FMO DATABASE

FMODB ID: 52RMZ

Calculation Name: 1L5A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L5A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KTV9

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7860768.730068
FMO2-HF: Nuclear repulsion	7691743.006865
FMO2-HF: Total energy	-169025.723203
FMO2-MP2: Total energy	-169525.326215

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:1:MET)

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

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.
-20.931	-11.753	23.365	-9.285	-23.259	-0.044

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.034

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	3	LEU	0	0.013	0.008	2.810	-2.398	1.318	0.341	-1.932	-2.126	-0.003
4	A	4	ALA	0	0.063	0.018	5.160	0.686	0.878	-0.001	-0.008	-0.183	0.000
5	A	5	GLN	0	-0.026	-0.023	2.149	-3.774	-2.267	4.075	-1.972	-3.611	-0.017
6	A	6	LYS	1	0.899	0.952	2.068	-2.700	-4.406	12.267	-3.664	-6.897	0.015
7	A	7	PRO	0	0.096	0.065	3.832	0.307	-1.112	-0.010	1.753	-0.324	-0.001
8	A	8	PHE	0	0.000	-0.004	6.244	-0.407	-0.407	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.006	-0.003	2.711	-5.320	-3.383	3.221	-1.191	-3.967	-0.014
10	A	10	GLN	0	0.005	-0.012	4.646	-0.418	-0.306	-0.001	-0.027	-0.084	0.000
11	A	11	ARG	1	0.886	0.911	7.205	-0.705	-0.705	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.000	-0.008	7.145	-0.227	-0.227	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.030	-0.021	6.157	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.054	-0.017	9.247	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.036	-0.011	12.012	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.008	0.010	11.875	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.105	-0.046	13.074	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.025	0.006	15.101	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.034	-0.003	13.807	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.015	0.019	13.179	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.824	-0.890	10.750	0.294	0.294	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.021	-0.002	11.805	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.002	-0.001	13.933	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.009	0.003	16.242	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.044	-0.028	19.346	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.012	0.002	22.533	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.037	-0.026	25.573	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.849	0.909	28.323	0.033	0.033	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.033	-0.007	30.915	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.024	-0.029	34.229	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.035	-0.021	37.906	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.072	-0.022	39.534	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.005	0.003	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.861	-0.929	37.190	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.011	-0.040	34.315	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.008	0.006	33.664	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.004	-0.001	33.308	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.011	0.022	29.244	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.023	0.012	29.203	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.914	0.972	28.359	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.050	0.017	27.761	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.001	0.004	23.066	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.021	-0.011	23.721	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.076	-0.040	23.429	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.015	21.161	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.008	-0.002	18.675	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.082	-0.047	18.192	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.770	-0.845	18.455	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.048	-0.005	13.704	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.758	-0.868	11.647	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.034	-0.009	6.339	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.010	0.006	10.328	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.835	0.899	12.202	0.163	0.163	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.048	-0.023	7.304	0.064	0.064	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.891	0.953	8.277	0.125	0.125	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.029	0.013	2.644	-1.478	-0.412	1.690	-0.582	-2.174	-0.006
57	A	57	SER	0	0.081	0.047	5.996	0.117	0.117	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.056	0.013	6.341	-0.351	-0.351	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.045	-0.028	7.277	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.018	0.007	3.203	0.126	0.428	0.090	-0.119	-0.273	0.000
61	A	61	GLU	-1	-1.011	-0.995	2.485	-2.100	-0.741	1.396	-1.013	-1.742	-0.016
62	A	62	LEU	0	-0.027	-0.009	2.952	-2.659	-1.223	0.174	-0.408	-1.202	-0.001
63	A	63	TYR	0	-0.066	-0.068	4.797	0.366	0.450	-0.001	-0.008	-0.074	0.000
64	A	64	TRP	0	-0.002	-0.021	6.903	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.017	0.024	11.227	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.007	-0.004	14.410	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.044	-0.017	17.227	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.021	0.010	17.457	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.001	-0.006	15.986	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.014	0.002	18.628	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.010	0.012	21.491	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.903	-0.935	24.131	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.020	-0.003	25.905	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.010	-0.014	28.376	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.830	-0.894	32.269	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	-0.024	32.846	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.086	-0.049	36.929	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.019	40.009	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.016	-0.014	37.225	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.035	0.008	41.192	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.846	-0.889	38.173	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.036	0.021	37.049	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.836	-0.935	34.774	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.026	-0.014	33.636	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.024	-0.003	32.654	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.044	0.018	30.743	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.008	-0.022	27.305	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.781	0.876	28.676	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.018	-0.014	26.924	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.010	0.008	24.274	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.859	-0.915	23.587	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.033	-0.011	23.812	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.795	-0.876	19.103	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.002	-0.002	19.304	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.081	-0.052	19.637	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.822	0.940	13.502	0.105	0.105	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.036	-0.005	16.645	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.076	-0.043	13.472	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.009	0.011	11.578	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.027	0.010	5.593	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.062	-0.025	7.258	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.837	-0.896	9.231	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.022	0.006	10.462	0.083	0.083	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.033	