FMO DATABASE

FMODB ID: 4J5YN

Calculation Name: 5TLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TLC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GRC7

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	441
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7905358.678329
FMO2-HF: Nuclear repulsion	7738411.309317
FMO2-HF: Total energy	-166947.369013
FMO2-MP2: Total energy	-167444.828378

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-22.088	-17.372	12.354	-5.568	-11.505	-0.052

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.052

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	8	HIS	0	0.001	0.005	3.869	-1.975	-0.852	-0.009	-0.438	-0.676	0.000
4	A	9	LEU	0	-0.012	-0.011	6.507	0.160	0.160	0.000	0.000	0.000	0.000
5	A	10	ALA	0	0.013	0.004	9.092	0.197	0.197	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.018	0.012	12.746	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	12	PHE	0	-0.032	-0.028	16.272	0.050	0.050	0.000	0.000	0.000	0.000
8	A	13	PHE	0	0.023	-0.012	19.734	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.038	0.015	23.274	0.023	0.023	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.006	0.008	26.843	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.023	-0.009	28.512	0.002	0.002	0.000	0.000	0.000	0.000
12	A	17	ASN	0	-0.048	-0.019	29.823	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	18	VAL	0	-0.011	0.005	29.572	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	19	THR	0	-0.002	-0.001	23.503	0.014	0.014	0.000	0.000	0.000	0.000
15	A	20	HIS	0	0.048	0.040	22.014	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.087	0.053	26.351	0.001	0.001	0.000	0.000	0.000	0.000
17	A	22	HIS	0	0.029	0.019	28.171	0.006	0.006	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.015	0.011	31.386	0.003	0.003	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.003	-0.007	28.279	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	25	TRP	0	0.018	0.005	30.108	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.855	0.931	32.775	0.046	0.046	0.000	0.000	0.000	0.000
22	A	27	HIS	0	0.036	0.024	27.967	0.004	0.004	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.010	-0.012	32.260	0.004	0.004	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.006	0.005	29.854	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.047	-0.015	29.265	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.030	-0.023	29.668	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.008	-0.023	31.118	0.008	0.008	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.028	0.024	31.069	0.007	0.007	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.058	0.048	29.819	0.007	0.007	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.021	0.023	30.958	0.010	0.010	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.069	-0.044	31.774	0.002	0.002	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.075	0.023	30.107	0.002	0.002	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.840	-0.920	28.532	0.028	0.028	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.044	0.031	27.176	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.032	-0.009	24.875	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.819	0.894	23.641	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	42	GLN	0	-0.069	-0.038	23.335	0.017	0.017	0.000	0.000	0.000	0.000
38	A	43	ILE	0	0.023	0.013	20.238	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.038	0.016	19.114	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.896	0.935	18.105	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.045	-0.035	17.785	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.013	0.004	14.673	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.777	-0.862	13.434	0.301	0.301	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.700	0.811	13.841	0.280	0.280	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.009	-0.007	12.312	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.806	0.894	8.471	-0.273	-0.273	0.000	0.000	0.000	0.000
47	A	52	PHE	0	-0.008	0.011	8.722	0.195	0.195	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.734	-0.820	7.858	0.761	0.761	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.025	-0.018	10.560	0.054	0.054	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.012	0.023	14.067	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.038	-0.029	17.259	0.032	0.032	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.013	0.022	20.105	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.026	0.002	23.661	0.021	0.021	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.903	-0.971	25.670	0.102	0.102	0.000	0.000	0.000	0.000
