FMO DATABASE

FMODB ID: L7JR9

Calculation Name: 3FK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FK4

Chain ID: A

ChEMBL ID:

UniProt ID: Q819E8

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	394
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6406126.631315
FMO2-HF: Nuclear repulsion	6258117.732605
FMO2-HF: Total energy	-148008.89871
FMO2-MP2: Total energy	-148452.465151

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-17.072	-9.365	9.874	-8.853	-8.726	-0.064

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.027

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	5	ILE	0	0.039	0.020	3.859	0.101	1.704	-0.013	-0.904	-0.686	0.004
4	A	6	ALA	0	0.001	0.021	6.938	0.378	0.378	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.001	0.008	9.707	0.086	0.086	0.000	0.000	0.000	0.000
6	A	8	TYR	0	0.040	-0.008	11.067	0.041	0.041	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.016	0.007	16.175	0.011	0.011	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.021	-0.021	19.353	0.014	0.014	0.000	0.000	0.000	0.000
9	A	11	HIS	0	0.015	0.000	21.744	0.015	0.015	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.732	-0.837	23.347	-0.159	-0.159	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.826	-0.901	25.223	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.085	-0.067	25.159	0.015	0.015	0.000	0.000	0.000	0.000
13	A	15	HIS	0	-0.103	-0.072	27.619	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.025	-0.018	24.299	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.084	0.043	21.111	0.003	0.003	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.834	-0.920	19.602	-0.272	-0.272	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.809	0.905	19.213	0.135	0.135	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.875	0.929	19.749	0.197	0.197	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.030	0.018	15.812	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.742	-0.881	13.845	-0.187	-0.187	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.034	-0.012	15.899	0.020	0.020	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.006	0.005	13.319	0.029	0.029	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.004	0.008	11.424	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.014	0.019	11.689	0.068	0.068	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.019	-0.006	14.290	0.054	0.054	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.042	-0.013	11.679	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.066	-0.042	8.604	0.045	0.045	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.026	-0.010	11.590	0.084	0.084	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.032	-0.006	14.385	0.000	0.000	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.808	-0.898	18.491	0.417	0.417	0.000	0.000	0.000	0.000
31	A	43	GLN	0	0.063	0.015	15.566	0.037	0.037	0.000	0.000	0.000	0.000
32	A	44	LEU	0	0.045	0.024	13.723	0.115	0.115	0.000	0.000	0.000	0.000
33	A	45	LYS	1	0.804	0.877	12.412	-0.469	-0.469	0.000	0.000	0.000	0.000
34	A	46	GLN	0	-0.080	-0.032	9.683	0.030	0.030	0.000	0.000	0.000	0.000
35	A	47	HIS	0	0.010	0.004	8.129	0.378	0.378	0.000	0.000	0.000	0.000
36	A	48	LYS	1	0.795	0.893	8.838	-0.129	-0.129	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.049	0.028	7.607	0.071	0.071	0.000	0.000	0.000	0.000
38	A	50	ASN	0	-0.048	-0.027	7.364	0.136	0.136	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.032	0.013	9.451	-0.280	-0.280	0.000	0.000	0.000	0.000
40	A	52	ILE	0	-0.057	-0.023	7.473	0.040	0.040	0.000	0.000	0.000	0.000
41	A	53	HIS	0	-0.056	-0.045	11.153	0.032	0.032	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.029	-0.015	14.522	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	55	GLU	-1	-0.871	-0.905	17.788	-0.334	-0.334	0.000	0.000	0.000	0.000
