FMO DATABASE

FMODB ID: 228ZR

Calculation Name: 2I5K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5K

Chain ID: A

ChEMBL ID:

UniProt ID: P32861

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	470
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8876508.531852
FMO2-HF: Nuclear repulsion	8693149.360603
FMO2-HF: Total energy	-183359.171249
FMO2-MP2: Total energy	-183901.25769

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:22:VAL)

Summations of interaction energy for fragment #1(A:22: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.
-6.284	-2.642	0.032	-1.444	-2.232	0.005

Interaction energy analysis for fragmet #1(A:22:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.009

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	24	ALA	0	0.024	0.023	3.390	-3.990	-1.181	0.030	-1.294	-1.546	0.005
4	A	25	SER	0	0.019	-0.002	3.864	-1.557	-1.170	0.003	-0.083	-0.308	0.000
5	A	26	GLN	0	-0.021	-0.012	3.910	-0.168	0.164	0.000	-0.058	-0.274	0.000
6	A	27	MET	0	0.048	0.052	5.836	0.058	0.058	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.844	0.891	8.364	-0.596	-0.596	0.000	0.000	0.000	0.000
8	A	29	ASN	0	0.009	0.014	9.025	0.022	0.022	0.000	0.000	0.000	0.000
9	A	30	ALA	0	0.003	0.004	9.953	0.001	0.001	0.000	0.000	0.000	0.000
10	A	31	LEU	0	-0.002	0.004	11.651	0.008	0.008	0.000	0.000	0.000	0.000
11	A	32	ASN	0	-0.024	-0.011	13.782	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.811	0.916	13.619	0.065	0.065	0.000	0.000	0.000	0.000
13	A	34	LEU	0	0.015	0.005	17.405	0.014	0.014	0.000	0.000	0.000	0.000
14	A	35	ALA	0	-0.066	-0.042	21.151	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	44	ALA	0	0.048	0.017	28.185	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.895	0.940	30.285	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	46	ALA	0	0.065	0.037	29.535	0.002	0.002	0.000	0.000	0.000	0.000
18	A	47	LYS	1	0.853	0.919	21.912	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	48	PHE	0	0.063	0.037	21.758	0.009	0.009	0.000	0.000	0.000	0.000
20	A	49	GLU	-1	-0.775	-0.907	19.933	0.140	0.140	0.000	0.000	0.000	0.000
21	A	50	ASN	0	-0.028	-0.016	19.886	0.037	0.037	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.808	-0.909	21.522	0.185	0.185	0.000	0.000	0.000	0.000
23	A	52	LEU	0	0.009	0.005	17.404	0.037	0.037	0.000	0.000	0.000	0.000
24	A	53	ASP	-1	-0.842	-0.905	15.534	0.500	0.500	0.000	0.000	0.000	0.000
25	A	54	SER	0	0.029	0.018	16.361	0.088	0.088	0.000	0.000	0.000	0.000
26	A	55	PHE	0	0.005	-0.001	13.432	0.051	0.051	0.000	0.000	0.000	0.000
27	A	56	PHE	0	-0.020	-0.008	8.703	0.153	0.153	0.000	0.000	0.000	0.000
28	A	57	THR	0	-0.023	-0.033	12.238	0.196	0.196	0.000	0.000	0.000	0.000
29	A	58	LEU	0	0.063	0.032	14.036	0.083	0.083	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.006	-0.023	8.209	0.072	0.072	0.000	0.000	0.000	0.000
31	A	60	ARG	1	0.903	0.966	8.009	-1.005	-1.005	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.788	0.866	9.860	-0.317	-0.317	0.000	0.000	0.000	0.000
33	A	62	TYR	0	0.011	0.007	11.161	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.006	-0.002	4.435	-0.061	0.053	-0.001	-0.009	-0.104	0.000
35	A	64	VAL	0	-0.026	-0.020	8.909	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.840	-0.911	10.234	0.386	0.386	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.863	0.943	9.301	-0.484	-0.484	0.000	0.000	0.000	0.000
38	A	67	SER	0	-0.092	-0.029	9.999	-0.151	-0.151	0.000	0.000	0.000	0.000
39	A	68	SER	0	0.027	0.020	12.013	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	69	ARG	1	0.830	0.884	15.116	-0.198	-0.198	0.000	0.000	0.000	0.000
41	A	70	THR	0	0.064	0.036	16.902	0.037	0.037	0.000	0.000	0.000	0.000
