FMO DATABASE

FMODB ID: 52V7Z

Calculation Name: 3LO7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6821297.240986
FMO2-HF: Nuclear repulsion	6666996.841599
FMO2-HF: Total energy	-154300.399387
FMO2-MP2: Total energy	-154754.03782

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: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.
-6.56	0.761	7.302	-5.074	-9.549	0.003

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 : 0.006 / q_NPA : -0.029

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	-0.844	-0.915	2.739	-3.025	-0.237	0.176	-1.165	-1.799	-0.003
4	A	48	TYR	0	-0.015	-0.010	2.887	-0.624	0.396	0.070	-0.234	-0.856	0.000
5	A	49	SER	0	-0.087	-0.056	4.200	0.518	0.722	-0.001	-0.024	-0.179	0.000
6	A	50	ARG	1	1.007	0.999	6.084	0.856	0.856	0.000	0.000	0.000	0.000
7	A	51	GLN	0	-0.057	-0.018	9.164	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	52	ARG	1	0.811	0.909	10.063	0.295	0.295	0.000	0.000	0.000	0.000
9	A	53	GLY	0	0.034	0.024	11.989	0.008	0.008	0.000	0.000	0.000	0.000
10	A	54	GLN	0	-0.039	-0.043	15.572	0.003	0.003	0.000	0.000	0.000	0.000
11	A	55	ILE	0	0.027	0.026	17.369	0.015	0.015	0.000	0.000	0.000	0.000
12	A	56	THR	0	-0.015	-0.024	20.339	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	57	ALA	0	0.054	0.033	23.896	0.008	0.008	0.000	0.000	0.000	0.000
14	A	58	GLY	0	0.047	0.030	27.411	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	59	GLY	0	-0.026	-0.010	28.435	0.002	0.002	0.000	0.000	0.000	0.000
16	A	60	GLN	0	-0.025	-0.005	27.209	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	61	LEU	0	-0.024	-0.015	21.078	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	62	LEU	0	-0.004	-0.006	21.888	0.005	0.005	0.000	0.000	0.000	0.000
19	A	63	ALA	0	0.027	0.001	16.767	0.002	0.002	0.000	0.000	0.000	0.000
20	A	64	TYR	0	-0.006	0.005	16.562	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	65	SER	0	0.025	0.016	11.285	0.002	0.002	0.000	0.000	0.000	0.000
22	A	66	VAL	0	-0.005	0.004	13.596	0.016	0.016	0.000	0.000	0.000	0.000
23	A	67	ALA	0	-0.007	-0.003	11.535	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	68	THR	0	-0.043	-0.032	9.835	0.097	0.097	0.000	0.000	0.000	0.000
25	A	69	ASP	-1	-0.890	-0.944	10.111	-0.304	-0.304	0.000	0.000	0.000	0.000
26	A	70	GLY	0	-0.015	0.005	7.955	0.059	0.059	0.000	0.000	0.000	0.000
27	A	71	ARG	1	0.958	0.964	2.505	-3.304	-2.151	0.958	-0.444	-1.667	0.003
28	A	72	PHE	0	-0.057	-0.022	1.852	-3.109	-1.116	6.099	-3.191	-4.901	0.003
29	A	73	ARG	1	1.038	1.010	4.207	1.407	1.570	0.000	-0.016	-0.147	0.000
30	A	74	PHE	0	-0.003	0.009	6.869	0.334	0.334	0.000	0.000	0.000	0.000
31	A	75	LEU	0	-0.021	-0.001	8.757	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	76	ARG	1	0.754	0.838	11.336	0.276	0.276	0.000	0.000	0.000	0.000
33	A	77	VAL	0	0.026	0.010	12.832	0.028	0.028	0.000	0.000	0.000	0.000
34	A	78	TYR	0	-0.002	-0.041	14.772	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	79	PRO	0	-0.010	-0.003	19.422	0.010	0.010	0.000	0.000	0.000	0.000
36	A	80	ASN	0	-0.015	-0.006	22.708	0.010	0.010	0.000	0.000	0.000	0.000
37	A	81	PRO	0	0.020	0.015	21.432	0.004	0.004	0.000	0.000	0.000	0.000
38	A	82	GLU	-1	-0.903	-0.956	23.094	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	83	VAL	0	0.018	0.028	25.674	0.004	0.004	0.000	0.000	0.000	0.000
40	A	84	TYR	0	0.028	0.002	23.877	0.005	0.005	0.000	0.000	0.000	0.000
41	A	85	ALA	0	0.041	0.049	21.954	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	86	PRO	0	-0.043	-0.017	22.330	0.002	0.002	0.000	0.000	0.000	0.000
43	A	87	VAL	0	-0.017	-0.005	23.364	0.005	0.005	0.000	0.000	0.000	0.000
44	A	88	THR	0	-0.021	-0.044	18.872	0.002	0.002	0.000	0.000	0.000	0.000
45	A	89	GLY	0	-0.022	0.001	18.447	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	90	PHE	0	0.010	-0.003	13.857	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	91	TYR	0	-0.001	-0.009	6.866	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	92	SER	0	-0.048	-0.020	10.659	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	93	LEU	0	-0.035	-0.022	4.827	0.035	0.035	0.000	0.000	0.000	0.000