44	A	56	GLU	-1	-0.837	-0.913	20.583	-0.182	-0.182	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.026	-0.019	22.720	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	58	ALA	0	0.017	0.012	26.189	0.014	0.014	0.000	0.000	0.000	0.000
47	A	59	GLU	-1	-0.816	-0.891	29.610	-0.141	-0.141	0.000	0.000	0.000	0.000
48	A	60	HIS	0	-0.051	-0.043	30.398	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.870	-0.931	33.087	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	62	HIS	0	0.040	0.028	35.511	0.006	0.006	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.019	0.003	29.723	0.006	0.006	0.000	0.000	0.000	0.000
52	A	64	ASN	0	-0.022	-0.029	32.938	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	65	SER	0	-0.022	-0.024	34.584	0.008	0.008	0.000	0.000	0.000	0.000
54	A	66	TYR	0	-0.043	-0.013	32.077	0.008	0.008	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.014	-0.008	29.722	0.005	0.005	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.843	0.925	33.995	0.095	0.095	0.000	0.000	0.000	0.000
57	A	69	LYS	1	0.856	0.928	28.848	0.139	0.139	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.944	0.977	33.515	0.096	0.096	0.000	0.000	0.000	0.000
59	A	71	VAL	0	-0.016	0.004	28.168	0.000	0.000	0.000	0.000	0.000	0.000
60	A	72	LYS	1	0.890	0.950	25.981	0.171	0.171	0.000	0.000	0.000	0.000
61	A	73	ARG	1	0.849	0.918	25.542	0.212	0.212	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.061	0.027	22.591	0.011	0.011	0.000	0.000	0.000	0.000
63	A	75	ILE	0	-0.049	-0.025	17.166	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	76	ILE	0	0.000	0.010	14.141	0.023	0.023	0.000	0.000	0.000	0.000
65	A	77	LYS	1	0.907	0.942	11.061	0.945	0.945	0.000	0.000	0.000	0.000
66	A	78	ILE	0	0.015	0.007	8.610	0.126	0.126	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.924	-0.959	2.229	-12.041	-9.555	2.017	-2.322	-2.181	-0.036
68	A	80	TYR	0	-0.002	0.010	4.317	0.859	1.004	-0.001	-0.045	-0.098	0.000
69	A	81	PRO	0	0.055	0.019	2.389	-3.889	-2.356	2.458	-2.248	-1.742	-0.024
70	A	82	LEU	0	0.061	0.019	2.198	-2.949	-2.067	4.877	-3.205	-2.554	-0.003
71	A	83	LEU	0	-0.032	-0.015	3.064	-1.062	-2.106	0.262	0.728	0.054	-0.001
72	A	84	ASN	0	-0.047	-0.026	5.843	-0.271	-0.271	0.000	0.000	0.000	0.000
73	A	85	PHE	0	-0.053	-0.020	3.196	-0.504	-0.188	0.063	-0.096	-0.283	-0.001
74	A	86	SER	0	-0.009	-0.017	7.433	0.270	0.270	0.000	0.000	0.000	0.000
75	A	87	PRO	0	-0.009	-0.002	7.362	-0.162	-0.162	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.731	-0.848	8.574	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	89	LEU	0	0.038	0.005	10.925	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.005	-0.001	12.881	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	91	ALA	0	0.041	0.046	10.925	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	92	ILE	0	0.011	0.024	7.335	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.014	-0.002	9.835	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	94	THR	0	-0.053	-0.040	13.050	0.018	0.018	0.000	0.000	0.000	0.000
83	A	95	THR	0	-0.039	-0.036	7.903	0.077	0.077	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.069	-0.040	8.560	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	97	PHE	0	0.011	-0.019	10.980	0.052	0.052	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.038	0.041	14.589	0.048	0.048	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.870	0.933	16.281	0.149	0.149	0.000	0.000	0.000	0.000
88	A	100	LEU	0	0.025	-0.006	14.690	0.019	0.019	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.075	-0.029	18.182	0.019	0.019	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.023	-0.013	20.461	0.019	0.019	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.894	-0.925	20.354	-0.152	-0.152	0.000	0.000	0.000	0.000
92	A	104	GLY	0	0.042	0.025	22.411	0.014	0.014	0.000	0.000	0.000	0.000
