FMO DATABASE

FMODB ID: LZ7K9

Calculation Name: 4LDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LDS

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7170879.025756
FMO2-HF: Nuclear repulsion	7013506.948317
FMO2-HF: Total energy	-157372.077439
FMO2-MP2: Total energy	-157835.245461

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:7:LEU)

Summations of interaction energy for fragment #1(A:7: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.
-4.178	-0.00099999999999959	2.843	-1.854	-5.166	0

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.010

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	9	PHE	0	0.038	0.001	3.848	-2.469	-1.163	-0.009	-0.548	-0.749	0.001
4	A	10	ILE	0	0.010	0.015	2.365	-1.853	-0.503	2.159	-0.824	-2.685	0.000
5	A	11	LEU	0	0.039	0.005	2.392	-1.253	0.173	0.694	-0.474	-1.646	-0.001
6	A	12	GLY	0	0.026	0.015	4.781	0.285	0.380	-0.001	-0.008	-0.086	0.000
7	A	13	ALA	0	0.001	0.010	7.486	0.062	0.062	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.033	-0.010	5.816	0.027	0.027	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.027	0.010	8.702	0.041	0.041	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.012	0.006	11.191	0.046	0.046	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.074	-0.029	10.419	0.020	0.020	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.031	0.018	12.598	0.018	0.018	0.000	0.000	0.000	0.000
13	A	19	TYR	0	-0.023	-0.003	14.463	0.030	0.030	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.028	-0.008	16.707	0.011	0.011	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.041	-0.021	16.451	0.010	0.010	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.804	-0.919	18.317	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.036	-0.030	20.971	0.007	0.007	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.020	-0.002	21.659	0.006	0.006	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.033	0.027	20.914	0.004	0.004	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.050	-0.040	23.250	0.004	0.004	0.000	0.000	0.000	0.000
21	A	27	SER	0	0.010	0.004	24.900	0.008	0.008	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.036	-0.008	25.388	0.005	0.005	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.008	0.011	26.797	0.003	0.003	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.069	-0.039	29.003	0.004	0.004	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.074	-0.011	28.547	0.007	0.007	0.000	0.000	0.000	0.000
26	A	32	PHE	0	0.000	-0.007	29.777	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	ILE	0	0.016	0.031	32.673	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	HIS	0	0.002	-0.024	34.731	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.899	0.965	35.844	0.073	0.073	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.852	-0.938	32.613	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	37	ILE	0	-0.089	-0.043	36.028	0.000	0.000	0.000	0.000	0.000	0.000
32	A	38	PRO	0	-0.015	0.000	37.411	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	LEU	0	-0.070	-0.019	39.155	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	ASN	0	0.095	0.021	41.583	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.094	0.059	38.818	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.008	-0.001	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.021	-0.020	38.712	0.001	0.001	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.809	-0.926	35.032	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.057	0.044	34.546	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.002	0.062	35.209	0.000	0.000	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.111	0.056	31.869	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.003	0.056	28.851	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.039	-0.098	30.530	0.003	0.003	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.129	-0.114	31.991	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.003	-0.022	25.198	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.046	-0.001	26.582	0.000	0.000	0.000	0.000	0.000	0.000
47	A	53	ILE	0	0.015	0.019	28.981	0.006	0.006	0.000	0.000	0.000	0.000
48	A	54	GLY	0	-0.027	-0.011	28.199	0.004	0.004	0.000	0.000	0.000	0.000
