FMO DATABASE

FMODB ID: 85NGY

Calculation Name: 3QP9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QP9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZGI4

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	483
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8199399.768628
FMO2-HF: Nuclear repulsion	8028700.366221
FMO2-HF: Total energy	-170699.402406
FMO2-MP2: Total energy	-171206.804537

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-6.232	-3.417	5.649	-4.054	-4.411	-0.015

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	5	ASP	-1	-0.760	-0.887	3.077	-2.881	0.725	0.018	-1.843	-1.781	0.004
4	A	6	SER	0	0.005	0.005	2.053	-3.284	-4.500	5.632	-2.117	-2.300	-0.019
5	A	7	TRP	0	-0.046	-0.028	3.854	-0.022	0.381	0.000	-0.092	-0.312	0.000
6	A	8	ARG	1	0.808	0.900	6.459	1.061	1.061	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.006	0.008	7.662	0.276	0.276	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.887	0.924	12.232	0.225	0.225	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.005	0.003	16.001	0.016	0.016	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.855	-0.903	19.453	-0.147	-0.147	0.000	0.000	0.000	0.000
11	A	13	TRP	0	0.019	-0.008	21.561	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.865	0.927	23.983	0.072	0.072	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.933	0.963	25.935	0.077	0.077	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.014	0.017	29.543	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.025	-0.011	31.724	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.018	-0.014	34.507	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.037	0.018	38.113	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.795	-0.893	39.845	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.005	0.008	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.085	-0.053	44.866	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.859	-0.924	42.023	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.720	0.843	45.018	0.018	0.018	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.001	0.010	43.344	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.002	-0.001	45.278	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.043	-0.008	43.487	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.041	-0.028	46.379	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.023	0.006	48.406	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.795	0.897	50.464	0.035	0.035	0.000	0.000	0.000	0.000
29	A	31	TRP	0	0.030	0.012	41.155	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.008	-0.007	46.787	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.005	-0.002	45.765	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.006	0.004	44.417	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.009	-0.001	44.988	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.003	0.010	44.740	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.843	-0.919	47.448	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.938	-0.969	49.618	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.769	0.872	44.704	0.069	0.069	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.006	-0.024	50.016	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.054	-0.030	52.388	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.853	-0.921	46.008	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.063	0.033	47.905	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.024	0.024	48.961	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.025	-0.023	48.168	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.024	0.010	44.652	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.029	0.018	47.307	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.010	0.014	50.273	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.024	-0.001	46.211	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	LEU	0	0.017	0.004	44.632	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.014	-0.022	48.095	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.085	-0.035	51.043	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.024	-0.010	46.320	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.003	0.007	48.349	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.051	-0.013	48.277	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.844	-0.916	50.427	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	57	PRO	0	-0.033	-0.016	49.355	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.014	0.009	50.846	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.051	-0.044	50.284	