42	A	71	THR	0	-0.073	-0.054	19.431	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.015	0.014	23.107	0.004	0.004	0.000	0.000	0.000	0.000
44	A	73	GLU	-1	-0.808	-0.883	25.413	0.142	0.142	0.000	0.000	0.000	0.000
45	A	74	TRP	0	0.068	0.007	27.456	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.918	-0.971	30.485	0.103	0.103	0.000	0.000	0.000	0.000
47	A	76	LYS	1	0.838	0.927	28.186	-0.160	-0.160	0.000	0.000	0.000	0.000
48	A	77	ILE	0	-0.100	-0.037	31.306	0.001	0.001	0.000	0.000	0.000	0.000
49	A	78	LYS	1	0.862	0.941	33.791	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	79	SER	0	-0.023	-0.028	37.168	0.003	0.003	0.000	0.000	0.000	0.000
51	A	80	PRO	0	-0.001	0.001	38.446	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	81	ASN	0	-0.014	0.009	40.778	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	82	PRO	0	-0.007	-0.022	43.863	0.002	0.002	0.000	0.000	0.000	0.000
54	A	83	ASP	-1	-0.874	-0.935	42.902	0.081	0.081	0.000	0.000	0.000	0.000
55	A	84	GLU	-1	-0.888	-0.951	38.465	0.103	0.103	0.000	0.000	0.000	0.000
56	A	85	VAL	0	-0.062	-0.040	40.296	0.004	0.004	0.000	0.000	0.000	0.000
57	A	86	VAL	0	0.012	0.022	42.858	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.940	0.971	46.242	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	88	TYR	0	0.028	-0.015	48.698	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.915	-0.967	50.689	0.053	0.053	0.000	0.000	0.000	0.000
61	A	90	ILE	0	-0.019	-0.013	50.251	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	91	ILE	0	0.038	0.029	47.286	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.099	-0.048	51.900	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	93	GLN	0	-0.047	-0.024	54.746	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	94	GLN	0	0.053	0.011	51.062	0.001	0.001	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.089	-0.021	54.393	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	96	GLU	-1	-0.851	-0.915	55.056	0.046	0.046	0.000	0.000	0.000	0.000
68	A	97	ASN	0	-0.016	-0.012	53.997	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	98	VAL	0	0.092	0.046	54.530	0.001	0.001	0.000	0.000	0.000	0.000
70	A	99	SER	0	-0.011	-0.011	55.105	0.000	0.000	0.000	0.000	0.000	0.000
71	A	100	ASN	0	0.015	-0.004	50.467	0.000	0.000	0.000	0.000	0.000	0.000
72	A	101	LEU	0	0.062	0.041	50.031	0.003	0.003	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.057	-0.027	49.679	0.002	0.002	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.922	0.971	47.043	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	104	LEU	0	-0.020	0.007	44.485	0.004	0.004	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.019	0.002	42.495	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	106	VAL	0	0.021	0.014	42.857	0.003	0.003	0.000	0.000	0.000	0.000
78	A	107	LEU	0	0.004	0.010	36.334	0.000	0.000	0.000	0.000	0.000	0.000
79	A	108	LYS	1	0.871	0.925	39.726	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	109	LEU	0	-0.023	-0.009	33.305	0.001	0.001	0.000	0.000	0.000	0.000
81	A	110	ASN	0	0.023	0.013	35.618	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.042	0.031	32.244	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.040	-0.002	32.406	0.000	0.000	0.000	0.000	0.000	0.000
84	A	113	LEU	0	0.062	0.019	32.126	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	114	GLY	0	0.042	0.006	35.539	0.002	0.002	0.000	0.000	0.000	0.000
86	A	115	THR	0	0.054	0.039	34.809	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	116	SER	0	-0.055	-0.011	35.779	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	117	MET	0	0.031	-0.006	37.659	0.000	0.000	0.000	0.000	0.000	0.000
