FMO DATABASE

FMODB ID: YZG52

Calculation Name: 3LO7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LO7

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKD1

Base Structure: X-ray

Registration Date: 2023-09-19

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6824578.054338
FMO2-HF: Nuclear repulsion	6670276.381125
FMO2-HF: Total energy	-154301.673213
FMO2-MP2: Total energy	-154755.266652

3D Structure Molmil

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:45:LEU)

Summations of interaction energy for fragment #1(A:45:LEU)

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.
-10.437	-1.913	6.331	-4.667	-10.187	0.001

Interaction energy analysis for fragmet #1(A:45:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.006

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	47	GLU	-1	-0.804	-0.879	2.782	-3.198	0.060	0.170	-1.433	-1.994	-0.002
4	A	48	TYR	0	-0.012	-0.009	2.615	0.508	1.710	0.150	-0.315	-1.036	0.000
5	A	49	SER	0	-0.091	-0.056	4.361	1.145	1.360	-0.001	-0.027	-0.187	0.000
6	A	50	ARG	1	0.991	1.001	6.134	1.877	1.877	0.000	0.000	0.000	0.000
7	A	51	GLN	0	-0.038	-0.013	9.132	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	52	ARG	1	0.779	0.873	9.848	0.602	0.602	0.000	0.000	0.000	0.000
9	A	53	GLY	0	0.034	0.027	11.961	0.077	0.077	0.000	0.000	0.000	0.000
10	A	54	GLN	0	-0.018	-0.024	15.553	0.018	0.018	0.000	0.000	0.000	0.000
11	A	55	ILE	0	0.020	0.024	17.266	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	56	THR	0	-0.006	-0.024	20.327	0.010	0.010	0.000	0.000	0.000	0.000
13	A	57	ALA	0	0.053	0.035	23.884	0.003	0.003	0.000	0.000	0.000	0.000
14	A	58	GLY	0	0.047	0.026	27.402	0.006	0.006	0.000	0.000	0.000	0.000
15	A	59	GLY	0	-0.016	-0.005	28.421	0.006	0.006	0.000	0.000	0.000	0.000
16	A	60	GLN	0	-0.030	-0.006	27.206	0.002	0.002	0.000	0.000	0.000	0.000
17	A	61	LEU	0	-0.009	-0.011	21.175	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	62	LEU	0	-0.009	-0.008	22.004	0.018	0.018	0.000	0.000	0.000	0.000
19	A	63	ALA	0	0.026	0.002	16.779	0.022	0.022	0.000	0.000	0.000	0.000
20	A	64	TYR	0	-0.002	0.005	16.558	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	65	SER	0	0.035	0.031	11.362	0.017	0.017	0.000	0.000	0.000	0.000
22	A	66	VAL	0	-0.003	0.009	13.588	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	67	ALA	0	-0.002	0.001	11.339	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	68	THR	0	-0.050	-0.049	10.050	0.129	0.129	0.000	0.000	0.000	0.000
25	A	69	ASP	-1	-0.895	-0.948	10.059	0.088	0.088	0.000	0.000	0.000	0.000
26	A	70	GLY	0	-0.006	0.011	8.334	0.124	0.124	0.000	0.000	0.000	0.000
27	A	71	ARG	1	0.955	0.962	2.371	-5.882	-5.281	2.444	-0.611	-2.434	0.005
28	A	72	PHE	0	-0.056	-0.021	2.308	-6.216	-3.159	3.569	-2.263	-4.364	-0.002
29	A	73	ARG	1	1.048	1.014	4.588	1.019	1.210	-0.001	-0.018	-0.172	0.000
30	A	74	PHE	0	0.001	0.023	6.778	0.336	0.336	0.000	0.000	0.000	0.000
31	A	75	LEU	0	-0.024	0.000	8.778	0.062	0.062	0.000	0.000	0.000	0.000
32	A	76	ARG	1	0.745	0.824	11.307	0.253	0.253	0.000	0.000	0.000	0.000
33	A	77	VAL	0	0.019	0.008	12.852	0.076	0.076	0.000	0.000	0.000	0.000
34	A	78	TYR	0	0.007	-0.042	14.742	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	79	PRO	0	-0.017	-0.003	19.443	0.024	0.024	0.000	0.000	0.000	0.000
36	A	80	ASN	0	-0.009	-0.009	22.729	0.017	0.017	0.000	0.000	0.000	0.000
37	A	81	PRO	0	0.017	0.012	21.490	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	82	GLU	-1	-0.885	-0.942	23.122	0.060	0.060	0.000	0.000	0.000	0.000
39	A	83	VAL	0	-0.001	0.029	25.704	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	84	TYR	0	0.036	0.006	23.987	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	85	ALA	0	0.047	0.056	21.967	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	86	PRO	0	-0.044	-0.021	22.346	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	87	VAL	0	-0.025	-0.009	23.437	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	88	THR	0	-0.011	-0.029	18.887	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	89	GLY	0	-0.030	0.000	18.451	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	90	PHE	0	0.011	-0.003	13.898	0.001	0.001	0.000	0.000	0.000	0.000
47	A	91	TYR	0	-0.026	-0.047	6.387	0.028	0.028	0.000	0.000	0.000	0.000