93	A	105	GLU	-1	-0.858	-0.912	23.641	-0.170	-0.170	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.009	-0.004	18.179	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	107	LYS	1	0.793	0.905	19.953	0.318	0.318	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.016	0.020	12.743	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	109	ILE	0	-0.027	-0.033	15.945	0.051	0.051	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.747	-0.835	14.109	-0.874	-0.874	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.008	0.000	9.384	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	112	THR	0	-0.024	-0.013	7.835	0.328	0.328	0.000	0.000	0.000	0.000
101	A	113	PHE	0	0.024	0.004	6.272	-1.149	-1.149	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.027	0.003	2.712	0.760	2.189	0.212	-0.706	-0.936	-0.003
103	A	115	ASP	-1	-0.819	-0.913	4.785	-0.592	-0.502	-0.001	-0.008	-0.080	0.000
104	A	116	GLU	-1	-0.857	-0.891	4.652	0.892	0.988	-0.001	-0.004	-0.091	0.000
105	A	117	LEU	0	0.026	0.016	3.982	0.008	0.179	0.001	-0.043	-0.129	0.000
106	A	118	LYS	1	0.776	0.853	6.006	1.191	1.191	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.810	0.883	9.227	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	120	HIS	0	-0.092	-0.037	8.462	0.060	0.060	0.000	0.000	0.000	0.000
109	A	121	PHE	0	-0.036	-0.019	8.519	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	122	PRO	0	-0.022	0.012	13.582	0.000	0.000	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.021	0.019	16.823	0.002	0.002	0.000	0.000	0.000	0.000
112	A	124	PRO	0	-0.089	-0.042	18.256	0.034	0.034	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.860	0.940	22.059	0.092	0.092	0.000	0.000	0.000	0.000
114	A	126	PHE	0	-0.089	-0.033	24.497	0.012	0.012	0.000	0.000	0.000	0.000
115	A	127	GLY	0	0.062	0.009	25.182	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.040	-0.017	25.834	0.017	0.017	0.000	0.000	0.000	0.000
117	A	129	ASP	-1	-0.839	-0.921	26.743	-0.144	-0.144	0.000	0.000	0.000	0.000
118	A	130	GLY	0	0.003	0.013	28.559	0.014	0.014	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.048	-0.027	29.397	0.012	0.012	0.000	0.000	0.000	0.000
120	A	132	ARG	1	0.782	0.865	31.932	0.133	0.133	0.000	0.000	0.000	0.000
121	A	133	ASN	0	-0.039	-0.033	32.467	0.014	0.014	0.000	0.000	0.000	0.000
122	A	134	LEU	0	-0.051	-0.011	33.204	0.007	0.007	0.000	0.000	0.000	0.000
123	A	135	LEU	0	-0.019	-0.017	35.545	0.004	0.004	0.000	0.000	0.000	0.000
124	A	136	GLN	0	-0.018	-0.003	37.684	0.005	0.005	0.000	0.000	0.000	0.000
125	A	137	VAL	0	-0.038	-0.001	37.736	0.002	0.002	0.000	0.000	0.000	0.000
126	A	138	HIS	0	-0.022	-0.031	36.026	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.852	-0.894	35.675	-0.108	-0.108	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.824	0.864	36.283	0.081	0.081	0.000	0.000	0.000	0.000
129	A	141	PRO	0	0.046	0.033	35.774	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	142	LEU	0	-0.011	0.015	33.764	0.009	0.009	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.031	-0.010	37.238	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.023	-0.013	34.335	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	SER	0	-0.008	-0.022	38.557	0.000	0.000	0.000	0.000	0.000	0.000
134	A	146	ILE	0	-0.044	-0.011	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	147	PHE	0	0.026	0.012	40.842	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.940	0.966	43.268	0.065	0.065	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.026	0.027	45.201	0.004	0.004	0.000	0.000	0.000	0.000
138	A	150	MET	0	-0.018	0.010	42.930	0.002	0.002	0.000	0.000	0.000	0.000
139	A	151	ILE	0	0.011	0.009	42.625	0.004	0.004	0.000	0.000	0.000	0.000
140	A	152	GLY	0	0.020	0.016	46.633	0.001	0.001	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.880	0.959	49.074	0.048	0.048	0.000	0.000	0.000	0.000
142	A	154	ASN	0	0.032	0.005	49.469	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.072	0.020	46.994	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.011	0.020	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	157	TYR	0	-0.038	-0.019	48.722	0.000	0.000	0.000	0.000	0.000	0.000
