FMO DATABASE

FMODB ID: N212Q

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	OptHSide
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	-7317906.480955
FMO2-HF: Nuclear repulsion	7154393.826721
FMO2-HF: Total energy	-163512.654234
FMO2-MP2: Total energy	-163990.473562

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.
-9.446	-4.444	0.114	-2.115	-3	0.011

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 : 0.050 / q_NPA : 0.011

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	-0.044	-0.014	3.134	-5.714	-2.007	0.108	-1.818	-1.998	0.011
4	A	32	SER	0	0.007	0.014	3.919	-1.754	-1.065	0.003	-0.187	-0.504	0.000
5	A	33	THR	0	-0.018	0.002	4.623	-1.121	-0.902	-0.001	-0.054	-0.164	0.000
6	A	34	PHE	0	-0.025	-0.002	6.995	0.308	0.308	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.787	-0.859	10.712	0.016	0.016	0.000	0.000	0.000	0.000
8	A	36	THR	0	0.000	0.003	13.719	0.049	0.049	0.000	0.000	0.000	0.000
9	A	37	THR	0	0.024	0.011	17.465	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.001	0.013	20.465	0.013	0.013	0.000	0.000	0.000	0.000
11	A	39	PRO	0	0.057	0.022	23.498	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	40	ASN	0	-0.052	-0.037	26.068	0.002	0.002	0.000	0.000	0.000	0.000
13	A	41	GLY	0	-0.050	-0.041	24.984	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.009	0.036	20.628	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	43	LYS	1	0.825	0.900	15.089	0.011	0.011	0.000	0.000	0.000	0.000
16	A	44	VAL	0	0.006	-0.003	15.697	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	45	VAL	0	-0.003	-0.008	10.417	0.042	0.042	0.000	0.000	0.000	0.000
18	A	46	VAL	0	-0.010	-0.017	10.826	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	47	ARG	1	0.874	0.937	3.610	1.626	1.951	0.005	-0.053	-0.276	0.000
20	A	48	GLU	-1	-0.828	-0.916	7.332	0.090	0.090	0.000	0.000	0.000	0.000
21	A	49	ASP	-1	-0.836	-0.939	6.696	-1.299	-1.299	0.000	0.000	0.000	0.000
22	A	50	HIS	1	0.822	0.888	8.701	0.289	0.289	0.000	0.000	0.000	0.000
23	A	51	ARG	1	0.927	0.979	9.303	0.775	0.775	0.000	0.000	0.000	0.000
24	A	52	ALA	0	0.010	-0.001	12.497	0.060	0.060	0.000	0.000	0.000	0.000
25	A	53	PRO	0	0.030	0.042	15.081	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	54	THR	0	-0.090	-0.054	15.996	0.021	0.021	0.000	0.000	0.000	0.000
27	A	55	LEU	0	0.015	0.017	14.248	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	56	VAL	0	-0.024	-0.018	13.788	0.034	0.034	0.000	0.000	0.000	0.000
29	A	57	HIS	0	0.000	-0.002	14.844	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	58	MET	0	0.006	0.012	15.684	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	59	VAL	0	-0.010	0.003	18.099	0.007	0.007	0.000	0.000	0.000	0.000
32	A	60	TRP	0	0.018	-0.017	16.516	0.007	0.007	0.000	0.000	0.000	0.000
33	A	61	TYR	0	0.073	0.029	20.729	0.016	0.016	0.000	0.000	0.000	0.000
34	A	62	ARG	1	0.893	0.956	22.457	0.042	0.042	0.000	0.000	0.000	0.000
35	A	63	VAL	0	-0.008	-0.017	24.462	0.013	0.013	0.000	0.000	0.000	0.000
36	A	64	GLY	0	0.031	0.043	26.973	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.072	0.019	28.383	0.004	0.004	0.000	0.000	0.000	0.000
38	A	66	MET	0	-0.078	-0.014	26.343	0.008	0.008	0.000	0.000	0.000	0.000
39	A	67	ASP	-1	-0.803	-0.868	29.313	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	68	GLU	-1	-0.819	-0.895	32.556	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	69	THR	0	-0.038	-0.015	35.589	0.003	0.003	0.000	0.000	0.000	0.000
42	A	70	THR	0	-0.008	-0.021	39.316	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	71	GLY	0	0.000	0.013	41.837	0.002	0.002	0.000	0.000	0.000	0.000
44	A	72	THR	0	-0.038	-0.012	40.144	0.000	0.000	0.000	0.000	0.000	0.000
45	A	73	THR	0	-0.087	-0.066	37.269	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	74	GLY	0	0.037	0.007	35.284	0.001	0.001	0.000	0.000	0.000	0.000
47	A	75	VAL	0	0.000	-0.009	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	76	ALA	0	-0.042	-0.024	30.526	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	77	HIS	0	0.011	0.001	30.604	0.000	0.000	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.038	0.018	32.323	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.027	-0.016	31.144	0.000	0.000	0.000	0.000	0.000	0.000