89	A	118	GLY	0	-0.075	-0.049	40.401	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	119	CYS	0	-0.013	0.001	41.585	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	120	VAL	0	0.054	0.016	38.970	0.001	0.001	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.063	0.059	38.476	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	122	PRO	0	0.024	-0.007	37.686	0.002	0.002	0.000	0.000	0.000	0.000
94	A	123	LYS	1	0.830	0.904	37.880	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	124	SER	0	-0.040	-0.058	39.808	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	125	VAL	0	0.048	0.008	41.966	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.037	-0.009	41.559	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.941	-0.975	45.414	0.031	0.031	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.042	-0.023	47.593	0.000	0.000	0.000	0.000	0.000	0.000
100	A	129	ARG	1	0.826	0.865	49.481	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	130	GLU	-1	-0.895	-0.930	53.081	0.032	0.032	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.040	0.029	54.077	0.000	0.000	0.000	0.000	0.000	0.000
103	A	132	ASN	0	-0.022	0.017	51.919	0.001	0.001	0.000	0.000	0.000	0.000
104	A	133	THR	0	-0.001	0.002	46.822	0.002	0.002	0.000	0.000	0.000	0.000
105	A	134	PHE	0	0.010	-0.007	43.507	0.000	0.000	0.000	0.000	0.000	0.000
106	A	135	LEU	0	0.035	0.010	42.704	0.001	0.001	0.000	0.000	0.000	0.000
107	A	136	ASP	-1	-0.767	-0.844	46.329	0.040	0.040	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.028	-0.014	49.002	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	138	SER	0	0.023	0.024	46.534	0.001	0.001	0.000	0.000	0.000	0.000
110	A	139	VAL	0	0.019	0.009	48.463	0.000	0.000	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.896	0.932	50.328	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	141	GLN	0	0.018	0.002	49.568	0.000	0.000	0.000	0.000	0.000	0.000
113	A	142	ILE	0	0.011	0.008	48.140	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	143	GLU	-1	-0.830	-0.908	51.563	0.038	0.038	0.000	0.000	0.000	0.000
115	A	144	TYR	0	-0.060	-0.027	54.491	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	145	LEU	0	0.038	0.011	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.033	-0.007	52.239	0.000	0.000	0.000	0.000	0.000	0.000
118	A	147	ARG	1	0.825	0.901	55.813	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	148	GLN	0	-0.032	-0.009	58.862	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	149	TYR	0	-0.012	-0.022	55.788	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	ASP	-1	-0.903	-0.924	58.936	0.038	0.038	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.046	-0.032	53.637	0.001	0.001	0.000	0.000	0.000	0.000
123	A	152	ASP	-1	-0.871	-0.929	51.831	0.051	0.051	0.000	0.000	0.000	0.000
124	A	153	VAL	0	0.004	-0.005	47.796	0.002	0.002	0.000	0.000	0.000	0.000
125	A	154	PRO	0	-0.064	-0.011	44.974	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	155	LEU	0	0.003	0.002	44.287	0.003	0.003	0.000	0.000	0.000	0.000
127	A	156	LEU	0	0.009	-0.009	39.222	0.000	0.000	0.000	0.000	0.000	0.000
128	A	157	LEU	0	-0.028	-0.013	39.641	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	MET	0	0.021	0.035	31.685	0.002	0.002	0.000	0.000	0.000	0.000
130	A	159	ASN	0	-0.051	-0.030	35.027	0.000	0.000	0.000	0.000	0.000	0.000
131	A	160	SER	0	0.073	0.036	30.148	0.008	0.008	0.000	0.000	0.000	0.000
132	A	161	PHE	0	0.055	0.026	25.942	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	162	ASN	0	-0.020	-0.004	28.997	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	163	THR	0	-0.006	-0.012	32.584	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	164	ASP	-1	-0.847	-0.911	34.291	0.071	0.071	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.962	0.970	36.281	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.876	-0.935	38.438	0.040	0.040	0.000	0.000	0.000	0.000
