FMO DATABASE

FMODB ID: 72J2K

Calculation Name: 5J3N-A-Xray372

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

ligand 3-letter code: GYS

PDB ID: 5J3N

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-06-21

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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6459141.065579
FMO2-HF: Nuclear repulsion	6303491.870537
FMO2-HF: Total energy	-155649.195042
FMO2-MP2: Total energy	-156108.717336

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:6:HIS)

Summations of interaction energy for fragment #1(A:6:HIS)

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.
-23.694	-9.422	4.767	-7.47	-11.567	-0.054

Interaction energy analysis for fragmet #1(A:6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.037

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	8	SER	0	-0.014	-0.001	2.757	0.344	3.173	0.067	-1.427	-1.468	0.000
4	A	9	LYS	1	1.012	0.985	2.816	-1.571	-0.244	0.353	-0.661	-1.019	-0.008
5	A	10	GLY	0	0.068	0.047	5.166	0.556	0.616	-0.001	-0.001	-0.057	0.000
6	A	11	GLU	-1	-0.844	-0.938	2.457	-20.548	-14.076	1.821	-4.139	-4.155	-0.047
7	A	12	GLU	-1	-0.956	-0.987	2.676	-0.847	1.910	2.343	-1.056	-4.044	0.002
8	A	13	LEU	0	-0.023	-0.001	4.416	0.530	0.728	0.002	-0.028	-0.171	0.000
9	A	14	PHE	0	0.006	-0.012	6.405	0.273	0.273	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.079	-0.031	2.736	-0.448	-0.040	0.184	-0.149	-0.443	-0.001
11	A	16	GLY	0	0.005	0.006	5.764	0.353	0.353	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.039	-0.007	9.460	-0.196	-0.196	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.004	0.007	11.206	0.062	0.062	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.022	0.010	13.952	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.006	-0.005	17.011	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.021	-0.007	19.485	0.047	0.047	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.024	-0.022	22.453	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.900	-0.933	24.910	-0.145	-0.145	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.016	-0.012	27.949	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.833	-0.895	30.303	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.002	-0.019	33.488	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.858	-0.934	35.601	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.049	0.025	37.702	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.023	-0.024	40.270	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.033	-0.014	42.975	0.007	0.007	0.000	0.000	0.000	0.000
26	A	31	HIS	0	-0.004	0.007	42.441	0.004	0.004	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.897	0.950	40.198	0.122	0.122	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.025	-0.030	34.181	0.006	0.006	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.041	0.019	34.792	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.085	-0.052	30.335	0.011	0.011	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.009	-0.004	29.580	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.028	-0.029	26.737	0.011	0.011	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.915	-0.945	23.733	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.012	0.004	22.055	0.013	0.013	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.964	-0.978	17.003	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.009	-0.009	15.377	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.871	-0.930	11.473	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.031	0.013	8.918	0.033	0.033	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.012	8.070	-0.236	-0.236	0.000	0.000	0.000	0.000