49	A	55	ALA	0	-0.018	-0.007	25.590	0.002	0.002	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.008	0.008	26.580	0.007	0.007	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.037	-0.020	29.196	0.006	0.006	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.011	-0.009	25.843	0.004	0.004	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.040	0.038	24.753	0.002	0.002	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.005	0.012	25.793	0.010	0.010	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.079	-0.048	28.182	0.008	0.008	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.045	0.012	22.842	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	GLY	0	0.018	0.006	24.767	0.003	0.003	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.037	0.011	25.992	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.018	-0.001	26.486	0.001	0.001	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.029	-0.015	23.034	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.890	-0.940	24.861	0.075	0.075	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.864	0.960	27.541	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.076	-0.064	25.947	0.000	0.000	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.021	0.031	23.329	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.981	0.976	18.944	-0.124	-0.124	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.918	0.965	13.971	0.040	0.040	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.945	0.954	17.167	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.007	0.036	19.678	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.058	0.013	13.622	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	76	MET	0	-0.010	0.009	14.019	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.020	-0.002	16.264	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	78	ILE	0	-0.011	0.000	17.737	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.013	0.010	14.190	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.023	-0.009	16.056	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.039	-0.010	18.774	0.005	0.005	0.000	0.000	0.000	0.000
76	A	82	PHE	0	-0.003	0.005	16.763	0.005	0.005	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.005	0.009	17.871	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.010	-0.014	19.494	0.009	0.009	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.039	0.007	22.713	0.006	0.006	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.048	0.005	20.252	0.008	0.008	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.010	-0.004	20.790	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.066	-0.014	23.373	0.011	0.011	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.075	-0.021	25.181	0.010	0.010	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.017	0.003	24.037	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.041	-0.017	26.113	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	SER	0	0.007	-0.035	29.820	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	THR	0	0.014	0.018	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	ASN	0	0.029	0.014	36.897	0.000	0.000	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.048	0.012	36.089	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.006	0.012	35.909	0.000	0.000	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.027	0.015	31.389	0.002	0.002	0.000	0.000	0.000	0.000
92	A	98	LEU	0	0.048	0.035	30.617	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.037	0.016	31.554	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	ILE	0	0.021	-0.023	30.938	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.043	0.019	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.900	0.955	25.348	0.078	0.078	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.042	0.015	27.367	0.002	0.002	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.011	-0.004	24.549	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.019	0.010	21.684	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.010	0.013	22.663	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.091	-0.040	23.932	0.005	0.005	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.005	0.001	19.606	0.009	0.009	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.084	0.039	19.669	0.004	0.004	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.022	-0.017	20.483	0.012	0.012	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.040	0.000	20.629	0.015	0.015	0.000	0.000	0.000	0.000
106	A	112	SER	0	-0.050	-0.024	15.828	0.021	0.021	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.058	-0.019	17.904	0.024	0.024	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.060	-0.028	19.997	0.023	0.023	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.004	-0.008	17.426	0.022	0.022	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.016	0.010	12.844	0.030	0.030	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.040	0.008	14.598	0.048	0.048	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.006	-0.016	15.929	0.053	0.053	0.000	0.000	0.000	0.000
113	A	119	TYR	0	0.003	0.014	12.746	0.020	0.020	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.044	-0.026	10.419	0.052	0.052	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.035	-0.012	13.318	0.077	0.077	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.865	-0.931	16.487	0.164	0.164	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.016	-0.020	10.633	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.015	0.015	11.512	0.152	0.152	0.000	0.000	0.000	0.000