138	A	167	THR	0	-0.046	-0.066	38.676	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	168	GLU	-1	-0.860	-0.904	40.061	0.045	0.045	0.000	0.000	0.000	0.000
140	A	169	HIS	0	-0.008	-0.014	41.945	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.031	0.014	43.836	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	171	ILE	0	0.030	-0.008	42.294	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	172	LYS	1	0.849	0.918	44.753	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	173	LYS	1	0.865	0.947	48.472	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.110	-0.088	47.284	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	175	SER	0	0.013	0.001	51.411	0.001	0.001	0.000	0.000	0.000	0.000
147	A	176	ALA	0	-0.047	-0.023	53.047	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	177	ASN	0	0.043	0.035	53.413	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	178	ARG	1	0.782	0.880	53.107	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	179	ILE	0	0.042	0.010	48.223	0.002	0.002	0.000	0.000	0.000	0.000
151	A	180	ARG	1	0.863	0.954	46.601	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	181	ILE	0	-0.006	-0.012	45.013	0.003	0.003	0.000	0.000	0.000	0.000
153	A	182	ARG	1	0.823	0.905	41.932	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	183	SER	0	-0.023	-0.005	38.311	0.000	0.000	0.000	0.000	0.000	0.000
155	A	184	PHE	0	0.043	0.013	32.924	0.000	0.000	0.000	0.000	0.000	0.000
156	A	185	ASN	0	0.019	0.023	31.180	0.006	0.006	0.000	0.000	0.000	0.000
157	A	186	GLN	0	-0.020	-0.013	27.990	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	187	SER	0	0.019	-0.003	24.178	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.803	0.905	24.787	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	189	PHE	0	0.064	0.033	19.390	0.003	0.003	0.000	0.000	0.000	0.000
161	A	190	PRO	0	0.008	0.013	16.602	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	191	ARG	1	0.881	0.958	17.778	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	192	VAL	0	-0.014	-0.006	11.507	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	193	TYR	0	0.021	0.022	13.265	0.020	0.020	0.000	0.000	0.000	0.000
165	A	194	LYS	1	0.848	0.921	12.306	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.885	-0.945	12.024	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	196	SER	0	-0.030	-0.031	9.929	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.074	-0.038	6.774	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	198	LEU	0	0.008	0.018	8.766	0.052	0.052	0.000	0.000	0.000	0.000
170	A	199	PRO	0	0.000	-0.022	10.640	0.044	0.044	0.000	0.000	0.000	0.000
171	A	200	VAL	0	-0.014	0.002	13.803	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	201	PRO	0	-0.036	0.002	17.095	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	202	THR	0	-0.041	-0.025	17.066	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	203	GLU	-1	-0.872	-0.932	18.678	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	204	TYR	0	-0.036	-0.027	22.014	0.012	0.012	0.000	0.000	0.000	0.000
176	A	205	ASP	-1	-0.881	-0.970	23.959	0.049	0.049	0.000	0.000	0.000	0.000
177	A	206	SER	0	0.016	0.028	21.888	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	207	PRO	0	0.007	-0.018	23.483	0.007	0.007	0.000	0.000	0.000	0.000
179	A	208	LEU	0	0.057	0.049	24.876	0.008	0.008	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.927	-0.964	24.834	0.031	0.031	0.000	0.000	0.000	0.000
181	A	210	ALA	0	-0.024	-0.019	20.656	0.008	0.008	0.000	0.000	0.000	0.000
182	A	211	TRP	0	-0.005	0.010	19.962	0.020	0.020	0.000	0.000	0.000	0.000
