FMO DATABASE

FMODB ID: V54K1

Calculation Name: 4Q0C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q0C

Chain ID: A

ChEMBL ID:

UniProt ID: P16575

Base Structure: X-ray

Registration Date: 2023-09-20

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	513
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9260704.160275
FMO2-HF: Nuclear repulsion	9065763.303372
FMO2-HF: Total energy	-194940.856904
FMO2-MP2: Total energy	-195517.737299

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:33:SER)

Summations of interaction energy for fragment #1(A:33:SER)

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.
-12.745	-6.785	8.428	-5.839	-8.548	-0.026

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.018

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	35	GLU	-1	-0.904	-0.963	3.870	1.178	2.962	-0.015	-0.826	-0.943	0.003
4	A	36	LEU	0	-0.031	-0.013	6.133	-0.559	-0.559	0.000	0.000	0.000	0.000
5	A	37	THR	0	-0.015	-0.008	9.434	0.137	0.137	0.000	0.000	0.000	0.000
6	A	38	LEU	0	0.008	0.001	13.005	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.046	-0.022	14.604	0.000	0.000	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.015	0.012	17.932	0.011	0.011	0.000	0.000	0.000	0.000
9	A	41	LYS	1	0.779	0.876	20.127	0.048	0.048	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.029	-0.027	23.639	0.007	0.007	0.000	0.000	0.000	0.000
11	A	43	ALA	0	0.012	0.014	27.439	0.000	0.000	0.000	0.000	0.000	0.000
12	A	44	VAL	0	-0.005	0.010	22.473	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	45	PRO	0	-0.001	0.000	25.603	0.002	0.002	0.000	0.000	0.000	0.000
14	A	46	ASP	-1	-0.838	-0.891	26.947	0.028	0.028	0.000	0.000	0.000	0.000
15	A	47	VAL	0	-0.056	-0.035	27.286	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.925	-0.956	29.930	0.031	0.031	0.000	0.000	0.000	0.000
17	A	49	VAL	0	-0.029	-0.007	26.494	0.002	0.002	0.000	0.000	0.000	0.000
18	A	50	ALA	0	-0.016	-0.010	29.687	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	51	LEU	0	0.003	-0.010	25.620	0.004	0.004	0.000	0.000	0.000	0.000
20	A	52	ASP	-1	-0.813	-0.904	29.980	0.066	0.066	0.000	0.000	0.000	0.000
21	A	53	GLY	0	-0.013	0.005	30.871	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	54	ASP	-1	-0.839	-0.925	29.508	0.079	0.079	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.780	-0.884	25.925	0.097	0.097	0.000	0.000	0.000	0.000
24	A	56	TRP	0	0.046	0.037	25.206	0.010	0.010	0.000	0.000	0.000	0.000
25	A	57	ARG	1	0.885	0.918	26.030	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	58	TRP	0	-0.078	-0.017	19.150	0.003	0.003	0.000	0.000	0.000	0.000
27	A	59	LEU	0	0.077	0.038	20.448	0.014	0.014	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.039	0.013	21.372	0.010	0.010	0.000	0.000	0.000	0.000
29	A	61	ARG	1	0.739	0.841	22.893	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	62	LYS	1	0.838	0.909	13.908	-0.300	-0.300	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.899	0.965	17.327	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	64	VAL	0	0.003	0.001	12.188	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	65	LEU	0	-0.007	0.004	14.135	0.012	0.012	0.000	0.000	0.000	0.000
34	A	66	THR	0	-0.015	-0.022	7.413	0.055	0.055	0.000	0.000	0.000	0.000
35	A	67	LEU	0	0.042	0.021	10.001	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	68	GLY	0	-0.021	-0.009	6.549	0.121	0.121	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.027	0.006	6.643	0.042	0.042	0.000	0.000	0.000	0.000
38	A	70	TYR	0	-0.015	-0.048	6.488	-0.233	-0.233	0.000	0.000	0.000	0.000
39	A	71	ALA	0	-0.013	-0.016	7.566	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	72	PRO	0	-0.054	-0.033	8.928	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.764	-0.829	11.061	-0.294	-0.294	0.000	0.000	0.000	0.000
42	A	74	ILE	0	0.063	0.040	13.592	0.007	0.007	0.000	0.000	0.000	0.000
43	A	75	PRO	0	0.021	0.028	17.123	0.011	0.011	0.000	0.000	0.000	0.000
44	A	76	PRO	0	0.019	0.009	19.509	0.007	0.007	0.000	0.000	0.000	0.000
45	A	77	PHE	0	0.004	0.000	18.013	0.002	0.002	0.000	0.000	0.000	0.000
46	A	78	ASP	-1	-0.803	-0.853	13.358	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	79	VAL	0	0.013	0.000	14.899	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	80	THR	0	-0.037	-0.047	9.803	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	81	TYR	0	-0.001	-0.007	13.115	0.013	0.013	0.000	0.000	0.000	0.000
50	A	82	GLY	0	-0.008	-0.005	12.638	0.030	0.030	0.000	0.000	0.000	0.000
51	A	83	GLU	-1	-0.906	-0.951	10.640	-0.749	-0.749	0.000	0.000	0.000	0.000
52	A	84	ARG	1	0.870	0.950	11.726	0.318	0.318	0.000	0.000	0.000	0.000
53	A	85	TYR	0	0.010	-0.032	11.126	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	86	GLU	-1	-0.876	-0.948	13.202	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	87	GLY	0	0.085	0.033	15.877	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.018	-0.007	18.429	0.012	0.012	0.000	0.000	0.000	0.000
57	A	89	THR	0	-0.018	-0.005	14.451	0.015	0.015	0.000	0.000	0.000	0.000
58	A	90	ALA	0	0.011	0.020	15.273	0.018	0.018	0.000	0.000	0.000	0.000