146	A	158	LEU	0	0.015	0.024	43.911	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	159	LYS	1	0.959	0.971	47.882	0.035	0.035	0.000	0.000	0.000	0.000
148	A	160	THR	0	-0.006	-0.009	49.635	0.000	0.000	0.000	0.000	0.000	0.000
149	A	161	GLN	0	0.054	0.024	47.025	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.028	0.015	43.229	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	163	ARG	1	0.977	0.994	46.723	0.040	0.040	0.000	0.000	0.000	0.000
152	A	164	ASP	-1	-0.863	-0.924	49.693	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	165	GLN	0	0.016	-0.007	43.871	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	166	ALA	0	0.011	0.016	45.650	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	167	ILE	0	-0.025	-0.006	46.619	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	GLY	0	-0.039	-0.018	48.288	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	GLY	0	-0.021	0.002	46.520	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	VAL	0	-0.016	-0.006	41.372	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.700	-0.784	38.636	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	172	ILE	0	0.000	-0.003	34.386	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	VAL	0	-0.007	0.003	38.510	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.849	0.924	34.017	0.107	0.107	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.692	-0.816	37.476	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.848	-0.959	38.062	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	177	GLU	-1	-0.828	-0.900	33.534	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	178	ILE	0	-0.003	0.000	36.336	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	LEU	0	-0.053	-0.025	38.890	0.006	0.006	0.000	0.000	0.000	0.000
168	A	180	PHE	0	0.051	0.032	34.917	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.764	-0.879	39.262	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.032	-0.033	41.076	0.004	0.004	0.000	0.000	0.000	0.000
171	A	183	ALA	0	0.040	0.005	44.854	0.001	0.001	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.041	-0.009	48.230	0.002	0.002	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.017	-0.014	44.926	0.000	0.000	0.000	0.000	0.000	0.000
174	A	186	PRO	0	0.018	0.029	43.075	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	187	LEU	0	0.040	0.004	36.882	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	THR	0	0.022	0.006	40.769	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	LYS	1	0.923	0.974	42.634	0.032	0.032	0.000	0.000	0.000	0.000
178	A	190	ARG	1	0.814	0.895	38.350	0.060	0.060	0.000	0.000	0.000	0.000
179	A	191	ILE	0	0.018	0.031	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.029	0.027	42.200	0.000	0.000	0.000	0.000	0.000	0.000
181	A	193	SER	0	-0.071	-0.053	45.311	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	GLY	0	0.011	-0.009	44.339	0.000	0.000	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.874	0.912	39.897	0.049	0.049	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.886	-0.919	44.482	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.049	-0.021	47.731	0.000	0.000	0.000	0.000	0.000	0.000
186	A	198	LEU	0	-0.027	-0.027	42.491	0.000	0.000	0.000	0.000	0.000	0.000
187	A	199	GLN	0	-0.046	-0.018	46.378	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	200	SER	0	0.028	-0.009	47.809	0.001	0.001	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.108	-0.050	48.453	0.001	0.001	0.000	0.000	0.000	0.000
190	A	202	TYR	0	-0.006	0.001	46.181	0.001	0.001	0.000	0.000	0.000	0.000
191	A	203	GLU	-1	-0.872	-0.929	48.646	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	204	THR	0	-0.087	-0.036	51.827	0.002	0.002	0.000	0.000	0.000	0.000
193	A	205	TYR	0	-0.062	-0.050	50.990	0.001	0.001	0.000	0.000	0.000	0.000
194	A	206	GLY	0	0.021	0.029	49.875	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	207	HIS	0	-0.060	-0.041	43.117	0.000	0.000	0.000	0.000	0.000	0.000
196	A	208	LYS	1	0.869	0.933	41.184	0.061	0.061	0.000	0.000	0.000	0.000