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.019	-0.016	48.779	0.002	0.002	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.783	-0.854	49.428	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.001	-0.002	47.614	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.020	-0.019	49.174	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.036	-0.012	45.395	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.074	-0.038	45.638	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.019	0.003	47.988	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.828	-0.915	47.615	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.894	0.922	41.412	0.075	0.075	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.001	-0.005	46.854	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.848	0.931	50.206	0.054	0.054	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.042	0.036	44.911	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.044	0.027	47.792	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.015	-0.011	49.079	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.016	-0.019	50.960	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.004	-0.004	45.769	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.036	0.021	50.096	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.989	-0.992	52.363	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.001	-0.006	51.393	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.009	0.006	49.513	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.012	-0.010	52.444	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.040	-0.020	56.076	0.002	0.002	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.022	-0.005	53.004	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.046	-0.016	54.824	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.033	-0.016	53.288	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.049	-0.027	49.945	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.002	-0.016	46.416	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.832	-0.904	46.370	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.009	-0.004	43.331	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.008	-0.002	42.271	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.007	0.000	40.387	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.013	-0.007	39.442	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.036	0.011	40.296	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.010	-0.006	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.020	-0.010	37.374	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	TRP	0	0.020	0.008	39.378	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.761	-0.863	41.675	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.776	-0.865	38.738	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.103	-0.070	41.729	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.063	0.019	42.919	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.075	0.039	42.655	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.017	-0.022	44.419	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.006	0.025	45.218	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	HIS	1	0.785	0.878	40.052	0.093	0.093	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.019	0.035	38.471	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.050	0.033	38.444	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.016	0.012	33.024	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.004	-0.004	36.243	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.010	0.037	37.597	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.869	0.915	39.845	0.070	0.070	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.069	0.045	40.755	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.059	-0.015	35.042	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.010	-0.004	37.750	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.003	0.014	39.899	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	THR	0	0.011	-0.010	36.926	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.006	-0.002	35.857	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.035	-0.030	38.300	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.015	0.006	41.160	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.006	-0.003	35.780	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.056	-0.032	38.505	0.006	0.006	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.045	0.018	41.072	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.006	-0.007	40.945	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.886	-0.933	39.665	