	0.959	34.059	0.027	0.027	0.000	0.000	0.000	0.000
182	A	210	TRP	0	-0.043	-0.032	29.556	0.004	0.004	0.000	0.000	0.000	0.000
183	A	211	TYR	0	0.032	0.005	27.404	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	212	GLY	0	0.056	0.036	29.270	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	213	PRO	0	0.012	0.002	25.984	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	214	ASN	0	-0.060	-0.029	24.778	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	215	ASN	0	-0.070	-0.036	25.506	0.009	0.009	0.000	0.000	0.000	0.000
188	A	216	ALA	0	0.040	0.023	22.528	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.058	-0.027	16.170	0.013	0.013	0.000	0.000	0.000	0.000
190	A	218	VAL	0	-0.013	0.004	17.380	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.008	-0.002	11.852	0.001	0.001	0.000	0.000	0.000	0.000
192	A	220	VAL	0	-0.017	-0.014	12.932	0.014	0.014	0.000	0.000	0.000	0.000
193	A	221	VAL	0	0.005	0.004	8.344	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	222	GLY	0	0.040	0.021	10.018	0.059	0.059	0.000	0.000	0.000	0.000
195	A	223	ASP	-1	-0.812	-0.866	10.898	-0.296	-0.296	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.026	-0.017	11.655	0.065	0.065	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.849	-0.919	12.162	-0.174	-0.174	0.000	0.000	0.000	0.000
198	A	226	HIS	1	0.813	0.879	11.396	0.012	0.012	0.000	0.000	0.000	0.000
199	A	227	GLU	-1	-0.796	-0.889	13.669	0.068	0.068	0.000	0.000	0.000	0.000
200	A	228	ALA	0	-0.007	-0.001	17.063	0.007	0.007	0.000	0.000	0.000	0.000
201	A	229	VAL	0	-0.002	0.001	14.263	0.002	0.002	0.000	0.000	0.000	0.000
202	A	230	PHE	0	-0.016	-0.010	14.043	0.001	0.001	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.823	0.868	18.746	0.000	0.000	0.000	0.000	0.000	0.000
204	A	232	LEU	0	-0.018	-0.002	20.281	0.004	0.004	0.000	0.000	0.000	0.000
205	A	233	ALA	0	0.047	0.035	19.908	0.002	0.002	0.000	0.000	0.000	0.000
206	A	234	GLU	-1	-0.821	-0.882	21.955	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	235	GLN	0	-0.077	-0.043	24.517	0.004	0.004	0.000	0.000	0.000	0.000
208	A	236	THR	0	-0.015	-0.019	24.146	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	237	TYR	0	0.086	0.015	21.190	0.010	0.010	0.000	0.000	0.000	0.000
210	A	238	GLY	0	-0.024	-0.017	25.337	0.006	0.006	0.000	0.000	0.000	0.000
211	A	239	LYS	1	0.837	0.922	26.462	0.043	0.043	0.000	0.000	0.000	0.000
212	A	240	LEU	0	-0.015	0.020	28.415	0.003	0.003	0.000	0.000	0.000	0.000
213	A	241	ALA	0	0.025	0.011	30.480	0.004	0.004	0.000	0.000	0.000	0.000
214	A	242	ARG	1	0.899	0.935	27.323	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	243	VAL	0	0.010	0.004	31.238	0.001	0.001	0.000	0.000	0.000	0.000
216	A	244	GLU	-1	-0.908	-0.939	32.282	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	245	ALA	0	0.051	0.023	30.471	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	246	PRO	0	-0.041	-0.026	31.729	0.002	0.002	0.000	0.000	0.000	0.000
219	A	247	ALA	0	-0.004	-0.001	31.907	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	248	ARG	1	0.800	0.887	27.561	0.034	0.034	0.000	0.000	0.000	0.000
221	A	249	LYS	1	0.953	0.975	32.530	0.009	0.009	0.000	0.000	0.000	0.000