-0.024	10.967	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.065	0.033	7.809	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.072	-0.033	11.273	0.020	0.020	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.059	-0.023	14.616	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.023	0.007	18.147	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.047	0.055	21.495	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.026	-0.020	24.865	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.016	-0.019	26.579	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.885	0.970	31.543	0.037	0.037	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.003	-0.009	33.800	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.042	0.004	36.816	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.021	-0.014	38.997	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.025	-0.016	40.470	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.787	-0.841	37.112	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.053	0.034	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.002	0.007	28.932	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.011	-0.003	25.054	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.013	-0.017	20.026	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.029	-0.013	18.776	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.832	0.911	13.607	0.174	0.174	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.004	-0.005	12.905	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.103	0.052	8.278	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.020	-0.007	10.427	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.013	0.000	2.857	-0.706	-0.114	0.124	-0.114	-0.602	-0.001
128	A	128	VAL	0	-0.045	-0.033	6.080	-0.368	-0.368	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.031	-0.012	8.550	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.709	-0.833	11.775	-0.187	-0.187	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.058	0.018	13.815	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.025	0.003	17.079	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.013	-0.008	15.246	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.021	0.023	16.290	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.003	0.012	18.375	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.017	-0.008	17.377	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.010	-0.010	18.531	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.834	-0.916	20.436	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.005	-0.006	23.754	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.740	0.857	22.151	0.132	0.132	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.023	0.020	24.384	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.044	-0.033	25.959	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.006	-0.007	26.164	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.020	-0.021	24.521	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.028	0.021	29.026	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.039	0.024	31.667	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.012	31.328	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.042	-0.028	30.772	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.016	0.002	34.544	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.098	-0.063	36.656	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.011	0.014	37.667	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.075	-0.035	35.914	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.028	-0.024	32.063	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.027	0.025	28.658	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.004	-0.008	28.103	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.014	-0.017	24.805	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.018	21.640	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.039	-0.025	17.368	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.859	0.929	16.920	0.210	0.210	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.061	0.034	14.322	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.063	0.002	5.003	0.060	0.060	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.038	-0.037	9.655	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.018	0.008	11.045	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.034	-0.041	8.521	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.022	-0.001	5.425	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.850	-0.912	8.803	-0.412	-0.412	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.742	-0.816	11.631	-0.360	-0.360	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.805	-0.884	8.853	-0.648	-0.648	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.020	-0.013	9.239	0.017	0.017	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.005	-0.009	10.648	0.093	0.093	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.049	-0.057	13.296	0.076	0.076	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.012	0.015	9.083	0.074	0.074	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.054	-0.012	13.360	0.075	0.075	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.076	-0.036	15.790	0.064	0.064	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.050	-0.003	18.635	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.811	0.891	19.637	0.183	0.183	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.066	0.059	13.570	0.035	0.035	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.041	0.002	17.124	0.024	0.024	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.082	-0.037	21.103	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.785	-0.883	18.822	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.827	0.926	17.456	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.050	-0.025	20.075	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.034	-0.025	22.387	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.029	-0.004	18.934	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.059	0.039	22.249	0.015	0.015	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.031	-0.014	23.738	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.048	-0.020	24.098	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.015	-0.001	21.201	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.871	0.950	25.814	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.982	-0.983	28.442	0.022	0.022	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.048	-0.034	28.143	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.012	-0.002	29.813	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.875	-0.936	27.121	0.080	0.080	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.054	-0.009	21.132	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.008	-0.008	24.624	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.010	0.014	20.868	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.035	0.024	18.127	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.014	-0.002	20.649	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.045	0.010	21.304	0.019	0.019	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.076	-0.043	22.174	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.041	-0.027	19.108	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.791	-0.886	19.551	0.189	0.189	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.022	-0.002	15.762	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.046	-0.041	18.510	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.105	-0.038	19.869	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.028	0.007	21.334	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.004	-0.012	23.343	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.031	-0.008	24.850	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.014	0.000	26.908	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.019	-0.049	29.253	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.006	0.009	31.286	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.012	-0.026	32.649	