59	A	91	ASP	-1	-0.726	-0.849	16.133	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	92	TYR	0	0.023	-0.021	19.504	0.007	0.007	0.000	0.000	0.000	0.000
61	A	93	MET	0	-0.031	0.005	12.842	0.010	0.010	0.000	0.000	0.000	0.000
62	A	94	ALA	0	-0.023	-0.011	17.091	0.015	0.015	0.000	0.000	0.000	0.000
63	A	95	ILE	0	0.025	0.010	19.048	0.006	0.006	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.003	0.002	18.247	0.004	0.004	0.000	0.000	0.000	0.000
65	A	97	ALA	0	-0.019	-0.019	17.087	0.006	0.006	0.000	0.000	0.000	0.000
66	A	98	HIS	0	-0.042	-0.023	19.125	0.006	0.006	0.000	0.000	0.000	0.000
67	A	99	ASN	0	-0.027	-0.031	22.514	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	100	LEU	0	-0.055	-0.025	20.277	0.002	0.002	0.000	0.000	0.000	0.000
69	A	101	GLY	0	-0.022	-0.006	22.821	0.007	0.007	0.000	0.000	0.000	0.000
70	A	102	MET	0	-0.100	-0.030	17.325	0.001	0.001	0.000	0.000	0.000	0.000
71	A	103	GLN	0	-0.008	-0.021	16.297	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	104	ALA	0	0.032	0.014	14.596	0.043	0.043	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.876	0.953	7.523	-1.077	-1.077	0.000	0.000	0.000	0.000
74	A	106	VAL	0	0.023	0.013	8.078	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.031	-0.001	2.879	-1.234	-0.147	0.130	-0.470	-0.748	0.003
76	A	108	ARG	1	0.881	0.938	4.220	-0.436	-0.163	-0.001	-0.060	-0.212	0.000
77	A	109	TYR	0	-0.011	-0.039	2.244	-8.969	-7.036	8.213	-4.238	-5.907	-0.033
78	A	110	PRO	0	0.014	-0.009	3.036	-0.903	-0.258	0.103	-0.222	-0.526	0.001
79	A	111	THR	0	0.033	0.021	6.093	-0.206	-0.206	0.000	0.000	0.000	0.000
80	A	112	ARG	1	0.874	0.914	8.007	-0.182	-0.182	0.000	0.000	0.000	0.000
81	A	113	GLU	-1	-0.788	-0.892	9.967	0.258	0.258	0.000	0.000	0.000	0.000
82	A	114	GLN	0	-0.041	0.001	4.711	0.257	0.311	-0.001	-0.009	-0.043	0.000
83	A	115	ALA	0	0.050	0.024	5.966	-0.165	-0.165	0.000	0.000	0.000	0.000
84	A	116	LEU	0	0.005	-0.001	6.910	0.036	0.036	0.000	0.000	0.000	0.000
85	A	117	SER	0	-0.039	-0.033	8.374	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	118	ALA	0	-0.021	-0.008	5.293	0.042	0.042	0.000	0.000	0.000	0.000
87	A	119	LEU	0	-0.023	-0.004	7.348	0.063	0.063	0.000	0.000	0.000	0.000
88	A	120	GLU	-1	-0.864	-0.954	10.246	0.240	0.240	0.000	0.000	0.000	0.000
89	A	121	SER	0	-0.075	-0.033	9.329	0.006	0.006	0.000	0.000	0.000	0.000
90	A	122	GLY	0	-0.025	0.000	11.249	0.007	0.007	0.000	0.000	0.000	0.000
91	A	123	GLN	0	-0.033	0.007	4.479	-0.264	-0.080	-0.001	-0.014	-0.169	0.000
92	A	124	ILE	0	-0.048	-0.019	5.765	0.191	0.191	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.820	-0.886	8.502	0.280	0.280	0.000	0.000	0.000	0.000
94	A	126	LEU	0	-0.016	-0.020	11.255	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	127	ILE	0	-0.004	0.004	9.567	0.008	0.008	0.000	0.000	0.000	0.000
96	A	128	GLY	0	0.044	0.018	11.185	0.012	0.012	0.000	0.000	0.000	0.000
97	A	129	THR	0	-0.046	-0.039	13.246	0.000	0.000	0.000	0.000	0.000	0.000
98	A	130	VAL	0	0.004	0.024	14.578	0.004	0.004	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.037	0.007	17.296	0.011	0.011	0.000	0.000	0.000	0.000
100	A	132	GLY	0	0.003	-0.009	21.097	0.008	0.008	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.066	-0.038	21.445	0.000	0.000	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.812	-0.901	16.963	0.118	0.118	0.000	0.000	0.000	0.000
103	A	135	GLY	0	0.021	0.001	20.137	0.009	0.009	0.000	0.000	0.000	0.000
104	A	136	ARG	1	0.774	0.874	22.603	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	137	GLN	0	-0.013	0.018	16.466	0.011	0.011	0.000	0.000	0.000	0.000
106	A	138	GLN	0	-0.031	-0.020	21.685	0.011	0.011	0.000	0.000	0.000	0.000
107	A	139	SER	0	-0.041	-0.018	18.397	0.001	0.001	0.000	0.000	0.000	0.000
108	A	140	LEU	0	-0.015	0.010	15.464	0.016	0.016	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.906	0.954	18.502	-0.107	-0.107	0.000	0.000	0.000	0.000
110	A	142	LEU	0	0.036	0.025	18.536	0.007	0.007	0.000	0.000	0.000	0.000
111	A	143	SER	0	-0.017	-0.022	19.765	0.000	0.000	0.000	0.000	0.000	0.000
112	A	144	VAL	0	0.008	0.013	21.581	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	145	PRO	0	-0.043	-0.005	22.818	0.002	0.002	0.000	0.000	0.000	0.000
114	A	146	TYR	0	-0.008	-0.024	17.348	0.001	0.001	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.016	0.015	22.572	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	148	ALA	0	-0.031	-0.019	24.312	0.002	0.002	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.728	-0.884	25.641	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	150	HIS	1	0.800	0.892	27.518	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	151	PRO	0	0.029	0.024	29.230	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	152	VAL	0	-0.040	-0.017	30.651	0.001	0.001	0.000	0.000	0.000	0.000
121	A	153	ILE	0	0.015	0.009	33.101	0.000	0.000	0.000	0.000	0.000	0.000
122	A	154	VAL	0	0.001	0.001	33.446	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	155	MET	0	-0.014	0.004	36.323	0.002	0.002	0.000	0.000	0.000	0.000