222	A	250	GLN	0	0.046	0.019	31.799	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	251	GLN	0	-0.026	-0.005	33.137	0.002	0.002	0.000	0.000	0.000	0.000
224	A	252	GLY	0	0.043	0.013	32.728	0.000	0.000	0.000	0.000	0.000	0.000
225	A	253	GLU	-1	-0.758	-0.887	34.701	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	254	PRO	0	-0.035	-0.001	36.509	0.002	0.002	0.000	0.000	0.000	0.000
227	A	255	GLN	0	0.019	-0.010	36.389	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	256	GLN	0	-0.093	-0.054	38.648	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	257	ALA	0	-0.001	-0.007	40.422	0.001	0.001	0.000	0.000	0.000	0.000
230	A	258	GLY	0	0.046	0.018	42.885	0.001	0.001	0.000	0.000	0.000	0.000
231	A	259	VAL	0	-0.039	0.010	42.093	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	260	ARG	1	0.848	0.935	39.037	0.022	0.022	0.000	0.000	0.000	0.000
233	A	261	ARG	1	0.849	0.890	41.998	0.023	0.023	0.000	0.000	0.000	0.000
234	A	262	VAL	0	-0.011	0.007	40.946	0.001	0.001	0.000	0.000	0.000	0.000
235	A	263	THR	0	-0.016	-0.024	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	264	VAL	0	-0.016	-0.002	41.417	0.001	0.001	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.944	0.966	44.771	0.028	0.028	0.000	0.000	0.000	0.000
238	A	266	ALA	0	0.040	0.019	42.803	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	PRO	0	0.034	0.021	43.541	0.001	0.001	0.000	0.000	0.000	0.000
240	A	268	ALA	0	-0.022	-0.017	42.051	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.932	-0.962	41.089	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	270	LEU	0	-0.041	-0.022	40.485	0.002	0.002	0.000	0.000	0.000	0.000
243	A	271	PRO	0	-0.007	-0.009	41.986	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	TYR	0	-0.018	-0.043	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.041	-0.016	37.821	0.003	0.003	0.000	0.000	0.000	0.000
246	A	274	ALA	0	0.022	0.013	34.301	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	275	LEU	0	-0.019	-0.002	34.848	0.004	0.004	0.000	0.000	0.000	0.000
248	A	276	ALA	0	0.048	0.016	32.829	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	277	TRP	0	0.031	0.013	33.047	0.002	0.002	0.000	0.000	0.000	0.000
250	A	278	HIS	1	0.829	0.914	32.122	0.023	0.023	0.000	0.000	0.000	0.000
251	A	279	VAL	0	-0.060	-0.020	28.434	0.003	0.003	0.000	0.000	0.000	0.000
252	A	280	PRO	0	0.002	-0.008	27.301	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	281	ALA	0	0.032	0.037	24.109	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	282	ILE	0	-0.029	-0.027	18.256	0.010	0.010	0.000	0.000	0.000	0.000
255	A	283	VAL	0	-0.024	0.016	21.869	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	284	ASP	-1	-0.816	-0.900	21.763	0.079	0.079	0.000	0.000	0.000	0.000
257	A	285	LEU	0	0.051	0.040	15.130	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	286	ASP	-1	-0.858	-0.888	17.458	0.147	0.147	0.000	0.000	0.000	0.000
259	A	287	LYS	1	0.813	0.877	19.477	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	288	SER	0	-0.004	-0.024	21.851	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	289	ARG	1	0.821	0.869	20.422	-0.057	-0.057	0.000	0.000	0.000	0.000
