FMO DATABASE

FMODB ID: YZ932

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	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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7877057.576521
FMO2-HF: Nuclear repulsion	7708030.656782
FMO2-HF: Total energy	-169026.91974
FMO2-MP2: Total energy	-169526.360367

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.
-23.166	-12.289	26.427	-11.444	-25.86	-0.059

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 : 0.027 / q_NPA : 0.039

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	0.015	-0.008	2.683	-2.773	0.780	0.591	-1.995	-2.149	-0.008
4	A	4	ALA	0	0.054	0.023	5.356	0.648	0.818	-0.001	-0.007	-0.162	0.000
5	A	5	GLN	0	-0.012	-0.016	2.070	-3.580	-2.803	6.207	-2.560	-4.424	-0.022
6	A	6	LYS	1	0.885	0.954	2.108	-1.658	-2.744	9.096	-2.419	-5.590	0.010
7	A	7	PRO	0	0.098	0.058	4.273	-0.709	-0.874	0.003	0.323	-0.162	0.000
8	A	8	PHE	0	0.018	0.003	6.129	-0.341	-0.341	0.000	0.000	0.000	0.000
9	A	9	TRP	0	0.000	0.005	2.730	-5.237	-3.261	3.019	-1.073	-3.922	-0.013
10	A	10	GLN	0	-0.008	-0.017	4.656	-0.276	-0.171	-0.001	-0.026	-0.078	0.000
11	A	11	ARG	1	0.812	0.866	7.457	-0.581	-0.581	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.023	0.014	7.076	-0.213	-0.213	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.019	-0.025	6.157	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.036	-0.005	9.029	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.084	-0.055	11.753	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.016	-0.005	11.414	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.076	-0.040	12.709	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.027	0.011	14.959	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.005	0.014	13.797	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.001	-0.001	13.093	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.781	-0.863	10.453	0.247	0.247	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.045	-0.021	11.662	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.020	-0.005	13.327	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.013	-0.012	15.528	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.002	-0.025	18.642	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.016	-0.018	21.830	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.005	-0.002	25.186	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.825	0.891	28.091	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.039	-0.016	30.796	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.015	-0.030	33.983	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.043	-0.003	37.815	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.036	-0.006	39.255	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.006	-0.010	33.144	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.818	-0.894	37.023	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.023	-0.025	33.585	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.024	-0.018	33.098	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	-0.014	32.906	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.011	0.019	28.957	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.013	0.009	28.512	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.910	0.965	27.970	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.045	0.015	27.621	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.017	0.025	22.681	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.022	0.005	23.343	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.068	-0.028	22.989	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.009	-0.015	20.832	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.001	-0.009	18.519	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.063	-0.051	18.000	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.763	-0.831	18.671	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.042	-0.006	13.491	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.756	-0.874	11.126	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.068	-0.018	6.019	0.049	0.049	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.023	-0.002	9.921	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.836	0.912	12.333	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.020	-0.004	7.135	0.079	0.079	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.830	0.904	8.135	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.034	0.006	2.404	-1.407	-0.523	2.737	-0.726	-2.895	-0.006
57	A	57	SER	0	0.029	0.008	5.443	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.022	-0.001	6.256	-0.399	-0.399	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.034	-0.012	7.231	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.007	-0.003	2.943	0.020	0.359	0.196	-0.172	-0.363	0.000
61	A	61	GLU	-1	-0.953	-0.956	2.399	-2.287	-1.095	2.417	-1.311	-2.298	-0.021
62	A	62	LEU	0	-0.026	-0.011	2.464	-4.167	-1.687	1.328	-1.260	-2.548	0.002
63	A	63	TYR	0	-0.091	-0.076	4.196	0.059	0.238	0.000	-0.040	-0.140	0.000
64	A	64	TRP	0	-0.001	-0.012	6.783	-0.185	-0.185	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.058	0.047	10.922	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.026	-0.018	14.109	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.039	-0.018	16.977	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.013	0.005	16.832	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.014	-0.009	15.454	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.020	-0.009	18.083	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.014	0.000	20.764	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.874	-0.919	23.550	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.004	-0.022	25.673	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.013	-0.014	28.306	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.826	-0.885	32.075	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.007	-0.004	32.423	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.071	-0.045	36.596	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.046	-0.019	39.437	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.021	-0.018	37.082	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	-0.010	40.574	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.811	-0.869	38.012	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.022	0.020	36.623	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.820	-0.909	34.111	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.021	-0.014	33.049	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.026	-0.006	32.615	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.067	0.042	30.275	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	TRP	0	0.006	-0.025	26.862	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.785	0.858	28.054	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.037	-0.020	26.544	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.001	0.012	23.818	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.854	-0.912	23.147	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.030	-0.013	23.419	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.787	-0.855	18.677	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.004	-0.011	18.844	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.065	-0.055	19.114	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.786	0.911	13.357	0.117	0.117	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.052	0.003	16.366	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.059	-0.028	12.849	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.000	-0.001	11.163	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.014	0.002	4.839	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.044	-0.015	7.024	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.806	-0.885	8.805	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.014	0.024	10.069	0.111	0.111	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.025	-0.032	10.689	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.060	0.042	7.320	