124	A	156	PRO	0	0.091	0.037	39.219	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	ILE	0	-0.058	-0.028	41.023	0.002	0.002	0.000	0.000	0.000	0.000
126	A	158	GLY	0	0.064	0.035	42.529	0.001	0.001	0.000	0.000	0.000	0.000
127	A	159	ALA	0	-0.080	-0.028	43.095	0.001	0.001	0.000	0.000	0.000	0.000
128	A	160	ARG	1	0.798	0.874	45.175	0.003	0.003	0.000	0.000	0.000	0.000
129	A	161	HIS	0	0.025	0.011	45.123	0.000	0.000	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.028	0.012	40.850	0.000	0.000	0.000	0.000	0.000	0.000
131	A	163	PRO	0	-0.010	0.005	41.786	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.051	0.006	44.107	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	SER	0	-0.019	-0.020	45.562	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.036	-0.026	40.554	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.015	0.010	37.907	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.025	0.012	41.636	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	GLY	0	-0.014	0.004	43.266	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	170	GLN	0	-0.037	-0.023	41.267	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	ARG	1	0.760	0.858	37.768	0.007	0.007	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.004	0.009	33.773	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	173	ALA	0	0.005	0.007	32.003	0.002	0.002	0.000	0.000	0.000	0.000
142	A	174	VAL	0	-0.023	-0.018	27.542	0.000	0.000	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.716	-0.854	22.805	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	176	ILE	0	-0.059	-0.038	21.991	0.006	0.006	0.000	0.000	0.000	0.000
145	A	177	ASN	0	-0.073	-0.051	18.898	0.019	0.019	0.000	0.000	0.000	0.000
146	A	178	TYR	0	-0.004	0.021	21.068	0.005	0.005	0.000	0.000	0.000	0.000
147	A	179	LEU	0	0.026	-0.004	23.463	0.005	0.005	0.000	0.000	0.000	0.000
148	A	180	PRO	0	-0.011	0.013	25.019	0.000	0.000	0.000	0.000	0.000	0.000
149	A	181	LYS	1	0.940	0.941	26.241	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	182	GLU	-1	-0.808	-0.897	28.627	0.049	0.049	0.000	0.000	0.000	0.000
151	A	183	THR	0	-0.044	-0.036	29.151	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	184	LEU	0	0.032	0.034	28.890	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	185	ALA	0	0.014	0.006	32.642	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	186	ARG	1	0.882	0.931	30.948	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.000	0.024	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	TYR	0	0.019	0.001	34.530	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	189	PRO	0	0.012	0.017	38.424	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	190	GLN	0	-0.059	-0.042	39.908	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	191	ALA	0	0.020	0.040	37.943	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	192	THR	0	-0.042	-0.024	37.884	0.002	0.002	0.000	0.000	0.000	0.000
161	A	193	LEU	0	-0.049	-0.030	32.897	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	194	HIS	0	0.008	0.004	32.184	0.003	0.003	0.000	0.000	0.000	0.000
163	A	195	TYR	0	0.033	0.006	27.402	0.001	0.001	0.000	0.000	0.000	0.000
164	A	196	PHE	0	-0.003	-0.002	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	197	PRO	0	-0.020	-0.018	22.569	0.004	0.004	0.000	0.000	0.000	0.000
166	A	198	SER	0	0.040	0.025	21.821	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	199	SER	0	0.038	0.010	23.659	0.004	0.004	0.000	0.000	0.000	0.000
168	A	200	GLU	-1	-0.837	-0.887	25.390	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	201	GLN	0	-0.013	-0.012	25.198	0.007	0.007	0.000	0.000	0.000	0.000
170	A	202	ALA	0	0.013	0.008	28.043	0.003	0.003	0.000	0.000	0.000	0.000
171	A	203	LEU	0	-0.009	-0.003	29.765	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	ALA	0	0.021	0.003	31.070	0.001	0.001	0.000	0.000	0.000	0.000
173	A	205	ALA	0	-0.004	0.001	32.499	0.001	0.001	0.000	0.000	0.000	0.000
174	A	206	VAL	0	-0.047	-0.025	34.426	0.002	0.002	0.000	0.000	0.000	0.000
175	A	207	ALA	0	-0.036	-0.016	35.652	0.001	0.001	0.000	0.000	0.000	0.000
176	A	208	TYR	0	-0.053	-0.047	34.324	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	209	GLY	0	0.039	0.041	38.647	0.000	0.000	0.000	0.000	0.000	0.000
178	A	210	GLN	0	-0.052	-0.037	35.996	0.001	0.001	0.000	0.000	0.000	0.000
179	A	211	ALA	0	-0.036	-0.031	35.673	0.002	0.002	0.000	0.000	0.000	0.000
180	A	212	ASP	-1	-0.809	-0.869	37.697	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	213	VAL	0	-0.035	-0.023	36.804	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	PHE	0	0.010	0.017	28.614	0.000	0.000	0.000	0.000	0.000	0.000
183	A	215	ILE	0	-0.034	-0.020	30.574	0.002	0.002	0.000	0.000	0.000	0.000