262	A	290	ASP	-1	-0.823	-0.892	24.041	0.005	0.005	0.000	0.000	0.000	0.000
263	A	291	ALA	0	0.031	0.030	22.647	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	292	TYR	0	0.038	-0.005	16.713	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	293	ALA	0	-0.006	-0.008	21.224	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	294	LEU	0	-0.019	-0.012	24.305	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	295	GLU	-1	-0.820	-0.894	17.684	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	296	ILE	0	0.000	-0.004	18.726	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	297	LEU	0	-0.041	-0.008	22.140	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	298	ALA	0	0.029	0.011	23.626	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	299	ALA	0	0.031	0.009	20.641	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	300	VAL	0	-0.049	-0.036	22.568	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	301	LEU	0	-0.044	-0.020	25.358	0.001	0.001	0.000	0.000	0.000	0.000
274	A	302	ASP	-1	-0.854	-0.944	25.749	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	303	GLY	0	0.004	0.026	21.646	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	304	TYR	0	0.016	0.005	20.591	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	305	ASP	-1	-0.864	-0.927	22.544	-0.111	-0.111	0.000	0.000	0.000	0.000
278	A	306	GLY	0	-0.038	-0.020	25.024	0.006	0.006	0.000	0.000	0.000	0.000
279	A	307	ALA	0	-0.047	0.011	25.003	0.009	0.009	0.000	0.000	0.000	0.000
280	A	308	ARG	1	0.750	0.868	26.819	0.033	0.033	0.000	0.000	0.000	0.000
281	A	309	MET	0	0.035	0.027	29.934	0.002	0.002	0.000	0.000	0.000	0.000
282	A	310	THR	0	0.043	0.018	27.833	0.004	0.004	0.000	0.000	0.000	0.000
283	A	311	ARG	1	0.817	0.892	28.178	0.052	0.052	0.000	0.000	0.000	0.000
284	A	312	GLN	0	-0.022	-0.010	32.257	0.003	0.003	0.000	0.000	0.000	0.000
285	A	313	LEU	0	0.006	0.002	34.771	0.002	0.002	0.000	0.000	0.000	0.000
286	A	314	VAL	0	-0.013	0.015	33.315	0.001	0.001	0.000	0.000	0.000	0.000
287	A	315	ARG	1	0.942	0.968	31.955	0.071	0.071	0.000	0.000	0.000	0.000
288	A	316	GLY	0	0.024	0.023	36.044	0.002	0.002	0.000	0.000	0.000	0.000
289	A	317	ASN	0	-0.001	-0.004	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	318	LYS	1	0.858	0.943	39.058	0.043	0.043	0.000	0.000	0.000	0.000
291	A	319	HIS	0	-0.027	-0.022	40.099	0.001	0.001	0.000	0.000	0.000	0.000
292	A	320	ALA	0	-0.005	0.001	36.847	0.001	0.001	0.000	0.000	0.000	0.000
293	A	321	VAL	0	0.002	0.006	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	322	SER	0	-0.013	-0.013	32.990	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	323	ALA	0	-0.036	-0.036	32.714	0.004	0.004	0.000	0.000	0.000	0.000
296	A	324	GLY	0	0.040	0.031	29.317	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	325	ALA	0	-0.052	-0.044	27.482	0.008	0.008	0.000	0.000	0.000	0.000
298	A	326	GLY	0	0.031	0.023	24.818	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	327	TYR	0	-0.079	-0.075	22.914	0.010	0.010	0.000	0.000	0.000	0.000
300	A	328	ASP	-1	-0.786	-0.876	21.371	-0.089	-0.089	0.000	0.000	0.000	0.000
301	A	329	SER	0	-0.025	-0.033	19.180	0.008	0.008	0.000	0.000	0.000	0.000
