FMO DATABASE

FMODB ID: 8N2NY

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	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	422
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7314059.081066
FMO2-HF: Nuclear repulsion	7150548.628469
FMO2-HF: Total energy	-163510.452597
FMO2-MP2: Total energy	-163988.245747

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.
-8.683	-3.972	0.109	-1.893	-2.924	0.009

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 : 0.049 / q_NPA : 0.017

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	-0.051	-0.016	3.124	-5.209	-1.575	0.104	-1.658	-2.079	0.009
4	A	32	SER	0	0.013	0.017	3.908	-1.272	-0.648	0.002	-0.146	-0.479	0.000
5	A	33	THR	0	-0.009	0.011	4.665	-1.384	-1.174	-0.001	-0.043	-0.165	0.000
6	A	34	PHE	0	-0.045	-0.013	7.008	0.227	0.227	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.880	-0.952	10.712	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	36	THR	0	-0.005	0.002	13.719	0.041	0.041	0.000	0.000	0.000	0.000
9	A	37	THR	0	-0.020	-0.004	17.465	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.044	0.020	20.465	0.011	0.011	0.000	0.000	0.000	0.000
11	A	39	PRO	0	0.064	0.027	23.540	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	40	ASN	0	-0.038	-0.022	25.928	0.001	0.001	0.000	0.000	0.000	0.000
13	A	41	GLY	0	-0.031	-0.036	24.991	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.013	0.030	20.745	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	43	LYS	1	0.848	0.931	15.326	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	44	VAL	0	-0.005	-0.008	15.675	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	45	VAL	0	0.011	0.000	10.483	0.041	0.041	0.000	0.000	0.000	0.000
18	A	46	VAL	0	-0.017	-0.022	10.899	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	47	ARG	1	0.882	0.941	3.620	1.374	1.617	0.004	-0.046	-0.201	0.000
20	A	48	GLU	-1	-0.845	-0.929	7.430	0.391	0.391	0.000	0.000	0.000	0.000
21	A	49	ASP	-1	-0.864	-0.949	6.863	-0.845	-0.845	0.000	0.000	0.000	0.000
22	A	50	HIS	1	0.851	0.898	8.794	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	51	ARG	1	0.935	0.985	9.524	0.550	0.550	0.000	0.000	0.000	0.000
24	A	52	ALA	0	0.009	-0.003	12.489	0.034	0.034	0.000	0.000	0.000	0.000
25	A	53	PRO	0	0.032	0.047	15.158	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	54	THR	0	-0.099	-0.058	16.064	0.005	0.005	0.000	0.000	0.000	0.000
27	A	55	LEU	0	0.012	0.016	14.287	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	56	VAL	0	-0.015	-0.012	13.799	0.017	0.017	0.000	0.000	0.000	0.000
29	A	57	HIS	0	-0.003	-0.007	14.873	0.006	0.006	0.000	0.000	0.000	0.000
30	A	58	MET	0	0.003	0.005	15.834	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	59	VAL	0	0.004	0.009	18.103	0.009	0.009	0.000	0.000	0.000	0.000
32	A	60	TRP	0	0.010	-0.002	16.246	0.002	0.002	0.000	0.000	0.000	0.000
33	A	61	TYR	0	0.065	0.028	20.725	0.015	0.015	0.000	0.000	0.000	0.000
34	A	62	ARG	1	0.965	0.993	22.758	0.031	0.031	0.000	0.000	0.000	0.000
35	A	63	VAL	0	-0.027	-0.026	24.707	0.010	0.010	0.000	0.000	0.000	0.000
36	A	64	GLY	0	0.040	0.047	27.234	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.084	0.028	28.636	0.004	0.004	0.000	0.000	0.000	0.000
38	A	66	MET	0	-0.100	-0.029	26.459	0.006	0.006	0.000	0.000	0.000	0.000
39	A	67	ASP	-1	-0.795	-0.873	29.658	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	68	GLU	-1	-0.825	-0.899	32.790	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	69	THR	0	-0.021	-0.006	35.832	0.002	0.002	0.000	0.000	0.000	0.000
42	A	70	THR	0	-0.018	-0.026	39.555	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	71	GLY	0	-0.001	0.012	42.073	0.002	0.002	0.000	0.000	0.000	0.000
44	A	72	THR	0	-0.022	-0.004	39.960	0.001	0.001	0.000	0.000	0.000	0.000
45	A	73	THR	0	-0.087	-0.049	37.502	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	74	GLY	0	0.042	0.010	35.549	0.001	0.001	0.000	0.000	0.000	0.000
47	A	75	VAL	0	0.006	-0.006	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	76	ALA	0	-0.051	-0.028	30.768	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	77	HIS	0	0.002	-0.005	31.055	0.000	0.000	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.049	0.017	32.600	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.035	-0.022	31.601	0.001	0.001	0.000	0.000	0.000	0.000