197	A	209	THR	0	-0.008	-0.006	41.525	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	210	LEU	0	-0.027	-0.012	35.905	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	TYR	0	-0.065	-0.076	38.938	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	212	ALA	0	0.002	-0.002	34.235	0.000	0.000	0.000	0.000	0.000	0.000
201	A	213	VAL	0	-0.020	-0.011	35.721	0.000	0.000	0.000	0.000	0.000	0.000
202	A	214	ASN	0	-0.031	-0.041	33.964	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.036	-0.001	29.307	0.008	0.008	0.000	0.000	0.000	0.000
204	A	216	THR	0	-0.017	-0.016	31.727	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	217	GLY	0	0.021	0.011	33.536	0.006	0.006	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.928	0.967	32.297	0.028	0.028	0.000	0.000	0.000	0.000
207	A	219	THR	0	0.051	0.003	25.536	0.002	0.002	0.000	0.000	0.000	0.000
208	A	220	PHE	0	0.011	0.008	25.934	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.784	-0.891	29.422	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.048	0.003	27.521	0.001	0.001	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.884	0.923	23.910	0.029	0.029	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.923	-0.943	29.736	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	225	ASN	0	-0.015	-0.031	33.407	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	226	ALA	0	0.039	0.019	30.517	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	227	LYS	1	0.814	0.891	28.837	0.018	0.018	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.849	0.921	34.223	0.035	0.035	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.004	-0.012	34.786	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	VAL	0	0.030	0.014	32.818	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	231	GLN	0	-0.033	-0.008	36.103	0.001	0.001	0.000	0.000	0.000	0.000
220	A	232	ALA	0	-0.054	-0.029	39.229	0.002	0.002	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.027	0.022	39.409	0.000	0.000	0.000	0.000	0.000	0.000
222	A	234	ALA	0	-0.037	-0.029	35.758	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	235	ASP	-1	-0.809	-0.893	36.804	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	236	ILE	0	-0.016	-0.013	31.669	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.013	0.010	29.844	0.007	0.007	0.000	0.000	0.000	0.000
226	A	238	LEU	0	-0.003	-0.002	30.282	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	239	PHE	0	0.018	0.001	24.357	0.008	0.008	0.000	0.000	0.000	0.000
228	A	240	ASN	0	0.028	-0.001	27.918	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	241	VAL	0	0.036	0.021	21.972	0.003	0.003	0.000	0.000	0.000	0.000
230	A	242	PHE	0	-0.002	-0.011	20.479	0.002	0.002	0.000	0.000	0.000	0.000
231	A	243	ALA	0	-0.039	-0.013	24.868	0.003	0.003	0.000	0.000	0.000	0.000
232	A	244	TYR	0	-0.091	-0.051	25.642	0.014	0.014	0.000	0.000	0.000	0.000
233	A	245	GLY	0	0.040	0.010	21.664	0.009	0.009	0.000	0.000	0.000	0.000
234	A	246	LEU	0	-0.009	-0.014	16.859	0.011	0.011	0.000	0.000	0.000	0.000
235	A	247	ASP	-1	-0.856	-0.923	16.935	-0.113	-0.113	0.000	0.000	0.000	0.000
236	A	248	VAL	0	0.001	0.011	18.444	0.024	0.024	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.036	-0.019	20.503	0.014	0.014	0.000	0.000	0.000	0.000
238	A	250	GLN	0	0.021	0.004	13.834	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	251	SER	0	-0.008	-0.005	19.193	0.029	0.029	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.051	-0.033	21.456	0.021	0.021	0.000	0.000	0.000	0.000
241	A	253	ALA	0	-0.009	-0.008	20.657	0.010	0.010	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.822	-0.919	16.831	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	255	ASP	-1	-0.812	-0.871	21.510	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	256	ASP	-1	-0.843	-0.916	25.070	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	257	GLU	-1	-0.888	-0.921	27.199	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.082	-0.044	27.269	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	PRO	0	0.004	0.013	28.712	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	260	VAL	0	-0.036	-0.030	29.993	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	PRO	0	0.008	0.003	28.407	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	262	ILE	0	-0.011	0.003	24.566	0.007	0.007	0.000	0.000	0.000	0.000