48	A	92	SER	0	-0.066	-0.041	10.695	0.059	0.059	0.000	0.000	0.000	0.000
49	A	93	LEU	0	-0.033	-0.015	4.907	0.043	0.043	0.000	0.000	0.000	0.000
50	A	94	ARG	1	0.847	0.934	7.814	-0.674	-0.674	0.000	0.000	0.000	0.000
51	A	95	TYR	0	0.040	0.007	10.542	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	96	SER	0	0.037	0.037	10.422	-0.131	-0.131	0.000	0.000	0.000	0.000
53	A	97	SER	0	0.063	0.021	11.460	0.015	0.015	0.000	0.000	0.000	0.000
54	A	98	THR	0	0.015	0.012	13.819	0.001	0.001	0.000	0.000	0.000	0.000
55	A	99	ALA	0	0.041	0.013	17.545	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	100	LEU	0	0.051	0.023	19.285	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	101	GLU	-1	-0.714	-0.781	14.114	-0.313	-0.313	0.000	0.000	0.000	0.000
58	A	102	ARG	1	0.833	0.918	14.057	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	103	ALA	0	-0.052	-0.031	16.049	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	104	GLU	-1	-0.856	-0.947	18.065	-0.242	-0.242	0.000	0.000	0.000	0.000
61	A	105	ASP	-1	-0.816	-0.874	11.559	-0.637	-0.637	0.000	0.000	0.000	0.000
62	A	106	PRO	0	0.017	0.006	13.645	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	107	ILE	0	0.007	0.009	15.319	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	108	LEU	0	-0.024	0.005	14.042	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	109	ASN	0	0.003	0.009	9.932	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	110	GLY	0	0.028	-0.002	11.629	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	111	SER	0	-0.105	-0.054	12.804	0.055	0.055	0.000	0.000	0.000	0.000
68	A	112	ASP	-1	-0.806	-0.881	14.731	-0.268	-0.268	0.000	0.000	0.000	0.000
69	A	113	ARG	1	0.997	0.980	18.121	0.318	0.318	0.000	0.000	0.000	0.000
70	A	114	ARG	1	0.824	0.890	20.949	0.274	0.274	0.000	0.000	0.000	0.000
71	A	115	LEU	0	-0.068	0.003	17.353	0.003	0.003	0.000	0.000	0.000	0.000
72	A	130	ARG	1	0.855	0.910	14.467	0.370	0.370	0.000	0.000	0.000	0.000
73	A	131	GLY	0	0.015	0.022	14.128	0.009	0.009	0.000	0.000	0.000	0.000
74	A	132	GLY	0	0.015	0.004	14.975	0.056	0.056	0.000	0.000	0.000	0.000
75	A	133	ASN	0	-0.005	-0.015	17.435	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	134	VAL	0	-0.006	-0.010	19.202	0.012	0.012	0.000	0.000	0.000	0.000
77	A	135	ASP	-1	-0.839	-0.889	21.747	-0.136	-0.136	0.000	0.000	0.000	0.000
78	A	136	THR	0	-0.036	-0.040	24.035	0.010	0.010	0.000	0.000	0.000	0.000
79	A	137	THR	0	-0.059	-0.052	26.595	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	138	ILE	0	-0.045	-0.008	27.458	0.008	0.008	0.000	0.000	0.000	0.000
81	A	139	ASN	0	0.031	0.010	30.187	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	140	PRO	0	0.030	0.004	29.578	0.007	0.007	0.000	0.000	0.000	0.000
83	A	141	ARG	1	0.896	0.927	31.649	0.045	0.045	0.000	0.000	0.000	0.000
84	A	142	ILE	0	-0.030	0.011	34.848	0.005	0.005	0.000	0.000	0.000	0.000
85	A	143	GLN	0	0.024	-0.005	28.574	0.001	0.001	0.000	0.000	0.000	0.000
86	A	144	GLN	0	-0.050	-0.031	31.326	0.002	0.002	0.000	0.000	0.000	0.000
87	A	145	ALA	0	0.040	0.027	33.388	0.006	0.006	0.000	0.000	0.000	0.000
88	A	146	GLY	0	0.008	-0.008	35.485	0.004	0.004	0.000	0.000	0.000	0.000
89	A	147	TRP	0	-0.029	-0.019	29.758	0.003	0.003	0.000	0.000	0.000	0.000
90	A	148	ASP	-1	-0.814	-0.911	33.731	0.006	0.006	0.000	0.000	0.000	0.000
91	A	149	ALA	0	-0.029	-0.013	36.327	0.004	0.004	0.000	0.000	0.000	0.000
92	A	150	MET	0	-0.033	-0.011	35.307	0.002	0.002	0.000	0.000	0.000	0.000
93	A	151	GLN	0	-0.015	-0.003	33.055	0.010	0.010	0.000	0.000	0.000	0.000
94	A	152	GLN	0	-0.002	-0.008	36.736	0.005	0.005	0.000	0.000	0.000	0.000
95	A	153	GLY	0	-0.036	-0.011	40.222	0.000	0.000	0.000	0.000	0.000	0.000
96	A	154	CYS	0	-0.105	-0.030	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	155	TYR	0	-0.046	-0.030	42.833	0.002	0.002	0.000	0.000	0.000	0.000
98	A	156	GLY	0	0.037	0.034	40.557	0.003	0.003	0.000	0.000	0.000	0.000
99	A	157	PRO	0	0.003	-0.004	35.503	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	159	LYS	1	0.816	0.910	33.993	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	160	GLY	0	0.033	0.007	34.493	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	161	ALA	0	-0.054	-0.030	33.740	0.001	0.001	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.035	0.013	34.013	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	163	VAL	0	-0.024	0.003	33.434	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	164	ALA	0	0.016	0.005	34.876	0.002	0.002	0.000	0.000	0.000	0.000