52	A	80	GLU	-1	-0.851	-0.905	28.103	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	81	HIS	1	0.873	0.926	30.895	0.064	0.064	0.000	0.000	0.000	0.000
54	A	82	MET	0	-0.028	-0.006	33.497	0.000	0.000	0.000	0.000	0.000	0.000
55	A	83	MET	0	0.005	0.027	28.470	0.006	0.006	0.000	0.000	0.000	0.000
56	A	84	PHE	0	-0.035	-0.006	27.542	0.001	0.001	0.000	0.000	0.000	0.000
57	A	85	LYS	1	0.838	0.903	33.103	0.050	0.050	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.005	0.014	35.348	0.003	0.003	0.000	0.000	0.000	0.000
59	A	87	THR	0	0.013	0.002	33.194	0.000	0.000	0.000	0.000	0.000	0.000
60	A	88	LYS	1	0.909	0.938	36.422	0.016	0.016	0.000	0.000	0.000	0.000
61	A	89	ASP	-1	-0.886	-0.930	36.218	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	90	VAL	0	-0.086	-0.034	32.731	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.052	0.034	35.753	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	92	PRO	0	0.041	0.001	36.478	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	93	GLY	0	-0.058	-0.018	35.320	0.001	0.001	0.000	0.000	0.000	0.000
66	A	94	GLU	-1	-0.929	-0.981	34.526	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	95	PHE	0	0.008	0.010	25.670	0.000	0.000	0.000	0.000	0.000	0.000
68	A	96	SER	0	0.043	0.001	29.452	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	97	LYS	1	0.924	0.973	30.380	0.044	0.044	0.000	0.000	0.000	0.000
70	A	98	ARG	1	0.953	0.970	30.935	0.033	0.033	0.000	0.000	0.000	0.000
71	A	99	VAL	0	0.032	0.030	25.153	0.000	0.000	0.000	0.000	0.000	0.000
72	A	100	ALA	0	0.015	0.010	27.253	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	101	ALA	0	-0.041	-0.018	29.302	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	102	MET	0	-0.116	-0.038	26.058	0.002	0.002	0.000	0.000	0.000	0.000
75	A	103	GLY	0	-0.009	-0.002	26.325	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	104	GLY	0	-0.034	-0.012	23.848	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	105	ARG	1	0.897	0.939	20.581	0.174	0.174	0.000	0.000	0.000	0.000
78	A	106	ASP	-1	-0.842	-0.936	23.140	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	107	ASN	0	-0.013	0.013	23.860	0.008	0.008	0.000	0.000	0.000	0.000
80	A	108	ALA	0	0.004	-0.004	24.224	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	109	PHE	0	-0.023	0.005	23.397	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	110	THR	0	0.024	-0.005	25.062	0.002	0.002	0.000	0.000	0.000	0.000
83	A	111	THR	0	-0.042	-0.012	23.350	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	112	ARG	1	1.002	0.985	25.276	0.095	0.095	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.739	-0.847	23.327	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	114	TYR	0	-0.010	0.006	20.528	0.004	0.004	0.000	0.000	0.000	0.000
87	A	115	THR	0	0.007	-0.006	24.386	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	116	ALA	0	-0.019	0.003	20.501	0.003	0.003	0.000	0.000	0.000	0.000
89	A	117	TYR	0	0.003	0.000	22.205	0.000	0.000	0.000	0.000	0.000	0.000
90	A	118	TYR	0	0.014	-0.001	19.033	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	119	GLN	0	0.022	-0.005	20.151	0.006	0.006	0.000	0.000	0.000	0.000
92	A	120	GLN	0	-0.031	-0.002	16.988	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	121	VAL	0	-0.001	-0.010	19.102	0.016	0.016	0.000	0.000	0.000	0.000
94	A	122	PRO	0	0.044	0.020	19.248	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	123	SER	0	0.042	0.007	16.928	0.009	0.009	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.027	-0.010	18.818	0.009	0.009	0.000	0.000	0.000	0.000
97	A	125	ARG	1	0.877	0.941	21.965	0.056	0.056	0.000	0.000	0.000	0.000
98	A	126	LEU	0	0.028	0.013	17.324	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	127	SER	0	-0.004	-0.005	21.002	0.001	0.001	0.000	0.000	0.000	0.000
100	A	128	ASP	-1	-0.811	-0.914	24.055	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	129	VAL	0	0.006	-0.008	21.342	0.002	0.002	0.000	0.000	0.000	0.000
102	A	130	MET	0	-0.035	-0.001	18.547	0.003	0.003	0.000	0.000	0.000	0.000