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.063	-0.020	10.650	0.020	0.020	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.072	-0.043	13.980	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.017	-0.001	17.589	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.030	0.041	20.906	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.010	-0.005	24.457	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.022	-0.009	25.951	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.868	0.941	31.007	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.012	-0.012	33.286	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.015	-0.002	36.767	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.012	-0.011	38.970	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.040	-0.047	40.113	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.767	-0.811	37.012	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.060	0.026	32.704	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.008	0.006	28.584	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.002	0.014	24.756	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.017	-0.032	19.521	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.057	-0.030	18.323	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.821	0.922	13.011	0.177	0.177	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.014	-0.006	12.114	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.099	0.046	7.843	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.036	0.007	9.738	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.013	0.004	2.290	-0.662	-0.248	0.836	-0.177	-1.073	-0.001
128	A	128	VAL	0	-0.034	-0.026	5.768	-0.337	-0.337	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.027	-0.013	8.288	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.714	-0.831	11.612	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.064	0.021	13.844	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.005	0.003	17.046	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.011	-0.009	15.134	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.005	0.009	16.205	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.003	0.007	18.131	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.013	-0.005	17.313	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.018	0.001	18.480	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.835	-0.911	20.381	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.007	-0.006	23.604	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.710	0.843	21.910	0.082	0.082	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.030	0.016	24.205	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.046	-0.037	25.809	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.024	0.005	25.689	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.016	-0.006	24.272	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.011	0.013	28.899	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.035	0.020	31.500	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.043	-0.029	31.166	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.037	-0.019	30.435	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.011	0.002	34.326	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.063	-0.038	36.674	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.012	-0.002	37.694	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.081	-0.042	35.616	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.018	-0.024	31.755	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.020	0.024	28.386	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.005	-0.002	27.826	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.032	-0.024	25.051	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.003	0.009	21.362	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.023	-0.021	17.203	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.849	0.924	16.649	0.139	0.139	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.049	0.033	13.920	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.059	0.000	4.529	-0.055	0.004	-0.001	-0.001	-0.056	0.000
162	A	162	GLN	0	-0.036	-0.029	9.586	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.016	-0.013	10.608	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.071	-0.058	8.661	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.016	-0.008	5.096	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.839	-0.899	8.611	-0.280	-0.280	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.728	-0.811	11.833	-0.273	-0.273	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.791	-0.862	8.963	-0.505	-0.505	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.001	0.001	9.413	0.019	0.019	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.002	0.009	10.972	0.080	0.080	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.055	-0.060	13.585	0.057	0.057	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.001	0.001	9.565	0.060	0.060	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.054	-0.027	13.548	0.050	0.050	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.073	-0.034	15.980	0.054	0.054	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.031	-0.015	18.992	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.809	0.900	19.689	0.136	0.136	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.059	0.041	13.932	0.025	0.025	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.048	0.010	17.646	0.023	0.023	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.066	-0.034	21.435	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.777	-0.873	19.177	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.793	0.909	17.178	0.036	0.036	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.034	-0.019	20.473	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.047	-0.021	22.618	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.023	-0.010	19.246	0.015	0.015	0.000	0.000	0.000	0.000
185	A	185	GLN	0	0.061	0.048	22.441	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.007	0.006	23.842	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.034	-0.024	24.281	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.002	0.001	21.300	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.856	0.938	25.768	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.966	-0.990	28.759	0.017	0.017	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.047	-0.029	28.668	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.008	-0.008	30.282	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.866	-0.924	27.406	0.063	0.063	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.050	-0.011	21.299	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.001	-0.006	24.610	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.015	0.018	20.952	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.027	0.012	17.923	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.002	0.008	20.610	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.033	0.006	21.360	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.073	-0.041	22.442	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.042	-0.032	19.175	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.750	-0.858	19.370	0.133	0.133	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.031	0.011	15.854	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.070	-0.040	18.270	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.069	-0.033	19.582	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.057	-0.013	20.798	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.012	-0.013	22.806	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.008	-0.004	24.225	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.031	-0.012	26.221	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.017	-0.038	28.552	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.002	0.001	30.549	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.026	-0.030	32.563	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.081	-0.059	34.450	