50	A	94	ARG	1	0.853	0.943	7.764	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	95	TYR	0	0.038	0.005	10.304	0.053	0.053	0.000	0.000	0.000	0.000
52	A	96	SER	0	0.026	0.032	10.406	0.001	0.001	0.000	0.000	0.000	0.000
53	A	97	SER	0	0.066	0.022	11.442	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	98	THR	0	0.017	0.015	13.810	0.022	0.022	0.000	0.000	0.000	0.000
55	A	99	ALA	0	0.035	0.011	17.543	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	100	LEU	0	0.053	0.020	19.292	0.007	0.007	0.000	0.000	0.000	0.000
57	A	101	GLU	-1	-0.741	-0.803	14.113	-0.201	-0.201	0.000	0.000	0.000	0.000
58	A	102	ARG	1	0.848	0.931	14.237	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	103	ALA	0	-0.047	-0.029	16.061	0.012	0.012	0.000	0.000	0.000	0.000
60	A	104	GLU	-1	-0.861	-0.948	18.105	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	105	ASP	-1	-0.856	-0.919	11.788	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	106	PRO	0	0.005	0.007	13.686	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	107	ILE	0	0.015	0.008	15.370	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	108	LEU	0	-0.023	0.006	14.151	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	109	ASN	0	0.034	0.018	9.915	-0.076	-0.076	0.000	0.000	0.000	0.000
66	A	110	GLY	0	0.008	-0.008	11.685	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	111	SER	0	-0.108	-0.048	12.797	0.022	0.022	0.000	0.000	0.000	0.000
68	A	112	ASP	-1	-0.810	-0.912	14.794	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	113	ARG	1	0.979	0.968	18.180	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	114	ARG	1	0.836	0.928	21.013	0.030	0.030	0.000	0.000	0.000	0.000
71	A	115	LEU	0	-0.039	0.019	17.276	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	130	ARG	1	0.896	0.935	14.520	0.248	0.248	0.000	0.000	0.000	0.000
73	A	131	GLY	0	0.015	0.024	14.177	0.033	0.033	0.000	0.000	0.000	0.000
74	A	132	GLY	0	0.013	0.002	15.021	0.006	0.006	0.000	0.000	0.000	0.000
75	A	133	ASN	0	0.005	0.004	17.471	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	134	VAL	0	-0.001	-0.007	19.290	0.015	0.015	0.000	0.000	0.000	0.000
77	A	135	ASP	-1	-0.922	-0.938	21.774	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	136	THR	0	-0.013	-0.031	24.064	0.011	0.011	0.000	0.000	0.000	0.000
79	A	137	THR	0	-0.051	-0.051	26.612	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	138	ILE	0	-0.043	-0.004	27.441	0.003	0.003	0.000	0.000	0.000	0.000
81	A	139	ASN	0	0.042	0.011	30.193	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	140	PRO	0	0.025	0.005	29.637	0.004	0.004	0.000	0.000	0.000	0.000
83	A	141	ARG	1	0.895	0.927	31.646	0.039	0.039	0.000	0.000	0.000	0.000
84	A	142	ILE	0	-0.022	0.014	34.821	0.002	0.002	0.000	0.000	0.000	0.000
85	A	143	GLN	0	0.026	-0.003	28.445	0.005	0.005	0.000	0.000	0.000	0.000
86	A	144	GLN	0	-0.049	-0.029	31.370	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	145	ALA	0	0.046	0.029	33.373	0.002	0.002	0.000	0.000	0.000	0.000
88	A	146	GLY	0	0.003	-0.008	35.467	0.003	0.003	0.000	0.000	0.000	0.000
89	A	147	TRP	0	-0.022	-0.016	29.830	0.003	0.003	0.000	0.000	0.000	0.000
90	A	148	ASP	-1	-0.800	-0.909	33.710	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	149	ALA	0	-0.026	-0.011	36.302	0.002	0.002	0.000	0.000	0.000	0.000
92	A	150	MET	0	-0.040	-0.014	35.282	0.003	0.003	0.000	0.000	0.000	0.000
93	A	151	GLN	0	-0.026	-0.008	33.233	0.003	0.003	0.000	0.000	0.000	0.000
94	A	152	GLN	0	-0.005	-0.009	36.704	0.000	0.000	0.000	0.000	0.000	0.000
95	A	153	GLY	0	-0.033	-0.009	40.204	0.001	0.001	0.000	0.000	0.000	0.000
96	A	154	CYS	0	-0.094	-0.020	37.276	0.004	0.004	0.000	0.000	0.000	0.000
97	A	155	TYR	0	-0.045	-0.029	42.800	0.001	0.001	0.000	0.000	0.000	0.000
98	A	156	GLY	0	0.031	0.029	40.515	0.000	0.000	0.000	0.000	0.000	0.000
99	A	157	PRO	0	0.009	-0.002	35.492	0.000	0.000	0.000	0.000	0.000	0.000
100	A	159	LYS	1	0.934	0.989	34.423	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	160	GLY	0	0.028	0.005	34.465	0.001	0.001	0.000	0.000	0.000	0.000
102	A	161	ALA	0	-0.056	-0.030	33.566	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.031	0.013	33.997	0.001	0.001	0.000	0.000	0.000	0.000