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.877	-0.935	43.366	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.045	-0.014	46.403	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.026	-0.006	46.447	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.041	-0.026	44.752	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.012	-0.014	42.751	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.010	0.013	41.931	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.001	0.006	38.852	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.007	-0.004	37.753	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	TRP	0	0.008	0.011	33.942	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	132	CYS	0	-0.046	-0.019	35.098	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.015	0.006	35.751	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.042	-0.032	34.121	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.003	-0.003	36.647	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.026	0.034	34.325	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.003	-0.012	32.125	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.061	-0.036	27.848	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.026	-0.020	26.594	0.006	0.006	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.053	-0.045	26.333	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.002	-0.011	25.773	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.940	0.956	26.480	0.085	0.085	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.049	-0.023	27.720	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.796	-0.850	30.162	-0.101	-0.101	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.031	0.033	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.020	0.020	28.815	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	THR	0	0.034	0.013	31.909	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.042	-0.044	34.434	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.019	-0.001	30.989	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.002	-0.003	31.729	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.027	-0.019	33.809	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.012	0.010	28.854	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	MET	0	-0.055	-0.016	29.365	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.025	0.008	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	TRP	0	0.009	-0.015	27.643	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.050	-0.019	26.483	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.022	-0.015	27.487	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.041	0.009	30.221	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.829	0.921	23.403	0.206	0.206	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.043	-0.008	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.012	0.001	28.209	0.007	0.007	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.000	0.000	28.369	0.008	0.008	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.046	-0.025	24.201	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.832	-0.917	28.538	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.014	0.009	31.458	0.009	0.009	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.010	0.010	31.054	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.871	-0.950	32.985	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.830	0.915	36.508	0.079	0.079	0.000	0.000	0.000	0.000
167	A	169	TRP	0	-0.002	0.017	31.382	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.031	0.019	34.667	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.009	-0.015	32.307	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.086	-0.023	29.176	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.027	0.007	32.301	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.772	-0.838	32.446	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.011	-0.002	34.329	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.010	-0.027	36.275	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.041	0.007	36.589	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.920	-0.945	38.481	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.050	-0.017	41.033	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.801	-0.906	42.180	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.817	0.896	44.312	0.038	0.038	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.033	0.014	43.843	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.045	-0.030	40.003	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.042	0.019	40.726	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.794	-0.884	43.034	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.817	0.911	38.656	0.050	0.050	0.000	0.000	0.000	0.000