103	A	131	GLY	0	0.025	0.019	23.618	0.004	0.004	0.000	0.000	0.000	0.000
104	A	132	LEU	0	-0.012	-0.011	27.081	0.002	0.002	0.000	0.000	0.000	0.000
105	A	133	GLU	-1	-0.761	-0.854	23.298	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	134	ALA	0	-0.009	0.005	26.184	0.002	0.002	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.819	-0.885	27.465	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	136	ARG	1	0.792	0.865	26.026	0.070	0.070	0.000	0.000	0.000	0.000
109	A	137	MET	0	-0.055	-0.015	24.298	0.002	0.002	0.000	0.000	0.000	0.000
110	A	138	ALA	0	-0.051	-0.013	29.438	0.002	0.002	0.000	0.000	0.000	0.000
111	A	139	ASN	0	-0.101	-0.074	32.754	0.004	0.004	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.037	-0.014	33.104	0.000	0.000	0.000	0.000	0.000	0.000
113	A	141	VAL	0	-0.030	-0.009	35.514	0.003	0.003	0.000	0.000	0.000	0.000
114	A	142	VAL	0	-0.006	0.004	38.784	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	143	ASP	-1	-0.839	-0.940	40.205	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	144	ASP	-1	-0.867	-0.947	43.323	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.919	-0.969	46.010	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	146	LEU	0	-0.095	-0.047	40.794	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	147	PHE	0	0.040	0.004	39.982	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	148	LYS	1	0.935	0.969	42.366	0.025	0.025	0.000	0.000	0.000	0.000
121	A	149	LYS	1	0.921	0.974	43.736	0.032	0.032	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.832	-0.919	37.165	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	151	ILE	0	0.033	0.011	40.027	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	152	GLN	0	-0.011	0.002	41.902	0.000	0.000	0.000	0.000	0.000	0.000
125	A	153	VAL	0	-0.011	-0.005	38.243	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	ILE	0	0.027	0.010	36.316	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	155	ALA	0	-0.020	-0.012	39.031	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.959	-0.996	42.003	-0.044	-0.044	0.000	0.000	0.000	0.000
129	A	157	GLU	-1	-0.916	-0.965	33.970	-0.074	-0.074	0.000	0.000	0.000	0.000
130	A	158	ARG	1	0.860	0.927	37.786	0.048	0.048	0.000	0.000	0.000	0.000
131	A	159	ARG	1	0.927	0.974	39.016	0.041	0.041	0.000	0.000	0.000	0.000
132	A	160	TRP	0	0.048	0.031	34.329	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	161	ARG	1	0.893	0.950	30.924	0.082	0.082	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.015	-0.025	35.678	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	163	ASP	-1	-0.949	-0.972	37.024	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	164	ASP	-1	-0.853	-0.904	39.863	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.859	0.937	32.301	0.084	0.084	0.000	0.000	0.000	0.000
138	A	166	PRO	0	0.042	0.011	36.934	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	167	ARG	1	0.979	0.979	30.048	0.097	0.097	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.026	-0.007	32.966	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	169	LYS	1	1.016	1.016	34.801	0.051	0.051	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.034	-0.012	36.705	0.003	0.003	0.000	0.000	0.000	0.000
143	A	171	TYR	0	-0.001	-0.012	29.350	0.002	0.002	0.000	0.000	0.000	0.000
144	A	172	GLU	-1	-0.865	-0.933	34.650	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	173	ALA	0	-0.003	-0.001	36.562	0.003	0.003	0.000	0.000	0.000	0.000
146	A	174	LEU	0	-0.002	-0.007	33.397	0.003	0.003	0.000	0.000	0.000	0.000
147	A	175	MET	0	-0.026	-0.011	30.359	0.002	0.002	0.000	0.000	0.000	0.000
148	A	176	ALA	0	0.002	0.009	35.287	0.003	0.003	0.000	0.000	0.000	0.000
149	A	177	ALA	0	-0.023	-0.015	38.682	0.003	0.003	0.000	0.000	0.000	0.000
150	A	178	SER	0	-0.019	-0.013	34.890	0.003	0.003	0.000	0.000	0.000	0.000
151	A	179	TYR	0	-0.021	-0.014	30.300	0.002	0.002	0.000	0.000	0.000	0.000
152	A	180	VAL	0	-0.042	-0.029	36.934	0.000	0.000	0.000	0.000	0.000	0.000
153	A	181	ALA	0	-0.058	-0.031	38.570	0.002	0.002	0.000	0.000	0.000	0.000