52	A	80	GLU	-1	-0.899	-0.918	28.117	-0.107	-0.107	0.000	0.000	0.000	0.000
53	A	81	HIS	1	0.881	0.932	30.924	0.079	0.079	0.000	0.000	0.000	0.000
54	A	82	MET	0	-0.008	0.000	33.526	0.000	0.000	0.000	0.000	0.000	0.000
55	A	83	MET	0	0.007	0.028	28.214	0.005	0.005	0.000	0.000	0.000	0.000
56	A	84	PHE	0	-0.046	-0.006	27.313	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	85	LYS	1	0.793	0.876	33.108	0.068	0.068	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.008	0.013	35.349	0.004	0.004	0.000	0.000	0.000	0.000
59	A	87	THR	0	-0.005	-0.019	33.128	0.002	0.002	0.000	0.000	0.000	0.000
60	A	88	LYS	1	0.863	0.928	36.404	0.034	0.034	0.000	0.000	0.000	0.000
61	A	89	ASP	-1	-0.884	-0.934	36.140	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	90	VAL	0	-0.057	-0.019	32.654	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.059	0.038	35.731	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.039	-0.002	36.461	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	93	GLY	0	-0.024	0.003	35.317	0.001	0.001	0.000	0.000	0.000	0.000
66	A	94	GLU	-1	-0.835	-0.906	34.512	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	95	PHE	0	-0.015	-0.001	25.708	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	96	SER	0	0.043	-0.016	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	97	LYS	1	0.827	0.915	30.361	0.059	0.059	0.000	0.000	0.000	0.000
70	A	98	ARG	1	0.900	0.930	31.003	0.058	0.058	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.035	0.026	25.052	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	100	ALA	0	0.021	0.013	27.217	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	101	ALA	0	-0.045	-0.019	29.274	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	102	MET	0	-0.113	-0.035	25.933	0.000	0.000	0.000	0.000	0.000	0.000
75	A	103	GLY	0	-0.008	-0.003	26.270	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	104	GLY	0	-0.033	-0.011	23.817	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	105	ARG	1	0.852	0.910	20.353	0.228	0.228	0.000	0.000	0.000	0.000
78	A	106	ASP	-1	-0.803	-0.900	23.129	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	107	ASN	0	-0.012	0.004	23.751	0.014	0.014	0.000	0.000	0.000	0.000
80	A	108	ALA	0	0.003	-0.004	24.242	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	109	PHE	0	-0.039	-0.005	22.696	0.000	0.000	0.000	0.000	0.000	0.000
82	A	110	THR	0	0.032	-0.008	24.822	0.002	0.002	0.000	0.000	0.000	0.000
83	A	111	THR	0	-0.045	-0.014	23.007	0.002	0.002	0.000	0.000	0.000	0.000
84	A	112	ARG	1	0.982	0.984	24.171	0.104	0.104	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.758	-0.871	23.112	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	114	TYR	0	0.006	0.015	19.952	0.003	0.003	0.000	0.000	0.000	0.000
87	A	115	THR	0	0.019	0.003	24.128	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	116	ALA	0	-0.022	0.003	20.468	0.002	0.002	0.000	0.000	0.000	0.000
89	A	117	TYR	0	0.043	0.014	22.218	0.003	0.003	0.000	0.000	0.000	0.000
90	A	118	TYR	0	0.020	0.003	19.078	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	119	GLN	0	0.016	-0.001	20.144	0.010	0.010	0.000	0.000	0.000	0.000
92	A	120	GLN	0	-0.010	0.014	17.108	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	121	VAL	0	0.000	-0.007	19.059	0.023	0.023	0.000	0.000	0.000	0.000
94	A	122	PRO	0	0.070	0.028	19.193	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	123	SER	0	-0.003	-0.020	16.900	0.017	0.017	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.016	-0.006	18.738	0.008	0.008	0.000	0.000	0.000	0.000
97	A	125	ARG	1	0.854	0.915	21.875	0.105	0.105	0.000	0.000	0.000	0.000
98	A	126	LEU	0	0.027	0.015	17.281	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	127	SER	0	0.036	0.005	20.932	0.007	0.007	0.000	0.000	0.000	0.000
100	A	128	ASP	-1	-0.845	-0.910	23.981	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	129	VAL	0	0.008	-0.004	21.214	0.005	0.005	0.000	0.000	0.000	0.000
102	A	130	MET	0	-0.031	0.001	18.526	0.006	0.006	0.000	0.000	0.000	0.000
103	A	131	GLY	0	0.016	0.013	23.569	0.008	0.008	0.000	0.000	0.000	0.000