104	A	163	VAL	0	-0.021	0.003	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	164	ALA	0	0.015	0.006	34.875	0.001	0.001	0.000	0.000	0.000	0.000
106	A	165	LEU	0	-0.004	-0.003	35.070	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	166	GLU	-1	-0.794	-0.861	37.297	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	167	PRO	0	-0.022	-0.011	39.195	0.001	0.001	0.000	0.000	0.000	0.000
109	A	168	SER	0	0.026	0.016	41.958	0.001	0.001	0.000	0.000	0.000	0.000
110	A	169	THR	0	-0.098	-0.097	37.608	0.001	0.001	0.000	0.000	0.000	0.000
111	A	170	GLY	0	0.027	0.017	36.968	0.001	0.001	0.000	0.000	0.000	0.000
112	A	171	LYS	1	0.922	0.973	33.638	0.035	0.035	0.000	0.000	0.000	0.000
113	A	172	ILE	0	0.014	0.004	30.411	0.002	0.002	0.000	0.000	0.000	0.000
114	A	173	LEU	0	-0.003	0.009	31.669	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	174	ALA	0	0.009	0.000	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	175	LEU	0	-0.024	-0.016	27.232	0.004	0.004	0.000	0.000	0.000	0.000
117	A	176	VAL	0	0.023	0.019	29.102	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	177	SER	0	0.020	0.008	28.564	0.005	0.005	0.000	0.000	0.000	0.000
119	A	178	SER	0	0.006	0.016	29.970	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	179	PRO	0	0.045	0.000	30.072	0.003	0.003	0.000	0.000	0.000	0.000
121	A	180	SER	0	-0.013	-0.014	25.998	0.002	0.002	0.000	0.000	0.000	0.000
122	A	181	TYR	0	0.010	-0.006	19.175	0.002	0.002	0.000	0.000	0.000	0.000
123	A	182	ASP	-1	-0.744	-0.878	20.950	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	183	PRO	0	-0.020	-0.023	17.744	0.001	0.001	0.000	0.000	0.000	0.000
125	A	184	ASN	0	-0.019	-0.035	16.368	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	185	LEU	0	-0.038	-0.011	16.305	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	186	LEU	0	-0.012	-0.014	14.684	0.004	0.004	0.000	0.000	0.000	0.000
128	A	187	ALA	0	0.029	0.034	11.919	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	188	SER	0	0.026	0.017	11.727	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	189	HIS	1	0.852	0.915	7.896	0.514	0.514	0.000	0.000	0.000	0.000
131	A	190	ASN	0	0.037	0.026	9.965	0.077	0.077	0.000	0.000	0.000	0.000
132	A	191	PRO	0	0.025	0.001	10.424	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	192	GLU	-1	-0.890	-0.946	12.575	0.055	0.055	0.000	0.000	0.000	0.000
134	A	193	VAL	0	-0.006	0.004	15.887	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	194	GLN	0	0.002	0.003	10.213	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	195	ALA	0	0.001	-0.001	15.681	0.003	0.003	0.000	0.000	0.000	0.000
137	A	196	GLN	0	0.053	0.016	17.454	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	197	ALA	0	-0.035	-0.009	18.634	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	198	TRP	0	0.011	0.002	17.748	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	199	GLN	0	-0.062	-0.058	19.847	0.000	0.000	0.000	0.000	0.000	0.000
141	A	200	ARG	1	0.938	0.975	22.438	0.001	0.001	0.000	0.000	0.000	0.000
142	A	201	LEU	0	-0.056	-0.035	20.714	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	202	GLY	0	0.011	0.003	23.636	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	203	ASP	-1	-0.828	-0.878	25.041	0.036	0.036	0.000	0.000	0.000	0.000
145	A	204	ASN	0	-0.050	-0.014	27.681	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	205	PRO	0	0.058	0.018	29.594	0.000	0.000	0.000	0.000	0.000	0.000
147	A	206	ALA	0	-0.065	-0.028	31.745	0.000	0.000	0.000	0.000	0.000	0.000
148	A	207	SER	0	0.044	0.038	28.301	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	208	PRO	0	0.026	0.010	25.680	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	209	LEU	0	-0.034	-0.021	20.811	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	210	THR	0	-0.030	-0.004	24.262	0.001	0.001	0.000	0.000	0.000	0.000
152	A	211	ASN	0	0.008	0.001	25.607	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	212	ARG	1	0.879	0.905	27.532	0.002	0.002	0.000	0.000	0.000	0.000
154	A	213	ALA	0	0.019	0.014	30.514	0.001	0.001	0.000	0.000	0.000	0.000
155	A	214	ILE	0	-0.064	-0.038	26.418	0.001	0.001	0.000	0.000	0.000	0.000