184	A	216	GLY	0	0.049	0.018	27.855	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	ASP	-1	-0.826	-0.871	24.858	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	218	ALA	0	0.025	0.017	27.528	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	219	LEU	0	0.002	0.011	24.825	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.001	-0.035	22.887	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	221	THR	0	-0.019	-0.023	25.843	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.058	-0.037	29.028	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	223	HIS	0	0.016	0.024	26.542	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	LEU	0	0.009	0.001	26.292	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	225	VAL	0	-0.005	-0.008	29.596	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	226	SER	0	-0.084	-0.072	32.080	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	227	GLN	0	0.007	0.015	27.947	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	228	SER	0	-0.015	-0.018	32.056	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	229	TYR	0	-0.060	-0.043	29.793	0.003	0.003	0.000	0.000	0.000	0.000
198	A	230	PHE	0	-0.015	-0.006	35.168	0.004	0.004	0.000	0.000	0.000	0.000
199	A	231	ASN	0	-0.039	-0.011	37.884	0.003	0.003	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.805	-0.883	37.432	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	233	VAL	0	-0.033	-0.012	35.110	0.002	0.002	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.807	0.904	38.602	0.004	0.004	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.011	-0.004	34.782	0.001	0.001	0.000	0.000	0.000	0.000
204	A	236	VAL	0	-0.045	-0.019	37.512	0.000	0.000	0.000	0.000	0.000	0.000
205	A	237	ALA	0	0.032	0.013	38.408	0.001	0.001	0.000	0.000	0.000	0.000
206	A	238	PRO	0	0.020	0.014	35.521	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	239	ALA	0	-0.007	0.001	33.485	0.000	0.000	0.000	0.000	0.000	0.000
208	A	240	HIS	0	0.009	0.009	34.763	0.002	0.002	0.000	0.000	0.000	0.000
209	A	241	ILE	0	-0.036	-0.028	30.345	0.002	0.002	0.000	0.000	0.000	0.000
210	A	242	ALA	0	0.027	0.019	31.430	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	243	THR	0	0.015	0.018	26.065	0.004	0.004	0.000	0.000	0.000	0.000
212	A	244	GLY	0	-0.009	-0.012	25.685	0.002	0.002	0.000	0.000	0.000	0.000
213	A	245	GLY	0	0.030	0.010	24.899	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.794	-0.895	19.215	0.031	0.031	0.000	0.000	0.000	0.000
215	A	247	SER	0	-0.014	-0.019	19.787	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.009	-0.001	14.430	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	249	GLY	0	0.008	0.007	15.022	0.002	0.002	0.000	0.000	0.000	0.000
218	A	250	VAL	0	-0.012	-0.027	14.485	0.011	0.011	0.000	0.000	0.000	0.000
219	A	251	ARG	1	0.815	0.883	14.258	-0.263	-0.263	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.033	0.007	16.027	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	253	ASP	-1	-0.815	-0.866	18.377	0.178	0.178	0.000	0.000	0.000	0.000
222	A	254	ASN	0	0.001	0.015	16.242	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	255	THR	0	-0.004	-0.031	19.814	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	256	ARG	1	0.912	0.979	22.405	-0.128	-0.128	0.000	0.000	0.000	0.000
225	A	257	LEU	0	0.010	0.008	15.472	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	258	LEU	0	0.007	0.013	20.004	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	259	ARG	1	0.794	0.887	21.421	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	260	VAL	0	-0.002	-0.008	20.984	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	261	VAL	0	0.018	0.011	18.251	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.041	0.015	21.511	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	263	ALA	0	0.005	0.006	24.650	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	264	VAL	0	-0.011	0.011	22.835	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	265	LEU	0	-0.017	-0.023	20.879	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	266	GLU	-1	-0.958	-0.992	25.141	0.044	0.044	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.012	0.009	28.297	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	268	ILE	0	-0.029	-0.001	24.085	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	269	PRO	0	0.026	0.026	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	270	PRO	0	0.052	-0.006	31.288	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	271	SER	0	-0.048	-0.011	33.220	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	272	GLU	-1	-0.766	-0.896	27.229	0.000	0.000	0.000	0.000	0.000	0.000
241	A	273	HIS	0	0.042	0.028	26.257	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	274	ARG	1	0.876	0.933	29.030	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	275	SER	0	-0.071	-0.015	29.773	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	276	LEU	0	0.007	0.004	23.950	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.032	0.013	25.935	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	278	TYR	0	-0.065	-0.053	28.057	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	279	ARG	1	0.798	0.896	23.641	0.021	0.021	0.000	0.000	0.000	0.000
248	A	280	TRP	0	-0.089	-0.040	20.204	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.019	0.013	26.287	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	282	LEU	0	0.007	0.011	25.078	0.002	0.002	0.000	0.000	0.000	0.000