55	A	60	GLY	0	-0.005	-0.010	29.226	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.073	-0.019	32.427	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.011	-0.011	35.681	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.029	0.017	36.571	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.838	-0.903	34.035	0.045	0.045	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.796	-0.882	38.607	0.038	0.038	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.008	-0.025	38.296	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.017	-0.035	35.374	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.017	0.011	41.109	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.915	-0.932	44.948	0.027	0.027	0.000	0.000	0.000	0.000
65	A	70	ASN	0	-0.061	-0.034	45.945	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.034	0.011	43.443	0.002	0.002	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.894	-0.948	44.238	0.009	0.009	0.000	0.000	0.000	0.000
68	A	73	THR	0	-0.011	-0.021	41.429	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.006	0.003	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.034	-0.031	39.483	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.031	0.000	41.674	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.052	-0.019	39.847	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.004	0.009	36.284	0.004	0.004	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.047	0.003	35.204	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	GLN	0	-0.039	-0.028	29.126	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.040	0.015	33.062	0.004	0.004	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.032	-0.003	34.423	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.057	-0.033	33.914	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.036	0.010	32.421	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.062	-0.017	31.170	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.724	-0.821	31.281	0.119	0.119	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.059	0.019	26.638	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.056	-0.045	27.251	0.015	0.015	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.052	-0.061	28.087	0.007	0.007	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.003	0.018	25.941	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.039	0.009	22.175	0.001	0.001	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.016	-0.016	24.672	0.013	0.013	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.082	-0.043	26.867	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	94	MET	0	-0.046	-0.008	21.908	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.013	0.016	22.184	0.008	0.008	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.030	-0.006	23.264	0.011	0.011	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.075	-0.028	23.318	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.009	-0.008	18.681	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	99	GLN	0	-0.028	-0.016	17.331	0.044	0.044	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.811	0.912	12.912	-0.564	-0.564	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.044	0.034	13.942	0.087	0.087	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.045	0.031	14.090	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.035	-0.018	15.682	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.051	0.024	18.861	0.035	0.035	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.012	0.008	20.890	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	106	THR	0	-0.009	-0.006	24.180	0.023	0.023	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.026	0.013	25.673	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.038	0.020	28.335	0.015	0.015	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.020	-0.032	29.235	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.068	-0.029	31.932	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	111	TYR	0	-0.003	-0.015	34.059	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	112	TYR	0	0.032	0.027	33.034	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.003	-0.002	34.818	0.006	0.006	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.038	0.000	32.636	0.004	0.004	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.012	-0.029	32.594	0.011	0.011	0.000	0.000	0.000	0.000