156	A	215	SER	0	0.011	0.003	27.462	0.002	0.002	0.000	0.000	0.000	0.000
157	A	216	GLU	-1	-0.891	-0.932	29.880	0.012	0.012	0.000	0.000	0.000	0.000
158	A	217	THR	0	-0.055	-0.036	33.014	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	218	TYR	0	0.022	-0.008	34.835	0.000	0.000	0.000	0.000	0.000	0.000
160	A	219	PRO	0	0.032	0.026	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	220	PRO	0	-0.011	0.023	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	221	GLY	0	0.047	0.024	44.536	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	222	SER	0	-0.006	-0.023	48.010	0.000	0.000	0.000	0.000	0.000	0.000
164	A	223	THR	0	-0.034	-0.005	45.452	0.000	0.000	0.000	0.000	0.000	0.000
165	A	224	PHE	0	0.068	0.033	46.010	0.000	0.000	0.000	0.000	0.000	0.000
166	A	225	LYS	1	0.892	0.944	48.619	0.000	0.000	0.000	0.000	0.000	0.000
167	A	226	VAL	0	0.007	0.021	48.764	0.000	0.000	0.000	0.000	0.000	0.000
168	A	227	ILE	0	0.006	0.010	46.734	0.000	0.000	0.000	0.000	0.000	0.000
169	A	228	THR	0	-0.029	-0.040	50.499	0.000	0.000	0.000	0.000	0.000	0.000
170	A	229	THR	0	0.002	-0.009	53.759	0.000	0.000	0.000	0.000	0.000	0.000
171	A	230	ALA	0	-0.001	0.009	52.039	0.000	0.000	0.000	0.000	0.000	0.000
172	A	231	ALA	0	-0.017	-0.007	53.612	0.000	0.000	0.000	0.000	0.000	0.000
173	A	232	ALA	0	0.041	0.024	55.123	0.000	0.000	0.000	0.000	0.000	0.000
174	A	233	LEU	0	-0.047	-0.034	56.588	0.000	0.000	0.000	0.000	0.000	0.000
175	A	234	ALA	0	-0.065	-0.034	55.812	0.000	0.000	0.000	0.000	0.000	0.000
176	A	235	ALA	0	-0.046	-0.014	57.960	0.000	0.000	0.000	0.000	0.000	0.000
177	A	236	GLY	0	-0.022	-0.007	60.601	0.000	0.000	0.000	0.000	0.000	0.000
178	A	237	ALA	0	0.015	0.025	61.466	0.000	0.000	0.000	0.000	0.000	0.000
179	A	238	THR	0	-0.035	-0.020	62.988	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	239	GLU	-1	-0.891	-0.970	60.836	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	240	THR	0	-0.019	-0.026	64.143	0.000	0.000	0.000	0.000	0.000	0.000
182	A	241	GLU	-1	-0.926	-0.960	64.705	0.000	0.000	0.000	0.000	0.000	0.000
183	A	242	GLN	0	-0.016	0.001	66.271	0.000	0.000	0.000	0.000	0.000	0.000
184	A	243	LEU	0	-0.033	-0.016	61.808	0.000	0.000	0.000	0.000	0.000	0.000
185	A	244	THR	0	-0.012	-0.010	64.425	0.000	0.000	0.000	0.000	0.000	0.000
186	A	245	ALA	0	0.047	0.019	64.672	0.000	0.000	0.000	0.000	0.000	0.000
187	A	246	ALA	0	0.022	0.018	66.075	0.000	0.000	0.000	0.000	0.000	0.000
188	A	247	PRO	0	0.033	0.021	63.804	0.000	0.000	0.000	0.000	0.000	0.000
189	A	248	THR	0	0.044	0.012	62.322	0.000	0.000	0.000	0.000	0.000	0.000
190	A	249	ILE	0	-0.074	-0.031	61.226	0.000	0.000	0.000	0.000	0.000	0.000
191	A	250	PRO	0	0.014	0.010	62.527	0.000	0.000	0.000	0.000	0.000	0.000
192	A	258	LEU	0	-0.033	-0.033	55.389	0.000	0.000	0.000	0.000	0.000	0.000
193	A	259	GLU	-1	-0.902	-0.940	57.927	0.003	0.003	0.000	0.000	0.000	0.000
194	A	260	ASN	0	-0.042	-0.025	57.693	0.000	0.000	0.000	0.000	0.000	0.000
195	A	261	TYR	0	-0.007	-0.024	51.981	0.001	0.001	0.000	0.000	0.000	0.000
196	A	262	GLY	0	0.001	-0.002	56.521	0.000	0.000	0.000	0.000	0.000	0.000
197	A	263	GLY	0	0.045	0.031	58.373	0.000	0.000	0.000	0.000	0.000	0.000
198	A	264	ALA	0	-0.020	-0.001	61.325	0.000	0.000	0.000	0.000	0.000	0.000
199	A	265	PRO	0	0.015	-0.008	62.830	0.000	0.000	0.000	0.000	0.000	0.000
200	A	266	CYS	0	-0.083	-0.005	57.462	0.000	0.000	0.000	0.000	0.000	0.000
201	A	267	GLY	0	0.006	-0.029	63.909	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	268	ASP	-1	-0.884	-0.926	67.015	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.953	-0.956	70.061	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	270	PRO	0	-0.026	-0.023	70.101	0.000	0.000	0.000	0.000	0.000	0.000
205	A	271	THR	0	-0.082	-0.068	68.491	0.000	0.000	0.000	0.000	0.000	0.000
206	A	272	VAL	0	0.061	0.049	64.057	0.000	0.000	0.000	0.000	0.000	0.000
207	A	273	SER	0	-0.007	-0.005	65.773	0.000	0.000	0.000	0.000	0.000	0.000
208	A	274	LEU	0	0.060	0.032	59.154	0.000	0.000	0.000	0.000	0.000	0.000
209	A	275	ARG	1	0.997	0.993	60.823	0.005	0.005	0.000	0.000	0.000	0.000