251	A	283	GLY	0	0.030	0.024	29.677	0.004	0.004	0.000	0.000	0.000	0.000
252	A	284	SER	0	-0.007	-0.008	33.174	0.003	0.003	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.015	-0.032	30.672	0.003	0.003	0.000	0.000	0.000	0.000
254	A	286	ILE	0	-0.001	0.002	32.747	0.003	0.003	0.000	0.000	0.000	0.000
255	A	287	SER	0	-0.045	-0.045	34.861	0.003	0.003	0.000	0.000	0.000	0.000
256	A	288	LEU	0	-0.063	-0.029	33.151	0.001	0.001	0.000	0.000	0.000	0.000
257	A	289	ASP	-1	-0.931	-0.960	35.484	0.010	0.010	0.000	0.000	0.000	0.000
258	A	290	PHE	0	-0.045	-0.026	36.615	0.002	0.002	0.000	0.000	0.000	0.000
259	A	291	ALA	0	-0.018	-0.010	39.313	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	292	HIS	0	0.037	0.022	42.192	0.001	0.001	0.000	0.000	0.000	0.000
261	A	293	PRO	0	-0.044	-0.022	43.838	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	ALA	0	0.038	0.031	47.597	0.001	0.001	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.048	-0.045	49.085	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.034	-0.050	53.634	0.001	0.001	0.000	0.000	0.000	0.000
265	A	297	ALA	0	0.076	0.020	56.857	0.000	0.000	0.000	0.000	0.000	0.000
266	A	298	ARG	1	0.855	0.914	58.806	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	299	GLU	-1	-0.723	-0.796	56.612	0.003	0.003	0.000	0.000	0.000	0.000
268	A	300	GLN	0	-0.001	-0.007	52.768	0.000	0.000	0.000	0.000	0.000	0.000
269	A	301	GLN	0	-0.061	-0.037	56.708	0.000	0.000	0.000	0.000	0.000	0.000
270	A	302	TRP	0	0.047	0.028	58.061	0.000	0.000	0.000	0.000	0.000	0.000
271	A	303	MET	0	-0.002	-0.019	53.100	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	304	ALA	0	-0.029	-0.005	57.202	0.000	0.000	0.000	0.000	0.000	0.000
273	A	305	ASP	-1	-0.891	-0.935	58.534	0.004	0.004	0.000	0.000	0.000	0.000
274	A	306	HIS	0	-0.101	-0.048	60.231	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	307	PRO	0	0.015	0.014	56.056	0.000	0.000	0.000	0.000	0.000	0.000
276	A	308	VAL	0	-0.021	-0.009	55.381	0.000	0.000	0.000	0.000	0.000	0.000
277	A	309	VAL	0	-0.024	-0.006	56.655	0.000	0.000	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.832	0.908	57.368	0.001	0.001	0.000	0.000	0.000	0.000
279	A	311	VAL	0	0.002	-0.010	55.364	0.000	0.000	0.000	0.000	0.000	0.000
280	A	312	ALA	0	0.022	0.020	58.526	0.000	0.000	0.000	0.000	0.000	0.000
281	A	313	VAL	0	-0.041	-0.029	55.516	0.000	0.000	0.000	0.000	0.000	0.000
282	A	314	LEU	0	-0.016	-0.003	58.790	0.000	0.000	0.000	0.000	0.000	0.000
283	A	315	ASN	0	0.062	0.003	57.781	0.000	0.000	0.000	0.000	0.000	0.000
284	A	316	LEU	0	0.020	0.015	57.234	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	317	PHE	0	-0.048	-0.020	56.937	0.000	0.000	0.000	0.000	0.000	0.000
286	A	318	ALA	0	0.064	0.060	52.237	0.000	0.000	0.000	0.000	0.000	0.000
287	A	319	PRO	0	-0.001	-0.006	48.989	0.000	0.000	0.000	0.000	0.000	0.000
288	A	320	PHE	0	-0.016	-0.013	50.163	0.000	0.000	0.000	0.000	0.000	0.000
289	A	321	THR	0	0.004	-0.017	51.868	0.001	0.001	0.000	0.000	0.000	0.000
290	A	322	LEU	0	-0.062	-0.013	50.227	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	PHE	0	0.066	0.040	52.890	0.001	0.001	0.000	0.000	0.000	0.000
292	A	324	ARG	1	0.763	0.847	43.602	0.016	0.016	0.000	0.000	0.000	0.000
293	A	325	THR	0	0.010	-0.018	49.305	0.001	0.001	0.000	0.000	0.000	0.000
294	A	326	ASP	-1	-0.812	-0.862	47.505	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	327	GLU	-1	-0.916	-0.950	50.491	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	328	GLN	0	-0.032	-0.011	45.967	0.002	0.002	0.000	0.000	0.000	0.000
297	A	329	PHE	0	0.011	-0.003	51.063	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	330	GLY	0	0.012	-0.010	48.761	0.000	0.000	0.000	0.000	0.000	0.000
299	A	331	GLY	0	0.033	0.002	48.123	0.001	0.001	0.000	0.000	0.000	0.000
300	A	332	ILE	0	-0.050	-0.040	46.864	0.000	0.000	0.000	0.000	0.000	0.000
301	A	333	SER	0	0.020	-0.015	47.880	0.000	0.000	0.000	0.000	0.000	0.000
302	A	334	ALA	0	0.011	0.034	48.224	0.001	0.001	0.000	0.000	0.000	0.000
303	A	335	ALA	0	-0.002	0.003	43.730	0.001	0.001	0.000	0.000	0.000	0.000
304	A	336	VAL	0	-0.006	-0.011	45.183	0.001	0.001	0.000	0.000	0.000	0.000
305	A	337	LEU	0	0.013	-0.007	47.235	0.001	0.001	0.000	0.000	0.000	0.000
306	A	338	GLN	0	0.002	0.012	43.367	0.001	0.001	0.000	0.000	0.000	0.000
307	A	339	LEU	0	-0.014	-0.002	40.917	0.001	0.001	0.000	0.000	0.000	0.000
308	A	340	LEU	0	0.004	-0.009	44.701	0.001	0.001	0.000	0.000	0.000	0.000
309	A	341	GLN	0	-0.035	0.005	46.340	0.001	0.001	0.000	0.000	0.000	0.000
310	A	342	LEU	0	-0.018	-0.003	39.984	0.001	0.001	0.000	0.000	0.000	0.000
311	A	343	ARG	1	0.805	0.900	40.781	0.004	0.004	0.000	0.000	0.000	0.000
312	A	344	THR	0	-0.069	-0.054	46.083	0.001	0.001	0.000	0.000	0.000	0.000
313	A	345	GLY	0	-0.016	0.004	48.484	0.001	0.001	0.000	0.000	0.000	0.000
314	A	346	LEU	0	-0.028	-0.002	49.547	0.000	0.000	0.000	0.000	0.000	0.000
315	A	347	ASP	-1	-0.796	-0.897	50.826	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	348	PHE	0	-0.012	-0.016	50.921	0.000	0.000	0.000	0.000	0.000	0.000