111	A	116	HIS	0	0.003	0.011	33.305	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.063	0.032	28.442	0.004	0.004	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.026	0.014	28.995	0.011	0.011	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.966	0.996	29.366	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.007	0.018	28.589	0.005	0.005	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.041	0.016	24.364	0.006	0.006	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.048	0.028	25.620	0.019	0.019	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.062	-0.046	27.297	0.004	0.004	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.009	0.000	24.870	0.003	0.003	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.740	-0.829	21.042	0.420	0.420	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.084	-0.058	23.319	0.030	0.030	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.076	-0.039	25.584	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.029	-0.016	21.182	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.878	-0.919	20.278	0.467	0.467	0.000	0.000	0.000	0.000
125	A	130	GLY	0	-0.007	0.005	19.222	0.054	0.054	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.820	0.890	16.167	-0.312	-0.312	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.016	-0.003	18.013	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.009	-0.013	17.842	0.033	0.033	0.000	0.000	0.000	0.000
129	A	134	TRP	0	-0.033	-0.029	19.974	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.013	-0.018	21.293	0.033	0.033	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.015	0.006	22.445	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.028	0.022	24.982	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	THR	0	0.022	0.001	27.601	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	SER	0	0.033	0.027	30.748	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.003	-0.001	32.527	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	ASN	0	0.013	0.020	35.556	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.771	-0.867	37.403	0.056	0.056	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.004	-0.025	39.245	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.831	-0.889	34.029	0.090	0.090	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.018	-0.015	38.766	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.816	0.888	40.891	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.049	-0.024	39.840	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.059	-0.032	37.074	0.002	0.002	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.040	-0.004	41.990	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.086	-0.044	40.751	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.875	-0.943	43.784	0.064	0.064	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.998	-0.994	42.037	0.092	0.092	0.000	0.000	0.000	0.000
148	A	153	HIS	0	0.040	0.007	39.052	0.007	0.007	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.038	-0.008	38.448	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.827	-0.928	38.691	0.090	0.090	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.036	-0.029	30.955	0.008	0.008	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.807	-0.911	33.046	0.144	0.144	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.002	0.004	33.654	0.008	0.008	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.877	0.933	33.702	-0.103	-0.103	0.000	0.000	0.000	0.000
155	A	160	TYR	0	0.025	0.012	26.910	0.012	0.012	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.857	-0.919	30.992	0.155	0.155	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.857	0.918	33.381	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.029	0.005	29.333	0.003	0.003	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.756	-0.854	28.490	0.225	0.225	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.759	-0.874	30.108	0.145	0.145	0.000	0.000	0.000	0.000