302	A	330	LEU	0	-0.011	-0.003	15.873	0.015	0.015	0.000	0.000	0.000	0.000
303	A	331	SER	0	0.044	0.033	19.989	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	332	ARG	1	0.800	0.854	22.752	0.057	0.057	0.000	0.000	0.000	0.000
305	A	333	GLY	0	-0.026	-0.014	23.773	0.007	0.007	0.000	0.000	0.000	0.000
306	A	334	GLN	0	-0.028	-0.025	24.335	0.010	0.010	0.000	0.000	0.000	0.000
307	A	335	GLN	0	-0.013	0.007	26.292	0.003	0.003	0.000	0.000	0.000	0.000
308	A	336	GLY	0	0.057	0.037	26.895	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	337	LEU	0	-0.019	-0.019	27.712	0.004	0.004	0.000	0.000	0.000	0.000
310	A	338	PHE	0	-0.012	-0.001	26.739	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	339	ILE	0	0.004	-0.010	28.645	0.005	0.005	0.000	0.000	0.000	0.000
312	A	340	LEU	0	0.005	0.008	29.529	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	341	GLU	-1	-0.827	-0.880	30.290	-0.068	-0.068	0.000	0.000	0.000	0.000
314	A	342	GLY	0	0.019	0.000	33.636	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	343	VAL	0	-0.014	0.011	35.584	0.002	0.002	0.000	0.000	0.000	0.000
316	A	344	PRO	0	-0.007	0.003	38.461	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	345	SER	0	-0.012	-0.031	41.279	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	346	LYS	1	0.929	0.946	42.907	0.043	0.043	0.000	0.000	0.000	0.000
319	A	347	GLY	0	0.048	0.030	46.534	0.001	0.001	0.000	0.000	0.000	0.000
320	A	348	VAL	0	-0.028	0.010	42.968	0.002	0.002	0.000	0.000	0.000	0.000
321	A	349	THR	0	0.018	0.003	46.013	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	350	ILE	0	0.037	0.001	42.056	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	351	ALA	0	0.033	0.019	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	352	GLN	0	-0.044	-0.012	43.428	0.002	0.002	0.000	0.000	0.000	0.000
325	A	353	LEU	0	0.063	0.030	38.059	0.000	0.000	0.000	0.000	0.000	0.000
326	A	354	GLU	-1	-0.768	-0.862	39.736	-0.027	-0.027	0.000	0.000	0.000	0.000
327	A	355	THR	0	-0.046	-0.029	40.251	0.001	0.001	0.000	0.000	0.000	0.000
328	A	356	ASP	-1	-0.815	-0.892	38.909	-0.032	-0.032	0.000	0.000	0.000	0.000
329	A	357	LEU	0	-0.005	-0.007	34.348	0.000	0.000	0.000	0.000	0.000	0.000
330	A	358	ARG	1	0.796	0.861	35.816	0.022	0.022	0.000	0.000	0.000	0.000
331	A	359	ALA	0	-0.034	-0.005	38.074	0.002	0.002	0.000	0.000	0.000	0.000
332	A	360	GLN	0	-0.031	-0.033	33.223	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	361	VAL	0	0.031	0.025	32.737	0.001	0.001	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.929	0.947	34.394	0.020	0.020	0.000	0.000	0.000	0.000
335	A	363	ASP	-1	-0.839	-0.896	34.636	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	364	ILE	0	0.004	0.002	29.441	0.003	0.003	0.000	0.000	0.000	0.000
337	A	365	ALA	0	0.017	0.011	33.254	0.003	0.003	0.000	0.000	0.000	0.000
338	A	366	ALA	0	-0.020	-0.001	35.284	0.003	0.003	0.000	0.000	0.000	0.000
339	A	367	LYS	1	0.841	0.911	35.554	0.021	0.021	0.000	0.000	0.000	0.000
340	A	368	GLY	0	0.044	0.035	32.194	0.004	0.004	0.000	0.000	0.000	0.000
341	A	369	VAL	0	0.003	-0.004	26.580	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	370	THR	0	0.027	0.015	29.006	0.004	0.004	0.000	0.000	0.000	0.000