104	A	132	LEU	0	-0.015	-0.013	27.167	0.005	0.005	0.000	0.000	0.000	0.000
105	A	133	GLU	-1	-0.757	-0.850	23.340	-0.109	-0.109	0.000	0.000	0.000	0.000
106	A	134	ALA	0	-0.014	0.003	26.106	0.005	0.005	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.811	-0.876	27.432	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	136	ARG	1	0.804	0.858	26.203	0.102	0.102	0.000	0.000	0.000	0.000
109	A	137	MET	0	-0.076	-0.002	24.311	0.004	0.004	0.000	0.000	0.000	0.000
110	A	138	ALA	0	-0.038	-0.012	29.426	0.004	0.004	0.000	0.000	0.000	0.000
111	A	139	ASN	0	-0.079	-0.056	32.736	0.007	0.007	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.034	-0.013	33.016	0.000	0.000	0.000	0.000	0.000	0.000
113	A	141	VAL	0	-0.013	-0.005	35.506	0.004	0.004	0.000	0.000	0.000	0.000
114	A	142	VAL	0	-0.013	0.004	38.022	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	143	ASP	-1	-0.806	-0.914	40.213	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	144	ASP	-1	-0.817	-0.902	43.329	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.795	-0.889	46.025	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	146	LEU	0	-0.073	-0.029	40.876	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	147	PHE	0	0.051	0.013	40.227	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	148	LYS	1	0.835	0.902	42.391	0.033	0.033	0.000	0.000	0.000	0.000
121	A	149	LYS	1	0.853	0.925	43.710	0.043	0.043	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.797	-0.886	37.043	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	151	ILE	0	0.033	0.012	40.000	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	152	GLN	0	-0.011	-0.002	41.812	0.001	0.001	0.000	0.000	0.000	0.000
125	A	153	VAL	0	-0.014	-0.009	38.299	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	ILE	0	0.022	0.007	36.391	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	155	ALA	0	-0.009	-0.001	38.821	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.845	-0.910	41.834	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	157	GLU	-1	-0.885	-0.936	33.713	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	158	ARG	1	0.716	0.810	37.523	0.056	0.056	0.000	0.000	0.000	0.000
131	A	159	ARG	1	0.844	0.895	38.754	0.050	0.050	0.000	0.000	0.000	0.000
132	A	160	TRP	0	0.047	0.030	34.280	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	161	ARG	1	0.842	0.908	31.084	0.096	0.096	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.008	-0.019	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	163	ASP	-1	-0.836	-0.896	36.783	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	164	ASP	-1	-0.828	-0.893	39.570	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.871	0.949	32.316	0.094	0.094	0.000	0.000	0.000	0.000
138	A	166	PRO	0	0.037	0.011	36.716	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	167	ARG	1	0.958	0.976	29.818	0.105	0.105	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.017	-0.006	32.634	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	169	LYS	1	0.900	0.943	34.583	0.057	0.057	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.025	-0.009	36.483	0.003	0.003	0.000	0.000	0.000	0.000
143	A	171	TYR	0	-0.009	-0.036	29.323	0.003	0.003	0.000	0.000	0.000	0.000
144	A	172	GLU	-1	-0.793	-0.851	34.452	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	173	ALA	0	0.003	-0.001	36.349	0.003	0.003	0.000	0.000	0.000	0.000
146	A	174	LEU	0	-0.006	-0.007	33.265	0.003	0.003	0.000	0.000	0.000	0.000
147	A	175	MET	0	-0.017	-0.004	30.190	0.002	0.002	0.000	0.000	0.000	0.000
148	A	176	ALA	0	0.010	0.014	35.095	0.003	0.003	0.000	0.000	0.000	0.000
149	A	177	ALA	0	-0.022	-0.004	38.483	0.003	0.003	0.000	0.000	0.000	0.000
150	A	178	SER	0	0.019	0.013	35.346	0.003	0.003	0.000	0.000	0.000	0.000
151	A	179	TYR	0	-0.021	-0.014	30.173	0.001	0.001	0.000	0.000	0.000	0.000
152	A	180	VAL	0	-0.039	-0.023	36.759	0.000	0.000	0.000	0.000	0.000	0.000
153	A	181	ALA	0	-0.057	-0.033	38.379	0.001	0.001	0.000	0.000	0.000	0.000
154	A	182	HIS	0	0.037	0.024	30.043	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	183	PRO	0	0.050	0.025	32.348	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	184	TYR	0	-0.075	-0.074	25.532	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	185	ARG	1	0.840	0.902	31.861	0.037	0.037	0.000	0.000	0.000	0.000