154	A	182	HIS	0	0.040	0.029	30.191	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	183	PRO	0	0.053	0.029	32.628	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	184	TYR	0	-0.108	-0.106	25.935	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	185	ARG	1	0.864	0.932	32.067	0.036	0.036	0.000	0.000	0.000	0.000
158	A	186	VAL	0	-0.066	-0.017	34.924	0.001	0.001	0.000	0.000	0.000	0.000
159	A	187	PRO	0	-0.019	0.004	33.696	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.002	-0.011	29.024	0.003	0.003	0.000	0.000	0.000	0.000
161	A	189	ILE	0	-0.030	-0.001	32.314	0.002	0.002	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.068	0.039	34.883	0.003	0.003	0.000	0.000	0.000	0.000
163	A	191	TRP	0	-0.052	-0.038	37.548	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	192	MET	0	-0.004	-0.002	40.991	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	ASN	0	0.013	-0.016	43.271	0.001	0.001	0.000	0.000	0.000	0.000
166	A	194	ASP	-1	-0.788	-0.879	41.677	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	195	ILE	0	-0.012	-0.009	39.082	0.001	0.001	0.000	0.000	0.000	0.000
168	A	196	GLN	0	-0.066	-0.043	42.387	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	197	ASN	0	-0.020	-0.001	45.581	0.002	0.002	0.000	0.000	0.000	0.000
170	A	198	MET	0	-0.046	0.030	37.954	0.001	0.001	0.000	0.000	0.000	0.000
171	A	199	THR	0	-0.020	-0.019	43.941	0.001	0.001	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.055	0.007	42.362	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.027	-0.026	41.782	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.777	-0.871	41.048	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	203	VAL	0	-0.009	-0.013	36.506	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	204	ARG	1	0.830	0.915	37.355	0.022	0.022	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.854	-0.921	38.300	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	206	TRP	0	-0.020	-0.019	31.947	0.003	0.003	0.000	0.000	0.000	0.000
179	A	207	TYR	0	0.004	-0.005	31.919	0.001	0.001	0.000	0.000	0.000	0.000
180	A	208	LYS	1	0.953	0.978	33.674	0.013	0.013	0.000	0.000	0.000	0.000
181	A	209	ARG	1	0.918	0.970	34.700	0.023	0.023	0.000	0.000	0.000	0.000
182	A	210	TRP	0	-0.011	-0.018	30.362	0.003	0.003	0.000	0.000	0.000	0.000
183	A	211	TYR	0	0.003	0.014	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	212	GLY	0	0.068	0.044	29.609	0.002	0.002	0.000	0.000	0.000	0.000
185	A	213	PRO	0	0.030	0.010	26.093	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	214	ASN	0	-0.047	-0.023	24.845	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	215	ASN	0	-0.086	-0.052	25.732	0.003	0.003	0.000	0.000	0.000	0.000
188	A	216	ALA	0	0.024	0.015	22.876	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.032	-0.015	16.452	0.011	0.011	0.000	0.000	0.000	0.000
190	A	218	VAL	0	-0.002	0.007	17.226	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.011	-0.007	12.054	0.012	0.012	0.000	0.000	0.000	0.000
192	A	220	VAL	0	-0.011	-0.008	13.207	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	221	VAL	0	0.034	0.012	8.714	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	222	GLY	0	0.033	0.015	10.369	0.008	0.008	0.000	0.000	0.000	0.000
195	A	223	ASP	-1	-0.847	-0.900	11.412	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.031	-0.020	12.422	0.028	0.028	0.000	0.000	0.000	0.000
197	A	225	GLU	-1	-0.868	-0.933	12.730	0.242	0.242	0.000	0.000	0.000	0.000
198	A	226	HIS	1	0.851	0.913	12.218	-0.423	-0.423	0.000	0.000	0.000	0.000
199	A	227	GLU	-1	-0.827	-0.901	14.249	0.186	0.186	0.000	0.000	0.000	0.000
200	A	228	ALA	0	-0.009	-0.004	17.701	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	229	VAL	0	0.000	0.003	15.009	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	230	PHE	0	-0.005	-0.018	14.140	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.830	0.877	19.160	-0.127	-0.127	0.000	0.000	0.000	0.000
204	A	232	LEU	0	0.002	0.006	20.948	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	233	ALA	0	0.030	0.032	20.132	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	234	GLU	-1	-0.865	-0.911	22.221	0.076	0.076	0.000	0.000	0.000	0.000
207	A	235	GLN	0	-0.096	-0.057	24.981	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	236	THR	0	-0.012	-0.013	24.346	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	237	TYR	0	0.070	0.003	21.501	0.000	0.000	0.000	0.000	0.000	0.000