106	A	165	LEU	0	0.007	0.008	35.143	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	166	GLU	-1	-0.724	-0.821	37.279	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	167	PRO	0	-0.015	-0.008	39.183	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	168	SER	0	0.017	0.016	41.959	0.000	0.000	0.000	0.000	0.000	0.000
110	A	169	THR	0	-0.092	-0.088	37.650	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	170	GLY	0	0.028	0.019	36.948	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	171	LYS	1	0.838	0.911	33.616	0.070	0.070	0.000	0.000	0.000	0.000
113	A	172	ILE	0	0.007	-0.001	30.293	0.007	0.007	0.000	0.000	0.000	0.000
114	A	173	LEU	0	-0.004	0.009	31.660	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	174	ALA	0	0.010	0.000	31.766	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	175	LEU	0	-0.025	-0.013	27.041	0.001	0.001	0.000	0.000	0.000	0.000
117	A	176	VAL	0	0.032	0.024	29.111	0.001	0.001	0.000	0.000	0.000	0.000
118	A	177	SER	0	-0.004	0.002	28.522	0.000	0.000	0.000	0.000	0.000	0.000
119	A	178	SER	0	0.029	0.029	29.994	0.003	0.003	0.000	0.000	0.000	0.000
120	A	179	PRO	0	0.044	0.002	30.113	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	180	SER	0	-0.022	-0.031	26.123	0.000	0.000	0.000	0.000	0.000	0.000
122	A	181	TYR	0	0.016	-0.004	19.335	0.016	0.016	0.000	0.000	0.000	0.000
123	A	182	ASP	-1	-0.730	-0.869	20.963	0.087	0.087	0.000	0.000	0.000	0.000
124	A	183	PRO	0	-0.032	-0.023	17.715	0.033	0.033	0.000	0.000	0.000	0.000
125	A	184	ASN	0	-0.027	-0.043	16.406	0.006	0.006	0.000	0.000	0.000	0.000
126	A	185	LEU	0	-0.029	-0.003	16.353	0.050	0.050	0.000	0.000	0.000	0.000
127	A	186	LEU	0	-0.014	-0.013	14.711	0.073	0.073	0.000	0.000	0.000	0.000
128	A	187	ALA	0	0.034	0.043	11.966	0.084	0.084	0.000	0.000	0.000	0.000
129	A	188	SER	0	0.031	0.019	11.775	0.051	0.051	0.000	0.000	0.000	0.000
130	A	189	HIS	1	0.858	0.911	8.142	-0.287	-0.287	0.000	0.000	0.000	0.000
131	A	190	ASN	0	0.042	0.033	9.666	0.278	0.278	0.000	0.000	0.000	0.000
132	A	191	PRO	0	0.032	0.013	10.541	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	192	GLU	-1	-0.823	-0.905	12.623	0.368	0.368	0.000	0.000	0.000	0.000
134	A	193	VAL	0	-0.017	-0.005	15.747	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	194	GLN	0	0.002	-0.002	10.582	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	195	ALA	0	-0.007	-0.003	15.792	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	196	GLN	0	-0.009	-0.016	17.836	-0.068	-0.068	0.000	0.000	0.000	0.000
138	A	197	ALA	0	-0.027	-0.007	18.675	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	198	TRP	0	0.012	0.001	17.745	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	199	GLN	0	-0.060	-0.045	19.900	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	200	ARG	1	0.945	0.977	22.400	-0.248	-0.248	0.000	0.000	0.000	0.000
142	A	201	LEU	0	-0.049	-0.032	20.734	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	202	GLY	0	0.012	0.003	23.679	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	203	ASP	-1	-0.846	-0.898	25.087	0.172	0.172	0.000	0.000	0.000	0.000
145	A	204	ASN	0	-0.056	-0.016	27.728	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	205	PRO	0	0.052	0.012	29.641	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	206	ALA	0	-0.036	-0.010	31.800	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	207	SER	0	0.018	0.009	28.328	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	208	PRO	0	0.028	0.010	25.774	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	209	LEU	0	-0.028	-0.015	20.749	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	210	THR	0	-0.040	-0.002	24.287	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	211	ASN	0	0.006	0.001	25.503	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	212	ARG	1	0.918	0.935	27.548	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	213	ALA	0	0.014	0.011	30.492	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	214	ILE	0	-0.055	-0.034	26.470	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	215	SER	0	0.008	0.004	27.516	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	216	GLU	-1	-0.838	-0.891	29.888	0.041	0.041	0.000	0.000	0.000	0.000