40	A	45	TYR	0	-0.050	-0.040	9.703	0.179	0.179	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.038	0.013	12.664	0.056	0.056	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.949	0.983	14.483	0.166	0.166	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.033	0.019	16.115	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.040	-0.022	18.864	0.045	0.045	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.008	0.006	20.847	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.885	0.947	23.847	0.093	0.093	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.033	0.026	24.833	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.026	-0.030	29.670	0.016	0.016	0.000	0.000	0.000	0.000
49	A	54	CYS	0	0.005	0.015	33.053	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.029	-0.020	34.104	0.010	0.010	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.027	0.013	36.783	0.005	0.005	0.000	0.000	0.000	0.000
52	A	57	GLY	0	-0.035	-0.011	39.611	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.792	0.895	39.950	0.101	0.101	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.027	0.019	35.146	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.009	0.004	38.669	0.005	0.005	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.025	0.023	36.008	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	PRO	0	0.038	0.016	37.066	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	TRP	0	-0.027	-0.023	31.631	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	64	PRO	0	0.079	0.026	31.892	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.062	-0.015	31.375	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.018	0.007	30.593	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.004	0.019	26.038	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.042	-0.042	25.081	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	69	THR	0	0.006	0.012	24.501	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	70	PHE	0	0.046	0.030	24.921	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	72	GYS	1	-0.062	-0.018	21.316	0.292	0.292	0.000	0.000	0.000	0.000
67	A	74	VAL	-1	0.083	0.046	17.356	-0.487	-0.487	0.000	0.000	0.000	0.000
68	A	75	GLN	0	0.038	0.003	16.295	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	76	CYS	0	-0.002	0.016	12.066	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	77	PHE	0	0.033	0.005	11.182	-0.272	-0.272	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.027	-0.015	12.998	0.144	0.144	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.805	0.895	11.059	0.095	0.095	0.000	0.000	0.000	0.000
73	A	80	TYR	0	0.015	-0.027	8.973	0.137	0.137	0.000	0.000	0.000	0.000
74	A	81	PRO	0	-0.011	-0.010	9.216	-0.165	-0.165	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.852	-0.949	7.624	0.371	0.371	0.000	0.000	0.000	0.000
76	A	83	HIS	1	0.886	0.965	7.995	0.157	0.157	0.000	0.000	0.000	0.000
77	A	84	MET	0	-0.054	-0.014	10.079	0.025	0.025	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.926	0.965	4.665	1.868	1.991	-0.001	-0.004	-0.118	0.000
79	A	86	ARG	1	0.953	0.989	7.135	0.295	0.295	0.000	0.000	0.000	0.000
80	A	87	HIS	0	-0.027	-0.014	8.125	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.789	-0.892	8.280	-2.022	-2.022	0.000	0.000	0.000	0.000
82	A	89	PHE	0	0.019	0.003	9.581	-0.322	-0.322	0.000	0.000	0.000	0.000
83	A	90	PHE	0	0.028	0.031	11.785	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.829	0.911	6.968	2.244	2.244	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.061	-0.044	7.893	0.020	0.020	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.019	0.004	8.850	0.094	0.094	0.000	0.000	0.000	0.000
87	A	94	MET	0	-0.072	0.024	10.199	0.280	0.280	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.012	-0.022	10.089	-0.212	-0.212	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.926	-0.979	13.250	-0.735	-0.735	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.061	0.008	14.883	0.090	0.090	0.000	0.000	0.000	0.000