185	A	187	MET	0	0.031	0.017	38.562	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.043	-0.038	39.635	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.021	-0.014	38.789	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.045	-0.026	34.648	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.029	-0.004	37.411	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.012	0.019	39.874	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.008	0.007	37.116	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.015	-0.018	36.423	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.039	-0.021	33.303	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.008	0.016	32.437	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.814	-0.854	27.711	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.774	-0.867	28.117	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.007	-0.008	25.210	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.020	-0.004	28.386	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.033	0.029	30.081	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.030	-0.012	31.766	0.007	0.007	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.799	0.867	31.917	0.098	0.098	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.065	0.019	35.950	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.038	-0.016	34.172	0.003	0.003	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.006	-0.001	36.070	0.005	0.005	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.029	0.032	33.549	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.040	-0.034	28.726	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.037	0.036	27.550	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.820	0.918	21.883	0.213	0.213	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.714	0.808	20.306	0.114	0.114	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.012	0.017	14.702	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.006	-0.004	15.449	0.031	0.031	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.834	0.894	7.106	0.517	0.517	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.021	-0.013	11.216	0.082	0.082	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.027	-0.011	7.591	0.012	0.012	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.049	0.008	8.839	0.088	0.088	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.055	0.015	8.278	0.043	0.043	0.000	0.000	0.000	0.000
217	A	219	ALA	0	-0.044	-0.044	9.431	0.110	0.110	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.064	-0.024	7.269	0.087	0.087	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.002	-0.008	12.300	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	THR	0	-0.072	-0.035	13.906	0.012	0.012	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.023	0.027	14.048	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.053	-0.027	16.154	0.032	0.032	0.000	0.000	0.000	0.000
223	A	225	PRO	0	0.023	-0.008	18.512	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	226	TRP	0	0.042	0.014	15.592	0.022	0.022	0.000	0.000	0.000	0.000
225	A	227	TRP	0	-0.024	0.002	17.818	0.019	0.019	0.000	0.000	0.000	0.000
226	A	228	GLN	0	0.041	0.020	22.516	0.005	0.005	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.046	0.032	25.148	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.893	-0.949	25.989	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	231	GLY	0	-0.021	-0.009	27.705	0.006	0.006	0.000	0.000	0.000	0.000
230	A	232	THR	0	-0.014	-0.016	27.732	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.043	-0.023	22.441	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.015	0.000	25.906	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.018	-0.006	22.529	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.004	-0.017	24.944	0.012	0.012	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.053	0.034	25.284	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.020	-0.023	25.581	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.798	-0.896	26.468	-0.178	-0.178	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.869	-0.924	23.880	-0.239	-0.239	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.008	-0.020	20.876	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.005	0.000	18.639	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.072	0.045	19.123	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.006	0.004	21.828	0.009	0.009	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.802	-0.908	16.827	-0.289	-0.289	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.000	0.007	17.595	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.014	0.006	18.608	0.011	0.011	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.782	0.853	19.696	0.232	0.232	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.807	0.913	10.208	0.539	0.539	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.042	0.021	17.419	0.018	0.018	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.004	0.007	19.778	0.017	0.017	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.798	0.893	17.381	0.257	0.257	0.000	0.000	0.000	0.000