210	A	238	GLY	0	-0.014	-0.013	25.718	0.001	0.001	0.000	0.000	0.000	0.000
211	A	239	LYS	1	0.854	0.946	26.908	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	240	LEU	0	-0.002	0.018	28.384	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	241	ALA	0	-0.001	-0.009	30.620	0.004	0.004	0.000	0.000	0.000	0.000
214	A	242	ARG	1	0.905	0.949	27.358	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	243	VAL	0	0.021	0.020	31.276	0.001	0.001	0.000	0.000	0.000	0.000
216	A	244	GLU	-1	-1.025	-1.001	32.568	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	245	ALA	0	0.055	0.010	31.212	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	246	PRO	0	-0.039	-0.027	32.449	0.000	0.000	0.000	0.000	0.000	0.000
219	A	247	ALA	0	-0.003	0.008	31.827	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	248	ARG	1	0.828	0.909	27.565	0.034	0.034	0.000	0.000	0.000	0.000
221	A	249	LYS	1	0.951	0.972	32.855	0.014	0.014	0.000	0.000	0.000	0.000
222	A	250	GLN	0	0.022	0.007	31.972	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	251	GLN	0	-0.007	0.003	33.095	0.001	0.001	0.000	0.000	0.000	0.000
224	A	252	GLY	0	0.037	0.012	32.970	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	GLU	-1	-0.783	-0.910	34.730	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	254	PRO	0	-0.036	0.008	36.374	0.001	0.001	0.000	0.000	0.000	0.000
227	A	255	GLN	0	0.044	0.002	36.005	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	GLN	0	-0.083	-0.038	38.417	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	257	ALA	0	-0.005	-0.011	40.360	0.000	0.000	0.000	0.000	0.000	0.000
230	A	258	GLY	0	0.030	0.004	42.615	0.002	0.002	0.000	0.000	0.000	0.000
231	A	259	VAL	0	-0.008	0.025	42.038	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	260	ARG	1	0.893	0.961	39.378	0.037	0.037	0.000	0.000	0.000	0.000
233	A	261	ARG	1	0.856	0.897	42.151	0.037	0.037	0.000	0.000	0.000	0.000
234	A	262	VAL	0	0.001	0.013	40.933	0.002	0.002	0.000	0.000	0.000	0.000
235	A	263	THR	0	-0.027	-0.023	43.090	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	264	VAL	0	-0.021	-0.009	41.388	0.001	0.001	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.947	0.977	44.777	0.033	0.033	0.000	0.000	0.000	0.000
238	A	266	ALA	0	0.034	0.008	43.366	0.001	0.001	0.000	0.000	0.000	0.000
239	A	267	PRO	0	0.057	0.030	44.954	0.000	0.000	0.000	0.000	0.000	0.000
240	A	268	ALA	0	-0.016	-0.003	42.028	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.927	-0.959	41.377	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	270	LEU	0	-0.046	-0.027	40.495	0.002	0.002	0.000	0.000	0.000	0.000
243	A	271	PRO	0	0.009	-0.001	41.932	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	TYR	0	-0.054	-0.072	32.464	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.027	0.000	37.965	0.004	0.004	0.000	0.000	0.000	0.000
246	A	274	ALA	0	0.011	0.003	34.423	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	275	LEU	0	-0.036	-0.018	34.844	0.005	0.005	0.000	0.000	0.000	0.000
248	A	276	ALA	0	0.037	0.026	32.859	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	277	TRP	0	0.025	0.009	32.716	0.003	0.003	0.000	0.000	0.000	0.000
250	A	278	HIS	1	0.850	0.940	31.885	0.042	0.042	0.000	0.000	0.000	0.000
251	A	279	VAL	0	-0.073	-0.029	28.028	0.003	0.003	0.000	0.000	0.000	0.000
252	A	280	PRO	0	0.008	-0.002	27.495	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	281	ALA	0	0.032	0.045	24.267	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	282	ILE	0	-0.021	-0.019	18.372	0.009	0.009	0.000	0.000	0.000	0.000
255	A	283	VAL	0	-0.055	-0.001	22.437	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	ASP	-1	-0.859	-0.933	21.170	0.013	0.013	0.000	0.000	0.000	0.000
257	A	285	LEU	0	0.030	0.008	15.421	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	286	ASP	-1	-0.851	-0.916	17.306	0.032	0.032	0.000	0.000	0.000	0.000
259	A	287	LYS	1	0.863	0.934	19.413	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	288	SER	0	0.018	-0.007	21.690	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	289	ARG	1	0.837	0.901	20.141	0.032	0.032	0.000	0.000	0.000	0.000