91	A	98	TYR	0	-0.046	-0.035	14.757	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.009	-0.010	18.212	0.050	0.050	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.013	-0.004	20.451	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.951	-0.984	22.848	-0.319	-0.319	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.793	0.857	22.836	0.377	0.377	0.000	0.000	0.000	0.000
96	A	103	THR	0	-0.047	-0.001	28.495	0.022	0.022	0.000	0.000	0.000	0.000
97	A	104	ILE	0	-0.026	-0.016	29.192	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.012	-0.012	32.728	0.013	0.013	0.000	0.000	0.000	0.000
99	A	106	PHE	0	0.010	0.015	34.057	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.939	0.969	37.733	0.130	0.130	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.936	-0.973	40.228	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.809	-0.932	41.012	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	110	GLY	0	0.024	0.031	40.975	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.034	-0.026	36.220	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	112	TYR	0	-0.003	-0.025	32.510	0.009	0.009	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.933	0.965	32.631	0.184	0.184	0.000	0.000	0.000	0.000
107	A	114	THR	0	0.001	-0.004	28.025	0.010	0.010	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.896	0.950	26.054	0.323	0.323	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.035	0.023	24.044	0.024	0.024	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.872	-0.926	22.201	-0.404	-0.404	0.000	0.000	0.000	0.000
111	A	118	VAL	0	0.012	0.014	17.052	0.033	0.033	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.931	0.961	16.778	0.307	0.307	0.000	0.000	0.000	0.000
113	A	120	PHE	0	0.010	0.015	11.733	0.026	0.026	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.836	-0.871	17.127	-0.261	-0.261	0.000	0.000	0.000	0.000
115	A	122	GLY	0	-0.030	-0.020	19.226	0.035	0.035	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.884	-0.952	14.827	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.079	-0.035	15.620	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.013	0.003	14.703	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.007	-0.018	17.260	0.044	0.044	0.000	0.000	0.000	0.000
120	A	127	ASN	0	0.036	0.019	20.362	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.795	0.864	22.321	0.289	0.289	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.032	-0.025	25.460	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.902	-0.937	27.932	-0.184	-0.184	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.021	-0.023	30.992	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.828	0.926	33.157	0.163	0.163	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.015	-0.023	36.104	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	134	ILE	0	-0.092	-0.055	38.279	0.006	0.006	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.884	-0.950	41.516	-0.140	-0.140	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.055	-0.003	37.579	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.963	0.986	43.648	0.104	0.104	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.915	-0.963	45.989	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.968	-0.976	48.000	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	140	GLY	0	0.010	0.000	45.099	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.022	-0.034	41.635	0.008	0.008	0.000	0.000	0.000	0.000
135	A	142	ILE	0	0.011	0.013	38.355	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.016	-0.016	40.840	0.002	0.002	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.013	0.020	43.585	0.004	0.004	0.000	0.000	0.000	0.000