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.024	-0.036	36.205	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.018	-0.001	35.639	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.029	0.013	39.361	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.089	0.028	42.270	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.018	-0.011	43.300	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.020	-0.006	39.445	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.027	0.024	38.436	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.037	0.013	40.005	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.014	0.005	42.342	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.015	0.013	34.882	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.006	0.003	36.897	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.906	0.957	39.177	0.015	0.015	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.019	0.012	39.708	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.017	0.018	35.686	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.039	-0.028	37.527	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.011	0.005	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.017	-0.034	37.385	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.076	-0.023	37.367	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.000	0.013	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.036	0.018	31.576	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.065	0.004	30.601	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.035	0.015	27.649	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.710	-0.834	27.511	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.015	-0.008	29.866	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.002	0.005	30.912	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.014	0.016	26.866	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.006	0.003	29.840	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.015	-0.017	32.870	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	CYS	0	-0.046	0.002	30.732	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.029	0.010	31.163	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.033	-0.009	32.737	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.029	-0.037	34.185	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.052	0.012	30.457	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.772	-0.851	34.920	0.017	0.017	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.120	-0.062	37.456	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.042	-0.022	36.509	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.814	-0.901	30.994	0.043	0.043	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.011	0.024	34.094	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.924	-0.974	34.740	0.032	0.032	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.004	0.022	29.793	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.003	0.004	29.970	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	TRP	0	-0.027	-0.020	25.661	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.006	-0.011	26.182	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	TRP	0	-0.003	0.007	18.373	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.012	-0.001	21.575	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.022	0.028	18.268	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.007	0.007	16.979	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	261	MET	0	0.006	-0.015	16.624	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.013	-0.007	12.760	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.821	0.889	13.636	0.175	0.175	0.000	0.000	0.000	0.000
264	A	264	TRP	0	-0.049	-0.027	18.153	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.002	-0.003	20.389	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.023	-0.027	15.717	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.005	-0.011	14.578	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.058	0.029	13.878	0.012	0.012	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.033	-0.002	15.312	0.016	0.016	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.075	-0.039	17.759	0.023	0.023	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.047	0.024	11.942	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.011	0.005	13.952	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.032	0.008	10.659	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.074	-0.008	6.553	0.045	0.045	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.026	-0.023	9.171	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.011	-0.008	11.499	0.015	0.015	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.028	-0.018	12.241	0.060	0.060	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.020	0.014	14.266	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.024	-0.008	16.641	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.000	0.029	19.497	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.015	-0.033	22.621	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.007	26.031	0.004	0.004	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.766	0.859	28.931	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.026	-0.007	31.728	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.033	0.021	34.854	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.006	-0.016	38.202	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.054	-0.024	40.664	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.042	-0.024	43.154	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.006	0.011	40.476	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.009	0.013	43.881	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.062	0.016	40.682	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.021	-0.003	40.849	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.058	-0.030	40.503	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	TYR	0	0.009	-0.008	35.247	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.002	0.011	36.370	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.848	0.927	35.565	0.018	0.018	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.013	0.007	35.299	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.037	0.015	32.514	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.015	0.008	31.154	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLN	0	-0.078	-0.047	30.730	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.031	0.022	29.743	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.022	0.016	26.242	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.808	0.894	25.805	0.038	0.038	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.005	-0.004	26.085	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	305	LEU	0	0.028	0.033	22.684	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.029	-0.037	21.549	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.061	-0.021	21.486	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	308	HIS	1	0.838	0.927	21.041	0.042	0.042	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.074	0.038	18.629	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.757	0.853	12.666	0.386	0.386	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.085	-0.062	13.760	-0.059	-0.059	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.798	0.880	8.559	0.098	0.098	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.068	0.034	12.342	0.022	0.022	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.735	-0.865	8.800	0.272	0.272	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.050	-0.022	11.804	-0.040	-0.040	0.000	0.000	0.000	0.000
316	A	316	ILE	0	-0.006	-0.004	13.293	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.836	-0.916	13.666	0.358	0.358	0.000	0.000	0.000	0.000