262	A	290	ASP	-1	-0.905	-0.960	24.221	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	291	ALA	0	0.006	0.015	22.942	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	292	TYR	0	0.022	0.001	16.513	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	293	ALA	0	-0.006	-0.006	21.303	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	294	LEU	0	-0.029	-0.021	24.139	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	295	GLU	-1	-0.845	-0.920	18.375	-0.161	-0.161	0.000	0.000	0.000	0.000
268	A	296	ILE	0	-0.011	-0.009	19.110	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	297	LEU	0	-0.048	-0.017	22.088	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	298	ALA	0	0.047	0.014	23.519	0.001	0.001	0.000	0.000	0.000	0.000
271	A	299	ALA	0	0.044	0.024	20.799	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	300	VAL	0	-0.064	-0.035	22.805	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	301	LEU	0	-0.053	-0.046	25.551	0.004	0.004	0.000	0.000	0.000	0.000
274	A	302	ASP	-1	-0.914	-0.990	25.769	-0.116	-0.116	0.000	0.000	0.000	0.000
275	A	303	GLY	0	0.016	0.035	21.965	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	304	TYR	0	-0.010	-0.007	21.200	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	305	ASP	-1	-0.860	-0.929	23.221	-0.150	-0.150	0.000	0.000	0.000	0.000
278	A	306	GLY	0	-0.041	-0.022	25.937	0.002	0.002	0.000	0.000	0.000	0.000
279	A	307	ALA	0	-0.035	0.002	25.687	0.008	0.008	0.000	0.000	0.000	0.000
280	A	308	ARG	1	0.837	0.911	27.478	0.075	0.075	0.000	0.000	0.000	0.000
281	A	309	MET	0	0.052	0.040	30.222	0.005	0.005	0.000	0.000	0.000	0.000
282	A	310	THR	0	0.036	0.030	28.509	0.008	0.008	0.000	0.000	0.000	0.000
283	A	311	ARG	1	0.913	0.950	29.571	0.088	0.088	0.000	0.000	0.000	0.000
284	A	312	GLN	0	-0.014	-0.006	33.078	0.005	0.005	0.000	0.000	0.000	0.000
285	A	313	LEU	0	-0.014	-0.008	35.096	0.004	0.004	0.000	0.000	0.000	0.000
286	A	314	VAL	0	-0.022	0.012	33.549	0.002	0.002	0.000	0.000	0.000	0.000
287	A	315	ARG	1	0.870	0.929	32.313	0.092	0.092	0.000	0.000	0.000	0.000
288	A	316	GLY	0	0.037	0.026	36.594	0.001	0.001	0.000	0.000	0.000	0.000
289	A	317	ASN	0	-0.019	-0.007	38.893	0.000	0.000	0.000	0.000	0.000	0.000
290	A	318	LYS	1	0.930	0.974	39.739	0.058	0.058	0.000	0.000	0.000	0.000
291	A	319	HIS	0	-0.032	-0.012	40.654	0.002	0.002	0.000	0.000	0.000	0.000
292	A	320	ALA	0	-0.009	0.005	36.951	0.001	0.001	0.000	0.000	0.000	0.000
293	A	321	VAL	0	-0.003	-0.005	36.988	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	322	SER	0	-0.050	-0.038	32.826	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	323	ALA	0	-0.007	-0.030	32.318	0.006	0.006	0.000	0.000	0.000	0.000
296	A	324	GLY	0	0.051	0.056	28.972	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	325	ALA	0	-0.040	-0.035	27.056	0.010	0.010	0.000	0.000	0.000	0.000
298	A	326	GLY	0	0.027	0.027	24.863	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	327	TYR	0	-0.093	-0.092	22.744	0.012	0.012	0.000	0.000	0.000	0.000
300	A	328	ASP	-1	-0.859	-0.916	19.990	-0.157	-0.157	0.000	0.000	0.000	0.000
301	A	329	SER	0	-0.042	-0.019	19.446	0.012	0.012	0.000	0.000	0.000	0.000
302	A	330	LEU	0	0.024	0.010	15.756	0.017	0.017	0.000	0.000	0.000	0.000
303	A	331	SER	0	0.015	0.007	20.032	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	332	ARG	1	0.811	0.862	22.491	0.065	0.065	0.000	0.000	0.000	0.000
305	A	333	GLY	0	-0.057	-0.024	24.338	0.008	0.008	0.000	0.000	0.000	0.000
306	A	334	GLN	0	-0.025	-0.007	24.132	0.007	0.007	0.000	0.000	0.000	0.000
307	A	335	GLN	0	-0.013	-0.002	26.154	0.004	0.004	0.000	0.000	0.000	0.000
308	A	336	GLY	0	0.040	0.029	26.650	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	337	LEU	0	-0.027	-0.036	27.301	0.006	0.006	0.000	0.000	0.000	0.000
310	A	338	PHE	0	-0.024	0.008	26.458	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	339	ILE	0	0.008	-0.009	28.545	0.007	0.007	0.000	0.000	0.000	0.000
312	A	340	LEU	0	0.008	0.009	29.578	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	341	GLU	-1	-0.830	-0.879	29.679	-0.088	-0.088	0.000	0.000	0.000	0.000