161	A	166	PHE	0	-0.008	-0.011	30.085	0.003	0.003	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.038	0.019	24.557	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.806	-0.876	28.038	0.205	0.205	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.063	-0.027	30.027	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	VAL	0	-0.029	-0.011	27.115	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.943	0.964	21.448	-0.361	-0.361	0.000	0.000	0.000	0.000
167	A	172	LYS	1	0.836	0.921	27.809	-0.182	-0.182	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.020	-0.012	31.314	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	174	TRP	0	-0.011	-0.002	23.425	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	175	SER	0	0.017	0.009	28.208	0.020	0.020	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.083	-0.041	30.019	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	177	TRP	0	-0.040	-0.023	31.394	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.033	-0.005	29.773	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.745	-0.850	25.549	0.326	0.326	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.886	-0.933	28.727	0.244	0.244	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.044	0.000	31.328	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.019	-0.015	31.990	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.019	0.007	33.689	0.004	0.004	0.000	0.000	0.000	0.000
179	A	184	LEU	0	0.035	-0.008	33.991	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.802	-0.875	37.579	0.110	0.110	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.933	0.947	38.579	-0.123	-0.123	0.000	0.000	0.000	0.000
182	A	187	VAL	0	-0.034	-0.003	42.777	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.021	-0.022	44.442	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.019	0.001	44.953	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.860	0.922	41.587	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.018	0.000	37.602	0.005	0.005	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.040	0.016	37.989	0.008	0.008	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.819	-0.901	38.049	0.141	0.141	0.000	0.000	0.000	0.000
189	A	194	PRO	0	-0.011	-0.021	39.022	0.005	0.005	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.890	0.946	40.063	-0.128	-0.128	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.792	0.897	32.488	-0.210	-0.210	0.000	0.000	0.000	0.000
192	A	197	VAL	0	0.014	0.011	35.363	0.009	0.009	0.000	0.000	0.000	0.000
193	A	198	GLN	0	-0.041	-0.013	36.720	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	199	TYR	0	-0.050	-0.043	37.448	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.035	0.030	34.874	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.088	-0.055	37.455	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	202	HIS	0	0.016	0.023	35.149	0.003	0.003	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.953	0.958	38.471	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	204	GLY	0	-0.002	0.014	38.752	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.896	0.965	38.718	-0.122	-0.122	0.000	0.000	0.000	0.000
201	A	206	TRP	0	0.013	-0.008	36.210	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.009	0.022	34.709	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.040	-0.043	38.893	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.017	-0.003	35.635	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.936	0.979	38.877	-0.109	-0.109	0.000	0.000	0.000	0.000
206	A	211	GLY	0	0.005	-0.001	40.299	0.002	0.002	0.000	0.000	0.000	0.000
207	A	212	PRO	0	0.051	0.025	36.855	0.005	0.005	0.000	0.000	0.000	0.000
208	A	213	LEU	0	0.015	0.009	30.681	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	214	GLN	0	-0.042	-0.011	34.943	0.003	0.003	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.011	-0.007	29.895	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.017	0.010	29.954	0.002	0.002	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.778	0.846	24.462	-0.329	-0.329	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.014	-0.023	22.229	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.864	0.888	17.380	-0.550	-0.550	0.000	0.000	0.000	0.000
215	A	220	GLN	0	0.032	0.036	16.868	0.100	0.100	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.005	0.018	19.579	0.025	0.025	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.852	-0.931	21.000	0.300	0.300	0.000	0.000	0.000	0.000