251	A	253	ASP	-1	-0.888	-0.947	15.534	-0.308	-0.308	0.000	0.000	0.000	0.000
252	A	254	GLY	0	-0.027	-0.010	18.282	0.017	0.017	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.041	-0.028	21.914	0.014	0.014	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.046	0.027	23.728	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	HIS	0	-0.084	-0.052	27.254	0.010	0.010	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.024	0.009	23.766	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.008	-0.006	27.679	0.011	0.011	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.005	-0.002	25.933	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	261	HIS	0	0.044	0.017	28.888	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	THR	0	-0.034	-0.009	29.185	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	263	THR	0	0.013	-0.038	30.643	0.009	0.009	0.000	0.000	0.000	0.000
262	A	264	PRO	0	-0.049	-0.024	33.111	0.003	0.003	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.029	0.002	36.170	0.001	0.001	0.000	0.000	0.000	0.000
264	A	281	GLY	0	0.040	0.019	27.294	0.001	0.001	0.000	0.000	0.000	0.000
265	A	282	LEU	0	-0.002	-0.013	29.208	0.009	0.009	0.000	0.000	0.000	0.000
266	A	283	ALA	0	0.022	-0.001	31.129	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	284	GLY	0	0.006	0.009	31.465	0.002	0.002	0.000	0.000	0.000	0.000
268	A	285	LEU	0	0.012	0.015	24.323	0.000	0.000	0.000	0.000	0.000	0.000
269	A	286	VAL	0	0.006	-0.006	27.694	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	287	ALA	0	-0.018	-0.006	29.978	0.002	0.002	0.000	0.000	0.000	0.000
271	A	288	GLU	-1	-0.755	-0.863	23.118	-0.180	-0.180	0.000	0.000	0.000	0.000
272	A	289	LEU	0	-0.021	-0.014	23.578	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	290	ALA	0	0.003	0.016	26.472	0.002	0.002	0.000	0.000	0.000	0.000
274	A	291	ASP	-1	-0.953	-0.972	27.811	-0.088	-0.088	0.000	0.000	0.000	0.000
275	A	292	LEU	0	-0.150	-0.074	21.847	0.001	0.001	0.000	0.000	0.000	0.000
276	A	293	GLY	0	-0.007	0.010	24.286	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	294	ALA	0	-0.008	-0.004	25.318	0.002	0.002	0.000	0.000	0.000	0.000
278	A	295	THR	0	-0.048	-0.033	27.435	0.003	0.003	0.000	0.000	0.000	0.000
279	A	296	ALA	0	0.012	0.024	28.043	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	297	THR	0	-0.023	-0.016	29.934	0.010	0.010	0.000	0.000	0.000	0.000
281	A	298	VAL	0	0.010	0.001	31.167	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	299	VAL	0	-0.012	0.000	33.006	0.009	0.009	0.000	0.000	0.000	0.000
283	A	300	THR	0	-0.042	-0.015	33.754	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	301	CYS	0	-0.041	-0.014	35.182	0.006	0.006	0.000	0.000	0.000	0.000
285	A	302	ASP	-1	-0.777	-0.872	35.045	-0.135	-0.135	0.000	0.000	0.000	0.000
286	A	303	LEU	0	0.007	-0.003	30.588	0.004	0.004	0.000	0.000	0.000	0.000
287	A	304	THR	0	-0.049	-0.050	34.559	0.000	0.000	0.000	0.000	0.000	0.000
288	A	305	ASP	-1	-0.795	-0.890	36.304	-0.091	-0.091	0.000	0.000	0.000	0.000
289	A	306	ALA	0	0.006	-0.005	38.160	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	307	GLU	-1	-0.835	-0.893	39.335	-0.079	-0.079	0.000	0.000	0.000	0.000
291	A	308	ALA	0	-0.017	-0.012	38.584	0.001	0.001	0.000	0.000	0.000	0.000
292	A	309	ALA	0	-0.004	-0.005	35.032	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.002	-0.003	36.088	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	311	ARG	1	0.760	0.851	38.552	0.086	0.086	0.000	0.000	0.000	0.000
295	A	312	LEU	0	-0.008	0.000	31.612	0.001	0.001	0.000	0.000	0.000	0.000
296	A	313	LEU	0	-0.017	-0.013	32.040	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	314	ALA	0	-0.011	-0.007	35.291	0.002	0.002	0.000	0.000	0.000	0.000
298	A	315	GLY	0	-0.016	0.006	37.335	0.005	0.005	0.000	0.000	0.000	0.000
299	A	316	VAL	0	-0.064	-0.036	32.549	0.000	0.000	0.000	0.000	0.000	0.000
300	A	317	SER	0	0.004	0.006	35.307	0.005	0.005	0.000	0.000	0.000	0.000
301	A	318	ASP	-1	-0.854	-0.938	35.767	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	319	ALA	0	-0.073	-0.034	36.966	0.001	0.001	0.000	0.000	0.000	0.000