183	A	212	TYR	0	-0.109	-0.140	18.598	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	213	PRO	0	0.009	0.020	23.542	0.011	0.011	0.000	0.000	0.000	0.000
185	A	214	PRO	0	0.024	0.021	22.030	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.054	0.022	23.852	0.014	0.014	0.000	0.000	0.000	0.000
187	A	216	HIS	0	0.004	-0.010	26.792	0.007	0.007	0.000	0.000	0.000	0.000
188	A	217	GLY	0	0.029	-0.033	26.345	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	218	ASP	-1	-0.815	-0.908	24.803	0.204	0.204	0.000	0.000	0.000	0.000
190	A	219	LEU	0	-0.004	0.002	26.643	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	220	PHE	0	0.065	0.020	27.790	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	221	GLU	-1	-0.814	-0.916	24.020	0.216	0.216	0.000	0.000	0.000	0.000
193	A	222	SER	0	-0.021	-0.017	27.296	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	223	LEU	0	-0.051	-0.022	29.410	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	224	HIS	0	-0.023	-0.029	28.271	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	225	VAL	0	-0.015	0.002	27.074	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	226	SER	0	-0.078	-0.034	30.413	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	227	GLY	0	0.076	0.042	33.778	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.815	-0.913	35.947	0.073	0.073	0.000	0.000	0.000	0.000
200	A	229	LEU	0	-0.005	0.017	32.789	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	230	ASP	-1	-0.878	-0.948	35.601	0.108	0.108	0.000	0.000	0.000	0.000
202	A	231	ALA	0	-0.018	-0.014	38.294	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	232	LEU	0	-0.018	-0.019	38.755	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	233	ILE	0	0.023	0.023	37.778	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	234	ALA	0	-0.024	0.000	41.914	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	235	GLN	0	-0.078	-0.037	43.872	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.011	-0.003	45.613	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.823	0.919	43.205	-0.066	-0.066	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.926	-0.984	42.949	0.078	0.078	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.025	-0.026	41.453	0.006	0.006	0.000	0.000	0.000	0.000
211	A	240	LEU	0	0.035	0.012	36.594	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	241	PHE	0	-0.034	-0.008	40.402	0.002	0.002	0.000	0.000	0.000	0.000
213	A	242	VAL	0	-0.002	0.013	35.523	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.081	0.056	38.924	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	244	ASN	0	-0.004	-0.016	35.327	0.000	0.000	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.059	0.035	37.908	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	246	ASP	-1	-0.916	-0.955	38.554	0.070	0.070	0.000	0.000	0.000	0.000
218	A	247	ASN	0	0.015	0.004	41.177	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	248	LEU	0	0.017	-0.007	42.838	0.000	0.000	0.000	0.000	0.000	0.000
220	A	249	GLY	0	0.019	0.018	46.119	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.040	-0.001	43.533	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	THR	0	-0.010	-0.013	45.546	0.001	0.001	0.000	0.000	0.000	0.000
223	A	252	VAL	0	0.037	0.018	47.243	0.003	0.003	0.000	0.000	0.000	0.000
224	A	253	ASP	-1	-0.841	-0.905	48.286	0.055	0.055	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.037	0.010	49.414	0.003	0.003	0.000	0.000	0.000	0.000
226	A	255	LYS	1	0.862	0.925	51.371	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	256	ILE	0	-0.010	0.005	45.574	0.001	0.001	0.000	0.000	0.000	0.000
228	A	257	LEU	0	-0.013	0.001	46.633	0.003	0.003	0.000	0.000	0.000	0.000
229	A	258	ASN	0	-0.077	-0.081	48.224	0.001	0.001	0.000	0.000	0.000	0.000