218	A	223	PRO	0	0.016	0.012	20.105	0.045	0.045	0.000	0.000	0.000	0.000
219	A	224	VAL	0	-0.011	0.012	14.843	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.037	-0.023	18.176	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.033	0.023	15.820	0.032	0.032	0.000	0.000	0.000	0.000
222	A	227	GLN	0	0.020	-0.004	18.601	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.060	0.040	19.132	0.012	0.012	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.021	0.008	21.253	0.007	0.007	0.000	0.000	0.000	0.000
225	A	230	LEU	0	0.029	0.010	22.549	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	231	SER	0	0.023	0.030	24.298	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	232	PRO	0	0.048	-0.002	26.390	0.014	0.014	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.717	0.858	27.415	-0.166	-0.166	0.000	0.000	0.000	0.000
229	A	234	GLY	0	0.045	0.024	26.019	0.010	0.010	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.803	0.884	21.975	-0.176	-0.176	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.912	0.956	22.963	-0.148	-0.148	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.068	-0.029	24.737	0.014	0.014	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.021	-0.004	19.707	0.013	0.013	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.051	0.032	20.037	0.030	0.030	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.795	0.880	20.777	-0.207	-0.207	0.000	0.000	0.000	0.000
236	A	241	TRP	0	-0.052	-0.051	21.680	0.016	0.016	0.000	0.000	0.000	0.000
237	A	242	ALA	0	-0.008	0.015	17.655	0.009	0.009	0.000	0.000	0.000	0.000
238	A	243	GLU	-1	-0.777	-0.833	15.302	0.503	0.503	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.033	0.023	13.094	0.077	0.077	0.000	0.000	0.000	0.000
240	A	245	VAL	0	-0.044	-0.033	13.932	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	246	PHE	0	-0.005	0.009	14.799	0.012	0.012	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.035	0.010	16.544	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	248	VAL	0	0.022	0.004	18.101	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	249	SER	0	-0.019	-0.020	19.089	0.025	0.025	0.000	0.000	0.000	0.000
245	A	250	PRO	0	0.032	0.029	20.302	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	ASN	0	-0.024	-0.038	20.518	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.089	0.040	15.323	0.028	0.028	0.000	0.000	0.000	0.000
248	A	253	ASP	-1	-0.878	-0.921	18.096	0.122	0.122	0.000	0.000	0.000	0.000
249	A	254	ILE	0	-0.014	-0.016	20.588	0.028	0.028	0.000	0.000	0.000	0.000
250	A	255	MET	0	-0.042	0.003	15.789	0.027	0.027	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.915	0.962	15.840	-0.178	-0.178	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.039	-0.009	17.129	0.033	0.033	0.000	0.000	0.000	0.000
253	A	258	VAL	0	0.004	-0.005	18.235	0.017	0.017	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.013	-0.020	9.330	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.006	-0.019	15.763	0.037	0.037	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.837	-0.889	17.354	0.240	0.240	0.000	0.000	0.000	0.000
257	A	262	ILE	0	-0.003	-0.005	16.115	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.812	0.902	10.061	-0.937	-0.937	0.000	0.000	0.000	0.000
259	A	264	ALA	0	0.001	0.003	16.316	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	265	HIS	0	-0.057	-0.046	19.871	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.024	-0.005	16.205	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	267	ALA	0	0.003	0.012	18.540	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	268	ALA	0	-0.053	-0.030	19.972	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	269	ALA	0	-0.077	-0.027	21.952	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	270	GLY	0	-0.035	-0.013	23.065	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.786	0.885	17.164	-0.439	-0.439	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.807	-0.917	13.789	0.713	0.713	0.000	0.000	0.000	0.000
268	A	273	PRO	0	-0.018	-0.010	14.350	0.020	0.020	0.000	0.000	0.000	0.000
269	A	274	GLU	-1	-0.810	-0.915	7.913	1.359	1.359	0.000	0.000	0.000	0.000
270	A	275	GLN	0	-0.083	-0.042	10.048	0.004	0.004	0.000	0.000	0.000	0.000
271	A	276	THR	0	-0.035	-0.030	12.098	-0.078	-0.078	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.821	0.924	6.892	-1.247	-1.247	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.025	-0.018	10.427	-0.136	-0.136	0.000	0.000	0.000	0.000