210	A	276	GLU	-1	-0.949	-0.986	60.628	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	277	ALA	0	0.063	0.012	60.641	0.000	0.000	0.000	0.000	0.000	0.000
212	A	278	PHE	0	-0.045	-0.021	52.562	0.000	0.000	0.000	0.000	0.000	0.000
213	A	279	VAL	0	-0.071	-0.031	56.185	0.000	0.000	0.000	0.000	0.000	0.000
214	A	280	LYS	1	0.911	0.978	57.461	0.002	0.002	0.000	0.000	0.000	0.000
215	A	281	SER	0	-0.007	-0.007	56.075	0.000	0.000	0.000	0.000	0.000	0.000
216	A	283	ASN	0	0.040	0.009	54.531	0.000	0.000	0.000	0.000	0.000	0.000
217	A	284	THR	0	-0.001	0.001	57.585	0.000	0.000	0.000	0.000	0.000	0.000
218	A	285	ALA	0	0.055	0.036	60.726	0.000	0.000	0.000	0.000	0.000	0.000
219	A	286	PHE	0	0.000	-0.023	56.254	0.000	0.000	0.000	0.000	0.000	0.000
220	A	287	VAL	0	-0.010	0.019	57.435	0.000	0.000	0.000	0.000	0.000	0.000
221	A	288	GLN	0	0.023	0.018	58.852	0.000	0.000	0.000	0.000	0.000	0.000
222	A	289	LEU	0	0.008	0.011	58.172	0.000	0.000	0.000	0.000	0.000	0.000
223	A	290	GLY	0	0.041	0.021	57.261	0.000	0.000	0.000	0.000	0.000	0.000
224	A	291	ILE	0	-0.057	-0.042	57.929	0.000	0.000	0.000	0.000	0.000	0.000
225	A	292	ARG	1	0.888	0.951	60.431	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	293	THR	0	-0.025	-0.012	57.812	0.000	0.000	0.000	0.000	0.000	0.000
227	A	294	GLY	0	0.027	0.020	59.039	0.000	0.000	0.000	0.000	0.000	0.000
228	A	295	ALA	0	0.000	-0.024	54.695	0.000	0.000	0.000	0.000	0.000	0.000
229	A	296	ASP	-1	-0.915	-0.944	54.091	0.007	0.007	0.000	0.000	0.000	0.000
230	A	297	ALA	0	0.007	-0.010	54.054	0.000	0.000	0.000	0.000	0.000	0.000
231	A	298	LEU	0	0.022	0.022	51.489	0.000	0.000	0.000	0.000	0.000	0.000
232	A	299	ARG	1	0.930	0.963	49.803	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	300	SER	0	-0.071	-0.029	49.055	0.000	0.000	0.000	0.000	0.000	0.000
234	A	301	MET	0	0.027	0.018	49.611	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	302	ALA	0	0.021	0.004	46.464	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	303	ARG	1	0.981	0.989	44.969	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	304	ALA	0	-0.049	-0.002	44.832	0.000	0.000	0.000	0.000	0.000	0.000
238	A	305	PHE	0	-0.046	-0.040	44.641	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	306	GLY	0	-0.057	-0.036	41.077	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	307	LEU	0	-0.032	-0.018	40.385	0.001	0.001	0.000	0.000	0.000	0.000
241	A	308	ASP	-1	-0.835	-0.905	41.014	0.011	0.011	0.000	0.000	0.000	0.000
242	A	309	SER	0	-0.040	-0.005	39.691	0.001	0.001	0.000	0.000	0.000	0.000
243	A	310	PRO	0	0.032	0.010	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	311	PRO	0	0.008	0.021	32.757	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	312	ARG	1	0.878	0.933	32.107	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	313	PRO	0	0.009	0.011	26.937	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	314	THR	0	0.014	0.016	27.768	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	315	PRO	0	0.015	-0.002	23.388	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	316	LEU	0	0.000	0.006	22.467	0.007	0.007	0.000	0.000	0.000	0.000
250	A	317	GLN	0	0.003	-0.010	24.282	0.000	0.000	0.000	0.000	0.000	0.000
251	A	318	VAL	0	-0.004	0.007	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	319	ALA	0	0.012	-0.001	30.419	0.003	0.003	0.000	0.000	0.000	0.000
253	A	320	GLU	-1	-0.934	-0.982	32.350	0.014	0.014	0.000	0.000	0.000	0.000
254	A	321	SER	0	0.010	0.013	35.674	0.000	0.000	0.000	0.000	0.000	0.000
255	A	322	THR	0	-0.027	-0.024	38.786	0.000	0.000	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.010	-0.019	41.940	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	324	GLY	0	0.038	0.026	44.897	0.000	0.000	0.000	0.000	0.000	0.000
258	A	325	PRO	0	-0.016	-0.019	46.307	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	326	ILE	0	-0.056	-0.027	49.043	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	327	PRO	0	0.009	-0.008	51.636	0.000	0.000	0.000	0.000	0.000	0.000
261	A	328	ASP	-1	-0.821	-0.904	54.522	0.009	0.009	0.000	0.000	0.000	0.000
262	A	329	SER	0	0.026	0.002	56.908	0.000	0.000	0.000	0.000	0.000	0.000
263	A	330	ALA	0	0.054	0.035	58.042	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	331	ALA	0	0.011	0.003	52.902	0.000	0.000	0.000	0.000	0.000	0.000