158	A	217	THR	0	-0.031	-0.017	33.028	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	218	TYR	0	-0.039	-0.058	34.664	0.003	0.003	0.000	0.000	0.000	0.000
160	A	219	PRO	0	0.043	0.034	39.780	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	220	PRO	0	-0.008	0.023	43.405	0.001	0.001	0.000	0.000	0.000	0.000
162	A	221	GLY	0	0.042	0.025	44.547	0.000	0.000	0.000	0.000	0.000	0.000
163	A	222	SER	0	0.018	-0.012	48.023	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	223	THR	0	-0.038	-0.011	45.511	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	224	PHE	0	0.063	0.028	46.337	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	225	LYS	1	0.870	0.929	48.624	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	226	VAL	0	-0.002	0.018	48.643	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	227	ILE	0	0.007	0.010	46.575	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	228	THR	0	-0.015	-0.030	50.496	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	229	THR	0	-0.008	-0.019	53.758	0.000	0.000	0.000	0.000	0.000	0.000
171	A	230	ALA	0	0.002	0.009	52.064	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	231	ALA	0	-0.020	-0.008	53.540	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	232	ALA	0	0.040	0.023	55.115	0.000	0.000	0.000	0.000	0.000	0.000
174	A	233	LEU	0	-0.042	-0.031	56.659	0.000	0.000	0.000	0.000	0.000	0.000
175	A	234	ALA	0	-0.064	-0.034	55.797	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	235	ALA	0	-0.051	-0.016	57.947	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	236	GLY	0	-0.013	-0.001	60.589	0.001	0.001	0.000	0.000	0.000	0.000
178	A	237	ALA	0	0.007	0.021	61.445	0.001	0.001	0.000	0.000	0.000	0.000
179	A	238	THR	0	-0.013	-0.010	62.980	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	239	GLU	-1	-0.798	-0.905	61.247	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	240	THR	0	-0.005	-0.019	64.140	0.001	0.001	0.000	0.000	0.000	0.000
182	A	241	GLU	-1	-0.882	-0.914	65.235	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	242	GLN	0	-0.011	-0.007	66.273	0.001	0.001	0.000	0.000	0.000	0.000
184	A	243	LEU	0	-0.014	-0.008	61.796	0.000	0.000	0.000	0.000	0.000	0.000
185	A	244	THR	0	-0.012	-0.012	64.498	0.000	0.000	0.000	0.000	0.000	0.000
186	A	245	ALA	0	0.043	0.013	64.682	0.000	0.000	0.000	0.000	0.000	0.000
187	A	246	ALA	0	0.030	0.025	66.090	0.001	0.001	0.000	0.000	0.000	0.000
188	A	247	PRO	0	0.028	0.028	63.813	0.000	0.000	0.000	0.000	0.000	0.000
189	A	248	THR	0	0.027	0.001	62.393	0.001	0.001	0.000	0.000	0.000	0.000
190	A	249	ILE	0	-0.065	-0.031	61.235	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	250	PRO	0	0.025	0.016	62.568	0.000	0.000	0.000	0.000	0.000	0.000
192	A	258	LEU	0	-0.041	-0.029	55.207	0.000	0.000	0.000	0.000	0.000	0.000
193	A	259	GLU	-1	-0.896	-0.943	57.945	0.012	0.012	0.000	0.000	0.000	0.000
194	A	260	ASN	0	-0.019	0.000	57.712	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	261	TYR	0	-0.029	-0.033	51.733	0.001	0.001	0.000	0.000	0.000	0.000
196	A	262	GLY	0	0.009	0.000	56.542	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	263	GLY	0	0.047	0.033	58.387	0.000	0.000	0.000	0.000	0.000	0.000
198	A	264	ALA	0	-0.018	0.002	61.307	0.000	0.000	0.000	0.000	0.000	0.000
199	A	265	PRO	0	0.018	-0.003	62.939	0.000	0.000	0.000	0.000	0.000	0.000
200	A	266	CYS	0	-0.073	-0.016	57.477	0.000	0.000	0.000	0.000	0.000	0.000
201	A	267	GLY	0	0.031	-0.004	63.924	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	268	ASP	-1	-0.903	-0.926	67.030	0.004	0.004	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.942	-0.956	69.879	0.000	0.000	0.000	0.000	0.000	0.000
204	A	270	PRO	0	-0.016	-0.018	70.115	0.000	0.000	0.000	0.000	0.000	0.000
205	A	271	THR	0	-0.057	-0.046	68.497	0.000	0.000	0.000	0.000	0.000	0.000
206	A	272	VAL	0	0.042	0.033	64.085	0.000	0.000	0.000	0.000	0.000	0.000
207	A	273	SER	0	0.002	0.004	65.768	0.000	0.000	0.000	0.000	0.000	0.000
208	A	274	LEU	0	0.058	0.031	59.261	0.000	0.000	0.000	0.000	0.000	0.000