158	A	186	VAL	0	-0.060	-0.012	34.717	0.001	0.001	0.000	0.000	0.000	0.000
159	A	187	PRO	0	-0.027	0.004	33.465	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.001	-0.016	28.722	0.002	0.002	0.000	0.000	0.000	0.000
161	A	189	ILE	0	-0.034	-0.004	32.063	0.002	0.002	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.068	0.041	34.621	0.003	0.003	0.000	0.000	0.000	0.000
163	A	191	TRP	0	-0.045	-0.036	37.292	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	MET	0	0.026	0.011	40.740	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	ASN	0	0.004	-0.021	43.012	0.000	0.000	0.000	0.000	0.000	0.000
166	A	194	ASP	-1	-0.771	-0.854	41.372	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	195	ILE	0	-0.006	-0.007	38.819	0.001	0.001	0.000	0.000	0.000	0.000
168	A	196	GLN	0	-0.058	-0.038	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	197	ASN	0	-0.032	-0.006	45.298	0.002	0.002	0.000	0.000	0.000	0.000
170	A	198	MET	0	-0.046	0.022	38.041	0.000	0.000	0.000	0.000	0.000	0.000
171	A	199	THR	0	-0.031	-0.051	43.667	0.001	0.001	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.058	0.010	42.394	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.025	-0.033	41.806	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.770	-0.846	40.785	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	203	VAL	0	-0.020	-0.005	36.577	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	204	ARG	1	0.771	0.862	37.373	0.033	0.033	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.843	-0.914	38.318	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	206	TRP	0	-0.004	-0.009	31.670	0.003	0.003	0.000	0.000	0.000	0.000
179	A	207	TYR	0	-0.014	-0.031	31.661	0.001	0.001	0.000	0.000	0.000	0.000
180	A	208	LYS	1	0.918	0.966	33.688	0.023	0.023	0.000	0.000	0.000	0.000
181	A	209	ARG	1	0.892	0.956	34.489	0.031	0.031	0.000	0.000	0.000	0.000
182	A	210	TRP	0	-0.027	-0.029	30.197	0.004	0.004	0.000	0.000	0.000	0.000
183	A	211	TYR	0	-0.008	-0.008	28.141	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	212	GLY	0	0.067	0.041	29.637	0.002	0.002	0.000	0.000	0.000	0.000
185	A	213	PRO	0	0.036	0.007	26.083	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	214	ASN	0	-0.054	-0.025	24.841	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	215	ASN	0	-0.093	-0.054	25.575	0.006	0.006	0.000	0.000	0.000	0.000
188	A	216	ALA	0	0.023	0.014	22.951	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.035	-0.016	16.413	0.012	0.012	0.000	0.000	0.000	0.000
190	A	218	VAL	0	-0.009	0.004	17.467	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.007	-0.007	12.069	0.007	0.007	0.000	0.000	0.000	0.000
192	A	220	VAL	0	-0.007	-0.008	13.178	0.004	0.004	0.000	0.000	0.000	0.000
193	A	221	VAL	0	0.011	0.008	8.334	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	222	GLY	0	0.040	0.018	10.297	0.043	0.043	0.000	0.000	0.000	0.000
195	A	223	ASP	-1	-0.811	-0.871	11.320	-0.206	-0.206	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.028	-0.017	12.303	0.058	0.058	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.879	-0.938	12.482	0.019	0.019	0.000	0.000	0.000	0.000
198	A	226	HIS	1	0.834	0.895	11.774	-0.217	-0.217	0.000	0.000	0.000	0.000
199	A	227	GLU	-1	-0.803	-0.898	14.145	0.143	0.143	0.000	0.000	0.000	0.000
200	A	228	ALA	0	-0.010	-0.007	17.520	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	229	VAL	0	0.004	0.003	14.929	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	230	PHE	0	-0.017	-0.023	14.209	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.797	0.864	19.077	-0.064	-0.064	0.000	0.000	0.000	0.000
204	A	232	LEU	0	0.004	0.010	20.798	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	233	ALA	0	0.031	0.031	20.054	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	234	GLU	-1	-0.809	-0.875	22.157	0.039	0.039	0.000	0.000	0.000	0.000
207	A	235	GLN	0	-0.085	-0.048	24.912	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	236	THR	0	0.007	-0.007	24.359	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	237	TYR	0	0.077	0.009	21.456	0.006	0.006	0.000	0.000	0.000	0.000