318	A	318	GLN	0	-0.020	-0.013	11.823	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.753	-0.850	16.008	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.063	-0.030	18.716	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.036	-0.009	19.724	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.033	-0.001	17.389	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.032	-0.023	17.329	0.030	0.030	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.002	-0.008	12.412	0.028	0.028	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.964	-0.981	13.240	0.453	0.453	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.049	-0.023	15.733	-0.053	-0.053	0.000	0.000	0.000	0.000
327	A	327	SER	0	0.031	0.017	14.493	0.065	0.065	0.000	0.000	0.000	0.000
328	A	328	TYR	0	-0.002	-0.022	16.503	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	329	PHE	0	-0.022	-0.012	18.541	0.013	0.013	0.000	0.000	0.000	0.000
330	A	330	MET	0	-0.014	-0.002	14.601	-0.029	-0.029	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.020	0.019	20.535	-0.014	-0.014	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.023	0.020	24.167	0.002	0.002	0.000	0.000	0.000	0.000
333	A	333	PHE	0	-0.025	-0.017	18.843	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.031	-0.008	24.266	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	ASN	0	-0.002	0.002	21.517	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.031	-0.021	24.303	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.021	-0.010	22.406	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.015	-0.013	25.329	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.053	-0.029	22.478	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.841	-0.907	27.072	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.022	0.009	27.817	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.027	0.005	26.451	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	HIS	0	0.000	0.011	28.847	0.004	0.004	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.059	0.019	28.369	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.056	0.030	34.212	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.923	-0.955	37.888	-0.025	-0.025	0.000	0.000	0.000	0.000
347	A	347	CYS	0	-0.115	-0.040	36.086	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.034	-0.013	36.973	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.026	-0.046	30.171	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.869	-0.900	32.154	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.018	-0.006	25.090	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.884	0.957	26.887	0.028	0.028	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.020	0.012	21.388	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.057	-0.036	21.871	0.005	0.005	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.012	0.007	17.738	0.004	0.004	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.018	-0.016	17.101	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.026	0.028	15.026	0.012	0.012	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.027	0.032	15.845	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.028	-0.006	17.921	0.006	0.006	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.859	-0.929	17.088	0.217	0.217	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.006	-0.005	21.631	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	362	ILE	0	-0.049	-0.027	24.737	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.000	-0.011	22.722	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.024	0.009	26.114	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	365	THR	0	0.042	0.013	25.434	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	366	PHE	0	0.025	0.013	27.463	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.874	0.916	28.127	0.006	0.006	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.048	0.042	29.690	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.014	-0.025	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	PRO	0	-0.015	0.006	33.981	0.002	0.002	0.000	0.000	0.000	0.000
371	A	371	GLN	0	-0.035	-0.038	34.621	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	HIS	0	-0.048	-0.022	34.952	0.002	0.002	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.848	-0.909	36.700	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.045	-0.021	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	CYS	0	-0.030	-0.007	32.803	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.019	-0.011	31.362	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.762	-0.842	29.016	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.010	-0.003	29.416	0.003	0.003	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.017	0.018	25.672	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.002	0.002	26.809	0.004	0.004	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.690	-0.794	23.441	0.076	0.076	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.055	-0.033	25.894	0.003	0.003	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.025	0.003	24.712	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	SER	0	-0.049	-0.053	23.718	0.009	0.009	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.041	-0.049	25.775	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	PRO	0	-0.007	0.014	28.697	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	387	GLN	0	0.068	0.021	32.560	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	388	SER	0	-0.013	-0.016	34.004	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	HIS	0	0.054	0.034	33.616	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	390	TRP	0	0.019	0.005	31.087	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	GLN	0	-0.009	-0.007	33.633	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	392	SER	0	0.027	0.000	37.042	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	HIS	0	-0.047	-0.008	33.304	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	394	CYS	0	-0.065	-0.028	34.911	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.914	-0.939	36.991	0.012	0.012	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.845	0.905	37.588	-0.021	-0.021	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.023	0.025	31.879	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.040	0.007	37.230	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.904	0.948	39.568	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	400	PHE	0	0.034	0.018	37.836	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	PHE	0	0.044	0.012	34.974	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.843	-0.880	41.004	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	GLN	0	-0.028	-0.022	44.395	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.018	0.006	40.166	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	LEU	0	0.008	-0.003	44.185	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.001	-0.005	46.013	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.808	0.884	43.871	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	PHE	0	0.013	0.011	46.833	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	GLN	0	-0.034	-0.009	48.913	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	GLN	0	-0.057	-0.017	51.917	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	VAL	0	-0.013	-0.005	51.146	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.863	-0.918	53.252	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	413	GLN	0	-0.040	-0.026	50.364	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.840	-0.907	50.408	-0.009	-0.009	0.000	0.000	0.000	0.000
415	A	415	VAL	0	0.016	-0.016	44.925	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	ALA	0	-0.021	-0.001	46.930	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.816	0.877	48.801	0.006	0.006	0.000	0.000	0.000	0.000
418	A	418	LEU	0	0.014	0.010	44.989	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	LEU	0	-0.053	-0.024	42.290	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	ALA	0	-0.007	0.005	45.720	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.833	-0.891	47.361	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	PRO	0	-0.027	-0.021	46.456	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.006	0.016	40.969	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ALA	0	0.014	0.010	42.990	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)