343	A	371	GLU	-1	-0.806	-0.927	25.605	0.005	0.005	0.000	0.000	0.000	0.000
344	A	372	ALA	0	-0.004	0.000	24.365	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	373	GLU	-1	-0.886	-0.952	24.222	-0.042	-0.042	0.000	0.000	0.000	0.000
346	A	374	LEU	0	0.006	0.011	22.253	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	375	SER	0	-0.016	-0.002	20.277	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	376	ARG	1	0.939	0.975	19.248	0.039	0.039	0.000	0.000	0.000	0.000
349	A	377	VAL	0	0.026	0.025	19.355	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	378	LYS	1	0.848	0.926	16.478	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	379	SER	0	-0.040	-0.010	15.168	-0.026	-0.026	0.000	0.000	0.000	0.000
352	A	380	GLN	0	0.023	-0.007	14.771	-0.017	-0.017	0.000	0.000	0.000	0.000
353	A	381	MET	0	0.007	0.011	15.213	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	382	VAL	0	-0.022	-0.010	9.635	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	383	ALA	0	0.000	-0.005	10.506	-0.068	-0.068	0.000	0.000	0.000	0.000
356	A	384	GLY	0	0.001	0.000	12.113	-0.042	-0.042	0.000	0.000	0.000	0.000
357	A	385	LYS	1	0.792	0.898	6.406	0.231	0.231	0.000	0.000	0.000	0.000
358	A	386	VAL	0	-0.032	-0.026	7.107	-0.124	-0.124	0.000	0.000	0.000	0.000
359	A	387	TYR	0	0.009	0.010	8.489	-0.088	-0.088	0.000	0.000	0.000	0.000
360	A	388	GLU	-1	-0.894	-0.930	8.746	-0.472	-0.472	0.000	0.000	0.000	0.000
361	A	389	GLN	0	-0.013	-0.023	4.477	-0.570	-0.438	-0.001	-0.015	-0.116	0.000
362	A	390	ASP	-1	-0.941	-0.961	6.846	-0.715	-0.715	0.000	0.000	0.000	0.000
363	A	391	SER	0	0.001	0.005	8.851	0.053	0.053	0.000	0.000	0.000	0.000
364	A	392	LEU	0	0.012	0.001	9.843	-0.042	-0.042	0.000	0.000	0.000	0.000
365	A	393	MET	0	0.038	0.013	11.098	0.001	0.001	0.000	0.000	0.000	0.000
366	A	394	GLY	0	0.010	0.029	11.088	0.046	0.046	0.000	0.000	0.000	0.000
367	A	395	GLN	0	0.070	0.038	5.195	-0.351	-0.285	-0.001	-0.001	-0.064	0.000
368	A	396	ALA	0	-0.014	-0.007	8.305	0.046	0.046	0.000	0.000	0.000	0.000
369	A	397	THR	0	-0.032	-0.034	11.365	0.074	0.074	0.000	0.000	0.000	0.000
370	A	398	GLN	0	-0.102	-0.062	8.351	0.066	0.066	0.000	0.000	0.000	0.000
371	A	399	ILE	0	0.002	-0.001	7.010	0.072	0.072	0.000	0.000	0.000	0.000
372	A	400	GLY	0	0.000	-0.002	10.465	0.068	0.068	0.000	0.000	0.000	0.000
373	A	401	GLY	0	0.017	0.005	13.937	0.040	0.040	0.000	0.000	0.000	0.000
374	A	402	LEU	0	0.006	0.007	10.656	0.036	0.036	0.000	0.000	0.000	0.000
375	A	403	GLU	-1	-0.732	-0.847	12.973	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	404	VAL	0	-0.022	0.002	15.599	0.025	0.025	0.000	0.000	0.000	0.000
377	A	405	LEU	0	0.008	-0.008	17.948	0.017	0.017	0.000	0.000	0.000	0.000
378	A	406	GLY	0	-0.091	-0.024	18.819	0.013	0.013	0.000	0.000	0.000	0.000
379	A	407	LEU	0	-0.030	0.006	15.486	0.019	0.019	0.000	0.000	0.000	0.000
380	A	408	SER	0	-0.039	-0.040	12.540	0.013	0.013	0.000	0.000	0.000	0.000
381	A	409	TRP	0	0.011	-0.029	5.354	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	410	ARG	1	0.811	0.882	8.040	-0.283	-0.283	0.000	0.000	0.000	0.000