251	A	263	MET	0	-0.041	-0.020	26.999	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	264	ALA	0	0.037	0.018	24.815	0.009	0.009	0.000	0.000	0.000	0.000
253	A	265	HIS	0	0.031	0.011	26.841	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	266	PRO	0	0.007	0.005	26.818	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	267	ALA	0	0.036	0.034	27.883	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	268	VAL	0	0.000	-0.009	27.524	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	269	SER	0	-0.025	-0.031	24.612	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	270	GLY	0	0.012	0.009	25.515	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	271	ALA	0	-0.028	-0.013	27.451	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	272	TYR	0	0.002	0.009	21.231	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	273	SER	0	-0.014	-0.011	23.057	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	274	ALA	0	0.003	0.005	24.710	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	275	SER	0	-0.028	-0.003	26.172	0.005	0.005	0.000	0.000	0.000	0.000
264	A	276	LYS	1	0.979	0.972	25.681	0.181	0.181	0.000	0.000	0.000	0.000
265	A	277	LEU	0	-0.011	-0.002	25.420	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	278	TYR	0	-0.004	-0.017	23.053	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	279	GLY	0	0.027	0.022	21.338	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	280	VAL	0	0.010	-0.004	17.195	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	281	SER	0	0.005	-0.016	18.474	0.054	0.054	0.000	0.000	0.000	0.000
270	A	282	SER	0	0.050	0.020	20.338	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	283	PRO	0	0.007	-0.007	20.045	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	284	LEU	0	0.006	0.032	13.726	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	285	LEU	0	-0.032	-0.012	17.510	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	286	LEU	0	0.009	-0.015	19.616	0.010	0.010	0.000	0.000	0.000	0.000
275	A	287	GLY	0	0.063	0.044	20.607	0.029	0.029	0.000	0.000	0.000	0.000
276	A	288	LYS	1	0.797	0.894	12.211	1.051	1.051	0.000	0.000	0.000	0.000
277	A	289	LEU	0	0.000	-0.007	13.111	0.004	0.004	0.000	0.000	0.000	0.000
278	A	290	LEU	0	-0.024	-0.004	16.407	0.038	0.038	0.000	0.000	0.000	0.000
279	A	291	ARG	1	0.763	0.874	18.342	0.421	0.421	0.000	0.000	0.000	0.000
280	A	292	TYR	0	0.018	-0.008	11.241	-0.044	-0.044	0.000	0.000	0.000	0.000
281	A	293	ALA	0	0.014	0.002	15.782	0.035	0.035	0.000	0.000	0.000	0.000
282	A	294	GLY	0	0.067	0.028	17.360	0.043	0.043	0.000	0.000	0.000	0.000
283	A	295	ALA	0	-0.065	-0.032	20.356	0.030	0.030	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.727	-0.843	23.273	-0.168	-0.168	0.000	0.000	0.000	0.000
285	A	297	PHE	0	-0.024	-0.017	25.799	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	298	SER	0	0.001	-0.013	24.213	0.005	0.005	0.000	0.000	0.000	0.000
287	A	299	LEU	0	-0.018	-0.002	26.496	0.005	0.005	0.000	0.000	0.000	0.000
288	A	300	PHE	0	0.039	0.010	27.021	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	301	PRO	0	-0.019	-0.019	29.054	0.011	0.011	0.000	0.000	0.000	0.000
290	A	302	SER	0	0.022	0.010	31.251	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	303	PRO	0	-0.032	-0.011	32.274	0.000	0.000	0.000	0.000	0.000	0.000
292	A	304	TYR	0	-0.003	-0.031	34.010	0.004	0.004	0.000	0.000	0.000	0.000
293	A	305	GLY	0	0.054	0.010	37.813	0.002	0.002	0.000	0.000	0.000	0.000
294	A	306	SER	0	-0.038	-0.011	40.118	0.004	0.004	0.000	0.000	0.000	0.000
295	A	307	VAL	0	-0.042	-0.030	39.694	0.002	0.002	0.000	0.000	0.000	0.000