138	A	145	HIS	0	-0.136	-0.073	40.339	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.992	1.014	42.774	0.092	0.092	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.054	-0.009	36.931	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.827	-0.910	38.168	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	149	TYR	0	-0.057	-0.054	32.856	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	150	ASN	0	-0.078	-0.056	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.016	-0.034	27.240	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	152	ASN	0	-0.021	0.004	30.447	0.014	0.014	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.905	-0.959	25.985	-0.180	-0.180	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.007	-0.008	25.392	0.024	0.024	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.022	-0.006	23.387	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	156	VAL	0	-0.030	-0.010	20.961	0.014	0.014	0.000	0.000	0.000	0.000
150	A	157	TYR	0	0.017	-0.001	21.208	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	158	ILE	0	0.030	0.013	17.349	0.007	0.007	0.000	0.000	0.000	0.000
152	A	159	MET	0	-0.034	-0.022	20.282	0.026	0.026	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.012	0.007	18.274	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	161	ASP	-1	-0.896	-0.966	19.965	-0.391	-0.391	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.964	0.967	18.817	0.606	0.606	0.000	0.000	0.000	0.000
156	A	163	GLN	0	0.017	0.017	21.900	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.913	0.959	22.954	0.385	0.385	0.000	0.000	0.000	0.000
158	A	165	ASN	0	0.014	0.019	16.927	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.083	0.029	17.337	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	167	THR	0	-0.102	-0.026	16.882	0.026	0.026	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.969	0.987	19.778	0.442	0.442	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.004	-0.006	21.842	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.014	-0.002	23.828	0.022	0.022	0.000	0.000	0.000	0.000
164	A	171	PHE	0	-0.021	-0.012	24.221	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.013	-0.010	27.907	0.009	0.009	0.000	0.000	0.000	0.000
166	A	173	VAL	0	-0.043	0.000	28.523	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	HIS	0	0.015	0.006	31.004	0.018	0.018	0.000	0.000	0.000	0.000
168	A	175	HIS	0	-0.011	0.007	31.721	0.004	0.004	0.000	0.000	0.000	0.000
169	A	176	ASN	0	0.057	0.023	35.326	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.045	-0.024	37.936	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.961	-0.979	41.262	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.912	-0.970	43.508	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.058	-0.013	43.792	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.039	-0.013	43.108	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.003	-0.015	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	183	GLN	0	-0.036	0.004	37.694	0.009	0.009	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.041	-0.021	35.501	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	185	ALA	0	0.081	0.018	32.798	0.004	0.004	0.000	0.000	0.000	0.000
179	A	186	ASP	-1	-0.869	-0.908	31.875	-0.213	-0.213	0.000	0.000	0.000	0.000
180	A	187	HIS	0	-0.005	-0.002	27.181	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	188	TYR	0	-0.006	-0.013	28.502	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	189	GLN	0	0.006	-0.004	20.693	0.051	0.051	0.000	0.000	0.000	0.000
183	A	190	GLN	0	-0.036	-0.019	23.744	0.018	0.018	0.000	0.000	0.000	0.000
184	A	191	ASN	0	0.010	0.006	18.873	0.023	0.023	0.000	0.000	0.000	0.000
185	A	192	THR	0	-0.001	-0.004	19.986	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	193	PRO	0	0.018	0.019	16.279	0.005	0.005	0.000	0.000	0.000	0.000
187	A	194	ILE	0	-0.057	-0.001	17.823	0.068	0.068	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.021	0.008	17.310	0.048	0.048	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.915	-0.953	17.931	-0.521	-0.521	0.000	0.000	0.000	0.000
190	A	197	GLY	0	-0.031	-0.016	13.942	0.003	0.003	0.000	0.000	0.000	0.000