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.079	-0.050	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.007	-0.014	36.489	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.028	-0.005	35.431	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.042	0.016	39.374	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.096	0.029	42.084	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.012	-0.004	43.261	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.017	-0.003	39.009	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.049	0.040	38.843	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.031	0.011	40.206	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.023	-0.004	42.467	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.018	0.013	34.934	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.001	0.002	37.068	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.919	0.970	39.325	0.022	0.022	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.005	-0.003	39.540	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.009	0.019	35.686	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.013	37.513	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.007	0.001	39.661	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.018	-0.030	37.429	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.076	-0.038	36.995	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.013	0.017	32.783	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.035	0.020	31.897	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.081	0.004	30.476	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.025	0.022	27.903	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.741	-0.863	27.392	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.018	-0.006	29.738	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.003	0.003	30.962	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.022	0.023	26.849	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.007	0.013	29.800	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.019	-0.022	32.658	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.060	-0.012	30.749	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.049	0.014	30.893	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.040	-0.013	32.518	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.039	-0.037	34.039	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.010	-0.007	30.290	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.777	-0.859	34.642	0.019	0.019	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.091	-0.045	37.113	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.031	-0.027	36.121	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.823	-0.910	31.057	0.050	0.050	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.029	0.031	34.183	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.956	-0.978	34.802	0.039	0.039	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.010	0.013	29.869	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.002	-0.003	29.337	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	TRP	0	-0.016	-0.020	25.369	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.009	-0.008	26.024	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.002	0.010	18.144	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.017	-0.002	21.430	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.011	0.038	18.103	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.000	-0.010	17.195	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.009	-0.029	16.542	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	262	ASN	0	0.020	0.013	12.967	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.821	0.903	13.488	0.267	0.267	0.000	0.000	0.000	0.000
264	A	264	TRP	0	-0.039	-0.030	17.974	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.004	-0.002	20.284	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.005	-0.012	15.800	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.012	-0.002	14.895	0.025	0.025	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.045	0.020	13.840	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.067	-0.030	15.258	0.019	0.019	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.093	-0.051	17.760	0.030	0.030	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.044	0.028	12.191	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.010	0.012	14.000	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.045	0.007	10.744	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.060	-0.003	6.491	0.067	0.067	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.039	-0.031	9.271	-0.115	-0.115	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.008	0.006	11.510	0.029	0.029	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.024	-0.014	12.122	0.063	0.063	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.020	0.021	14.069	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.027	-0.017	16.454	0.010	0.010	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.005	0.029	19.150	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.002	-0.011	22.371	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.006	25.737	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.801	0.884	28.645	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.014	-0.003	31.413	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.044	0.027	34.573	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.008	-0.013	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.076	-0.043	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.017	-0.007	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.007	-0.009	40.606	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.047	0.058	43.901	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.076	0.029	40.234	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.001	-0.012	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.068	-0.044	40.543	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.011	-0.009	34.994	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.006	0.005	36.054	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.837	0.933	35.213	0.029	0.029	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.030	0.006	35.183	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.025	0.018	32.236	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.028	0.010	30.885	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	GLN	0	-0.079	-0.036	30.271	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.038	0.028	29.563	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.025	0.011	25.899	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.841	0.914	25.512	0.060	0.060	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.014	-0.017	25.618	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.025	0.024	22.218	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.036	-0.047	21.297	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.068	-0.015	21.138	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	308	HIS	1	0.864	0.948	20.792	0.056	0.056	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.041	0.028	18.408	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.770	0.865	12.768	0.488	0.488	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.091	-0.064	13.710	-0.079	-0.079	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.807	0.879	8.471	0.148	0.148	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.086	0.048	12.316	0.029	0.029	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.755	-0.867	8.772	0.260	0.260	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.061	-0.034	11.649	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	316	ILE	0	-0.013	-0.010	12.877	0.004	0.004	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.841	-0.927	13.514	0.417	0.417	0.000	0.000	0.000	0.000