119	A	125	PRO	0	0.031	0.026	13.248	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	126	THR	0	-0.054	-0.043	16.100	0.022	0.022	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.786	-0.905	16.723	0.356	0.356	0.000	0.000	0.000	0.000
122	A	128	TYR	0	0.001	0.008	11.444	0.100	0.100	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.903	0.954	14.223	-0.323	-0.323	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.037	0.027	15.205	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	131	SER	0	0.114	0.029	16.095	0.009	0.009	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.071	0.126	10.837	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	133	GLY	0	0.034	0.009	12.157	0.009	0.009	0.000	0.000	0.000	0.000
128	A	134	SER	0	-0.190	-0.163	14.300	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.096	0.043	9.171	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.023	-0.019	11.296	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.005	-0.007	12.206	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.001	0.005	13.277	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	139	MET	0	0.016	0.005	6.924	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	140	ILE	0	0.021	0.019	12.070	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.048	-0.034	14.889	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	142	ILE	0	0.040	0.009	11.655	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.022	-0.011	14.300	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.022	-0.002	14.906	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.085	-0.005	17.832	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.058	-0.018	15.186	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.007	0.029	17.182	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.122	-0.118	18.798	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.032	0.007	17.798	0.005	0.005	0.000	0.000	0.000	0.000
144	A	150	VAL	0	0.008	-0.013	17.205	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	ASN	0	-0.074	-0.037	20.578	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	TYR	0	0.053	0.007	23.332	0.004	0.004	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.020	0.001	22.273	0.004	0.004	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.065	-0.042	20.333	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.007	-0.002	25.418	0.007	0.007	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.899	-0.951	28.552	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	157	ILE	0	0.014	0.023	28.585	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.944	-0.994	28.657	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	159	GLY	0	0.011	-0.003	26.249	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	160	TRP	0	0.054	0.003	23.336	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.929	0.982	24.252	0.095	0.095	0.000	0.000	0.000	0.000
156	A	162	TRP	0	-0.020	-0.010	21.736	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	163	MET	0	-0.084	0.008	20.080	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.043	0.049	20.376	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.017	0.005	20.745	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.072	-0.036	16.927	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.041	0.044	16.529	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.013	-0.009	16.735	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.004	0.001	12.327	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	170	PRO	0	0.008	0.004	11.206	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.025	-0.022	11.850	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.028	-0.005	12.570	0.017	0.017	0.000	0.000	0.000	0.000
167	A	173	ILE	0	-0.005	0.016	7.533	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.052	0.053	8.104	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	175	LEU	0	0.011	-0.004	9.470	0.032	0.032	0.000	0.000	0.000	0.000
170	A	176	VAL	0	0.017	-0.014	7.129	0.028	0.028	0.000	0.000	0.000	0.000
171	A	177	GLY	0	-0.056	-0.024	6.341	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.109	-0.067	7.330	0.155	0.155	0.000	0.000	0.000	0.000
173	A	179	TYR	0	0.006	0.003	10.076	0.078	0.078	0.000	0.000	0.000	0.000
174	A	180	PHE	0	-0.036	-0.017	4.953	0.105	0.105	0.000	0.000	0.000	0.000
175	A	181	MET	0	-0.102	-0.018	8.132	0.105	0.105	0.000	0.000	0.000	0.000
176	A	182	PRO	0	0.074	0.031	11.555	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.924	-0.969	14.860	0.040	0.040	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.096	-0.028	16.796	0.026	0.026	0.000	0.000	0.000	0.000