191	A	198	PRO	0	-0.068	-0.039	10.796	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	VAL	0	0.037	0.024	10.899	-0.149	-0.149	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.064	-0.022	6.723	0.055	0.055	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.024	-0.025	11.310	0.145	0.145	0.000	0.000	0.000	0.000
195	A	202	PRO	0	-0.060	-0.008	14.052	0.015	0.015	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.916	-0.963	14.960	-0.484	-0.484	0.000	0.000	0.000	0.000
197	A	204	ASN	0	-0.018	-0.029	17.150	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	205	HIS	0	-0.018	0.018	15.169	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	206	TYR	0	0.005	0.012	18.689	0.019	0.019	0.000	0.000	0.000	0.000
200	A	207	LEU	0	0.023	0.014	15.323	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	208	HIS	0	-0.044	-0.025	18.853	0.032	0.032	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.021	-0.015	19.987	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	210	GLN	0	0.034	0.016	21.869	0.022	0.022	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.024	-0.047	23.116	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.029	-0.004	25.753	0.017	0.017	0.000	0.000	0.000	0.000
206	A	213	LEU	0	0.003	0.002	27.798	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	214	SER	0	0.003	-0.003	29.715	0.016	0.016	0.000	0.000	0.000	0.000
208	A	215	LYS	1	0.875	0.955	32.226	0.091	0.091	0.000	0.000	0.000	0.000
209	A	216	ASP	-1	-0.789	-0.904	32.349	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	217	PRO	0	-0.048	-0.020	34.077	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	218	ASN	0	-0.054	-0.020	35.850	0.005	0.005	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.811	-0.896	34.537	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.941	0.976	37.230	0.044	0.044	0.000	0.000	0.000	0.000
214	A	221	ARG	1	0.890	0.936	34.850	0.077	0.077	0.000	0.000	0.000	0.000
215	A	222	ASP	-1	-0.736	-0.850	38.009	-0.100	-0.100	0.000	0.000	0.000	0.000
216	A	223	HIS	0	-0.021	-0.038	32.818	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	224	MET	0	-0.010	0.019	28.560	0.006	0.006	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.012	0.000	27.605	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.014	-0.006	24.186	0.006	0.006	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.010	0.001	22.122	0.002	0.002	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.785	-0.873	20.850	-0.340	-0.340	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.007	-0.003	17.886	0.002	0.002	0.000	0.000	0.000	0.000
223	A	230	VAL	0	0.018	0.011	16.290	0.020	0.020	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.010	0.008	15.291	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	232	ALA	0	-0.017	0.013	13.668	0.049	0.049	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.006	-0.028	15.622	0.054	0.054	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.040	0.014	17.473	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	235	ILE	0	-0.004	-0.007	14.621	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	236	THR	0	-0.021	0.001	17.757	0.002	0.002	0.000	0.000	0.000	0.000
230	A	237	HIS	0	-0.020	-0.019	20.367	0.024	0.024	0.000	0.000	0.000	0.000
231	A	238	GLY	0	-0.039	-0.021	24.124	0.011	0.011	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.021	-0.006	23.199	0.007	0.007	0.000	0.000	0.000	0.000
233	A	240	ASP	-1	-0.889	-0.934	26.422	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	241	GLU	-1	-0.998	-0.992	25.109	0.014	0.014	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.053	-0.033	26.525	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	243	TYR	0	0.080	0.027	17.309	0.003	0.003	0.000	0.000	0.000	0.000
237	A	244	LYS	1	0.924	0.950	22.223	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.824	-0.899	15.317	-0.171	-0.171	0.000	0.000	0.000	0.000
239	A	246	PHE	0	-0.025	-0.021	17.231	0.035	0.035	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.830	-0.911	18.470	0.118	0.118	0.000	0.000	0.000	0.000