317	A	349	GLU	-1	-0.849	-0.896	53.577	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	350	ILE	0	-0.032	-0.023	53.167	0.000	0.000	0.000	0.000	0.000	0.000
319	A	351	ILE	0	-0.016	-0.010	56.774	0.000	0.000	0.000	0.000	0.000	0.000
320	A	352	GLY	0	0.042	0.018	59.596	0.000	0.000	0.000	0.000	0.000	0.000
321	A	353	VAL	0	-0.044	-0.022	60.123	0.001	0.001	0.000	0.000	0.000	0.000
322	A	354	ASP	-1	-0.801	-0.886	62.222	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	355	THR	0	-0.087	-0.056	64.340	0.000	0.000	0.000	0.000	0.000	0.000
324	A	356	VAL	0	0.017	-0.005	64.419	0.000	0.000	0.000	0.000	0.000	0.000
325	A	357	GLU	-1	-0.802	-0.883	66.419	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	358	GLU	-1	-0.790	-0.868	66.512	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	359	LEU	0	0.011	0.010	61.138	0.000	0.000	0.000	0.000	0.000	0.000
328	A	360	ILE	0	-0.026	-0.032	65.540	0.000	0.000	0.000	0.000	0.000	0.000
329	A	361	ALA	0	-0.044	-0.021	67.831	0.000	0.000	0.000	0.000	0.000	0.000
330	A	362	LYS	1	0.928	0.963	65.308	0.005	0.005	0.000	0.000	0.000	0.000
331	A	363	LEU	0	-0.039	0.009	63.460	0.000	0.000	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.835	0.914	66.535	0.004	0.004	0.000	0.000	0.000	0.000
333	A	365	SER	0	-0.055	-0.052	69.982	0.000	0.000	0.000	0.000	0.000	0.000
334	A	366	GLY	0	0.033	0.029	67.727	0.000	0.000	0.000	0.000	0.000	0.000
335	A	367	GLU	-1	-0.831	-0.887	66.501	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	368	ALA	0	-0.039	-0.016	62.474	0.000	0.000	0.000	0.000	0.000	0.000
337	A	369	ASP	-1	-0.824	-0.896	61.162	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	370	MET	0	-0.025	-0.021	55.051	0.000	0.000	0.000	0.000	0.000	0.000
339	A	371	ALA	0	-0.011	0.005	59.741	0.000	0.000	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.044	0.001	55.604	0.000	0.000	0.000	0.000	0.000	0.000
341	A	373	ALA	0	-0.012	0.001	54.620	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	374	LEU	0	-0.047	-0.014	56.777	0.000	0.000	0.000	0.000	0.000	0.000
343	A	375	PHE	0	-0.006	-0.004	57.939	0.000	0.000	0.000	0.000	0.000	0.000
344	A	376	VAL	0	0.040	0.024	58.944	0.000	0.000	0.000	0.000	0.000	0.000
345	A	377	ASN	0	-0.026	-0.026	61.654	0.000	0.000	0.000	0.000	0.000	0.000
346	A	378	SER	0	0.066	0.009	65.426	0.000	0.000	0.000	0.000	0.000	0.000
347	A	379	ALA	0	-0.032	0.002	68.151	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	ARG	1	0.881	0.938	65.628	0.007	0.007	0.000	0.000	0.000	0.000
349	A	381	GLU	-1	-0.838	-0.901	65.572	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	382	SER	0	-0.058	-0.026	68.080	0.000	0.000	0.000	0.000	0.000	0.000
351	A	383	PHE	0	0.004	-0.010	69.433	0.000	0.000	0.000	0.000	0.000	0.000
352	A	384	LEU	0	-0.018	-0.007	65.001	0.000	0.000	0.000	0.000	0.000	0.000
353	A	385	SER	0	-0.008	-0.005	63.253	0.000	0.000	0.000	0.000	0.000	0.000
354	A	386	PHE	0	0.010	-0.006	59.981	0.000	0.000	0.000	0.000	0.000	0.000
355	A	387	SER	0	-0.006	-0.008	54.547	0.001	0.001	0.000	0.000	0.000	0.000
356	A	388	ARG	1	0.879	0.943	48.166	0.005	0.005	0.000	0.000	0.000	0.000
357	A	389	PRO	0	-0.028	-0.012	53.613	0.000	0.000	0.000	0.000	0.000	0.000
358	A	390	TYR	0	-0.003	-0.007	49.204	0.001	0.001	0.000	0.000	0.000	0.000
359	A	391	VAL	0	0.016	0.012	49.250	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	392	ARG	1	0.857	0.909	51.325	0.009	0.009	0.000	0.000	0.000	0.000
361	A	393	ASN	0	-0.029	-0.023	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	394	GLY	0	0.057	0.037	53.789	0.001	0.001	0.000	0.000	0.000	0.000
363	A	395	MET	0	-0.009	-0.005	56.267	0.000	0.000	0.000	0.000	0.000	0.000
364	A	396	VAL	0	-0.013	-0.012	56.328	0.000	0.000	0.000	0.000	0.000	0.000
365	A	397	ILE	0	0.020	0.021	59.620	0.001	0.001	0.000	0.000	0.000	0.000
366	A	398	VAL	0	-0.005	-0.002	58.442	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	399	THR	0	0.010	-0.009	61.219	0.001	0.001	0.000	0.000	0.000	0.000
368	A	400	ARG	1	0.827	0.884	62.143	0.014	0.014	0.000	0.000	0.000	0.000
369	A	401	GLN	0	-0.046	-0.025	58.403	0.000	0.000	0.000	0.000	0.000	0.000
370	A	402	ASP	-1	-0.793	-0.882	62.880	-0.016	-0.016	0.000	0.000	0.000	0.000
371	A	403	PRO	0	-0.038	-0.014	66.139	0.000	0.000	0.000	0.000	0.000	0.000
372	A	404	ASP	-1	-0.844	-0.928	67.794	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	405	ALA	0	-0.034	0.002	65.938	0.001	0.001	0.000	0.000	0.000	0.000
374	A	406	PRO	0	0.005	-0.003	67.053	0.000	0.000	0.000	0.000	0.000	0.000
375	A	407	VAL	0	0.038	0.035	64.648	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	408	ASP	-1	-0.799	-0.902	63.449	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	409	ALA	0	0.005	-0.015	64.147	0.000	0.000	0.000	0.000	0.000	0.000
378	A	410	ASP	-1	-0.806	-0.892	65.896	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	411	HIS	0	-0.074	-0.037	67.402	0.001	0.001	0.000	0.000	0.000	0.000
380	A	412	LEU	0	-0.041	-0.023	67.011	0.000	0.000	0.000	0.000	0.000	0.000