179	A	185	PRO	0	0.147	0.040	15.389	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.941	0.927	18.096	-0.319	-0.319	0.000	0.000	0.000	0.000
181	A	187	TRP	0	-0.016	0.010	20.603	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.045	-0.013	19.649	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.049	-0.055	21.657	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.945	-0.962	24.395	0.097	0.097	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.008	0.005	26.263	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.902	0.950	27.985	-0.076	-0.076	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.007	0.011	25.314	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.856	-0.958	24.163	0.173	0.173	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.879	-0.906	23.649	0.113	0.113	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.027	-0.022	19.691	0.020	0.020	0.000	0.000	0.000	0.000
191	A	197	ALA	0	-0.001	-0.004	19.271	0.031	0.031	0.000	0.000	0.000	0.000
192	A	198	ARG	1	1.023	1.019	19.672	-0.132	-0.132	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.020	-0.036	20.075	0.022	0.022	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.019	0.026	14.468	0.026	0.026	0.000	0.000	0.000	0.000
195	A	201	MET	0	-0.044	-0.009	15.356	0.091	0.091	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.850	0.939	17.107	-0.191	-0.191	0.000	0.000	0.000	0.000
197	A	203	ILE	0	-0.015	-0.002	11.868	0.029	0.029	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.087	-0.036	11.110	0.089	0.089	0.000	0.000	0.000	0.000
199	A	205	TYR	0	-0.022	-0.050	8.721	0.086	0.086	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.914	-0.933	14.288	0.397	0.397	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.848	-0.942	17.150	0.237	0.237	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.066	-0.024	20.247	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.876	-0.950	20.467	0.258	0.258	0.000	0.000	0.000	0.000
204	A	210	ILE	0	-0.040	-0.001	18.369	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.829	-0.904	21.396	0.176	0.176	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.843	0.891	24.769	-0.269	-0.269	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.817	-0.909	20.182	0.285	0.285	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.076	-0.019	22.296	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.885	0.944	23.809	-0.211	-0.211	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.870	-0.925	24.241	0.206	0.206	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.078	-0.032	21.803	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.973	0.996	24.915	-0.132	-0.132	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.949	-0.967	27.785	0.127	0.127	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.027	-0.037	24.563	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	221	ASN	0	0.002	0.005	25.213	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.033	0.043	28.923	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	223	ILE	0	-0.025	-0.024	31.888	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	224	SER	0	-0.079	-0.032	30.070	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.931	-0.974	32.169	0.079	0.079	0.000	0.000	0.000	0.000
220	A	226	SER	0	-0.099	-0.042	34.284	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	227	THR	0	-0.074	-0.042	34.405	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	228	TRP	0	0.083	0.015	29.413	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	229	THR	0	-0.023	-0.015	35.759	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	230	VAL	0	-0.029	-0.008	39.630	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.007	0.004	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.956	0.966	37.369	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.058	0.038	39.772	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	234	PRO	0	0.022	-0.017	42.386	0.002	0.002	0.000	0.000	0.000	0.000
229	A	235	TRP	0	0.055	0.039	41.594	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.034	0.035	38.229	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.064	0.028	38.968	0.001	0.001	0.000	0.000	0.000	0.000
232	A	238	ARG	1	0.885	0.945	40.576	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.018	0.003	36.183	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	240	LEU	0	0.022	0.025	33.460	0.001	0.001	0.000	0.000	0.000	0.000
235	A	241	ILE	0	0.014	0.010	36.423	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	242	VAL	0	-0.007	-0.019	38.269	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	243	GLY	0	0.076	0.038	34.194	0.001	0.001	0.000	0.000	0.000	0.000