209	A	275	ARG	1	0.996	0.989	60.820	0.007	0.007	0.000	0.000	0.000	0.000
210	A	276	GLU	-1	-0.903	-0.945	60.633	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	277	ALA	0	0.058	0.013	60.697	0.001	0.001	0.000	0.000	0.000	0.000
212	A	278	PHE	0	-0.034	-0.012	52.512	0.001	0.001	0.000	0.000	0.000	0.000
213	A	279	VAL	0	-0.072	-0.026	56.193	0.000	0.000	0.000	0.000	0.000	0.000
214	A	280	LYS	1	0.831	0.913	57.473	0.000	0.000	0.000	0.000	0.000	0.000
215	A	281	SER	0	-0.022	-0.015	55.871	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	283	ASN	0	0.024	-0.005	54.919	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	284	THR	0	0.001	-0.002	57.598	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	285	ALA	0	0.049	0.030	60.732	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	286	PHE	0	0.020	-0.015	56.251	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	287	VAL	0	-0.022	0.014	57.471	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	288	GLN	0	0.015	0.007	58.860	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	289	LEU	0	0.023	0.017	58.290	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	290	GLY	0	0.038	0.019	57.242	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	291	ILE	0	-0.058	-0.041	57.930	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	292	ARG	1	0.790	0.889	60.433	0.004	0.004	0.000	0.000	0.000	0.000
226	A	293	THR	0	-0.029	-0.012	57.619	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	294	GLY	0	0.030	0.019	59.035	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	295	ALA	0	0.003	-0.022	54.767	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	296	ASP	-1	-0.904	-0.944	54.085	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	297	ALA	0	0.007	-0.007	54.043	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	298	LEU	0	0.019	0.020	51.578	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	299	ARG	1	0.910	0.950	49.796	0.004	0.004	0.000	0.000	0.000	0.000
233	A	300	SER	0	-0.030	-0.017	49.046	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	301	MET	0	-0.003	0.007	49.597	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	302	ALA	0	0.023	0.005	46.507	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	303	ARG	1	0.959	0.982	44.958	0.016	0.016	0.000	0.000	0.000	0.000
237	A	304	ALA	0	-0.031	0.004	44.817	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	305	PHE	0	-0.029	-0.037	44.721	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	306	GLY	0	-0.058	-0.029	41.056	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	307	LEU	0	-0.033	-0.011	40.374	0.000	0.000	0.000	0.000	0.000	0.000
241	A	308	ASP	-1	-0.839	-0.913	40.980	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	309	SER	0	-0.026	0.004	39.677	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	310	PRO	0	0.039	0.022	34.450	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	311	PRO	0	0.022	0.027	32.628	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	312	ARG	1	0.847	0.921	32.073	0.053	0.053	0.000	0.000	0.000	0.000
246	A	313	PRO	0	0.014	0.014	26.799	0.003	0.003	0.000	0.000	0.000	0.000
247	A	314	THR	0	0.016	0.020	27.729	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	315	PRO	0	0.017	-0.002	23.364	0.001	0.001	0.000	0.000	0.000	0.000
249	A	316	LEU	0	0.007	0.011	22.415	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	317	GLN	0	0.004	-0.007	24.790	0.010	0.010	0.000	0.000	0.000	0.000
251	A	318	VAL	0	-0.009	0.002	27.006	0.006	0.006	0.000	0.000	0.000	0.000
252	A	319	ALA	0	0.008	-0.002	30.414	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	320	GLU	-1	-0.912	-0.973	32.350	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	321	SER	0	0.012	0.011	35.670	0.005	0.005	0.000	0.000	0.000	0.000
255	A	322	THR	0	-0.031	-0.029	38.785	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	323	VAL	0	0.005	-0.015	41.939	0.002	0.002	0.000	0.000	0.000	0.000
257	A	324	GLY	0	0.026	0.023	44.901	0.002	0.002	0.000	0.000	0.000	0.000
258	A	325	PRO	0	-0.017	-0.015	46.309	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	326	ILE	0	-0.036	-0.011	49.044	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	327	PRO	0	-0.006	-0.011	51.730	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	328	ASP	-1	-0.808	-0.894	54.525	0.006	0.006	0.000	0.000	0.000	0.000