314	A	342	GLY	0	0.033	0.009	33.486	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	343	VAL	0	-0.043	0.000	35.538	0.003	0.003	0.000	0.000	0.000	0.000
316	A	344	PRO	0	-0.002	0.015	38.302	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	345	SER	0	-0.015	-0.035	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	346	LYS	1	0.967	0.958	42.995	0.051	0.051	0.000	0.000	0.000	0.000
319	A	347	GLY	0	0.003	0.007	46.590	0.000	0.000	0.000	0.000	0.000	0.000
320	A	348	VAL	0	0.006	0.030	43.437	0.001	0.001	0.000	0.000	0.000	0.000
321	A	349	THR	0	0.006	-0.002	46.002	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	350	ILE	0	0.063	0.012	41.787	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	351	ALA	0	0.026	0.009	43.456	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	352	GLN	0	-0.027	-0.007	44.044	0.002	0.002	0.000	0.000	0.000	0.000
325	A	353	LEU	0	0.048	0.020	38.344	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	354	GLU	-1	-0.791	-0.880	39.890	-0.045	-0.045	0.000	0.000	0.000	0.000
327	A	355	THR	0	-0.044	-0.018	40.158	0.000	0.000	0.000	0.000	0.000	0.000
328	A	356	ASP	-1	-0.828	-0.910	39.390	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	357	LEU	0	-0.022	-0.019	34.618	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	358	ARG	1	0.943	0.962	35.904	0.041	0.041	0.000	0.000	0.000	0.000
331	A	359	ALA	0	-0.024	-0.001	37.803	0.001	0.001	0.000	0.000	0.000	0.000
332	A	360	GLN	0	-0.006	-0.012	33.322	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	361	VAL	0	0.029	0.025	32.754	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.923	0.951	34.650	0.042	0.042	0.000	0.000	0.000	0.000
335	A	363	ASP	-1	-0.888	-0.953	35.743	-0.051	-0.051	0.000	0.000	0.000	0.000
336	A	364	ILE	0	0.029	0.022	29.912	0.002	0.002	0.000	0.000	0.000	0.000
337	A	365	ALA	0	0.020	0.018	33.825	0.002	0.002	0.000	0.000	0.000	0.000
338	A	366	ALA	0	-0.053	-0.017	35.523	0.003	0.003	0.000	0.000	0.000	0.000
339	A	367	LYS	1	0.847	0.909	36.339	0.047	0.047	0.000	0.000	0.000	0.000
340	A	368	GLY	0	-0.034	0.002	32.530	0.000	0.000	0.000	0.000	0.000	0.000
341	A	369	VAL	0	0.000	-0.003	27.088	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	370	THR	0	-0.001	0.000	29.326	0.002	0.002	0.000	0.000	0.000	0.000
343	A	371	GLU	-1	-0.832	-0.933	26.083	-0.057	-0.057	0.000	0.000	0.000	0.000
344	A	372	ALA	0	-0.020	-0.016	24.737	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	373	GLU	-1	-0.899	-0.959	24.508	-0.087	-0.087	0.000	0.000	0.000	0.000
346	A	374	LEU	0	0.040	0.022	22.422	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	375	SER	0	-0.021	-0.012	20.528	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	376	ARG	1	0.950	0.971	19.622	0.083	0.083	0.000	0.000	0.000	0.000
349	A	377	VAL	0	0.031	0.034	20.310	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	378	LYS	1	0.859	0.918	16.892	0.079	0.079	0.000	0.000	0.000	0.000
351	A	379	SER	0	-0.052	-0.018	15.833	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	380	GLN	0	0.061	0.019	15.527	-0.024	-0.024	0.000	0.000	0.000	0.000
353	A	381	MET	0	-0.008	0.007	15.454	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	382	VAL	0	-0.039	-0.023	10.484	-0.040	-0.040	0.000	0.000	0.000	0.000
355	A	383	ALA	0	-0.003	-0.002	11.201	-0.075	-0.075	0.000	0.000	0.000	0.000
356	A	384	GLY	0	0.009	0.008	12.750	-0.037	-0.037	0.000	0.000	0.000	0.000
357	A	385	LYS	1	0.980	0.989	6.788	0.554	0.554	0.000	0.000	0.000	0.000
358	A	386	VAL	0	-0.021	-0.022	7.480	-0.148	-0.148	0.000	0.000	0.000	0.000
359	A	387	TYR	0	0.015	0.012	9.118	-0.076	-0.076	0.000	0.000	0.000	0.000
360	A	388	GLU	-1	-0.894	-0.944	9.403	-0.571	-0.571	0.000	0.000	0.000	0.000
361	A	389	GLN	0	-0.066	-0.045	5.641	-0.320	-0.320	0.000	0.000	0.000	0.000
362	A	390	ASP	-1	-0.963	-0.967	7.002	-0.800	-0.800	0.000	0.000	0.000	0.000
363	A	391	SER	0	-0.009	0.009	9.488	0.101	0.101	0.000	0.000	0.000	0.000
364	A	392	LEU	0	0.019	-0.004	10.063	-0.080	-0.080	0.000	0.000	0.000	0.000
365	A	393	MET	0	0.016	0.006	11.511	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	394	GLY	0	-0.002	0.008	11.912	0.031	0.031	0.000	0.000	0.000	0.000
367	A	395	GLN	0	0.060	0.034	5.392	-0.414	-0.414	0.000	0.000	0.000	0.000