274	A	279	PHE	0	0.005	0.002	10.003	0.093	0.093	0.000	0.000	0.000	0.000
275	A	280	THR	0	-0.001	-0.015	12.395	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	281	ALA	0	-0.007	-0.001	14.590	-0.053	-0.053	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.015	-0.003	14.554	0.005	0.005	0.000	0.000	0.000	0.000
278	A	283	MET	0	-0.020	0.002	17.583	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	284	PRO	0	-0.009	0.008	16.328	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	VAL	0	-0.024	-0.017	19.305	0.022	0.022	0.000	0.000	0.000	0.000
281	A	286	LEU	0	0.045	0.035	17.544	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	287	GLY	0	0.034	0.001	21.637	0.048	0.048	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.878	-0.937	22.972	-0.335	-0.335	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.016	-0.004	24.659	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	290	GLU	-1	-0.742	-0.841	23.356	-0.250	-0.250	0.000	0.000	0.000	0.000
286	A	291	GLN	0	-0.091	-0.045	25.237	0.011	0.011	0.000	0.000	0.000	0.000
287	A	292	VAL	0	0.061	0.028	27.132	0.015	0.015	0.000	0.000	0.000	0.000
288	A	293	ALA	0	-0.015	0.012	23.518	0.015	0.015	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.818	0.880	25.502	0.228	0.228	0.000	0.000	0.000	0.000
290	A	295	GLU	-1	-0.844	-0.908	27.941	-0.150	-0.150	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.746	0.820	23.618	0.246	0.246	0.000	0.000	0.000	0.000
292	A	297	LEU	0	-0.020	0.002	25.011	0.010	0.010	0.000	0.000	0.000	0.000
293	A	298	GLU	-1	-0.947	-0.974	27.945	-0.091	-0.091	0.000	0.000	0.000	0.000
294	A	299	TYR	0	0.024	0.011	30.659	0.013	0.013	0.000	0.000	0.000	0.000
295	A	300	LEU	0	0.019	0.018	26.368	0.012	0.012	0.000	0.000	0.000	0.000
296	A	301	ASN	0	0.031	0.001	28.473	0.014	0.014	0.000	0.000	0.000	0.000
297	A	302	SER	0	-0.068	-0.033	31.858	0.012	0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.039	-0.002	31.745	0.007	0.007	0.000	0.000	0.000	0.000
299	A	304	VAL	0	-0.035	-0.004	32.254	0.007	0.007	0.000	0.000	0.000	0.000
300	A	305	HIS	0	0.035	0.020	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.007	-0.015	38.093	0.003	0.003	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.853	-0.929	39.147	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	308	VAL	0	0.009	0.028	35.926	0.005	0.005	0.000	0.000	0.000	0.000
304	A	309	GLY	0	0.019	0.010	34.786	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	LEU	0	0.012	-0.003	35.688	0.005	0.005	0.000	0.000	0.000	0.000
306	A	311	SER	0	-0.031	-0.015	38.484	0.005	0.005	0.000	0.000	0.000	0.000
307	A	312	THR	0	0.018	0.003	31.882	0.005	0.005	0.000	0.000	0.000	0.000
308	A	313	LEU	0	-0.018	0.007	34.202	0.007	0.007	0.000	0.000	0.000	0.000
309	A	314	SER	0	-0.063	-0.032	35.415	0.005	0.005	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.023	-0.030	35.753	0.006	0.006	0.000	0.000	0.000	0.000
311	A	316	HIS	0	-0.005	-0.002	30.046	0.005	0.005	0.000	0.000	0.000	0.000
312	A	317	SER	0	-0.057	-0.059	33.728	0.006	0.006	0.000	0.000	0.000	0.000
313	A	318	GLY	0	-0.047	-0.013	36.104	0.002	0.002	0.000	0.000	0.000	0.000
314	A	319	LEU	0	-0.020	-0.016	38.572	0.000	0.000	0.000	0.000	0.000	0.000
315	A	320	ASN	0	0.040	0.037	41.350	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	LEU	0	-0.031	-0.022	39.868	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	322	SER	0	0.023	0.008	43.898	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	LYS	1	0.808	0.903	46.254	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	324	TYR	0	-0.060	-0.059	45.798	0.000	0.000	0.000	0.000	0.000	0.000
320	A	325	PRO	0	0.028	0.032	47.748	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	326	LEU	0	0.032	0.008	43.946	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.910	-0.962	45.353	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	328	THR	0	-0.041	-0.033	46.804	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	329	LYS	1	0.788	0.891	45.268	0.002	0.002	0.000	0.000	0.000	0.000
325	A	330	PHE	0	0.073	0.030	40.320	0.003	0.003	0.000	0.000	0.000	0.000
326	A	331	SER	0	-0.062	-0.076	43.704	0.003	0.003	0.000	0.000	0.000	0.000
327	A	332	ASP	-1	-0.818	-0.892	45.662	0.003	0.003	0.000	0.000	0.000	0.000
328	A	333	ILE	0	0.008	0.001	43.894	0.002	0.002	0.000	0.000	0.000	0.000