262	A	329	SER	0	0.043	0.006	56.913	0.000	0.000	0.000	0.000	0.000	0.000
263	A	330	ALA	0	0.049	0.032	58.089	0.000	0.000	0.000	0.000	0.000	0.000
264	A	331	ALA	0	0.005	-0.002	52.941	0.000	0.000	0.000	0.000	0.000	0.000
265	A	332	LEU	0	-0.002	0.025	53.529	0.000	0.000	0.000	0.000	0.000	0.000
266	A	333	GLY	0	0.018	0.012	55.122	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	334	MET	0	-0.031	-0.024	51.860	0.000	0.000	0.000	0.000	0.000	0.000
268	A	335	THR	0	0.009	-0.014	49.483	0.000	0.000	0.000	0.000	0.000	0.000
269	A	336	SER	0	-0.018	-0.016	50.845	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	337	ILE	0	-0.056	-0.015	52.599	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	338	GLY	0	0.009	0.004	48.402	0.001	0.001	0.000	0.000	0.000	0.000
272	A	339	GLN	0	-0.016	-0.019	47.355	0.001	0.001	0.000	0.000	0.000	0.000
273	A	340	LYS	1	0.804	0.869	48.464	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	341	ASP	-1	-0.788	-0.889	45.369	0.012	0.012	0.000	0.000	0.000	0.000
275	A	342	VAL	0	-0.033	0.015	44.268	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	343	ALA	0	-0.010	-0.005	39.942	0.003	0.003	0.000	0.000	0.000	0.000
277	A	344	LEU	0	0.043	-0.002	39.392	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	345	THR	0	0.009	0.025	33.595	0.003	0.003	0.000	0.000	0.000	0.000
279	A	346	PRO	0	0.003	-0.011	34.627	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	347	LEU	0	-0.002	0.006	32.176	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	348	ALA	0	0.048	0.034	35.673	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	349	ASN	0	-0.001	-0.023	38.367	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	350	ALA	0	-0.022	-0.010	37.857	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.832	-0.948	36.970	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	352	ILE	0	-0.036	0.020	40.280	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	353	ALA	0	0.019	0.004	43.137	0.000	0.000	0.000	0.000	0.000	0.000
287	A	354	ALA	0	0.004	-0.005	41.086	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	355	THR	0	-0.021	-0.012	43.125	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	356	ILE	0	-0.058	-0.023	45.045	0.000	0.000	0.000	0.000	0.000	0.000
290	A	357	ALA	0	-0.001	0.007	45.395	0.000	0.000	0.000	0.000	0.000	0.000
291	A	358	ASN	0	-0.042	-0.021	44.578	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	359	GLY	0	0.040	0.022	46.915	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	360	GLY	0	0.007	-0.003	48.763	0.000	0.000	0.000	0.000	0.000	0.000
294	A	361	ILE	0	-0.068	-0.033	44.312	0.000	0.000	0.000	0.000	0.000	0.000
295	A	362	THR	0	0.052	0.013	40.326	0.000	0.000	0.000	0.000	0.000	0.000
296	A	363	MET	0	-0.018	0.002	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	364	ARG	1	0.858	0.914	30.238	0.090	0.090	0.000	0.000	0.000	0.000
298	A	365	PRO	0	0.021	0.013	33.283	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	366	TYR	0	-0.078	-0.038	30.377	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	367	LEU	0	0.045	0.014	25.253	0.004	0.004	0.000	0.000	0.000	0.000
301	A	368	VAL	0	0.024	0.016	23.744	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	369	GLY	0	0.009	0.016	26.813	0.004	0.004	0.000	0.000	0.000	0.000
303	A	370	SER	0	-0.055	-0.033	27.262	0.000	0.000	0.000	0.000	0.000	0.000
304	A	371	LEU	0	-0.006	0.006	21.750	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	372	LYS	1	0.863	0.934	22.874	0.187	0.187	0.000	0.000	0.000	0.000
306	A	373	GLY	0	0.104	0.047	21.341	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	374	PRO	0	-0.017	-0.013	18.503	0.018	0.018	0.000	0.000	0.000	0.000
308	A	375	ASP	-1	-0.898	-0.957	20.433	-0.267	-0.267	0.000	0.000	0.000	0.000
309	A	376	LEU	0	-0.078	-0.044	23.115	0.029	0.029	0.000	0.000	0.000	0.000
310	A	377	ALA	0	0.028	0.038	25.268	0.025	0.025	0.000	0.000	0.000	0.000
311	A	378	ASN	0	-0.044	-0.045	25.807	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	379	ILE	0	0.010	0.014	22.196	0.002	0.002	0.000	0.000	0.000	0.000
313	A	380	SER	0	-0.015	-0.019	26.213	0.009	0.009	0.000	0.000	0.000	0.000