238	A	244	CYS	0	-0.053	-0.009	33.166	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	ILE	0	0.006	0.011	35.106	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	246	PHE	0	-0.040	-0.013	28.544	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.023	0.020	31.159	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.011	0.006	32.162	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	249	PHE	0	-0.081	-0.036	35.073	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	250	GLN	0	0.025	0.015	26.976	0.004	0.004	0.000	0.000	0.000	0.000
245	A	251	GLN	0	-0.012	-0.012	27.218	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	252	PHE	0	-0.029	-0.006	32.189	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	253	ILE	0	-0.031	0.000	34.379	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.060	0.008	30.797	0.004	0.004	0.000	0.000	0.000	0.000
249	A	255	ILE	0	0.015	-0.005	25.612	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	256	ASN	0	-0.011	-0.010	25.118	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	257	ALA	0	0.037	0.026	28.503	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	258	VAL	0	-0.034	-0.015	30.655	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	259	ILE	0	0.057	0.112	23.804	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	260	PHE	0	0.069	0.034	27.423	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	261	TYR	0	-0.001	-0.018	28.609	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	262	SER	0	-0.046	-0.087	29.625	0.003	0.003	0.000	0.000	0.000	0.000
257	A	263	SER	0	0.034	0.006	28.043	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	264	SER	0	-0.090	-0.007	30.193	0.001	0.001	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.016	-0.018	33.615	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.021	0.023	29.375	0.003	0.003	0.000	0.000	0.000	0.000
261	A	267	ALA	0	0.026	0.049	33.291	0.000	0.000	0.000	0.000	0.000	0.000
262	A	268	LYS	1	0.946	0.963	35.065	0.043	0.043	0.000	0.000	0.000	0.000
263	A	269	ALA	0	-0.057	-0.020	37.196	0.003	0.003	0.000	0.000	0.000	0.000
264	A	270	GLY	0	-0.096	-0.066	36.594	0.002	0.002	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.093	-0.021	37.538	0.000	0.000	0.000	0.000	0.000	0.000
266	A	272	GLY	0	0.072	0.046	36.864	0.000	0.000	0.000	0.000	0.000	0.000
267	A	273	GLU	-1	-0.808	-0.943	31.445	-0.060	-0.060	0.000	0.000	0.000	0.000
268	A	274	ALA	0	-0.058	0.008	31.208	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	275	ALA	0	0.021	-0.012	30.940	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	276	SER	0	0.098	0.054	29.363	0.004	0.004	0.000	0.000	0.000	0.000
271	A	277	ILE	0	0.013	0.096	24.930	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	278	LEU	0	0.012	-0.019	26.495	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	GLY	0	0.026	0.003	28.503	0.004	0.004	0.000	0.000	0.000	0.000
274	A	280	SER	0	-0.055	-0.083	26.975	0.001	0.001	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.041	0.075	21.924	0.001	0.001	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.084	0.041	23.774	0.003	0.003	0.000	0.000	0.000	0.000
277	A	283	ILE	0	0.035	0.047	25.554	0.007	0.007	0.000	0.000	0.000	0.000
278	A	284	GLY	0	0.019	0.001	23.026	0.008	0.008	0.000	0.000	0.000	0.000
279	A	285	THR	0	-0.074	-0.082	20.412	0.004	0.004	0.000	0.000	0.000	0.000
280	A	286	ILE	0	-0.001	0.011	22.357	0.011	0.011	0.000	0.000	0.000	0.000
281	A	287	ASN	0	-0.013	0.002	20.513	0.020	0.020	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.034	0.018	17.794	0.012	0.012	0.000	0.000	0.000	0.000
283	A	289	LEU	0	-0.003	0.033	20.534	0.018	0.018	0.000	0.000	0.000	0.000
284	A	290	VAL	0	-0.018	-0.011	22.876	0.014	0.014	0.000	0.000	0.000	0.000
285	A	291	THR	0	-0.040	-0.036	19.886	0.008	0.008	0.000	0.000	0.000	0.000
286	A	292	ILE	0	0.036	0.004	17.469	0.022	0.022	0.000	0.000	0.000	0.000
287	A	293	VAL	0	-0.056	-0.025	20.413	0.017	0.017	0.000	0.000	0.000	0.000
288	A	294	ALA	0	0.028	0.007	21.563	0.006	0.006	0.000	0.000	0.000	0.000
289	A	295	ILE	0	-0.069	-0.011	16.765	0.012	0.012	0.000	0.000	0.000	0.000
290	A	296	PHE	0	-0.022	-0.019	19.653	0.014	0.014	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.090	-0.031	23.256	0.002	0.002	0.000	0.000	0.000	0.000
292	A	298	VAL	0	-0.011	0.013	22.696	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	299	ASP	-1	-0.876	-0.948	25.291	0.148	0.148	0.000	0.000	0.000	0.000
294	A	300	LYS	1	0.938	0.963	28.014	-0.082	-0.082	0.000	0.000	0.000	0.000
295	A	301	ILE	0	-0.046	-0.025	31.051	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	302	ASP	-1	-0.861	-0.935	32.703	0.060	0.060	0.000	0.000	0.000	0.000
297	A	303	ARG	1	0.991	1.004	25.754	-0.117	-0.117	0.000	0.000	0.000	0.000