303	A	320	HIS	1	0.796	0.898	31.910	0.093	0.093	0.000	0.000	0.000	0.000
304	A	321	PRO	0	0.064	0.051	32.398	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	322	LEU	0	0.006	0.013	28.174	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	323	SER	0	-0.020	-0.017	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.003	-0.005	22.708	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	325	VAL	0	0.009	0.003	24.327	0.010	0.010	0.000	0.000	0.000	0.000
309	A	326	LEU	0	-0.009	0.004	18.908	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	327	HIS	0	0.064	0.026	22.347	0.009	0.009	0.000	0.000	0.000	0.000
311	A	328	LEU	0	-0.027	-0.011	19.835	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	329	PRO	0	-0.005	0.014	23.644	0.018	0.018	0.000	0.000	0.000	0.000
313	A	330	PRO	0	0.052	0.026	25.359	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	331	THR	0	-0.025	-0.019	24.077	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	332	VAL	0	-0.038	-0.022	25.723	0.016	0.016	0.000	0.000	0.000	0.000
316	A	333	ASP	-1	-0.919	-0.948	27.180	-0.174	-0.174	0.000	0.000	0.000	0.000
317	A	334	SER	0	-0.107	-0.073	27.543	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	335	GLU	-1	-0.896	-0.949	29.779	-0.109	-0.109	0.000	0.000	0.000	0.000
319	A	336	PRO	0	-0.023	-0.021	31.316	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	337	LEU	0	0.003	0.008	31.706	0.005	0.005	0.000	0.000	0.000	0.000
321	A	338	ALA	0	0.008	0.011	34.537	0.004	0.004	0.000	0.000	0.000	0.000
322	A	339	ALA	0	-0.064	-0.029	36.319	0.006	0.006	0.000	0.000	0.000	0.000
323	A	340	THR	0	0.027	0.027	34.580	0.001	0.001	0.000	0.000	0.000	0.000
324	A	341	ASP	-1	-0.776	-0.880	37.162	-0.089	-0.089	0.000	0.000	0.000	0.000
325	A	342	ALA	0	0.049	0.003	38.353	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	343	ASP	-1	-0.830	-0.897	39.404	-0.094	-0.094	0.000	0.000	0.000	0.000
327	A	344	ALA	0	-0.028	-0.019	36.691	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	345	LEU	0	0.021	0.007	33.325	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	346	ALA	0	-0.020	-0.010	34.694	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	347	ARG	1	0.832	0.917	36.169	0.097	0.097	0.000	0.000	0.000	0.000
331	A	348	VAL	0	0.021	0.011	30.206	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	349	VAL	0	0.018	0.000	31.441	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	350	THR	0	-0.047	-0.025	32.413	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	351	ALA	0	-0.002	-0.004	31.515	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	352	LYS	1	0.797	0.908	24.348	0.251	0.251	0.000	0.000	0.000	0.000
336	A	353	ALA	0	0.024	0.017	28.585	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	354	THR	0	-0.029	-0.032	30.784	0.002	0.002	0.000	0.000	0.000	0.000
338	A	355	ALA	0	0.019	0.009	30.955	0.003	0.003	0.000	0.000	0.000	0.000
339	A	356	ALA	0	-0.006	0.004	28.288	0.000	0.000	0.000	0.000	0.000	0.000
340	A	357	LEU	0	0.005	0.003	29.914	0.003	0.003	0.000	0.000	0.000	0.000
341	A	358	HIS	0	-0.032	-0.018	32.977	0.007	0.007	0.000	0.000	0.000	0.000
342	A	359	LEU	0	0.002	0.005	28.566	0.005	0.005	0.000	0.000	0.000	0.000
343	A	360	ASP	-1	-0.769	-0.871	30.226	-0.140	-0.140	0.000	0.000	0.000	0.000
344	A	361	ARG	1	0.824	0.903	31.603	0.107	0.107	0.000	0.000	0.000	0.000
345	A	362	LEU	0	-0.019	-0.011	35.185	0.006	0.006	0.000	0.000	0.000	0.000
346	A	363	LEU	0	-0.003	-0.006	29.752	0.004	0.004	0.000	0.000	0.000	0.000
347	A	364	ARG	1	0.823	0.900	33.103	0.124	0.124	0.000	0.000	0.000	0.000
348	A	365	GLU	-1	-0.871	-0.928	35.087	-0.089	-0.089	0.000	0.000	0.000	0.000
349	A	366	ALA	0	-0.028	-0.002	35.600	0.005	0.005	0.000	0.000	0.000	0.000
350	A	367	ALA	0	-0.042	-0.009	34.686	0.002	0.002	0.000	0.000	0.000	0.000
351	A	368	ALA	0	0.027	0.013	36.555	0.003	0.003	0.000	0.000	0.000	0.000
352	A	369	ALA	0	-0.030	-0.021	38.268	0.005	0.005	0.000	0.000	0.000	0.000
353	A	370	GLY	0	-0.013	-0.005	37.393	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	371	GLY	0	-0.004	-0.001	34.823	0.002	0.002	0.000	0.000	0.000	0.000
355	A	372	ARG	1	0.797	0.896	23.877	0.156	0.156	0.000	0.000	0.000	0.000
356	A	373	PRO	0	0.024	0.024	28.077	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	374	PRO	0	-0.001	-0.006	27.415	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	375	VAL	0	0.014	0.010	20.864	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	376	LEU	0	-0.035	-0.009	24.184	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	377	VAL	0	0.024	0.009	18.424	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	378	LEU	0	-0.021	-0.014	21.466	0.014	0.014	0.000	0.000	0.000	0.000