368	A	396	ALA	0	0.009	0.002	9.049	0.035	0.035	0.000	0.000	0.000	0.000
369	A	397	THR	0	-0.021	-0.027	11.740	0.072	0.072	0.000	0.000	0.000	0.000
370	A	398	GLN	0	-0.108	-0.048	8.808	0.033	0.033	0.000	0.000	0.000	0.000
371	A	399	ILE	0	-0.009	0.000	7.769	0.064	0.064	0.000	0.000	0.000	0.000
372	A	400	GLY	0	-0.002	-0.018	11.234	0.066	0.066	0.000	0.000	0.000	0.000
373	A	401	GLY	0	0.005	-0.003	14.331	0.039	0.039	0.000	0.000	0.000	0.000
374	A	402	LEU	0	0.009	0.005	10.917	0.033	0.033	0.000	0.000	0.000	0.000
375	A	403	GLU	-1	-0.754	-0.884	13.727	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	404	VAL	0	-0.050	0.000	16.220	0.028	0.028	0.000	0.000	0.000	0.000
377	A	405	LEU	0	-0.055	-0.052	17.981	0.016	0.016	0.000	0.000	0.000	0.000
378	A	406	GLY	0	-0.126	-0.045	19.371	0.011	0.011	0.000	0.000	0.000	0.000
379	A	407	LEU	0	-0.026	-0.002	15.561	0.018	0.018	0.000	0.000	0.000	0.000
380	A	408	SER	0	-0.005	0.006	12.133	0.010	0.010	0.000	0.000	0.000	0.000
381	A	409	TRP	0	0.028	-0.006	5.061	-0.028	-0.028	0.000	0.000	0.000	0.000
382	A	410	ARG	1	0.901	0.945	8.025	-0.368	-0.368	0.000	0.000	0.000	0.000
383	A	411	ASP	-1	-0.838	-0.923	9.117	0.024	0.024	0.000	0.000	0.000	0.000
384	A	412	ASP	-1	-0.798	-0.882	7.591	-0.492	-0.492	0.000	0.000	0.000	0.000
385	A	413	ASP	-1	-0.927	-0.970	5.488	-0.146	-0.146	0.000	0.000	0.000	0.000
386	A	414	ARG	1	0.841	0.919	8.540	-0.025	-0.025	0.000	0.000	0.000	0.000
387	A	415	PHE	0	0.033	0.017	12.083	0.001	0.001	0.000	0.000	0.000	0.000
388	A	416	TYR	0	0.043	0.000	10.131	0.014	0.014	0.000	0.000	0.000	0.000
389	A	417	GLN	0	-0.079	-0.035	11.935	0.021	0.021	0.000	0.000	0.000	0.000
390	A	418	GLN	0	-0.018	-0.003	13.422	0.007	0.007	0.000	0.000	0.000	0.000
391	A	419	LEU	0	0.034	0.026	14.702	0.007	0.007	0.000	0.000	0.000	0.000
392	A	420	ARG	1	0.910	0.936	11.696	0.156	0.156	0.000	0.000	0.000	0.000
393	A	421	SER	0	-0.020	0.000	16.190	0.006	0.006	0.000	0.000	0.000	0.000
394	A	422	VAL	0	-0.001	0.037	19.010	0.010	0.010	0.000	0.000	0.000	0.000
395	A	423	THR	0	0.019	0.003	21.708	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	424	ALA	0	0.060	0.018	24.756	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	425	ALA	0	-0.010	-0.010	27.464	0.000	0.000	0.000	0.000	0.000	0.000
398	A	426	GLU	-1	-0.761	-0.868	24.486	-0.041	-0.041	0.000	0.000	0.000	0.000
399	A	427	VAL	0	0.032	0.022	25.330	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	428	LYS	1	0.911	0.964	27.863	0.036	0.036	0.000	0.000	0.000	0.000
401	A	429	ALA	0	-0.012	-0.014	30.959	0.001	0.001	0.000	0.000	0.000	0.000
402	A	430	ALA	0	0.005	0.000	28.176	0.002	0.002	0.000	0.000	0.000	0.000
403	A	431	ALA	0	0.023	0.012	30.238	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	432	ALA	0	0.011	0.002	32.421	0.001	0.001	0.000	0.000	0.000	0.000
405	A	433	ARG	1	0.903	0.968	30.691	0.045	0.045	0.000	0.000	0.000	0.000
406	A	434	LEU	0	-0.026	-0.015	31.001	0.001	0.001	0.000	0.000	0.000	0.000
407	A	435	LEU	0	-0.057	-0.019	35.298	0.000	0.000	0.000	0.000	0.000	0.000
408	A	436	THR	0	0.001	0.009	38.448	0.001	0.001	0.000	0.000	0.000	0.000
409	A	437	ASP	-1	-0.911	-0.979	39.243	-0.036	-0.036	0.000	0.000	0.000	0.000
410	A	438	ASP	-1	-0.855	-0.917	40.978	-0.029	-0.029	0.000	0.000	0.000	0.000
411	A	439	THR	0	-0.032	-0.015	36.223	0.000	0.000	0.000	0.000	0.000	0.000
412	A	440	LEU	0	-0.003	0.008	36.737	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	441	THR	0	-0.020	-0.010	37.374	0.004	0.004	0.000	0.000	0.000	0.000
414	A	442	VAL	0	-0.021	-0.016	37.764	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	443	ALA	0	0.027	0.017	38.074	0.003	0.003	0.000	0.000	0.000	0.000
416	A	444	ASN	0	0.021	0.013	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	445	LEU	0	-0.004	-0.001	40.724	0.002	0.002	0.000	0.000	0.000	0.000
418	A	446	VAL	0	-0.063	-0.061	42.541	0.000	0.000	0.000	0.000	0.000	0.000
419	A	447	PRO	0	-0.003	0.007	44.439	0.001	0.001	0.000	0.000	0.000	0.000
420	A	448	LEU	0	-0.034	-0.021	45.960	0.003	0.003	0.000	0.000	0.000	0.000
421	A	449	PRO	0	0.024	0.000	47.407	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	450	PRO	0	0.010	0.030	45.373	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)