381	A	413	ASP	-1	-0.861	-0.937	70.736	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	414	GLY	0	-0.042	-0.016	74.423	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	ARG	1	0.782	0.878	71.371	0.013	0.013	0.000	0.000	0.000	0.000
384	A	416	THR	0	-0.021	-0.021	72.966	0.000	0.000	0.000	0.000	0.000	0.000
385	A	417	VAL	0	-0.011	-0.017	67.594	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	418	ALA	0	0.051	0.034	67.140	0.001	0.001	0.000	0.000	0.000	0.000
387	A	419	LEU	0	-0.031	-0.027	66.361	0.000	0.000	0.000	0.000	0.000	0.000
388	A	420	VAL	0	0.000	0.004	63.623	0.000	0.000	0.000	0.000	0.000	0.000
389	A	421	ARG	1	0.815	0.857	66.933	0.008	0.008	0.000	0.000	0.000	0.000
390	A	422	ASN	0	-0.040	-0.030	69.219	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	SER	0	0.008	0.018	64.895	0.000	0.000	0.000	0.000	0.000	0.000
392	A	424	ALA	0	0.033	0.007	65.582	0.000	0.000	0.000	0.000	0.000	0.000
393	A	425	ALA	0	0.014	0.000	64.526	0.000	0.000	0.000	0.000	0.000	0.000
394	A	426	ILE	0	0.003	0.019	66.532	0.000	0.000	0.000	0.000	0.000	0.000
395	A	427	PRO	0	0.025	0.004	70.134	0.000	0.000	0.000	0.000	0.000	0.000
396	A	428	LEU	0	-0.047	-0.023	65.312	0.000	0.000	0.000	0.000	0.000	0.000
397	A	429	LEU	0	0.063	0.035	66.589	0.000	0.000	0.000	0.000	0.000	0.000
398	A	430	GLN	0	0.028	0.009	69.056	0.000	0.000	0.000	0.000	0.000	0.000
399	A	431	ARG	1	0.892	0.951	68.424	0.008	0.008	0.000	0.000	0.000	0.000
400	A	432	ARG	1	0.680	0.815	66.977	0.011	0.011	0.000	0.000	0.000	0.000
401	A	433	TYR	0	-0.001	-0.005	65.990	0.000	0.000	0.000	0.000	0.000	0.000
402	A	434	PRO	0	0.017	0.009	71.948	0.000	0.000	0.000	0.000	0.000	0.000
403	A	435	GLN	0	-0.014	0.002	75.373	0.000	0.000	0.000	0.000	0.000	0.000
404	A	436	ALA	0	-0.023	0.006	71.631	0.000	0.000	0.000	0.000	0.000	0.000
405	A	437	LYS	1	0.847	0.913	73.703	0.010	0.010	0.000	0.000	0.000	0.000
406	A	438	VAL	0	0.007	-0.002	71.588	0.000	0.000	0.000	0.000	0.000	0.000
407	A	439	VAL	0	-0.017	0.008	71.586	0.000	0.000	0.000	0.000	0.000	0.000
408	A	440	THR	0	-0.029	-0.033	70.612	0.000	0.000	0.000	0.000	0.000	0.000
409	A	441	ALA	0	0.059	0.035	68.211	0.000	0.000	0.000	0.000	0.000	0.000
410	A	442	ASP	-1	-0.802	-0.889	68.718	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	443	ASN	0	0.020	0.010	63.575	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	PRO	0	0.010	-0.014	60.174	0.000	0.000	0.000	0.000	0.000	0.000
413	A	445	SER	0	0.010	0.013	60.397	0.000	0.000	0.000	0.000	0.000	0.000
414	A	446	GLU	-1	-0.861	-0.942	61.889	-0.012	-0.012	0.000	0.000	0.000	0.000
415	A	447	ALA	0	-0.041	-0.024	64.526	0.000	0.000	0.000	0.000	0.000	0.000
416	A	448	MET	0	0.002	0.012	58.198	0.000	0.000	0.000	0.000	0.000	0.000
417	A	449	LEU	0	0.023	0.003	62.300	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	450	MET	0	-0.025	0.000	64.976	0.000	0.000	0.000	0.000	0.000	0.000
419	A	451	VAL	0	-0.026	0.003	64.453	0.000	0.000	0.000	0.000	0.000	0.000
420	A	452	ALA	0	-0.014	-0.009	63.353	0.000	0.000	0.000	0.000	0.000	0.000
421	A	453	ASN	0	-0.041	-0.028	65.243	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	454	GLY	0	-0.012	0.001	68.743	0.000	0.000	0.000	0.000	0.000	0.000
423	A	455	GLN	0	-0.044	-0.017	70.641	0.000	0.000	0.000	0.000	0.000	0.000
424	A	456	ALA	0	0.009	0.009	69.040	0.001	0.001	0.000	0.000	0.000	0.000
425	A	457	ASP	-1	-0.781	-0.854	69.350	-0.013	-0.013	0.000	0.000	0.000	0.000
426	A	458	ALA	0	0.001	-0.009	65.824	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	459	VAL	0	-0.015	0.004	62.231	0.001	0.001	0.000	0.000	0.000	0.000
428	A	460	VAL	0	-0.026	0.003	62.735	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	461	GLN	0	-0.017	-0.022	58.199	0.000	0.000	0.000	0.000	0.000	0.000
430	A	462	THR	0	0.034	0.009	55.015	0.000	0.000	0.000	0.000	0.000	0.000
431	A	463	GLN	0	0.077	0.036	49.664	0.000	0.000	0.000	0.000	0.000	0.000
432	A	464	ILE	0	-0.012	-0.011	49.337	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	465	SER	0	-0.026	-0.021	51.685	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	466	ALA	0	0.048	0.028	54.114	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	467	SER	0	-0.058	-0.025	50.662	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	468	TYR	0	-0.013	-0.004	48.268	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	469	TYR	0	0.015	-0.010	51.013	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	470	VAL	0	-0.016	-0.007	54.164	0.000	0.000	0.000	0.000	0.000	0.000
439	A	471	ASN	0	-0.042	-0.034	49.346	0.000	0.000	0.000	0.000	0.000	0.000
440	A	472	ARG	1	0.880	0.964	46.555	0.024	0.024	0.000	0.000	0.000	0.000
441	A	473	TYR	0	0.000	-0.008	50.794	0.000	0.000	0.000	0.000	0.000	0.000
442	A	474	PHE	0	-0.007	0.004	54.264	0.000	0.000	0.000	0.000	0.000	0.000
443	A	475	ALA	0	0.081	0.041	52.977	0.000	0.000	0.000	0.000	0.000	0.000
444	A	476	GLY	0	-0.005	0.007	55.104	0.000	0.000	0.000	0.000	0.000	0.000
445	A	477	LYS	1	0.887	0.944	58.066	0.019	0.019	0.000	0.000	0.000	0.000
446	A	478	LEU	0	0.011	0.012	58.760	0.001	0.001	0.000	0.000	0.000	0.000
447	A	479	ARG	1	0.837	0.920	57.648	0.016	0.016	0.000	0.000	0.000	0.000
448	A	480	ILE	0	0.007	0.000	54.272	0.001	0.001	0.000	0.000	0.000	0.000