362	A	379	PHE	0	0.002	-0.007	17.083	-0.037	-0.037	0.000	0.000	0.000	0.000
363	A	380	SER	0	0.016	0.004	20.220	0.029	0.029	0.000	0.000	0.000	0.000
364	A	381	SER	0	-0.021	-0.027	18.499	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	382	VAL	0	0.036	0.004	14.818	0.032	0.032	0.000	0.000	0.000	0.000
366	A	383	ALA	0	-0.040	-0.009	18.073	0.034	0.034	0.000	0.000	0.000	0.000
367	A	384	ALA	0	0.082	0.050	21.637	0.028	0.028	0.000	0.000	0.000	0.000
368	A	385	ILE	0	-0.062	-0.013	16.990	0.029	0.029	0.000	0.000	0.000	0.000
369	A	386	TRP	0	0.039	-0.012	13.252	0.014	0.014	0.000	0.000	0.000	0.000
370	A	387	GLY	0	0.037	0.037	20.687	0.028	0.028	0.000	0.000	0.000	0.000
371	A	388	GLY	0	0.009	-0.019	21.592	-0.017	-0.017	0.000	0.000	0.000	0.000
372	A	389	ALA	0	0.033	0.024	23.717	0.006	0.006	0.000	0.000	0.000	0.000
373	A	390	GLY	0	-0.006	-0.007	26.132	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	391	GLN	0	0.009	0.010	21.379	0.001	0.001	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.074	0.037	26.797	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	393	ALA	0	0.054	0.016	29.431	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	394	TYR	0	0.016	0.008	21.641	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	395	ALA	0	-0.005	-0.010	25.081	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	396	ALA	0	-0.007	0.002	26.100	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	397	GLY	0	0.042	0.009	29.111	0.000	0.000	0.000	0.000	0.000	0.000
381	A	398	THR	0	-0.052	-0.041	22.995	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	399	ALA	0	0.035	0.015	24.918	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	400	PHE	0	0.004	-0.003	25.922	0.005	0.005	0.000	0.000	0.000	0.000
384	A	401	LEU	0	-0.016	-0.011	24.019	0.007	0.007	0.000	0.000	0.000	0.000
385	A	402	ASP	-1	-0.777	-0.860	21.116	-0.329	-0.329	0.000	0.000	0.000	0.000
386	A	403	ALA	0	-0.015	0.003	23.915	0.008	0.008	0.000	0.000	0.000	0.000
387	A	404	LEU	0	0.001	0.002	27.426	0.012	0.012	0.000	0.000	0.000	0.000
388	A	405	ALA	0	0.000	0.008	23.653	0.012	0.012	0.000	0.000	0.000	0.000
389	A	406	GLY	0	0.006	0.019	25.679	0.006	0.006	0.000	0.000	0.000	0.000
390	A	407	GLN	0	-0.063	-0.032	27.443	0.012	0.012	0.000	0.000	0.000	0.000
391	A	408	HIS	0	-0.073	-0.046	29.897	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	409	ARG	1	0.792	0.873	28.716	0.159	0.159	0.000	0.000	0.000	0.000
393	A	410	ALA	0	-0.017	0.007	31.705	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	411	ASP	-1	-0.887	-0.936	33.883	-0.087	-0.087	0.000	0.000	0.000	0.000
395	A	412	GLY	0	-0.007	0.002	30.228	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	413	PRO	0	-0.005	-0.006	28.005	0.005	0.005	0.000	0.000	0.000	0.000
397	A	414	THR	0	0.005	-0.018	23.440	0.005	0.005	0.000	0.000	0.000	0.000
398	A	415	VAL	0	-0.020	0.004	24.330	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	416	THR	0	-0.010	-0.011	18.097	0.011	0.011	0.000	0.000	0.000	0.000
400	A	417	SER	0	-0.084	-0.047	20.825	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	418	VAL	0	0.016	-0.009	14.512	-0.024	-0.024	0.000	0.000	0.000	0.000
402	A	419	ALA	0	-0.024	-0.003	16.961	0.007	0.007	0.000	0.000	0.000	0.000
403	A	420	TRP	0	0.039	0.015	11.379	-0.137	-0.137	0.000	0.000	0.000	0.000
404	A	421	SER	0	0.037	0.022	12.041	0.056	0.056	0.000	0.000	0.000	0.000
405	A	422	PRO	0	0.000	-0.017	14.158	-0.050	-0.050	0.000	0.000	0.000	0.000
406	A	423	TRP	0	0.047	0.028	13.739	-0.066	-0.066	0.000	0.000	0.000	0.000
407	A	424	GLU	-1	-0.873	-0.945	12.293	-0.520	-0.520	0.000	0.000	0.000	0.000
408	A	425	GLY	0	-0.017	-0.001	15.514	0.019	0.019	0.000	0.000	0.000	0.000
409	A	426	SER	0	-0.034	-0.023	17.699	0.041	0.041	0.000	0.000	0.000	0.000
410	A	427	ARG	1	0.974	0.969	20.160	0.206	0.206	0.000	0.000	0.000	0.000
411	A	428	VAL	0	0.042	0.024	19.350	0.011	0.011	0.000	0.000	0.000	0.000
412	A	429	THR	0	-0.051	-0.040	16.507	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	430	GLU	-1	-0.849	-0.894	19.205	-0.166	-0.166	0.000	0.000	0.000	0.000
414	A	431	GLY	0	0.000	-0.002	21.942	0.015	0.015	0.000	0.000	0.000	0.000
415	A	432	ALA	0	-0.012	0.010	22.783	0.004	0.004	0.000	0.000	0.000	0.000
416	A	433	THR	0	-0.039	-0.058	22.970	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	434	GLY	0	0.022	0.008	19.376	-0.015	-0.015	0.000	0.000	0.000	0.000
418	A	435	GLU	-1	-0.837	-0.911	18.537	-0.187	-0.187	0.000	0.000	0.000	0.000
419	A	436	ARG	1	0.815	0.912	19.897	0.217	0.217	0.000	0.000	0.000	0.000
420	A	437	LEU	0	-0.015	-0.004	16.759	0.001	0.001	0.000	0.000	0.000	0.000
421	A	438	ARG	1	0.867	0.916	14.593	0.226	0.226	0.000	0.000	0.000	0.000