329	A	334	VAL	0	-0.101	-0.036	43.257	0.003	0.003	0.000	0.000	0.000	0.000
330	A	335	ALA	0	-0.018	-0.002	46.291	0.000	0.000	0.000	0.000	0.000	0.000
331	A	336	ASP	-1	-0.854	-0.888	49.663	0.018	0.018	0.000	0.000	0.000	0.000
332	A	337	LEU	0	-0.039	-0.011	46.551	0.002	0.002	0.000	0.000	0.000	0.000
333	A	338	GLY	0	0.001	0.000	48.216	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	ASP	-1	-0.793	-0.907	44.938	0.031	0.031	0.000	0.000	0.000	0.000
335	A	340	ARG	1	0.882	0.942	43.190	-0.047	-0.047	0.000	0.000	0.000	0.000
336	A	341	HIS	0	-0.094	-0.057	43.473	0.005	0.005	0.000	0.000	0.000	0.000
337	A	342	VAL	0	0.086	0.054	41.603	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	PRO	0	0.025	0.025	37.294	0.002	0.002	0.000	0.000	0.000	0.000
339	A	344	THR	0	0.030	-0.003	35.272	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	345	MET	0	-0.028	0.010	31.322	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	346	LEU	0	0.078	0.033	33.600	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	347	GLN	0	-0.066	-0.030	36.233	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	348	MET	0	-0.033	-0.016	30.764	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	349	PHE	0	-0.011	0.008	30.720	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	350	SER	0	0.020	-0.010	33.238	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	351	ALA	0	0.003	0.009	35.340	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	352	VAL	0	-0.015	-0.015	29.135	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	353	ALA	0	0.000	0.006	32.255	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	354	GLY	0	0.020	0.013	33.174	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	355	GLY	0	-0.034	-0.008	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	356	GLY	0	-0.028	-0.013	35.080	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	357	ALA	0	-0.057	-0.027	38.365	0.002	0.002	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.753	-0.864	39.899	0.000	0.000	0.000	0.000	0.000	0.000
354	A	359	LEU	0	-0.030	-0.014	36.719	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	360	THR	0	0.015	0.010	41.382	0.003	0.003	0.000	0.000	0.000	0.000
356	A	361	LEU	0	0.019	0.011	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	362	ALA	0	0.021	0.013	40.842	0.001	0.001	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.762	-0.857	37.749	-0.041	-0.041	0.000	0.000	0.000	0.000
359	A	364	LEU	0	-0.042	0.001	36.272	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	365	GLY	0	0.056	0.020	35.907	0.002	0.002	0.000	0.000	0.000	0.000
361	A	366	ARG	1	0.809	0.881	33.554	0.050	0.050	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.799	0.879	32.810	0.031	0.031	0.000	0.000	0.000	0.000
363	A	368	TYR	0	-0.033	-0.016	30.627	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	369	GLY	0	0.054	0.008	30.595	0.002	0.002	0.000	0.000	0.000	0.000
365	A	370	THR	0	-0.097	-0.044	28.527	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	371	ASN	0	-0.055	-0.052	25.161	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	372	VAL	0	0.018	0.016	25.731	0.005	0.005	0.000	0.000	0.000	0.000
368	A	373	GLY	0	0.057	0.042	27.960	0.013	0.013	0.000	0.000	0.000	0.000
369	A	374	PHE	0	-0.076	-0.057	24.861	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.005	0.005	20.500	0.013	0.013	0.000	0.000	0.000	0.000
371	A	376	PRO	0	-0.012	0.007	18.747	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	377	GLN	0	0.018	0.009	20.500	-0.021	-0.021	0.000	0.000	0.000	0.000
373	A	378	TRP	0	-0.050	-0.034	13.544	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.041	0.026	20.338	-0.029	-0.029	0.000	0.000	0.000	0.000
375	A	380	GLY	0	0.011	-0.003	20.056	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	381	THR	0	-0.030	-0.033	20.132	0.011	0.011	0.000	0.000	0.000	0.000
377	A	382	ALA	0	0.024	0.019	16.675	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	383	GLU	-1	-0.809	-0.909	14.547	-1.183	-1.183	0.000	0.000	0.000	0.000
379	A	384	GLN	0	0.014	-0.005	15.035	-0.059	-0.059	0.000	0.000	0.000	0.000
380	A	385	ILE	0	0.001	0.017	14.050	0.033	0.033	0.000	0.000	0.000	0.000
381	A	386	ALA	0	0.045	0.024	11.032	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	387	ASP	-1	-0.827	-0.901	10.959	-0.871	-0.871	0.000	0.000	0.000	0.000
383	A	388	GLN	0	-0.046	0.001	12.734	0.076	0.076	0.000	0.000	0.000	0.000