230	A	259	HIS	0	0.074	0.033	45.284	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	260	MET	0	-0.033	-0.029	42.802	0.003	0.003	0.000	0.000	0.000	0.000
232	A	261	ILE	0	-0.059	-0.024	45.299	0.002	0.002	0.000	0.000	0.000	0.000
233	A	262	GLU	-1	-0.858	-0.898	47.600	0.058	0.058	0.000	0.000	0.000	0.000
234	A	263	THR	0	-0.028	-0.019	45.382	0.001	0.001	0.000	0.000	0.000	0.000
235	A	264	GLY	0	-0.029	-0.006	44.849	0.002	0.002	0.000	0.000	0.000	0.000
236	A	265	ALA	0	-0.019	0.006	40.982	0.005	0.005	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.813	-0.895	36.627	0.120	0.120	0.000	0.000	0.000	0.000
238	A	267	TYR	0	0.017	-0.018	32.725	0.001	0.001	0.000	0.000	0.000	0.000
239	A	268	ILE	0	0.011	0.021	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	269	MET	0	-0.031	0.011	33.359	0.000	0.000	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.781	-0.896	38.697	0.072	0.072	0.000	0.000	0.000	0.000
242	A	271	LEU	0	-0.030	-0.012	37.833	0.003	0.003	0.000	0.000	0.000	0.000
243	A	272	THR	0	-0.032	0.002	41.337	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	273	ASP	-1	-0.847	-0.926	42.504	0.063	0.063	0.000	0.000	0.000	0.000
245	A	274	LYS	1	0.821	0.934	36.838	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	275	THR	0	-0.099	-0.080	42.827	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	276	ARG	1	0.964	0.961	42.854	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.023	0.007	42.191	0.001	0.001	0.000	0.000	0.000	0.000
249	A	278	ASP	-1	-0.780	-0.881	39.211	0.064	0.064	0.000	0.000	0.000	0.000
250	A	279	VAL	0	0.026	0.008	37.496	0.004	0.004	0.000	0.000	0.000	0.000
251	A	280	LYS	1	0.907	0.940	32.833	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	281	GLY	0	0.024	0.035	33.264	0.004	0.004	0.000	0.000	0.000	0.000
253	A	282	GLY	0	0.075	0.049	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	283	THR	0	-0.064	-0.038	33.359	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	284	LEU	0	0.033	0.013	33.632	0.009	0.009	0.000	0.000	0.000	0.000
256	A	285	ILE	0	-0.053	-0.018	31.024	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	286	SER	0	0.116	0.081	34.296	0.008	0.008	0.000	0.000	0.000	0.000
258	A	287	TYR	0	-0.089	-0.086	27.131	0.003	0.003	0.000	0.000	0.000	0.000
259	A	288	ASP	-1	-0.803	-0.893	28.943	0.163	0.163	0.000	0.000	0.000	0.000
260	A	289	GLY	0	0.007	0.003	31.677	0.007	0.007	0.000	0.000	0.000	0.000
261	A	290	GLN	0	0.015	0.017	29.124	0.006	0.006	0.000	0.000	0.000	0.000
262	A	291	VAL	0	0.054	0.036	33.326	0.000	0.000	0.000	0.000	0.000	0.000
263	A	292	ARG	1	0.910	0.950	26.899	-0.176	-0.176	0.000	0.000	0.000	0.000
264	A	293	LEU	0	0.000	0.001	30.182	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	294	LEU	0	-0.031	0.005	28.383	0.013	0.013	0.000	0.000	0.000	0.000
266	A	295	GLU	-1	-0.817	-0.929	27.443	0.124	0.124	0.000	0.000	0.000	0.000
267	A	296	VAL	0	-0.014	-0.039	28.275	0.003	0.003	0.000	0.000	0.000	0.000
268	A	297	ALA	0	-0.028	-0.006	23.461	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	298	GLN	0	0.029	0.012	22.996	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	299	VAL	0	-0.002	0.008	25.504	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	300	PRO	0	0.024	0.005	26.234	0.002	0.002	0.000	0.000	0.000	0.000
272	A	301	LYS	1	0.887	0.945	23.514	-0.162	-0.162	0.000	0.000	0.000	0.000
273	A	302	GLU	-1	-0.882	-0.943	27.681	0.099	0.099	0.000	0.000	0.000	0.000
274	A	303	HIS	1	0.911	0.942	30.382	-0.096	-0.096	0.000	0.000	0.000	0.000
275	A	304	ILE	0	0.040	0.026	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	305	ASP	-1	-0.978	-0.992	33.199	0.066	0.066	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.866	-0.924	35.735	0.072	0.072	0.000	0.000	0.000	0.000