265	A	332	LEU	0	-0.009	0.022	53.522	0.000	0.000	0.000	0.000	0.000	0.000
266	A	333	GLY	0	0.023	0.011	55.116	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	334	MET	0	-0.043	-0.027	51.666	0.000	0.000	0.000	0.000	0.000	0.000
268	A	335	THR	0	0.019	-0.006	49.458	0.000	0.000	0.000	0.000	0.000	0.000
269	A	336	SER	0	-0.016	-0.011	50.839	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	337	ILE	0	-0.065	-0.013	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	338	GLY	0	0.013	0.006	48.394	0.000	0.000	0.000	0.000	0.000	0.000
272	A	339	GLN	0	-0.003	-0.009	47.343	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	340	LYS	1	0.895	0.937	48.454	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	341	ASP	-1	-0.869	-0.941	45.282	0.013	0.013	0.000	0.000	0.000	0.000
275	A	342	VAL	0	-0.047	0.001	44.261	0.000	0.000	0.000	0.000	0.000	0.000
276	A	343	ALA	0	-0.009	-0.007	39.915	0.000	0.000	0.000	0.000	0.000	0.000
277	A	344	LEU	0	0.032	-0.008	39.413	0.000	0.000	0.000	0.000	0.000	0.000
278	A	345	THR	0	0.009	0.032	33.577	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	346	PRO	0	0.000	-0.012	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	347	LEU	0	-0.013	0.002	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	348	ALA	0	0.051	0.035	35.673	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	349	ASN	0	0.000	-0.027	38.369	0.000	0.000	0.000	0.000	0.000	0.000
283	A	350	ALA	0	-0.027	-0.013	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	351	GLU	-1	-0.862	-0.959	36.751	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	352	ILE	0	-0.026	0.025	40.288	0.000	0.000	0.000	0.000	0.000	0.000
286	A	353	ALA	0	0.015	0.004	43.135	0.000	0.000	0.000	0.000	0.000	0.000
287	A	354	ALA	0	0.006	-0.005	41.089	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	355	THR	0	-0.022	-0.013	43.109	0.000	0.000	0.000	0.000	0.000	0.000
289	A	356	ILE	0	-0.057	-0.024	45.058	0.000	0.000	0.000	0.000	0.000	0.000
290	A	357	ALA	0	-0.007	0.008	45.389	0.000	0.000	0.000	0.000	0.000	0.000
291	A	358	ASN	0	-0.030	-0.017	44.531	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	359	GLY	0	0.033	0.017	46.931	0.000	0.000	0.000	0.000	0.000	0.000
293	A	360	GLY	0	0.004	-0.008	48.778	0.001	0.001	0.000	0.000	0.000	0.000
294	A	361	ILE	0	-0.069	-0.036	44.270	0.001	0.001	0.000	0.000	0.000	0.000
295	A	362	THR	0	0.053	0.016	40.372	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	363	MET	0	-0.019	-0.002	39.227	0.001	0.001	0.000	0.000	0.000	0.000
297	A	364	ARG	1	0.869	0.926	30.544	0.005	0.005	0.000	0.000	0.000	0.000
298	A	365	PRO	0	0.036	0.027	33.248	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	366	TYR	0	-0.093	-0.045	30.383	0.002	0.002	0.000	0.000	0.000	0.000
300	A	367	LEU	0	0.050	0.017	25.200	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	368	VAL	0	0.025	0.020	23.710	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	369	GLY	0	0.005	0.025	26.837	0.005	0.005	0.000	0.000	0.000	0.000
303	A	370	SER	0	-0.057	-0.034	27.296	0.001	0.001	0.000	0.000	0.000	0.000
304	A	371	LEU	0	0.011	0.012	21.714	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	372	LYS	1	0.923	0.977	22.913	0.086	0.086	0.000	0.000	0.000	0.000
306	A	373	GLY	0	0.094	0.044	21.392	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	374	PRO	0	-0.005	-0.012	18.617	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	375	ASP	-1	-0.901	-0.958	20.478	-0.123	-0.123	0.000	0.000	0.000	0.000
309	A	376	LEU	0	-0.078	-0.045	23.512	0.011	0.011	0.000	0.000	0.000	0.000
310	A	377	ALA	0	0.039	0.044	25.309	0.012	0.012	0.000	0.000	0.000	0.000
311	A	378	ASN	0	-0.057	-0.051	25.853	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	379	ILE	0	0.028	0.021	22.226	0.004	0.004	0.000	0.000	0.000	0.000
313	A	380	SER	0	-0.020	-0.025	26.263	0.010	0.010	0.000	0.000	0.000	0.000
314	A	381	THR	0	-0.023	-0.001	27.916	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	382	THR	0	-0.074	-0.057	29.126	0.004	0.004	0.000	0.000	0.000	0.000