296	A	308	ALA	0	-0.023	-0.003	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	309	LEU	0	0.017	0.012	35.884	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.845	-0.922	34.606	-0.142	-0.142	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.812	0.911	30.792	0.173	0.173	0.000	0.000	0.000	0.000
300	A	312	GLU	-1	-0.828	-0.920	27.705	-0.240	-0.240	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.899	-0.964	24.746	-0.322	-0.322	0.000	0.000	0.000	0.000
302	A	314	ALA	0	-0.028	-0.025	25.676	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	315	LEU	0	0.042	0.027	27.278	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	316	ALA	0	0.014	0.005	22.482	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	317	ILE	0	-0.024	-0.015	22.202	-0.033	-0.033	0.000	0.000	0.000	0.000
306	A	318	SER	0	-0.013	-0.012	22.833	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	319	LYS	1	0.899	0.962	17.511	0.559	0.559	0.000	0.000	0.000	0.000
308	A	320	TYR	0	-0.053	-0.058	15.708	0.008	0.008	0.000	0.000	0.000	0.000
309	A	321	LEU	0	-0.045	-0.004	19.389	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	322	THR	0	-0.029	-0.031	22.057	0.018	0.018	0.000	0.000	0.000	0.000
311	A	323	GLU	-1	-0.831	-0.900	15.863	-0.623	-0.623	0.000	0.000	0.000	0.000
312	A	324	ASP	-1	-0.859	-0.924	19.323	-0.277	-0.277	0.000	0.000	0.000	0.000
313	A	325	ASP	-1	-0.767	-0.864	13.061	-0.734	-0.734	0.000	0.000	0.000	0.000
314	A	326	ALA	0	-0.014	-0.010	15.508	0.037	0.037	0.000	0.000	0.000	0.000
315	A	327	SER	0	-0.047	-0.029	12.671	0.049	0.049	0.000	0.000	0.000	0.000
316	A	328	PHE	0	-0.009	-0.006	11.892	0.022	0.022	0.000	0.000	0.000	0.000
317	A	329	LYS	1	0.889	0.955	17.474	0.129	0.129	0.000	0.000	0.000	0.000
318	A	330	LYS	1	0.868	0.941	20.683	0.238	0.238	0.000	0.000	0.000	0.000
319	A	331	SER	0	0.008	-0.018	22.664	0.017	0.017	0.000	0.000	0.000	0.000
320	A	332	PHE	0	0.001	-0.003	24.582	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	333	SER	0	0.043	0.031	27.018	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	334	VAL	0	0.007	-0.002	28.502	0.016	0.016	0.000	0.000	0.000	0.000
323	A	335	PRO	0	0.058	0.049	30.984	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	336	SER	0	-0.041	-0.034	32.375	0.016	0.016	0.000	0.000	0.000	0.000
325	A	337	ALA	0	-0.011	-0.006	34.419	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	338	GLY	0	0.028	0.026	37.348	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	339	ILE	0	-0.009	0.009	36.146	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	340	HIS	0	-0.004	-0.002	40.688	0.004	0.004	0.000	0.000	0.000	0.000
329	A	341	PRO	0	0.044	0.008	43.392	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	342	GLY	0	0.060	0.023	44.895	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	343	PHE	0	-0.037	-0.015	40.394	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	344	VAL	0	-0.006	0.007	40.313	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	345	PRO	0	0.030	0.004	39.765	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	346	PHE	0	-0.032	-0.008	38.669	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	347	ILE	0	0.023	0.009	34.891	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	348	VAL	0	-0.006	-0.011	34.955	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	349	ARG	1	0.733	0.835	35.486	0.134	0.134	0.000	0.000	0.000	0.000
338	A	350	ASP	-1	-0.795	-0.831	32.868	-0.161	-0.161	0.000	0.000	0.000	0.000
339	A	351	PHE	0	-0.047	-0.043	29.013	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	352	GLY	0	0.026	0.033	31.087	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	353	LYS	1	0.843	0.882	33.104	0.123	0.123	0.000	0.000	0.000	0.000
342	A	354	ASP	-1	-0.865	-0.912	29.707	-0.142	-0.142	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.026	-0.007	29.996	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	356	VAL	0	-0.016	-0.012	31.993	0.012	0.012	0.000	0.000	0.000	0.000