314	A	381	THR	0	-0.024	-0.005	27.874	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	382	THR	0	-0.054	-0.028	29.039	0.000	0.000	0.000	0.000	0.000	0.000
316	A	383	VAL	0	0.012	0.017	31.331	0.006	0.006	0.000	0.000	0.000	0.000
317	A	384	GLY	0	0.008	0.009	34.837	0.002	0.002	0.000	0.000	0.000	0.000
318	A	385	TYR	0	-0.007	-0.014	34.550	0.000	0.000	0.000	0.000	0.000	0.000
319	A	386	GLN	0	0.047	0.000	39.091	0.003	0.003	0.000	0.000	0.000	0.000
320	A	387	GLN	0	-0.039	-0.001	36.282	0.003	0.003	0.000	0.000	0.000	0.000
321	A	388	ARG	1	0.910	0.963	39.392	0.038	0.038	0.000	0.000	0.000	0.000
322	A	389	ARG	1	0.838	0.903	44.460	0.033	0.033	0.000	0.000	0.000	0.000
323	A	390	ALA	0	0.007	0.025	46.355	0.001	0.001	0.000	0.000	0.000	0.000
324	A	391	VAL	0	0.015	0.009	48.227	0.002	0.002	0.000	0.000	0.000	0.000
325	A	392	SER	0	0.031	0.019	51.662	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	393	PRO	0	0.052	0.013	53.593	0.001	0.001	0.000	0.000	0.000	0.000
327	A	394	GLN	0	0.046	0.013	54.582	0.000	0.000	0.000	0.000	0.000	0.000
328	A	395	VAL	0	0.036	0.027	54.025	0.001	0.001	0.000	0.000	0.000	0.000
329	A	396	ALA	0	0.010	0.011	51.519	0.001	0.001	0.000	0.000	0.000	0.000
330	A	397	ALA	0	0.015	0.019	53.167	0.001	0.001	0.000	0.000	0.000	0.000
331	A	398	LYS	1	0.921	0.947	55.837	0.015	0.015	0.000	0.000	0.000	0.000
332	A	399	LEU	0	-0.017	-0.018	51.585	0.001	0.001	0.000	0.000	0.000	0.000
333	A	400	THR	0	0.001	-0.011	52.589	0.001	0.001	0.000	0.000	0.000	0.000
334	A	401	GLU	-1	-0.953	-0.970	53.779	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	402	LEU	0	-0.027	-0.009	55.873	0.001	0.001	0.000	0.000	0.000	0.000
336	A	403	MET	0	-0.013	-0.006	48.014	0.001	0.001	0.000	0.000	0.000	0.000
337	A	404	VAL	0	-0.001	0.007	53.522	0.001	0.001	0.000	0.000	0.000	0.000
338	A	405	GLY	0	-0.056	-0.023	55.144	0.001	0.001	0.000	0.000	0.000	0.000
339	A	406	ALA	0	0.002	-0.019	53.871	0.001	0.001	0.000	0.000	0.000	0.000
340	A	407	GLU	-1	-0.781	-0.818	50.784	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	408	LYS	1	0.874	0.931	53.785	0.012	0.012	0.000	0.000	0.000	0.000
342	A	409	VAL	0	-0.013	0.004	57.241	0.001	0.001	0.000	0.000	0.000	0.000
343	A	410	ALA	0	-0.010	0.019	53.340	0.001	0.001	0.000	0.000	0.000	0.000
344	A	411	GLN	0	0.049	0.022	53.990	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	412	GLN	0	-0.002	-0.019	53.460	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	413	LYS	1	0.958	0.994	47.295	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	414	GLY	0	0.030	0.007	48.328	0.000	0.000	0.000	0.000	0.000	0.000
348	A	415	ALA	0	-0.001	0.014	48.830	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	416	ILE	0	0.042	0.027	46.605	0.000	0.000	0.000	0.000	0.000	0.000
350	A	417	PRO	0	0.011	-0.003	50.950	0.000	0.000	0.000	0.000	0.000	0.000
351	A	418	GLY	0	-0.004	0.000	53.307	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	419	VAL	0	-0.018	-0.002	48.935	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	420	GLN	0	-0.007	0.002	52.415	0.001	0.001	0.000	0.000	0.000	0.000
354	A	421	ILE	0	0.028	0.010	47.966	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	422	ALA	0	0.015	0.010	49.902	0.001	0.001	0.000	0.000	0.000	0.000
356	A	423	SER	0	-0.049	-0.064	48.523	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	424	LYS	1	0.932	0.955	48.547	0.003	0.003	0.000	0.000	0.000	0.000
358	A	425	THR	0	-0.003	0.010	47.964	0.000	0.000	0.000	0.000	0.000	0.000
359	A	426	GLY	0	-0.036	-0.037	48.094	0.000	0.000	0.000	0.000	0.000	0.000
360	A	427	THR	0	-0.002	0.018	47.567	0.000	0.000	0.000	0.000	0.000	0.000
361	A	428	ALA	0	0.019	0.015	44.860	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	429	GLU	-1	-0.835	-0.889	45.984	0.018	0.018	0.000	0.000	0.000	0.000
363	A	430	HIS	0	-0.038	-0.021	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	431	GLY	0	0.071	0.036	43.390	0.001	0.001	0.000	0.000	0.000	0.000
365	A	432	THR	0	0.007	-0.013	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	433	ASP	-1	-0.876	-0.946	46.473	0.028	0.028	0.000	0.000	0.000	0.000
367	A	434	PRO	0	-0.013	0.009	48.336	0.001	0.001	0.000	0.000	0.000	0.000
368	A	435	ARG	1	0.878	0.923	49.279	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	436	HIS	1	0.830	0.910	51.071	-0.027	-0.027	0.000	0.000	0.000	0.000