316	A	383	VAL	0	0.008	0.017	31.367	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	384	GLY	0	0.020	0.016	34.871	0.002	0.002	0.000	0.000	0.000	0.000
318	A	385	TYR	0	0.002	-0.010	34.984	0.002	0.002	0.000	0.000	0.000	0.000
319	A	386	GLN	0	0.040	0.001	39.123	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	387	GLN	0	-0.048	-0.022	36.636	0.001	0.001	0.000	0.000	0.000	0.000
321	A	388	ARG	1	0.979	1.004	39.175	0.001	0.001	0.000	0.000	0.000	0.000
322	A	389	ARG	1	0.855	0.923	44.485	0.005	0.005	0.000	0.000	0.000	0.000
323	A	390	ALA	0	0.010	0.024	46.378	0.001	0.001	0.000	0.000	0.000	0.000
324	A	391	VAL	0	0.011	0.008	48.244	0.001	0.001	0.000	0.000	0.000	0.000
325	A	392	SER	0	0.017	0.012	51.680	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	393	PRO	0	0.064	0.019	53.611	0.000	0.000	0.000	0.000	0.000	0.000
327	A	394	GLN	0	0.038	0.007	54.601	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	395	VAL	0	0.019	0.019	53.979	0.000	0.000	0.000	0.000	0.000	0.000
329	A	396	ALA	0	0.022	0.015	51.559	0.000	0.000	0.000	0.000	0.000	0.000
330	A	397	ALA	0	0.016	0.020	53.179	0.000	0.000	0.000	0.000	0.000	0.000
331	A	398	LYS	1	1.027	1.013	55.849	0.003	0.003	0.000	0.000	0.000	0.000
332	A	399	LEU	0	-0.010	-0.012	51.555	0.000	0.000	0.000	0.000	0.000	0.000
333	A	400	THR	0	0.004	-0.010	52.511	0.000	0.000	0.000	0.000	0.000	0.000
334	A	401	GLU	-1	-0.947	-0.965	53.785	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	402	LEU	0	-0.016	-0.007	55.822	0.000	0.000	0.000	0.000	0.000	0.000
336	A	403	MET	0	-0.016	-0.010	48.072	0.000	0.000	0.000	0.000	0.000	0.000
337	A	404	VAL	0	-0.003	0.006	53.518	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	405	GLY	0	-0.058	-0.025	55.143	0.000	0.000	0.000	0.000	0.000	0.000
339	A	406	ALA	0	0.007	-0.014	53.828	0.000	0.000	0.000	0.000	0.000	0.000
340	A	407	GLU	-1	-0.786	-0.836	50.770	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	408	LYS	1	0.876	0.932	53.777	0.009	0.009	0.000	0.000	0.000	0.000
342	A	409	VAL	0	-0.011	0.009	57.232	0.000	0.000	0.000	0.000	0.000	0.000
343	A	410	ALA	0	-0.013	0.017	53.322	0.000	0.000	0.000	0.000	0.000	0.000
344	A	411	GLN	0	0.052	0.025	53.733	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	412	GLN	0	-0.027	-0.037	53.442	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	413	LYS	1	0.954	0.992	47.077	0.013	0.013	0.000	0.000	0.000	0.000
347	A	414	GLY	0	0.021	0.001	48.312	0.000	0.000	0.000	0.000	0.000	0.000
348	A	415	ALA	0	0.002	0.016	48.817	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	416	ILE	0	0.036	0.026	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	417	PRO	0	0.011	-0.003	50.942	0.001	0.001	0.000	0.000	0.000	0.000
351	A	418	GLY	0	-0.005	-0.003	53.303	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	419	VAL	0	-0.017	0.001	48.944	0.000	0.000	0.000	0.000	0.000	0.000
353	A	420	GLN	0	-0.010	-0.007	52.414	0.001	0.001	0.000	0.000	0.000	0.000
354	A	421	ILE	0	0.024	0.013	48.073	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	422	ALA	0	0.019	0.010	49.887	0.001	0.001	0.000	0.000	0.000	0.000
356	A	423	SER	0	-0.045	-0.054	48.642	0.000	0.000	0.000	0.000	0.000	0.000
357	A	424	LYS	1	0.934	0.968	48.539	0.004	0.004	0.000	0.000	0.000	0.000
358	A	425	THR	0	-0.014	0.001	47.955	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	426	GLY	0	-0.037	-0.040	48.087	0.001	0.001	0.000	0.000	0.000	0.000
360	A	427	THR	0	-0.002	0.023	47.548	0.000	0.000	0.000	0.000	0.000	0.000
361	A	428	ALA	0	0.018	0.010	44.831	0.000	0.000	0.000	0.000	0.000	0.000
362	A	429	GLU	-1	-0.877	-0.931	45.962	0.005	0.005	0.000	0.000	0.000	0.000
363	A	430	HIS	0	-0.042	-0.026	42.379	0.001	0.001	0.000	0.000	0.000	0.000
364	A	431	GLY	0	0.066	0.034	43.363	0.000	0.000	0.000	0.000	0.000	0.000
365	A	432	THR	0	0.002	-0.019	43.907	0.000	0.000	0.000	0.000	0.000	0.000
366	A	433	ASP	-1	-0.904	-0.953	46.445	0.009	0.009	0.000	0.000	0.000	0.000
367	A	434	PRO	0	-0.014	0.008	48.303	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	435	ARG	1	0.932	0.964	49.252	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	436	HIS	1	0.838	0.913	51.004	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	437	THR	0	0.001	0.025	44.435	0.000	0.000	0.000	0.000	0.000	0.000