298	A	304	LYS	1	0.971	0.994	31.970	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	305	LYS	1	0.942	0.930	35.331	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	306	LEU	0	0.087	0.052	30.869	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	307	LEU	0	0.078	0.112	31.137	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	308	VAL	0	-0.053	-0.037	34.069	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	309	GLY	0	0.042	-0.004	37.032	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	310	GLY	0	0.062	0.029	33.825	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	311	ASN	0	0.052	0.016	34.629	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	312	ILE	0	-0.032	0.008	36.710	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	313	GLY	0	0.006	-0.009	37.033	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	314	MET	0	-0.027	0.010	32.652	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.011	-0.027	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	316	ALA	0	-0.010	0.009	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	317	SER	0	-0.037	-0.033	36.792	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	318	LEU	0	-0.087	0.034	37.699	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	319	LEU	0	0.104	0.019	40.097	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	320	ILE	0	-0.081	0.002	40.276	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	321	MET	0	0.012	0.004	36.597	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	322	ALA	0	-0.024	-0.024	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	ILE	0	0.058	0.018	44.321	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	324	LEU	0	-0.119	-0.037	41.231	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	325	ILE	0	0.057	0.019	42.366	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	326	TRP	0	0.008	0.033	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	327	THR	0	-0.040	-0.025	49.008	0.000	0.000	0.000	0.000	0.000	0.000
322	A	328	ILE	0	-0.045	-0.033	48.090	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	329	GLY	0	0.037	0.014	47.366	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	330	ILE	0	-0.058	-0.043	41.996	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	331	ALA	0	0.076	0.058	42.470	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	332	SER	0	0.021	-0.016	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	333	SER	0	-0.031	-0.011	42.140	0.000	0.000	0.000	0.000	0.000	0.000
328	A	334	ALA	0	0.096	0.040	38.471	0.001	0.001	0.000	0.000	0.000	0.000
329	A	335	TRP	0	0.022	0.041	36.438	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	336	ILE	0	-0.005	-0.051	37.183	0.000	0.000	0.000	0.000	0.000	0.000
331	A	337	ILE	0	0.071	0.035	36.001	0.003	0.003	0.000	0.000	0.000	0.000
332	A	338	ILE	0	0.024	0.011	31.504	0.000	0.000	0.000	0.000	0.000	0.000
333	A	339	VAL	0	-0.075	-0.019	33.199	0.002	0.002	0.000	0.000	0.000	0.000
334	A	340	CYS	0	-0.043	-0.011	34.489	0.003	0.003	0.000	0.000	0.000	0.000
335	A	341	LEU	0	0.006	0.017	30.180	0.004	0.004	0.000	0.000	0.000	0.000
336	A	342	SER	0	0.031	-0.016	30.534	0.003	0.003	0.000	0.000	0.000	0.000
337	A	343	LEU	0	-0.058	-0.018	30.981	0.004	0.004	0.000	0.000	0.000	0.000
338	A	344	PHE	0	0.043	0.045	31.754	0.004	0.004	0.000	0.000	0.000	0.000
339	A	345	ILE	0	0.005	-0.034	26.991	0.004	0.004	0.000	0.000	0.000	0.000
340	A	346	VAL	0	0.007	0.009	28.219	0.004	0.004	0.000	0.000	0.000	0.000
341	A	347	PHE	0	-0.060	-0.019	29.843	0.007	0.007	0.000	0.000	0.000	0.000
342	A	348	PHE	0	0.012	-0.006	26.615	0.006	0.006	0.000	0.000	0.000	0.000
343	A	349	GLY	0	-0.027	-0.033	26.289	0.006	0.006	0.000	0.000	0.000	0.000
344	A	350	ILE	0	-0.053	-0.012	26.378	0.008	0.008	0.000	0.000	0.000	0.000
345	A	351	SER	0	-0.151	-0.137	28.505	0.007	0.007	0.000	0.000	0.000	0.000
346	A	352	TRP	0	-0.006	-0.007	27.798	0.007	0.007	0.000	0.000	0.000	0.000
347	A	353	GLY	0	-0.006	0.020	25.438	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.020	0.009	22.273	0.001	0.001	0.000	0.000	0.000	0.000
349	A	355	VAL	0	0.034	0.010	23.923	0.008	0.008	0.000	0.000	0.000	0.000
350	A	356	LEU	0	0.009	-0.001	26.773	0.005	0.005	0.000	0.000	0.000	0.000
351	A	357	TRP	0	-0.010	-0.014	23.686	0.008	0.008	0.000	0.000	0.000	0.000
352	A	358	VAL	0	-0.026	-0.009	22.385	0.008	0.008	0.000	0.000	0.000	0.000
353	A	359	MET	0	0.012	0.021	24.936	0.004	0.004	0.000	0.000	0.000	0.000
354	A	360	LEU	0	0.021	-0.003	27.991	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	361	PRO	0	-0.134	-0.067	24.224	0.000	0.000	0.000	0.000	0.000	0.000
356	A	362	GLU	-1	-0.862	-0.917	26.696	0.124	0.124	0.000	0.000	0.000	0.000
357	A	363	LEU	0	-0.033	0.010	29.445	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	364	PHE	0	-0.039	-0.034	30.483	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	365	PRO	0	-0.001	-0.002	31.680	0.006	0.006	0.000	0.000	0.000	0.000
360	A	366	MET	0	0.014	0.013	28.590	0.002	0.002	0.000	0.000	0.000	0.000