422	A	439	ARG	1	0.927	0.970	15.348	0.125	0.125	0.000	0.000	0.000	0.000
423	A	440	LEU	0	-0.008	0.007	17.326	0.027	0.027	0.000	0.000	0.000	0.000
424	A	441	GLY	0	0.040	0.018	13.380	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	442	LEU	0	-0.046	-0.014	11.488	-0.110	-0.110	0.000	0.000	0.000	0.000
426	A	443	ARG	1	0.847	0.904	6.444	0.990	0.990	0.000	0.000	0.000	0.000
427	A	444	PRO	0	-0.034	-0.024	10.900	-0.101	-0.101	0.000	0.000	0.000	0.000
428	A	445	LEU	0	-0.049	-0.010	9.096	-0.107	-0.107	0.000	0.000	0.000	0.000
429	A	446	ALA	0	0.065	0.039	8.836	0.152	0.152	0.000	0.000	0.000	0.000
430	A	447	PRO	0	0.015	0.008	10.473	-0.153	-0.153	0.000	0.000	0.000	0.000
431	A	448	ALA	0	0.026	0.020	11.256	-0.025	-0.025	0.000	0.000	0.000	0.000
432	A	449	THR	0	0.026	0.001	5.218	0.203	0.203	0.000	0.000	0.000	0.000
433	A	450	ALA	0	0.006	0.009	7.659	-0.196	-0.196	0.000	0.000	0.000	0.000
434	A	451	LEU	0	0.018	0.007	10.015	0.048	0.048	0.000	0.000	0.000	0.000
435	A	452	THR	0	0.018	0.024	6.498	0.137	0.137	0.000	0.000	0.000	0.000
436	A	453	ALA	0	-0.014	0.010	7.106	0.058	0.058	0.000	0.000	0.000	0.000
437	A	454	LEU	0	-0.015	-0.002	8.278	0.122	0.122	0.000	0.000	0.000	0.000
438	A	455	ASP	-1	-0.862	-0.916	11.360	-0.320	-0.320	0.000	0.000	0.000	0.000
439	A	456	THR	0	-0.045	-0.035	7.817	0.069	0.069	0.000	0.000	0.000	0.000
440	A	457	ALA	0	0.006	-0.001	10.432	0.079	0.079	0.000	0.000	0.000	0.000
441	A	458	LEU	0	-0.013	-0.006	12.789	0.070	0.070	0.000	0.000	0.000	0.000
442	A	459	GLY	0	0.013	0.015	14.475	0.047	0.047	0.000	0.000	0.000	0.000
443	A	460	HIS	0	-0.055	-0.057	11.264	0.101	0.101	0.000	0.000	0.000	0.000
444	A	461	GLY	0	-0.009	0.020	15.442	0.027	0.027	0.000	0.000	0.000	0.000
445	A	462	ASP	-1	-0.815	-0.887	13.961	-0.459	-0.459	0.000	0.000	0.000	0.000
446	A	463	THR	0	-0.023	-0.012	17.424	0.008	0.008	0.000	0.000	0.000	0.000
447	A	464	ALA	0	0.036	0.005	19.696	0.002	0.002	0.000	0.000	0.000	0.000
448	A	465	VAL	0	-0.051	-0.005	13.363	0.001	0.001	0.000	0.000	0.000	0.000
449	A	466	THR	0	-0.019	-0.015	13.409	0.040	0.040	0.000	0.000	0.000	0.000
450	A	467	ILE	0	-0.011	0.000	9.171	-0.120	-0.120	0.000	0.000	0.000	0.000
451	A	468	ALA	0	0.044	0.005	9.583	0.104	0.104	0.000	0.000	0.000	0.000
452	A	469	ASP	-1	-0.818	-0.888	5.136	-2.526	-2.504	-0.001	-0.002	-0.018	0.000
453	A	470	VAL	0	0.011	-0.014	7.592	0.320	0.320	0.000	0.000	0.000	0.000
454	A	471	ASP	-1	-0.819	-0.850	9.408	-0.026	-0.026	0.000	0.000	0.000	0.000
455	A	472	TRP	0	0.007	-0.035	9.832	0.081	0.081	0.000	0.000	0.000	0.000
456	A	473	SER	0	-0.067	-0.053	13.376	0.035	0.035	0.000	0.000	0.000	0.000
457	A	474	SER	0	0.006	-0.016	14.772	0.017	0.017	0.000	0.000	0.000	0.000
458	A	475	PHE	0	-0.039	-0.018	14.702	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	476	ALA	0	-0.008	0.002	16.599	0.006	0.006	0.000	0.000	0.000	0.000
460	A	477	PRO	0	0.047	0.032	18.649	0.003	0.003	0.000	0.000	0.000	0.000
461	A	478	GLY	0	-0.003	0.020	20.219	0.003	0.003	0.000	0.000	0.000	0.000
462	A	479	PHE	0	-0.068	-0.046	19.858	0.000	0.000	0.000	0.000	0.000	0.000
463	A	480	THR	0	0.001	-0.019	21.845	0.010	0.010	0.000	0.000	0.000	0.000
464	A	481	THR	0	-0.088	-0.050	24.422	0.014	0.014	0.000	0.000	0.000	0.000
465	A	482	ALA	0	-0.031	-0.012	26.492	0.009	0.009	0.000	0.000	0.000	0.000
466	A	483	ARG	1	0.764	0.859	27.214	0.099	0.099	0.000	0.000	0.000	0.000
467	A	484	PRO	0	0.029	0.016	26.692	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	485	GLY	0	0.043	0.018	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	486	THR	0	-0.011	-0.034	24.750	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	487	LEU	0	-0.049	-0.010	20.288	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	488	LEU	0	0.036	0.001	16.901	-0.023	-0.023	0.000	0.000	0.000	0.000
472	A	489	ALA	0	0.029	0.015	18.878	0.009	0.009	0.000	0.000	0.000	0.000
473	A	490	ASP	-1	-0.797	-0.876	19.693	-0.052	-0.052	0.000	0.000	0.000	0.000
474	A	491	LEU	0	-0.006	0.015	12.179	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	492	PRO	0	-0.016	-0.014	14.241	0.010	0.010	0.000	0.000	0.000	0.000
476	A	493	GLU	-1	-0.824	-0.914	10.453	0.014	0.014	0.000	0.000	0.000	0.000
477	A	494	ALA	0	0.023	0.028	13.805	0.006	0.006	0.000	0.000	0.000	0.000
478	A	495	ARG	1	0.794	0.866	16.203	0.032	0.032	0.000	0.000	0.000	0.000
479	A	496	ARG	1	0.837	0.905	13.687	-0.115	-0.115	0.000	0.000	0.000	0.000
480	A	497	ALA	0	-0.031	0.002	17.331	0.022	0.022	0.000	0.000	0.000	0.000
481	A	498	LEU	0	-0.029	-0.010	19.262	-0.019	-0.019	0.000	0.000	0.000	0.000
482	A	499	ASP	-1	-0.883	-0.960	22.343	0.021	0.021	0.000	0.000	0.000	0.000
483	A	500	GLU	-1	-0.892	-0.888	25.778	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)