383	A	411	ASP	-1	-0.800	-0.899	9.096	0.160	0.160	0.000	0.000	0.000	0.000
384	A	412	ASP	-1	-0.743	-0.852	6.986	-0.311	-0.311	0.000	0.000	0.000	0.000
385	A	413	ASP	-1	-0.861	-0.936	5.542	0.180	0.180	0.000	0.000	0.000	0.000
386	A	414	ARG	1	0.768	0.856	8.991	-0.145	-0.145	0.000	0.000	0.000	0.000
387	A	415	PHE	0	0.020	0.009	12.508	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	416	TYR	0	0.043	0.004	10.327	0.001	0.001	0.000	0.000	0.000	0.000
389	A	417	GLN	0	-0.056	-0.028	12.414	0.023	0.023	0.000	0.000	0.000	0.000
390	A	418	GLN	0	0.006	0.041	13.813	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	419	LEU	0	0.018	0.019	14.741	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	420	ARG	1	0.914	0.938	11.665	-0.055	-0.055	0.000	0.000	0.000	0.000
393	A	421	SER	0	-0.032	-0.028	16.147	0.006	0.006	0.000	0.000	0.000	0.000
394	A	422	VAL	0	-0.027	0.031	19.341	0.003	0.003	0.000	0.000	0.000	0.000
395	A	423	THR	0	0.032	-0.012	21.975	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	424	ALA	0	0.048	0.007	25.027	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	425	ALA	0	-0.009	-0.003	27.540	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	426	GLU	-1	-0.746	-0.822	25.097	0.029	0.029	0.000	0.000	0.000	0.000
399	A	427	VAL	0	0.013	0.007	25.142	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	428	LYS	1	0.822	0.914	27.754	0.000	0.000	0.000	0.000	0.000	0.000
401	A	429	ALA	0	0.001	-0.006	30.861	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	430	ALA	0	-0.024	-0.017	28.110	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	431	ALA	0	0.029	0.007	30.172	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	432	ALA	0	-0.004	-0.009	32.403	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	433	ARG	1	0.807	0.890	29.919	0.002	0.002	0.000	0.000	0.000	0.000
406	A	434	LEU	0	-0.009	0.005	31.251	0.000	0.000	0.000	0.000	0.000	0.000
407	A	435	LEU	0	-0.071	-0.026	35.690	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	436	THR	0	0.025	-0.008	38.997	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	437	ASP	-1	-0.804	-0.916	39.608	-0.019	-0.019	0.000	0.000	0.000	0.000
410	A	438	ASP	-1	-0.854	-0.883	40.914	-0.010	-0.010	0.000	0.000	0.000	0.000
411	A	439	THR	0	0.016	0.001	36.218	0.000	0.000	0.000	0.000	0.000	0.000
412	A	440	LEU	0	-0.021	0.019	36.822	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	441	THR	0	-0.017	0.007	37.033	0.002	0.002	0.000	0.000	0.000	0.000
414	A	442	VAL	0	-0.003	-0.004	37.579	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	443	ALA	0	0.034	0.019	37.939	0.002	0.002	0.000	0.000	0.000	0.000
416	A	444	ASN	0	-0.008	0.003	39.225	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	445	LEU	0	-0.012	0.004	40.677	0.001	0.001	0.000	0.000	0.000	0.000
418	A	446	VAL	0	-0.011	-0.021	42.465	0.000	0.000	0.000	0.000	0.000	0.000
419	A	447	PRO	0	0.004	0.001	44.514	0.000	0.000	0.000	0.000	0.000	0.000
420	A	448	LEU	0	-0.013	-0.003	45.896	0.003	0.003	0.000	0.000	0.000	0.000
421	A	449	PRO	0	0.028	-0.002	47.119	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	450	PRO	0	-0.010	0.021	44.871	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:29:PRO)