241	A	248	ILE	0	0.061	0.034	15.602	0.026	0.026	0.000	0.000	0.000	0.000
242	A	249	ASN	0	-0.040	-0.047	11.971	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	250	LEU	0	-0.030	-0.001	14.532	0.126	0.126	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.829	-0.913	16.705	0.239	0.239	0.000	0.000	0.000	0.000
245	A	252	TYR	0	-0.022	-0.022	7.117	-0.188	-0.188	0.000	0.000	0.000	0.000
246	A	253	ILE	0	-0.021	-0.017	11.885	0.128	0.128	0.000	0.000	0.000	0.000
247	A	254	LEU	0	0.012	-0.001	13.359	0.098	0.098	0.000	0.000	0.000	0.000
248	A	255	GLY	0	-0.015	-0.019	14.339	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.024	-0.020	8.478	0.022	0.022	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.019	-0.023	12.156	0.034	0.034	0.000	0.000	0.000	0.000
251	A	258	PHE	0	-0.013	0.004	15.388	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.805	-0.888	12.164	0.387	0.387	0.000	0.000	0.000	0.000
253	A	260	HIS	0	-0.027	0.004	9.002	0.241	0.241	0.000	0.000	0.000	0.000
254	A	261	ASN	0	0.006	0.011	13.761	-0.052	-0.052	0.000	0.000	0.000	0.000
255	A	262	ARG	1	0.975	0.982	16.223	-0.324	-0.324	0.000	0.000	0.000	0.000
256	A	263	GLN	0	-0.049	-0.074	17.316	0.027	0.027	0.000	0.000	0.000	0.000
257	A	264	ASN	0	-0.047	0.005	16.761	-0.066	-0.066	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.944	0.971	11.030	-1.415	-1.415	0.000	0.000	0.000	0.000
259	A	266	GLY	0	-0.003	-0.009	16.597	0.003	0.003	0.000	0.000	0.000	0.000
260	A	267	LYS	1	0.830	0.910	18.894	-0.391	-0.391	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.006	-0.002	19.245	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	269	GLU	-1	-0.767	-0.888	14.166	0.936	0.936	0.000	0.000	0.000	0.000
263	A	270	MET	0	-0.085	-0.013	14.240	0.217	0.217	0.000	0.000	0.000	0.000
264	A	271	ILE	0	-0.019	-0.006	15.193	0.071	0.071	0.000	0.000	0.000	0.000
265	A	272	GLU	-1	-0.939	-0.973	14.373	0.990	0.990	0.000	0.000	0.000	0.000
266	A	273	GLU	-1	-0.834	-0.930	7.760	3.201	3.201	0.000	0.000	0.000	0.000
267	A	274	VAL	0	0.018	0.010	11.392	0.117	0.117	0.000	0.000	0.000	0.000
268	A	275	LYS	1	0.868	0.941	13.848	-0.678	-0.678	0.000	0.000	0.000	0.000
269	A	276	ARG	1	0.885	0.962	5.084	-5.217	-5.119	-0.001	-0.005	-0.092	0.000
270	A	277	LEU	0	0.009	0.002	7.106	0.010	0.010	0.000	0.000	0.000	0.000
271	A	278	ILE	0	-0.020	-0.023	10.539	-0.280	-0.280	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.778	0.853	12.511	-0.899	-0.899	0.000	0.000	0.000	0.000
273	A	280	SER	0	-0.046	-0.005	7.929	-0.134	-0.134	0.000	0.000	0.000	0.000
274	A	281	SER	0	0.065	0.050	9.928	-0.324	-0.324	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.041	-0.032	11.683	0.035	0.035	0.000	0.000	0.000	0.000
276	A	283	GLY	0	0.009	-0.003	14.926	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.028	-0.023	16.792	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.955	0.976	13.243	-0.267	-0.267	0.000	0.000	0.000	0.000
279	A	286	ALA	0	-0.012	-0.001	18.337	0.030	0.030	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.875	0.943	20.588	-0.217	-0.217	0.000	0.000	0.000	0.000
281	A	288	GLU	-1	-0.748	-0.830	17.477	0.654	0.654	0.000	0.000	0.000	0.000
282	A	289	GLY	0	-0.016	-0.018	19.964	0.016	0.016	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.001	0.003	23.340	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	291	VAL	0	0.054	0.024	17.632	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	292	VAL	0	-0.040	-0.027	19.173	0.020	0.020	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.891	-0.946	21.192	0.310	0.310	0.000	0.000	0.000	0.000
287	A	294	PHE	0	-0.006	-0.005	21.239	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	295	ILE	0	-0.031	-0.007	18.500	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	296	GLN	0	-0.034	-0.029	21.908	0.007	0.007	0.000	0.000	0.000	0.000
290	A	297	GLN	0	-0.066	-0.019	24.590	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	298	THR	0	-0.014	-0.003	24.632	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	299	ASN	0	-0.022	-0.018	25.053	0.044	0.044	0.000	0.000	0.000	0.000