370	A	437	THR	0	0.001	0.020	44.535	0.002	0.002	0.000	0.000	0.000	0.000
371	A	438	PRO	0	0.010	0.004	45.620	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	439	PRO	0	0.021	0.011	45.489	0.001	0.001	0.000	0.000	0.000	0.000
373	A	440	HIS	0	0.061	0.041	40.642	0.001	0.001	0.000	0.000	0.000	0.000
374	A	441	ALA	0	-0.009	0.003	43.531	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	442	TRP	0	-0.013	-0.006	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	443	TYR	0	-0.037	-0.046	43.397	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	444	ILE	0	-0.011	0.011	42.584	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	445	ALA	0	0.012	-0.007	44.091	0.001	0.001	0.000	0.000	0.000	0.000
379	A	446	PHE	0	0.000	-0.001	44.286	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	447	ALA	0	0.031	0.029	45.816	0.002	0.002	0.000	0.000	0.000	0.000
381	A	448	PRO	0	0.056	0.017	46.148	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	449	ALA	0	-0.031	-0.019	49.743	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	450	GLN	0	-0.003	-0.018	51.526	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	451	ALA	0	-0.016	0.000	50.563	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	452	PRO	0	-0.001	0.021	46.495	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	453	LYS	1	0.840	0.906	43.529	0.039	0.039	0.000	0.000	0.000	0.000
387	A	454	VAL	0	0.011	0.013	39.863	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	455	ALA	0	0.008	0.005	40.881	0.003	0.003	0.000	0.000	0.000	0.000
389	A	456	VAL	0	-0.033	-0.019	39.639	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	457	ALA	0	0.000	0.004	38.811	0.001	0.001	0.000	0.000	0.000	0.000
391	A	458	VAL	0	-0.018	-0.001	38.466	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	459	LEU	0	-0.024	0.002	37.033	0.000	0.000	0.000	0.000	0.000	0.000
393	A	460	VAL	0	0.022	0.000	38.396	0.002	0.002	0.000	0.000	0.000	0.000
394	A	461	GLU	-1	-0.754	-0.889	35.704	0.038	0.038	0.000	0.000	0.000	0.000
395	A	462	ASN	0	-0.095	-0.060	40.056	0.002	0.002	0.000	0.000	0.000	0.000
396	A	463	GLY	0	0.033	0.020	43.295	0.001	0.001	0.000	0.000	0.000	0.000
397	A	464	ALA	0	-0.064	-0.017	44.494	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	465	ASP	-1	-0.759	-0.843	47.954	0.014	0.014	0.000	0.000	0.000	0.000
399	A	466	ARG	1	0.938	0.955	50.900	-0.025	-0.025	0.000	0.000	0.000	0.000
400	A	467	LEU	0	-0.013	-0.003	54.318	0.000	0.000	0.000	0.000	0.000	0.000
401	A	468	SER	0	-0.094	-0.072	52.458	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	469	ALA	0	0.029	0.011	55.366	0.000	0.000	0.000	0.000	0.000	0.000
403	A	470	THR	0	0.003	-0.018	52.218	0.000	0.000	0.000	0.000	0.000	0.000
404	A	471	GLY	0	0.032	0.030	52.067	0.000	0.000	0.000	0.000	0.000	0.000
405	A	472	GLY	0	0.055	0.018	48.210	0.002	0.002	0.000	0.000	0.000	0.000
406	A	473	ALA	0	-0.047	-0.029	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	474	LEU	0	0.027	0.015	44.717	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	475	ALA	0	0.048	0.018	43.507	0.000	0.000	0.000	0.000	0.000	0.000
409	A	476	ALA	0	0.011	0.006	44.041	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	477	PRO	0	-0.061	-0.039	45.833	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	478	ILE	0	0.031	0.027	39.658	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	479	GLY	0	0.030	0.008	41.617	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	480	ARG	1	0.755	0.849	42.951	0.001	0.001	0.000	0.000	0.000	0.000
414	A	481	ALA	0	0.047	0.038	41.844	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	482	VAL	0	-0.002	0.001	37.935	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	483	ILE	0	-0.002	-0.015	40.363	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	484	GLU	-1	-0.922	-0.971	43.066	-0.017	-0.017	0.000	0.000	0.000	0.000
418	A	485	ALA	0	0.009	0.010	38.927	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	486	ALA	0	-0.046	-0.029	39.689	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	487	LEU	0	-0.050	-0.021	40.631	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	488	GLN	0	-0.051	0.006	41.906	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:LEU)