371	A	438	PRO	0	0.008	0.005	45.561	0.000	0.000	0.000	0.000	0.000	0.000
372	A	439	PRO	0	0.038	0.020	45.459	0.000	0.000	0.000	0.000	0.000	0.000
373	A	440	HIS	0	0.066	0.041	40.620	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	441	ALA	0	-0.005	0.005	43.496	0.000	0.000	0.000	0.000	0.000	0.000
375	A	442	TRP	0	-0.015	-0.010	39.267	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	443	TYR	0	-0.045	-0.046	43.384	0.000	0.000	0.000	0.000	0.000	0.000
377	A	444	ILE	0	-0.009	0.011	42.615	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	445	ALA	0	0.009	-0.007	44.085	0.001	0.001	0.000	0.000	0.000	0.000
379	A	446	PHE	0	-0.001	-0.002	44.286	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	447	ALA	0	0.024	0.025	45.817	0.001	0.001	0.000	0.000	0.000	0.000
381	A	448	PRO	0	0.058	0.020	46.153	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	449	ALA	0	-0.031	-0.019	49.748	0.000	0.000	0.000	0.000	0.000	0.000
383	A	450	GLN	0	-0.001	-0.011	51.531	0.001	0.001	0.000	0.000	0.000	0.000
384	A	451	ALA	0	-0.030	-0.009	50.516	0.000	0.000	0.000	0.000	0.000	0.000
385	A	452	PRO	0	-0.025	0.009	46.457	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	453	LYS	1	0.902	0.939	43.491	0.020	0.020	0.000	0.000	0.000	0.000
387	A	454	VAL	0	-0.009	0.006	39.742	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	455	ALA	0	0.016	0.006	40.883	0.002	0.002	0.000	0.000	0.000	0.000
389	A	456	VAL	0	-0.040	-0.022	39.560	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	457	ALA	0	0.001	0.002	38.851	0.002	0.002	0.000	0.000	0.000	0.000
391	A	458	VAL	0	-0.030	-0.002	38.457	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	459	LEU	0	-0.008	0.005	37.263	0.001	0.001	0.000	0.000	0.000	0.000
393	A	460	VAL	0	0.015	0.001	38.375	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	461	GLU	-1	-0.810	-0.922	35.663	0.004	0.004	0.000	0.000	0.000	0.000
395	A	462	ASN	0	-0.098	-0.063	40.029	0.000	0.000	0.000	0.000	0.000	0.000
396	A	463	GLY	0	0.023	0.015	43.265	0.000	0.000	0.000	0.000	0.000	0.000
397	A	464	ALA	0	-0.049	-0.009	44.465	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	465	ASP	-1	-0.762	-0.869	47.927	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	466	ARG	1	0.929	0.950	50.871	0.000	0.000	0.000	0.000	0.000	0.000
400	A	467	LEU	0	-0.006	-0.005	54.293	0.000	0.000	0.000	0.000	0.000	0.000
401	A	468	SER	0	-0.087	-0.031	52.570	0.000	0.000	0.000	0.000	0.000	0.000
402	A	469	ALA	0	0.026	0.006	55.342	0.000	0.000	0.000	0.000	0.000	0.000
403	A	470	THR	0	-0.003	-0.018	52.059	0.001	0.001	0.000	0.000	0.000	0.000
404	A	471	GLY	0	0.033	0.021	52.044	0.001	0.001	0.000	0.000	0.000	0.000
405	A	472	GLY	0	0.055	0.021	48.189	0.000	0.000	0.000	0.000	0.000	0.000
406	A	473	ALA	0	-0.051	-0.032	47.589	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	474	LEU	0	0.049	0.022	44.924	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	475	ALA	0	0.039	0.017	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	476	ALA	0	-0.003	0.000	44.024	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	477	PRO	0	-0.061	-0.038	45.784	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	478	ILE	0	0.025	0.025	39.576	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	479	GLY	0	0.025	0.001	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	480	ARG	1	0.800	0.877	42.939	0.010	0.010	0.000	0.000	0.000	0.000
414	A	481	ALA	0	0.053	0.040	41.794	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	482	VAL	0	0.000	0.003	37.906	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	483	ILE	0	-0.003	-0.015	40.354	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	484	GLU	-1	-0.944	-0.976	43.061	-0.023	-0.023	0.000	0.000	0.000	0.000
418	A	485	ALA	0	0.005	0.003	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	486	ALA	0	-0.043	-0.029	39.687	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	487	LEU	0	-0.048	-0.021	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	488	GLN	0	-0.042	0.014	42.146	-0.002	-0.002	0.000	0.000	0.000	0.000

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