293	A	300	LEU	0	0.037	0.002	19.474	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	301	ASP	-1	-0.869	-0.914	22.776	0.309	0.309	0.000	0.000	0.000	0.000
295	A	302	ASP	-1	-1.001	-0.984	24.065	0.151	0.151	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.012	-0.008	23.706	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	304	PRO	0	-0.019	0.006	23.304	0.016	0.016	0.000	0.000	0.000	0.000
298	A	305	ASP	-1	-0.871	-0.946	21.198	0.132	0.132	0.000	0.000	0.000	0.000
299	A	306	LYS	1	0.811	0.899	13.616	-0.324	-0.324	0.000	0.000	0.000	0.000
300	A	307	ALA	0	0.008	-0.004	19.511	0.015	0.015	0.000	0.000	0.000	0.000
301	A	308	SER	0	0.021	0.004	22.662	0.009	0.009	0.000	0.000	0.000	0.000
302	A	309	ILE	0	0.049	0.017	19.362	0.005	0.005	0.000	0.000	0.000	0.000
303	A	310	ILE	0	-0.014	0.000	18.771	0.019	0.019	0.000	0.000	0.000	0.000
304	A	311	ASP	-1	-0.921	-0.953	22.163	0.124	0.124	0.000	0.000	0.000	0.000
305	A	312	ALA	0	-0.007	-0.003	24.639	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	313	PHE	0	-0.005	-0.004	22.480	0.008	0.008	0.000	0.000	0.000	0.000
307	A	314	PHE	0	0.058	0.012	22.503	0.001	0.001	0.000	0.000	0.000	0.000
308	A	315	THR	0	0.016	0.020	26.506	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	316	PHE	0	-0.045	-0.031	25.942	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.011	0.005	25.777	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	GLN	0	0.023	-0.006	27.857	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	319	ARG	1	0.830	0.921	30.784	-0.202	-0.202	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.799	-0.899	28.813	0.205	0.205	0.000	0.000	0.000	0.000
314	A	321	GLN	0	-0.020	-0.007	31.212	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.033	-0.027	32.570	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	323	ARG	1	0.909	0.977	31.834	-0.194	-0.194	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.861	-0.955	30.807	0.193	0.193	0.000	0.000	0.000	0.000
318	A	325	ALA	0	-0.024	-0.008	35.296	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	326	GLU	-1	-0.960	-0.991	37.454	0.085	0.085	0.000	0.000	0.000	0.000
320	A	327	ALA	0	-0.049	-0.024	37.409	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	328	LEU	0	0.029	0.018	35.888	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.005	-0.002	39.145	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	330	LYS	1	0.941	0.966	42.325	-0.093	-0.093	0.000	0.000	0.000	0.000
324	A	331	GLU	-1	-0.913	-0.946	38.458	0.125	0.125	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.877	-0.940	40.978	0.091	0.091	0.000	0.000	0.000	0.000
326	A	333	ASN	0	-0.082	-0.045	43.847	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	334	LEU	0	-0.026	-0.009	41.457	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	335	ASN	0	-0.037	-0.028	46.033	0.002	0.002	0.000	0.000	0.000	0.000
329	A	336	GLU	-1	-0.871	-0.937	45.682	0.071	0.071	0.000	0.000	0.000	0.000
330	A	337	ASP	-1	-0.900	-0.956	45.554	0.051	0.051	0.000	0.000	0.000	0.000
331	A	338	ALA	0	-0.019	-0.015	46.007	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	339	ALA	0	0.046	0.020	42.507	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	340	LYS	1	0.943	0.977	41.592	-0.066	-0.066	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.838	0.925	41.169	-0.038	-0.038	0.000	0.000	0.000	0.000
335	A	342	TYR	0	0.040	0.008	38.804	0.002	0.002	0.000	0.000	0.000	0.000
336	A	343	ILE	0	0.030	0.020	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.941	0.978	36.602	-0.058	-0.058	0.000	0.000	0.000	0.000
338	A	345	THR	0	-0.060	-0.043	36.509	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	346	SER	0	0.012	-0.004	34.936	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.025	-0.006	31.365	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	348	LYS	1	0.879	0.955	31.881	-0.035	-0.035	0.000	0.000	0.000	0.000