345	A	357	ILE	0	0.026	0.005	34.455	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	358	ASN	0	0.005	-0.012	34.680	0.014	0.014	0.000	0.000	0.000	0.000
347	A	359	ALA	0	0.022	0.012	37.480	0.000	0.000	0.000	0.000	0.000	0.000
348	A	360	GLY	0	0.015	-0.003	39.477	0.004	0.004	0.000	0.000	0.000	0.000
349	A	361	GLY	0	0.018	0.005	40.413	0.004	0.004	0.000	0.000	0.000	0.000
350	A	362	GLY	0	-0.033	-0.029	43.366	0.004	0.004	0.000	0.000	0.000	0.000
351	A	363	ILE	0	0.021	0.015	44.371	0.004	0.004	0.000	0.000	0.000	0.000
352	A	364	HIS	0	-0.068	-0.058	44.966	0.006	0.006	0.000	0.000	0.000	0.000
353	A	365	GLY	0	-0.046	-0.011	48.960	0.003	0.003	0.000	0.000	0.000	0.000
354	A	366	HIS	0	0.012	0.024	50.484	0.001	0.001	0.000	0.000	0.000	0.000
355	A	367	PRO	0	0.020	0.012	52.173	0.002	0.002	0.000	0.000	0.000	0.000
356	A	368	ASN	0	-0.045	-0.027	54.814	0.002	0.002	0.000	0.000	0.000	0.000
357	A	369	GLY	0	0.049	0.029	53.121	0.001	0.001	0.000	0.000	0.000	0.000
358	A	370	ALA	0	0.001	-0.015	48.117	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	371	GLN	0	0.010	-0.008	48.960	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	372	GLY	0	0.034	0.022	50.830	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	373	GLY	0	0.023	0.004	48.765	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	374	GLY	0	-0.033	-0.019	46.114	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	375	LYS	1	0.927	0.970	46.910	0.050	0.050	0.000	0.000	0.000	0.000
364	A	376	ALA	0	0.018	0.022	49.048	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	377	PHE	0	0.011	-0.009	42.030	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	378	ARG	1	0.814	0.910	43.569	0.071	0.071	0.000	0.000	0.000	0.000
367	A	379	THR	0	0.005	-0.013	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	380	ALA	0	0.013	0.012	45.146	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	381	ILE	0	-0.039	-0.007	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	382	ASP	-1	-0.791	-0.905	43.057	-0.081	-0.081	0.000	0.000	0.000	0.000
371	A	383	ALA	0	-0.027	0.002	45.104	0.002	0.002	0.000	0.000	0.000	0.000
372	A	384	THR	0	0.013	-0.016	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	385	LEU	0	-0.051	-0.022	38.940	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	386	GLN	0	-0.049	-0.017	42.677	0.005	0.005	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.051	-0.031	42.306	0.004	0.004	0.000	0.000	0.000	0.000
376	A	388	LYS	1	0.907	0.962	45.726	0.066	0.066	0.000	0.000	0.000	0.000
377	A	389	PRO	0	0.032	0.018	48.193	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	390	LEU	0	0.001	-0.004	45.687	0.003	0.003	0.000	0.000	0.000	0.000
379	A	391	HIS	0	-0.064	-0.038	49.814	0.000	0.000	0.000	0.000	0.000	0.000
380	A	392	GLU	-1	-0.913	-0.949	52.826	-0.062	-0.062	0.000	0.000	0.000	0.000
381	A	393	VAL	0	-0.053	-0.029	50.681	0.001	0.001	0.000	0.000	0.000	0.000
382	A	394	ASP	-1	-0.932	-0.955	54.155	-0.048	-0.048	0.000	0.000	0.000	0.000
383	A	395	ASP	-1	-0.738	-0.852	52.568	-0.059	-0.059	0.000	0.000	0.000	0.000
384	A	396	ILE	0	0.022	0.012	55.383	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	397	ASN	0	-0.071	-0.032	52.575	0.000	0.000	0.000	0.000	0.000	0.000
386	A	398	LEU	0	0.048	0.015	48.826	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	399	HIS	0	0.031	0.026	51.895	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	400	SER	0	-0.033	-0.047	54.696	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	401	ALA	0	-0.006	-0.006	49.576	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	402	LEU	0	-0.004	-0.003	48.900	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	403	GLN	0	-0.080	-0.035	51.644	0.000	0.000	0.000	0.000	0.000	0.000
392	A	404	ILE	0	-0.036	-0.014	52.624	0.002	0.002	0.000	0.000	0.000	0.000
393	A	405	TRP	0	-0.043	-0.021	48.032	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	406	GLY	0	-0.001	0.011	48.846	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)