210	A	238	GLY	0	-0.004	-0.005	25.669	0.004	0.004	0.000	0.000	0.000	0.000
211	A	239	LYS	1	0.800	0.915	26.858	0.020	0.020	0.000	0.000	0.000	0.000
212	A	240	LEU	0	0.003	0.022	28.202	0.000	0.000	0.000	0.000	0.000	0.000
213	A	241	ALA	0	0.001	-0.002	30.588	0.004	0.004	0.000	0.000	0.000	0.000
214	A	242	ARG	1	0.900	0.936	27.352	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	243	VAL	0	0.021	0.017	31.272	0.002	0.002	0.000	0.000	0.000	0.000
216	A	244	GLU	-1	-0.952	-0.964	32.570	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	245	ALA	0	0.057	0.007	31.023	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	246	PRO	0	-0.046	-0.025	32.245	0.001	0.001	0.000	0.000	0.000	0.000
219	A	247	ALA	0	0.000	0.005	31.739	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	248	ARG	1	0.818	0.895	27.535	0.044	0.044	0.000	0.000	0.000	0.000
221	A	249	LYS	1	0.953	0.974	32.660	0.016	0.016	0.000	0.000	0.000	0.000
222	A	250	GLN	0	0.027	0.008	31.821	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	251	GLN	0	-0.013	0.004	32.906	0.002	0.002	0.000	0.000	0.000	0.000
224	A	252	GLY	0	0.044	0.014	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	GLU	-1	-0.791	-0.901	34.619	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	254	PRO	0	-0.026	0.009	36.222	0.002	0.002	0.000	0.000	0.000	0.000
227	A	255	GLN	0	0.032	-0.002	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	256	GLN	0	-0.087	-0.046	38.362	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	257	ALA	0	-0.014	-0.015	40.239	0.000	0.000	0.000	0.000	0.000	0.000
230	A	258	GLY	0	0.037	0.006	42.504	0.002	0.002	0.000	0.000	0.000	0.000
231	A	259	VAL	0	-0.014	0.025	41.954	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	260	ARG	1	0.857	0.933	39.160	0.036	0.036	0.000	0.000	0.000	0.000
233	A	261	ARG	1	0.853	0.898	42.009	0.036	0.036	0.000	0.000	0.000	0.000
234	A	262	VAL	0	-0.005	0.009	40.779	0.002	0.002	0.000	0.000	0.000	0.000
235	A	263	THR	0	-0.024	-0.025	42.919	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	264	VAL	0	-0.012	-0.005	41.190	0.001	0.001	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.944	0.981	44.582	0.035	0.035	0.000	0.000	0.000	0.000
238	A	266	ALA	0	0.037	0.011	43.223	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	PRO	0	0.047	0.034	44.243	0.000	0.000	0.000	0.000	0.000	0.000
240	A	268	ALA	0	-0.010	-0.006	41.911	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.935	-0.966	41.293	-0.064	-0.064	0.000	0.000	0.000	0.000
242	A	270	LEU	0	-0.036	-0.021	40.282	0.003	0.003	0.000	0.000	0.000	0.000
243	A	271	PRO	0	0.004	-0.003	41.753	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	TYR	0	-0.035	-0.049	32.310	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.033	-0.002	37.814	0.004	0.004	0.000	0.000	0.000	0.000
246	A	274	ALA	0	0.013	0.003	34.289	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	275	LEU	0	-0.034	-0.013	34.724	0.005	0.005	0.000	0.000	0.000	0.000
248	A	276	ALA	0	0.045	0.024	32.820	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	277	TRP	0	0.034	0.010	32.595	0.003	0.003	0.000	0.000	0.000	0.000
250	A	278	HIS	1	0.838	0.927	31.767	0.039	0.039	0.000	0.000	0.000	0.000
251	A	279	VAL	0	-0.067	-0.027	27.951	0.004	0.004	0.000	0.000	0.000	0.000
252	A	280	PRO	0	0.009	0.000	27.435	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	281	ALA	0	0.022	0.032	24.224	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	282	ILE	0	-0.016	-0.018	18.401	0.011	0.011	0.000	0.000	0.000	0.000
255	A	283	VAL	0	-0.048	0.002	22.353	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	284	ASP	-1	-0.826	-0.905	21.620	0.044	0.044	0.000	0.000	0.000	0.000
257	A	285	LEU	0	0.052	0.033	15.507	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	286	ASP	-1	-0.843	-0.892	17.362	0.090	0.090	0.000	0.000	0.000	0.000
259	A	287	LYS	1	0.820	0.893	19.606	-0.045	-0.045	0.000	0.000	0.000	0.000