342	A	349	ARG	1	0.890	0.933	32.613	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	350	GLU	-1	-0.805	-0.873	27.389	0.016	0.016	0.000	0.000	0.000	0.000
344	A	351	TYR	0	-0.024	-0.005	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	352	ALA	0	0.024	0.022	32.364	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	353	THR	0	-0.005	-0.007	35.457	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	354	GLU	-1	-0.928	-0.964	38.142	0.047	0.047	0.000	0.000	0.000	0.000
348	A	355	ASN	0	-0.027	-0.004	40.765	0.000	0.000	0.000	0.000	0.000	0.000
349	A	356	GLY	0	0.001	0.002	42.791	0.002	0.002	0.000	0.000	0.000	0.000
350	A	357	THR	0	-0.002	-0.016	45.653	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	GLU	-1	-0.873	-0.945	42.575	0.037	0.037	0.000	0.000	0.000	0.000
352	A	359	LEU	0	0.078	0.051	40.715	0.003	0.003	0.000	0.000	0.000	0.000
353	A	360	ASN	0	0.005	0.022	43.710	0.006	0.006	0.000	0.000	0.000	0.000
354	A	361	GLU	-1	-0.885	-0.940	47.183	0.034	0.034	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.056	-0.057	43.110	0.002	0.002	0.000	0.000	0.000	0.000
356	A	363	LEU	0	-0.025	-0.007	44.231	0.004	0.004	0.000	0.000	0.000	0.000
357	A	364	PRO	0	0.016	0.037	47.215	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.935	0.940	50.302	-0.042	-0.042	0.000	0.000	0.000	0.000
359	A	366	LEU	0	-0.028	-0.013	51.479	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	SER	0	0.044	0.001	46.607	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	368	PRO	0	0.000	0.011	46.160	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	369	LEU	0	0.008	0.019	41.827	0.001	0.001	0.000	0.000	0.000	0.000
363	A	370	ASN	0	-0.017	-0.002	45.781	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	371	PRO	0	-0.022	0.003	43.266	0.006	0.006	0.000	0.000	0.000	0.000
365	A	372	GLN	0	0.008	-0.013	43.536	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	373	TYR	0	0.010	-0.015	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	374	LYS	1	0.957	1.006	36.901	-0.103	-0.103	0.000	0.000	0.000	0.000
368	A	375	THR	0	0.041	0.016	43.150	0.000	0.000	0.000	0.000	0.000	0.000
369	A	376	LYS	1	0.970	0.982	43.580	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	377	LYS	1	0.966	0.983	43.147	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	378	GLN	0	0.029	0.013	40.332	0.005	0.005	0.000	0.000	0.000	0.000
372	A	379	ALA	0	-0.003	0.006	39.130	0.004	0.004	0.000	0.000	0.000	0.000
373	A	380	VAL	0	0.040	0.015	38.836	0.006	0.006	0.000	0.000	0.000	0.000
374	A	381	PHE	0	-0.002	-0.008	35.669	0.005	0.005	0.000	0.000	0.000	0.000
375	A	382	GLN	0	0.007	-0.010	35.042	0.010	0.010	0.000	0.000	0.000	0.000
376	A	383	LYS	1	0.828	0.904	33.872	-0.106	-0.106	0.000	0.000	0.000	0.000
377	A	384	ILE	0	0.018	0.018	34.075	0.008	0.008	0.000	0.000	0.000	0.000
378	A	385	VAL	0	-0.027	-0.009	31.122	0.004	0.004	0.000	0.000	0.000	0.000
379	A	386	SER	0	-0.015	-0.007	29.457	0.007	0.007	0.000	0.000	0.000	0.000
380	A	387	PHE	0	0.029	0.018	29.034	0.011	0.011	0.000	0.000	0.000	0.000
381	A	388	ILE	0	-0.003	-0.011	30.059	0.006	0.006	0.000	0.000	0.000	0.000
382	A	389	GLU	-1	-0.852	-0.910	23.765	0.122	0.122	0.000	0.000	0.000	0.000
383	A	390	LYS	1	0.844	0.938	25.484	-0.231	-0.231	0.000	0.000	0.000	0.000
384	A	391	PHE	0	-0.020	-0.031	25.835	0.021	0.021	0.000	0.000	0.000	0.000
385	A	392	LYS	1	0.822	0.926	23.194	-0.119	-0.119	0.000	0.000	0.000	0.000
386	A	393	GLY	0	0.080	0.026	25.372	0.018	0.018	0.000	0.000	0.000	0.000
387	A	394	VAL	0	-0.068	-0.008	25.917	0.004	0.004	0.000	0.000	0.000	0.000
388	A	395	GLY	0	0.089	0.066	27.370	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	396	GLY	0	0.022	0.005	30.495	0.008	0.008	0.000	0.000	0.000	0.000
390	A	397	LYS	1	0.881	0.934	33.665	-0.063	-0.063	0.000	0.000	0.000	0.000
391	A	398	ILE	0	0.046	0.025	35.623	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:HIS)