384	A	389	LEU	0	0.012	0.007	9.378	0.129	0.129	0.000	0.000	0.000	0.000
385	A	390	ILE	0	0.016	0.016	7.173	0.173	0.173	0.000	0.000	0.000	0.000
386	A	391	SER	0	-0.020	-0.026	8.865	0.365	0.365	0.000	0.000	0.000	0.000
387	A	392	HIS	0	-0.049	-0.042	11.914	0.182	0.182	0.000	0.000	0.000	0.000
388	A	393	PHE	0	-0.015	0.001	2.988	-1.749	-0.541	0.513	-0.739	-0.982	0.008
389	A	394	GLU	-1	-0.916	-0.962	7.821	-0.196	-0.196	0.000	0.000	0.000	0.000
390	A	395	ALA	0	-0.076	-0.023	9.566	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	396	GLY	0	0.022	0.007	11.072	-0.076	-0.076	0.000	0.000	0.000	0.000
392	A	397	ALA	0	-0.048	-0.034	12.038	-0.061	-0.061	0.000	0.000	0.000	0.000
393	A	398	ALA	0	-0.013	-0.022	10.848	-0.097	-0.097	0.000	0.000	0.000	0.000
394	A	399	ASP	-1	-0.757	-0.833	6.638	1.503	1.503	0.000	0.000	0.000	0.000
395	A	400	GLY	0	0.040	0.008	6.018	0.144	0.144	0.000	0.000	0.000	0.000
396	A	401	PHE	0	-0.017	-0.014	8.485	0.072	0.072	0.000	0.000	0.000	0.000
397	A	402	ILE	0	-0.046	-0.016	11.620	-0.044	-0.044	0.000	0.000	0.000	0.000
398	A	403	ILE	0	0.029	0.011	12.498	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	404	SER	0	-0.008	-0.022	15.858	0.027	0.027	0.000	0.000	0.000	0.000
400	A	405	PRO	0	-0.018	-0.016	19.684	-0.033	-0.033	0.000	0.000	0.000	0.000
401	A	406	ALA	0	0.043	0.013	21.480	0.020	0.020	0.000	0.000	0.000	0.000
402	A	407	TYR	0	-0.070	-0.069	24.009	0.025	0.025	0.000	0.000	0.000	0.000
403	A	408	LEU	0	0.001	0.025	22.327	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	409	PRO	0	0.039	-0.004	23.759	0.009	0.009	0.000	0.000	0.000	0.000
405	A	410	GLY	0	0.035	0.008	22.469	-0.015	-0.015	0.000	0.000	0.000	0.000
406	A	411	ILE	0	-0.015	0.022	19.849	-0.022	-0.022	0.000	0.000	0.000	0.000
407	A	412	TYR	0	-0.002	-0.025	16.831	-0.022	-0.022	0.000	0.000	0.000	0.000
408	A	413	GLU	-1	-0.755	-0.838	17.575	-0.190	-0.190	0.000	0.000	0.000	0.000
409	A	414	GLU	-1	-0.761	-0.821	18.695	-0.279	-0.279	0.000	0.000	0.000	0.000
410	A	415	PHE	0	0.044	-0.001	11.559	-0.055	-0.055	0.000	0.000	0.000	0.000
411	A	416	VAL	0	-0.032	-0.012	13.819	-0.124	-0.124	0.000	0.000	0.000	0.000
412	A	417	ASP	-1	-0.819	-0.895	14.289	-0.438	-0.438	0.000	0.000	0.000	0.000
413	A	418	GLN	0	-0.055	-0.035	16.641	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	419	VAL	0	-0.013	-0.012	11.717	-0.067	-0.067	0.000	0.000	0.000	0.000
415	A	420	VAL	0	-0.018	0.010	9.001	-0.255	-0.255	0.000	0.000	0.000	0.000
416	A	421	PRO	0	0.042	0.030	9.286	-0.426	-0.426	0.000	0.000	0.000	0.000
417	A	422	LEU	0	-0.014	0.005	10.003	-0.340	-0.340	0.000	0.000	0.000	0.000
418	A	423	LEU	0	0.000	-0.009	6.606	-0.263	-0.263	0.000	0.000	0.000	0.000
419	A	424	GLN	0	-0.055	-0.031	5.324	-1.189	-1.189	0.000	0.000	0.000	0.000
420	A	425	GLN	0	-0.060	-0.034	5.906	-0.727	-0.727	0.000	0.000	0.000	0.000
421	A	426	ARG	1	0.744	0.850	7.739	1.425	1.425	0.000	0.000	0.000	0.000
422	A	427	GLY	0	-0.004	0.009	3.792	0.459	0.795	0.000	-0.124	-0.212	0.000
423	A	428	VAL	0	-0.016	-0.013	1.948	-16.174	-15.477	5.550	-2.728	-3.519	-0.037
424	A	429	PHE	0	-0.018	-0.016	2.179	-2.658	-2.041	5.811	-2.723	-3.706	-0.023
425	A	430	ARG	1	0.868	0.909	2.828	-1.743	-1.309	0.482	1.247	-2.164	-0.001
426	A	431	THR	0	0.030	0.016	3.966	-1.897	-1.596	0.007	-0.063	-0.246	0.001
427	A	432	GLU	-1	-0.826	-0.900	6.022	0.213	0.213	0.000	0.000	0.000	0.000
428	A	433	TYR	0	-0.080	-0.072	6.773	1.034	1.034	0.000	0.000	0.000	0.000
429	A	434	GLU	-1	-0.979	-0.977	6.159	3.644	3.644	0.000	0.000	0.000	0.000
430	A	435	GLY	0	0.051	0.037	8.568	-0.323	-0.323	0.000	0.000	0.000	0.000
431	A	436	THR	0	-0.143	-0.105	11.252	-0.184	-0.184	0.000	0.000	0.000	0.000
432	A	437	THR	0	-0.011	-0.038	14.264	-0.064	-0.064	0.000	0.000	0.000	0.000
433	A	438	LEU	0	-0.005	-0.003	12.505	0.138	0.138	0.000	0.000	0.000	0.000
434	A	439	ARG	1	0.744	0.835	12.109	-0.458	-0.458	0.000	0.000	0.000	0.000
435	A	440	GLU	-1	-0.728	-0.803	11.182	1.107	1.107	0.000	0.000	0.000	0.000
436	A	441	HIS	0	-0.067	-0.017	8.469	0.625	0.625	0.000	0.000	0.000	0.000
437	A	442	LEU	0	-0.033	-0.027	7.191	0.227	0.227	0.000	0.000	0.000	0.000
438	A	443	GLY	0	0.013	0.016	8.104	-0.021	-0.021	0.000	0.000	0.000	0.000
439	A	444	LEU	0	-0.066	-0.036	9.071	-0.160	-0.160	0.000	0.000	0.000	0.000
440	A	445	ALA	0	-0.004	0.000	12.409	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	446	HIS	0	-0.079	-0.038	15.449	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)