260	A	288	SER	0	0.018	-0.009	21.835	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	289	ARG	1	0.844	0.884	20.212	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	290	ASP	-1	-0.823	-0.895	24.322	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	291	ALA	0	0.010	0.011	22.882	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	292	TYR	0	0.028	-0.012	16.675	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	293	ALA	0	-0.010	-0.006	21.281	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	294	LEU	0	-0.026	-0.017	24.134	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	295	GLU	-1	-0.809	-0.885	17.301	-0.150	-0.150	0.000	0.000	0.000	0.000
268	A	296	ILE	0	-0.017	-0.010	18.952	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	297	LEU	0	-0.045	-0.013	22.072	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	298	ALA	0	0.043	0.015	23.420	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	ALA	0	0.041	0.020	20.765	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	300	VAL	0	-0.055	-0.035	22.757	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	301	LEU	0	-0.063	-0.044	25.534	0.003	0.003	0.000	0.000	0.000	0.000
274	A	302	ASP	-1	-0.880	-0.965	25.689	-0.113	-0.113	0.000	0.000	0.000	0.000
275	A	303	GLY	0	-0.004	0.022	21.910	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	304	TYR	0	-0.006	0.001	21.129	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	305	ASP	-1	-0.850	-0.924	23.166	-0.148	-0.148	0.000	0.000	0.000	0.000
278	A	306	GLY	0	-0.034	-0.019	25.706	0.003	0.003	0.000	0.000	0.000	0.000
279	A	307	ALA	0	-0.031	0.011	25.612	0.010	0.010	0.000	0.000	0.000	0.000
280	A	308	ARG	1	0.791	0.879	27.327	0.062	0.062	0.000	0.000	0.000	0.000
281	A	309	MET	0	0.068	0.049	30.171	0.005	0.005	0.000	0.000	0.000	0.000
282	A	310	THR	0	0.048	0.028	28.489	0.007	0.007	0.000	0.000	0.000	0.000
283	A	311	ARG	1	0.849	0.920	28.768	0.081	0.081	0.000	0.000	0.000	0.000
284	A	312	GLN	0	-0.002	-0.006	32.890	0.003	0.003	0.000	0.000	0.000	0.000
285	A	313	LEU	0	-0.003	-0.003	35.036	0.004	0.004	0.000	0.000	0.000	0.000
286	A	314	VAL	0	-0.035	0.002	33.444	0.002	0.002	0.000	0.000	0.000	0.000
287	A	315	ARG	1	0.880	0.938	32.362	0.093	0.093	0.000	0.000	0.000	0.000
288	A	316	GLY	0	0.040	0.025	36.420	0.001	0.001	0.000	0.000	0.000	0.000
289	A	317	ASN	0	-0.026	-0.011	38.719	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	318	LYS	1	0.922	0.970	39.651	0.057	0.057	0.000	0.000	0.000	0.000
291	A	319	HIS	0	-0.025	-0.018	40.573	0.002	0.002	0.000	0.000	0.000	0.000
292	A	320	ALA	0	-0.013	0.002	36.887	0.001	0.001	0.000	0.000	0.000	0.000
293	A	321	VAL	0	-0.007	-0.005	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	322	SER	0	-0.006	-0.020	32.695	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	323	ALA	0	-0.054	-0.044	32.206	0.006	0.006	0.000	0.000	0.000	0.000
296	A	324	GLY	0	0.057	0.047	28.905	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	325	ALA	0	-0.056	-0.039	27.024	0.010	0.010	0.000	0.000	0.000	0.000
298	A	326	GLY	0	0.024	0.022	24.732	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	327	TYR	0	-0.077	-0.080	22.578	0.012	0.012	0.000	0.000	0.000	0.000
300	A	328	ASP	-1	-0.893	-0.932	20.035	-0.148	-0.148	0.000	0.000	0.000	0.000
301	A	329	SER	0	-0.040	-0.036	19.099	0.013	0.013	0.000	0.000	0.000	0.000
302	A	330	LEU	0	0.011	0.004	15.811	0.018	0.018	0.000	0.000	0.000	0.000
303	A	331	SER	0	0.032	0.008	19.885	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	332	ARG	1	0.795	0.847	22.313	0.075	0.075	0.000	0.000	0.000	0.000
305	A	333	GLY	0	-0.054	-0.021	24.151	0.009	0.009	0.000	0.000	0.000	0.000
306	A	334	GLN	0	-0.020	-0.004	23.992	0.010	0.010	0.000	0.000	0.000	0.000
307	A	335	GLN	0	-0.041	-0.012	26.009	0.005	0.005	0.000	0.000	0.000	0.000
308	A	336	GLY	0	0.048	0.032	26.517	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	337	LEU	0	0.001	-0.016	27.169	0.006	0.006	0.000	0.000	0.000	0.000
310	A	338	PHE	0	-0.036	-0.004	26.381	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	339	ILE	0	0.005	-0.010	28.422	0.007	0.007	0.000	0.000	0.000	0.000
312	A	340	LEU	0	0.015	0.014	29.459	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	341	GLU	-1	-0.828	-0.875	30.036	-0.090	-0.090	0.000	0.000	0.000	0.000
314	A	342	GLY	0	0.025	0.003	33.362	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	343	VAL	0	-0.023	0.010	35.403	0.003	0.003	0.000	0.000	0.000	0.000