449	A	481	ALA	0	-0.039	-0.006	58.220	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	482	SER	0	0.021	-0.013	59.182	0.000	0.000	0.000	0.000	0.000	0.000
451	A	483	ALA	0	-0.007	-0.004	57.555	0.000	0.000	0.000	0.000	0.000	0.000
452	A	484	LEU	0	0.005	0.015	59.404	0.000	0.000	0.000	0.000	0.000	0.000
453	A	485	ASP	-1	-0.822	-0.879	61.626	-0.011	-0.011	0.000	0.000	0.000	0.000
454	A	486	LEU	0	-0.040	-0.034	62.487	0.001	0.001	0.000	0.000	0.000	0.000
455	A	487	PRO	0	-0.003	-0.007	61.213	0.000	0.000	0.000	0.000	0.000	0.000
456	A	488	PRO	0	-0.024	-0.016	56.045	0.000	0.000	0.000	0.000	0.000	0.000
457	A	489	ALA	0	0.010	0.024	57.557	0.001	0.001	0.000	0.000	0.000	0.000
458	A	490	GLU	-1	-0.802	-0.891	56.056	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	491	ILE	0	-0.030	-0.014	53.985	0.000	0.000	0.000	0.000	0.000	0.000
460	A	492	ALA	0	0.028	0.011	54.409	0.000	0.000	0.000	0.000	0.000	0.000
461	A	493	LEU	0	0.049	0.034	52.905	0.000	0.000	0.000	0.000	0.000	0.000
462	A	494	ALA	0	-0.017	-0.010	56.805	0.000	0.000	0.000	0.000	0.000	0.000
463	A	495	THR	0	0.046	0.020	60.506	0.000	0.000	0.000	0.000	0.000	0.000
464	A	496	THR	0	0.070	0.030	63.004	0.000	0.000	0.000	0.000	0.000	0.000
465	A	497	ARG	1	0.839	0.915	65.802	0.003	0.003	0.000	0.000	0.000	0.000
466	A	498	GLY	0	0.027	0.020	67.541	0.000	0.000	0.000	0.000	0.000	0.000
467	A	499	GLN	0	0.021	0.026	63.030	0.001	0.001	0.000	0.000	0.000	0.000
468	A	500	THR	0	-0.056	-0.040	62.569	0.000	0.000	0.000	0.000	0.000	0.000
469	A	501	GLU	-1	-0.760	-0.853	60.557	0.002	0.002	0.000	0.000	0.000	0.000
470	A	502	LEU	0	0.040	0.031	57.227	0.000	0.000	0.000	0.000	0.000	0.000
471	A	503	MET	0	0.021	0.015	57.453	0.000	0.000	0.000	0.000	0.000	0.000
472	A	504	SER	0	-0.054	-0.040	57.216	0.000	0.000	0.000	0.000	0.000	0.000
473	A	505	ILE	0	0.011	0.000	53.374	0.000	0.000	0.000	0.000	0.000	0.000
474	A	506	LEU	0	0.024	0.006	52.878	0.000	0.000	0.000	0.000	0.000	0.000
475	A	507	ASN	0	-0.033	-0.019	52.378	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	508	LYS	1	0.804	0.889	51.274	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	509	ALA	0	0.048	0.041	48.488	0.000	0.000	0.000	0.000	0.000	0.000
478	A	510	LEU	0	0.029	0.012	47.567	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	511	TYR	0	-0.082	-0.058	47.886	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	512	SER	0	-0.045	-0.016	44.623	0.000	0.000	0.000	0.000	0.000	0.000
481	A	513	ILE	0	-0.015	0.016	43.280	0.000	0.000	0.000	0.000	0.000	0.000
482	A	514	SER	0	0.011	-0.012	39.371	0.000	0.000	0.000	0.000	0.000	0.000
483	A	515	ASN	0	0.019	-0.020	42.374	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	516	ASP	-1	-0.799	-0.868	37.226	-0.015	-0.015	0.000	0.000	0.000	0.000
485	A	517	GLU	-1	-0.759	-0.832	39.442	-0.011	-0.011	0.000	0.000	0.000	0.000
486	A	518	LEU	0	-0.004	-0.008	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	519	ALA	0	0.003	0.001	41.445	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	520	SER	0	0.018	0.002	38.014	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	521	ILE	0	-0.052	-0.005	39.881	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	522	ILE	0	-0.018	-0.022	42.566	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	523	SER	0	-0.031	-0.027	40.830	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	524	ARG	1	0.908	0.960	38.794	0.020	0.020	0.000	0.000	0.000	0.000
493	A	525	TRP	0	0.030	0.031	41.406	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	526	ARG	1	0.777	0.859	44.987	0.026	0.026	0.000	0.000	0.000	0.000
495	A	527	GLY	0	0.016	0.018	42.339	0.000	0.000	0.000	0.000	0.000	0.000
496	A	528	SER	0	-0.039	-0.035	41.190	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	529	ASP	-1	-0.804	-0.861	43.301	-0.028	-0.028	0.000	0.000	0.000	0.000
498	A	530	GLY	0	0.046	0.011	44.078	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	531	ASP	-1	-0.837	-0.887	45.452	-0.032	-0.032	0.000	0.000	0.000	0.000
500	A	532	PRO	0	0.013	0.008	47.645	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	533	ARG	1	0.886	0.935	49.403	0.026	0.026	0.000	0.000	0.000	0.000
502	A	534	THR	0	0.003	-0.023	47.426	0.001	0.001	0.000	0.000	0.000	0.000
503	A	535	TRP	0	0.006	0.002	42.823	0.001	0.001	0.000	0.000	0.000	0.000
504	A	536	TYR	0	-0.067	-0.042	49.041	0.001	0.001	0.000	0.000	0.000	0.000
505	A	537	ALA	0	0.002	0.007	52.615	0.001	0.001	0.000	0.000	0.000	0.000
506	A	538	TYR	0	0.023	0.006	46.225	0.001	0.001	0.000	0.000	0.000	0.000
507	A	539	ARG	1	0.943	0.975	50.884	0.023	0.023	0.000	0.000	0.000	0.000
508	A	540	ASN	0	-0.036	-0.030	52.037	0.001	0.001	0.000	0.000	0.000	0.000
509	A	541	GLU	-1	-0.895	-0.946	53.393	-0.025	-0.025	0.000	0.000	0.000	0.000
510	A	542	ILE	0	-0.050	-0.031	48.914	0.000	0.000	0.000	0.000	0.000	0.000
511	A	543	TYR	0	-0.081	-0.030	53.392	0.001	0.001	0.000	0.000	0.000	0.000
512	A	544	LEU	0	-0.032	0.005	56.408	0.001	0.001	0.000	0.000	0.000	0.000
513	A	545	GLU	-1	-1.027	-1.012	55.755	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:SER)