318	A	318	GLN	0	-0.029	-0.018	11.464	0.019	0.019	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.767	-0.852	15.759	0.008	0.008	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.088	-0.052	18.462	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.027	-0.008	19.552	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.014	0.017	17.235	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.034	-0.026	17.390	0.038	0.038	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.019	-0.008	12.572	0.024	0.024	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.971	-0.979	13.354	0.577	0.577	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.058	-0.019	15.639	-0.057	-0.057	0.000	0.000	0.000	0.000
327	A	327	SER	0	0.040	0.014	14.393	0.077	0.077	0.000	0.000	0.000	0.000
328	A	328	TYR	0	-0.005	-0.017	16.280	-0.054	-0.054	0.000	0.000	0.000	0.000
329	A	329	PHE	0	-0.008	-0.005	18.266	0.012	0.012	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.034	-0.025	14.487	-0.037	-0.037	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.034	0.028	20.487	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.020	0.010	24.021	0.002	0.002	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.015	-0.008	18.620	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.032	-0.002	23.997	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.010	0.001	21.125	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.037	-0.022	24.144	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.032	-0.027	22.383	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.004	-0.011	25.189	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.041	-0.024	22.558	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.886	-0.931	27.257	-0.050	-0.050	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.021	0.015	27.923	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.024	-0.002	26.601	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	HIS	0	0.022	0.014	28.996	0.005	0.005	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.036	0.007	28.550	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.034	0.015	34.410	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.924	-0.953	38.044	-0.038	-0.038	0.000	0.000	0.000	0.000
347	A	347	CYS	0	-0.084	-0.033	36.218	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.043	-0.008	36.963	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.000	-0.029	30.226	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.873	-0.893	32.307	-0.030	-0.030	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.009	-0.010	25.040	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.916	0.959	27.173	0.030	0.030	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.019	0.008	21.833	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.042	-0.030	22.458	0.008	0.008	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.016	0.006	18.379	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.021	-0.027	17.698	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.015	0.030	15.540	0.009	0.009	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.036	0.027	16.489	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.038	-0.014	18.411	0.008	0.008	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.861	-0.945	17.426	0.253	0.253	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.004	-0.003	21.724	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.053	-0.026	24.839	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.010	-0.020	22.557	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.017	0.000	26.040	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	365	THR	0	0.031	0.005	25.682	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.020	0.012	27.697	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.895	0.948	28.133	0.010	0.010	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.047	0.032	29.599	0.003	0.003	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.025	-0.021	31.300	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	370	PRO	0	-0.021	0.006	33.952	0.003	0.003	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.031	-0.036	34.809	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	HIS	0	-0.045	-0.017	35.388	0.003	0.003	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.862	-0.917	36.782	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.053	-0.026	32.431	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	375	CYS	0	-0.029	-0.013	32.983	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.024	-0.010	31.401	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.785	-0.861	29.107	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	378	ILE	0	-0.001	-0.007	29.716	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.037	0.030	25.856	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.002	0.004	27.327	0.004	0.004	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.688	-0.793	23.661	0.099	0.099	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.057	-0.042	26.227	0.004	0.004	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.038	0.001	25.098	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	SER	0	-0.050	-0.056	23.771	0.010	0.010	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.022	-0.034	25.800	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	PRO	0	-0.015	0.013	28.592	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	387	GLN	0	0.061	0.014	32.382	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	388	SER	0	0.003	0.000	34.087	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	389	HIS	0	0.050	0.025	33.629	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	TRP	0	0.022	0.008	31.510	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	GLN	0	-0.004	-0.004	33.911	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.048	0.015	37.484	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	HIS	0	-0.037	-0.010	33.244	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	394	CYS	0	-0.066	-0.025	35.249	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.946	-0.958	37.114	0.014	0.014	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.833	0.911	37.314	-0.026	-0.026	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.009	0.010	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.049	0.010	37.473	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.921	0.956	39.679	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	400	PHE	0	0.002	0.001	37.949	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	PHE	0	0.027	-0.007	35.025	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.832	-0.883	41.042	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	GLN	0	-0.043	-0.027	44.282	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.024	0.016	40.103	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.023	0.005	44.198	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.029	0.003	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.859	0.914	43.570	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	PHE	0	0.012	0.028	46.840	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	GLN	0	0.054	0.032	48.817	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	GLN	0	-0.088	-0.022	51.872	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.068	-0.048	51.287	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.878	-0.930	53.349	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	413	GLN	0	-0.066	-0.052	50.198	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.812	-0.895	50.746	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	415	VAL	0	-0.011	-0.027	44.811	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	ALA	0	-0.005	-0.001	46.862	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.839	0.909	48.703	0.010	0.010	0.000	0.000	0.000	0.000
418	A	418	LEU	0	0.004	0.006	44.507	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.066	-0.026	42.105	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ALA	0	0.005	-0.001	45.464	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.881	-0.915	47.404	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	422	PRO	0	-0.011	-0.026	46.352	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.028	-0.012	40.886	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ALA	0	-0.003	0.004	42.773	0.000	0.000	0.000	0.000	0.000	0.000

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