316	A	344	PRO	0	0.001	0.013	38.158	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	345	SER	0	-0.006	-0.023	41.228	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	346	LYS	1	0.963	0.956	42.874	0.053	0.053	0.000	0.000	0.000	0.000
319	A	347	GLY	0	0.003	0.007	46.463	0.001	0.001	0.000	0.000	0.000	0.000
320	A	348	VAL	0	0.004	0.029	43.312	0.002	0.002	0.000	0.000	0.000	0.000
321	A	349	THR	0	0.005	-0.003	45.878	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	350	ILE	0	0.059	0.010	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	351	ALA	0	0.021	0.008	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	352	GLN	0	-0.033	-0.015	43.893	0.002	0.002	0.000	0.000	0.000	0.000
325	A	353	LEU	0	0.060	0.028	38.304	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	354	GLU	-1	-0.787	-0.875	39.791	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	355	THR	0	-0.044	-0.024	40.068	0.000	0.000	0.000	0.000	0.000	0.000
328	A	356	ASP	-1	-0.823	-0.896	39.351	-0.047	-0.047	0.000	0.000	0.000	0.000
329	A	357	LEU	0	-0.013	-0.013	34.260	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	358	ARG	1	0.820	0.886	35.833	0.037	0.037	0.000	0.000	0.000	0.000
331	A	359	ALA	0	-0.020	0.004	37.751	0.002	0.002	0.000	0.000	0.000	0.000
332	A	360	GLN	0	-0.004	-0.013	33.258	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	361	VAL	0	0.032	0.025	32.721	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.930	0.952	34.608	0.036	0.036	0.000	0.000	0.000	0.000
335	A	363	ASP	-1	-0.854	-0.905	35.262	-0.041	-0.041	0.000	0.000	0.000	0.000
336	A	364	ILE	0	0.027	0.016	29.892	0.003	0.003	0.000	0.000	0.000	0.000
337	A	365	ALA	0	0.029	0.025	33.786	0.003	0.003	0.000	0.000	0.000	0.000
338	A	366	ALA	0	-0.041	-0.012	35.528	0.004	0.004	0.000	0.000	0.000	0.000
339	A	367	LYS	1	0.833	0.892	35.951	0.039	0.039	0.000	0.000	0.000	0.000
340	A	368	GLY	0	-0.022	0.008	32.390	0.001	0.001	0.000	0.000	0.000	0.000
341	A	369	VAL	0	-0.002	-0.006	26.844	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	370	THR	0	0.011	0.004	29.129	0.004	0.004	0.000	0.000	0.000	0.000
343	A	371	GLU	-1	-0.823	-0.932	25.904	-0.031	-0.031	0.000	0.000	0.000	0.000
344	A	372	ALA	0	-0.014	-0.010	24.566	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	373	GLU	-1	-0.897	-0.959	24.198	-0.072	-0.072	0.000	0.000	0.000	0.000
346	A	374	LEU	0	0.039	0.027	22.341	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	375	SER	0	-0.011	-0.007	20.327	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	376	ARG	1	0.956	0.978	19.304	0.068	0.068	0.000	0.000	0.000	0.000
349	A	377	VAL	0	0.016	0.021	19.841	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	378	LYS	1	0.841	0.915	16.700	0.043	0.043	0.000	0.000	0.000	0.000
351	A	379	SER	0	-0.047	-0.016	15.413	-0.035	-0.035	0.000	0.000	0.000	0.000
352	A	380	GLN	0	0.034	0.006	15.125	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	381	MET	0	-0.006	0.009	15.469	-0.022	-0.022	0.000	0.000	0.000	0.000
354	A	382	VAL	0	-0.019	-0.015	9.997	-0.037	-0.037	0.000	0.000	0.000	0.000
355	A	383	ALA	0	0.000	0.002	10.904	-0.079	-0.079	0.000	0.000	0.000	0.000
356	A	384	GLY	0	0.003	0.004	12.456	-0.044	-0.044	0.000	0.000	0.000	0.000
357	A	385	LYS	1	0.832	0.927	6.354	0.458	0.458	0.000	0.000	0.000	0.000
358	A	386	VAL	0	-0.010	-0.018	7.164	-0.155	-0.155	0.000	0.000	0.000	0.000
359	A	387	TYR	0	0.016	0.014	8.590	-0.089	-0.089	0.000	0.000	0.000	0.000
360	A	388	GLU	-1	-0.883	-0.932	9.093	-0.634	-0.634	0.000	0.000	0.000	0.000
361	A	389	GLN	0	-0.031	-0.034	5.111	-0.483	-0.421	-0.001	-0.003	-0.058	0.000
362	A	390	ASP	-1	-0.959	-0.960	6.845	-0.918	-0.918	0.000	0.000	0.000	0.000
363	A	391	SER	0	-0.011	0.003	8.988	0.097	0.097	0.000	0.000	0.000	0.000
364	A	392	LEU	0	0.023	0.000	9.994	-0.083	-0.083	0.000	0.000	0.000	0.000
365	A	393	MET	0	0.021	0.005	11.517	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	394	GLY	0	0.009	0.016	11.701	0.038	0.038	0.000	0.000	0.000	0.000
367	A	395	GLN	0	0.061	0.043	5.511	-0.352	-0.352	0.000	0.000	0.000	0.000
368	A	396	ALA	0	0.005	0.004	9.090	0.043	0.043	0.000	0.000	0.000	0.000