361	A	367	ARG	1	0.969	0.975	29.056	-0.101	-0.101	0.000	0.000	0.000	0.000
362	A	368	ALA	0	0.038	0.043	30.664	0.001	0.001	0.000	0.000	0.000	0.000
363	A	369	ARG	1	0.941	0.958	25.239	-0.128	-0.128	0.000	0.000	0.000	0.000
364	A	370	GLY	0	0.002	-0.009	27.002	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	371	ALA	0	0.026	0.022	27.912	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	372	ALA	0	0.043	0.006	31.023	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	373	THR	0	0.035	0.015	25.402	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	374	GLY	0	0.043	0.024	26.830	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	375	ILE	0	-0.007	-0.014	27.700	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	376	SER	0	-0.028	-0.036	29.717	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	377	ALA	0	0.051	0.008	26.343	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	378	LEU	0	-0.016	0.014	28.387	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	379	VAL	0	0.007	-0.005	30.698	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	380	LEU	0	0.009	0.009	26.647	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	381	ASN	0	-0.059	-0.053	26.078	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	382	ILE	0	0.042	0.037	29.928	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	383	GLY	0	0.025	0.007	33.311	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	384	THR	0	-0.050	-0.046	27.962	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	385	LEU	0	0.000	-0.004	31.149	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	386	ILE	0	-0.019	0.003	32.793	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	387	VAL	0	-0.006	-0.018	33.280	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	388	SER	0	0.022	-0.060	32.068	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	389	LEU	0	-0.032	0.029	33.823	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	390	PHE	0	-0.060	-0.008	36.937	0.000	0.000	0.000	0.000	0.000	0.000
385	A	391	PHE	0	-0.002	-0.006	36.872	0.000	0.000	0.000	0.000	0.000	0.000
386	A	392	PRO	0	0.035	0.010	34.702	0.000	0.000	0.000	0.000	0.000	0.000
387	A	393	ILE	0	-0.013	0.014	37.910	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	394	LEU	0	-0.063	-0.017	40.933	0.001	0.001	0.000	0.000	0.000	0.000
389	A	395	SER	0	-0.036	-0.029	39.452	0.001	0.001	0.000	0.000	0.000	0.000
390	A	396	ASP	-1	-0.970	-0.974	41.547	-0.031	-0.031	0.000	0.000	0.000	0.000
391	A	397	ALA	0	-0.036	-0.008	43.939	0.001	0.001	0.000	0.000	0.000	0.000
392	A	398	LEU	0	0.016	-0.003	46.275	0.000	0.000	0.000	0.000	0.000	0.000
393	A	399	SER	0	-0.062	-0.019	46.007	0.001	0.001	0.000	0.000	0.000	0.000
394	A	400	THR	0	-0.086	-0.034	43.014	0.001	0.001	0.000	0.000	0.000	0.000
395	A	401	GLU	-1	-0.836	-0.923	43.764	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	402	TRP	0	0.059	-0.026	44.320	0.001	0.001	0.000	0.000	0.000	0.000
397	A	403	VAL	0	0.083	0.086	37.852	0.001	0.001	0.000	0.000	0.000	0.000
398	A	404	PHE	0	-0.012	-0.019	35.923	0.003	0.003	0.000	0.000	0.000	0.000
399	A	405	LEU	0	0.104	0.047	40.614	0.002	0.002	0.000	0.000	0.000	0.000
400	A	406	ILE	0	-0.044	-0.014	42.040	0.002	0.002	0.000	0.000	0.000	0.000
401	A	407	PHE	0	-0.001	-0.040	34.690	0.002	0.002	0.000	0.000	0.000	0.000
402	A	408	ALA	0	0.024	0.006	39.433	0.003	0.003	0.000	0.000	0.000	0.000
403	A	409	PHE	0	0.067	-0.024	41.696	0.003	0.003	0.000	0.000	0.000	0.000
404	A	410	ILE	0	-0.077	0.000	38.249	0.003	0.003	0.000	0.000	0.000	0.000
405	A	411	GLY	0	0.084	-0.003	38.016	0.003	0.003	0.000	0.000	0.000	0.000
406	A	412	VAL	0	-0.014	0.020	38.857	0.003	0.003	0.000	0.000	0.000	0.000
407	A	413	LEU	0	-0.049	-0.023	42.421	0.003	0.003	0.000	0.000	0.000	0.000
408	A	414	ALA	0	0.007	0.013	37.093	0.002	0.002	0.000	0.000	0.000	0.000
409	A	415	MET	0	0.013	0.031	38.515	0.004	0.004	0.000	0.000	0.000	0.000
410	A	416	ILE	0	-0.102	-0.048	40.880	0.002	0.002	0.000	0.000	0.000	0.000
411	A	417	PHE	0	-0.019	-0.029	35.957	0.002	0.002	0.000	0.000	0.000	0.000
412	A	418	VAL	0	0.034	0.019	36.755	0.003	0.003	0.000	0.000	0.000	0.000
413	A	419	ILE	0	-0.032	-0.026	39.574	0.003	0.003	0.000	0.000	0.000	0.000
414	A	420	LYS	1	0.922	0.971	42.398	-0.023	-0.023	0.000	0.000	0.000	0.000
415	A	421	PHE	0	-0.084	-0.022	40.450	0.000	0.000	0.000	0.000	0.000	0.000
416	A	422	LEU	0	0.011	0.003	34.221	0.002	0.002	0.000	0.000	0.000	0.000
417	A	423	PRO	0	-0.016	0.019	37.321	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	424	GLU	-1	-0.794	-0.905	33.945	0.073	0.073	0.000	0.000	0.000	0.000
419	A	425	THR	0	-0.043	-0.040	30.685	0.001	0.001	0.000	0.000	0.000	0.000
420	A	426	ARG	1	0.882	0.946	32.351	-0.078	-0.078	0.000	0.000	0.000	0.000
421	A	427	GLY	0	-0.005	0.005	33.891	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)