369	A	397	THR	0	-0.023	-0.033	11.771	0.083	0.083	0.000	0.000	0.000	0.000
370	A	398	GLN	0	-0.099	-0.049	8.685	0.057	0.057	0.000	0.000	0.000	0.000
371	A	399	ILE	0	-0.011	-0.001	7.593	0.075	0.075	0.000	0.000	0.000	0.000
372	A	400	GLY	0	0.004	-0.006	10.970	0.076	0.076	0.000	0.000	0.000	0.000
373	A	401	GLY	0	0.007	-0.002	14.064	0.045	0.045	0.000	0.000	0.000	0.000
374	A	402	LEU	0	0.000	0.004	10.711	0.038	0.038	0.000	0.000	0.000	0.000
375	A	403	GLU	-1	-0.733	-0.860	13.433	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	404	VAL	0	-0.030	0.008	16.002	0.030	0.030	0.000	0.000	0.000	0.000
377	A	405	LEU	0	-0.009	-0.024	18.112	0.018	0.018	0.000	0.000	0.000	0.000
378	A	406	GLY	0	-0.112	-0.041	19.167	0.014	0.014	0.000	0.000	0.000	0.000
379	A	407	LEU	0	-0.018	0.006	15.600	0.021	0.021	0.000	0.000	0.000	0.000
380	A	408	SER	0	-0.002	0.002	12.791	0.012	0.012	0.000	0.000	0.000	0.000
381	A	409	TRP	0	0.025	-0.027	5.591	-0.039	-0.039	0.000	0.000	0.000	0.000
382	A	410	ARG	1	0.824	0.892	8.316	-0.348	-0.348	0.000	0.000	0.000	0.000
383	A	411	ASP	-1	-0.824	-0.911	9.407	0.096	0.096	0.000	0.000	0.000	0.000
384	A	412	ASP	-1	-0.758	-0.865	7.192	-0.481	-0.481	0.000	0.000	0.000	0.000
385	A	413	ASP	-1	-0.896	-0.964	5.212	0.023	0.023	0.000	0.000	0.000	0.000
386	A	414	ARG	1	0.781	0.866	8.680	-0.086	-0.086	0.000	0.000	0.000	0.000
387	A	415	PHE	0	0.004	0.001	12.151	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	416	TYR	0	0.054	0.007	10.051	0.011	0.011	0.000	0.000	0.000	0.000
389	A	417	GLN	0	-0.064	-0.029	11.994	0.017	0.017	0.000	0.000	0.000	0.000
390	A	418	GLN	0	-0.009	0.011	13.489	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	419	LEU	0	0.012	0.017	14.672	0.002	0.002	0.000	0.000	0.000	0.000
392	A	420	ARG	1	0.930	0.945	11.780	0.061	0.061	0.000	0.000	0.000	0.000
393	A	421	SER	0	0.004	0.013	16.255	0.002	0.002	0.000	0.000	0.000	0.000
394	A	422	VAL	0	-0.038	0.015	19.221	0.007	0.007	0.000	0.000	0.000	0.000
395	A	423	THR	0	0.026	-0.016	21.805	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	424	ALA	0	0.052	0.016	24.849	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	425	ALA	0	-0.013	-0.011	27.452	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	426	GLU	-1	-0.740	-0.828	24.973	-0.010	-0.010	0.000	0.000	0.000	0.000
399	A	427	VAL	0	0.024	0.016	25.200	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	428	LYS	1	0.870	0.941	27.885	0.021	0.021	0.000	0.000	0.000	0.000
401	A	429	ALA	0	-0.013	-0.015	30.937	0.000	0.000	0.000	0.000	0.000	0.000
402	A	430	ALA	0	-0.005	-0.004	28.172	0.001	0.001	0.000	0.000	0.000	0.000
403	A	431	ALA	0	0.027	0.011	30.224	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	432	ALA	0	0.002	-0.001	32.398	0.000	0.000	0.000	0.000	0.000	0.000
405	A	433	ARG	1	0.807	0.899	30.125	0.030	0.030	0.000	0.000	0.000	0.000
406	A	434	LEU	0	-0.019	-0.009	31.037	0.000	0.000	0.000	0.000	0.000	0.000
407	A	435	LEU	0	-0.069	-0.025	35.239	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	436	THR	0	-0.007	-0.025	38.567	0.000	0.000	0.000	0.000	0.000	0.000
409	A	437	ASP	-1	-0.790	-0.907	39.165	-0.033	-0.033	0.000	0.000	0.000	0.000
410	A	438	ASP	-1	-0.865	-0.891	40.743	-0.024	-0.024	0.000	0.000	0.000	0.000
411	A	439	THR	0	-0.004	-0.002	36.201	0.000	0.000	0.000	0.000	0.000	0.000
412	A	440	LEU	0	0.003	0.015	36.621	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	441	THR	0	-0.047	-0.021	37.205	0.003	0.003	0.000	0.000	0.000	0.000
414	A	442	VAL	0	-0.004	-0.009	37.623	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	443	ALA	0	0.027	0.019	37.896	0.002	0.002	0.000	0.000	0.000	0.000
416	A	444	ASN	0	0.010	0.006	39.300	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	445	LEU	0	0.005	0.004	40.544	0.002	0.002	0.000	0.000	0.000	0.000
418	A	446	VAL	0	-0.053	-0.053	42.359	0.000	0.000	0.000	0.000	0.000	0.000
419	A	447	PRO	0	0.002	0.007	44.251	0.000	0.000	0.000	0.000	0.000	0.000
420	A	448	LEU	0	-0.035	-0.020	45.771	0.003	0.003	0.000	0.000	0.000	0.000
421	A	449	PRO	0	0.026	0.000	47.203	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	450	PRO	0	0.005	0.027	45.110	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)