278	A	307	PHE	0	-0.027	-0.009	32.597	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	308	LYS	1	0.927	0.960	35.215	-0.067	-0.067	0.000	0.000	0.000	0.000
280	A	309	ASN	0	0.046	0.025	37.852	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	310	ILE	0	0.002	0.005	41.099	0.002	0.002	0.000	0.000	0.000	0.000
282	A	311	ARG	1	0.939	0.957	42.654	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	312	LYS	1	0.872	0.944	38.820	-0.071	-0.071	0.000	0.000	0.000	0.000
284	A	313	PHE	0	0.014	0.008	35.581	0.003	0.003	0.000	0.000	0.000	0.000
285	A	314	THR	0	0.038	0.015	40.015	0.001	0.001	0.000	0.000	0.000	0.000
286	A	315	ASN	0	0.048	0.036	40.229	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	316	PHE	0	-0.106	-0.063	37.250	0.003	0.003	0.000	0.000	0.000	0.000
288	A	317	ASN	0	0.099	0.040	33.357	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	318	THR	0	-0.108	-0.049	37.027	0.000	0.000	0.000	0.000	0.000	0.000
290	A	319	ASN	0	-0.035	-0.040	34.139	0.003	0.003	0.000	0.000	0.000	0.000
291	A	320	ASN	0	-0.043	-0.001	37.119	0.002	0.002	0.000	0.000	0.000	0.000
292	A	321	LEU	0	-0.031	-0.025	34.054	0.001	0.001	0.000	0.000	0.000	0.000
293	A	322	TRP	0	0.005	0.000	38.388	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	323	ILE	0	0.005	-0.005	34.936	0.005	0.005	0.000	0.000	0.000	0.000
295	A	324	ASN	0	0.040	0.022	38.069	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	325	LEU	0	0.048	0.017	36.959	0.007	0.007	0.000	0.000	0.000	0.000
297	A	326	LYS	1	0.923	0.969	36.309	-0.081	-0.081	0.000	0.000	0.000	0.000
298	A	327	ALA	0	0.009	0.004	35.468	0.005	0.005	0.000	0.000	0.000	0.000
299	A	328	VAL	0	-0.015	-0.011	31.716	0.010	0.010	0.000	0.000	0.000	0.000
300	A	329	LYS	1	0.852	0.953	31.605	-0.116	-0.116	0.000	0.000	0.000	0.000
301	A	330	ARG	1	0.850	0.899	31.685	-0.124	-0.124	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.024	-0.014	29.161	0.011	0.011	0.000	0.000	0.000	0.000
303	A	332	ILE	0	0.004	0.010	27.350	0.017	0.017	0.000	0.000	0.000	0.000
304	A	333	GLU	-1	-0.918	-0.960	26.708	0.176	0.176	0.000	0.000	0.000	0.000
305	A	334	SER	0	-0.124	-0.056	27.013	0.009	0.009	0.000	0.000	0.000	0.000
306	A	335	SER	0	-0.019	-0.017	22.322	0.022	0.022	0.000	0.000	0.000	0.000
307	A	336	ASN	0	-0.053	-0.025	23.204	0.022	0.022	0.000	0.000	0.000	0.000
308	A	337	LEU	0	0.003	0.016	25.184	0.003	0.003	0.000	0.000	0.000	0.000
309	A	338	GLU	-1	-0.827	-0.921	18.542	0.515	0.515	0.000	0.000	0.000	0.000
310	A	339	MET	0	-0.070	-0.013	22.759	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.924	-0.963	21.236	0.277	0.277	0.000	0.000	0.000	0.000
312	A	341	ILE	0	0.035	0.020	16.389	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	342	ILE	0	-0.025	-0.016	19.569	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	343	PRO	0	-0.023	-0.012	17.337	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	344	ASN	0	-0.008	-0.002	18.905	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	345	GLN	0	0.065	0.057	18.382	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	346	LYS	1	0.827	0.904	20.351	-0.115	-0.115	0.000	0.000	0.000	0.000
318	A	347	THR	0	0.056	0.013	21.093	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	ILE	0	-0.021	-0.007	22.654	0.005	0.005	0.000	0.000	0.000	0.000
320	A	349	THR	0	0.012	0.007	23.505	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	350	ARG	1	0.889	0.940	21.089	0.033	0.033	0.000	0.000	0.000	0.000
322	A	351	ASP	-1	-0.830	-0.902	23.966	-0.040	-0.040	0.000	0.000	0.000	0.000
323	A	352	GLY	0	-0.015	-0.008	23.055	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	353	HIS	0	-0.031	-0.018	18.810	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	354	GLU	-1	-0.803	-0.902	14.592	-0.133	-0.133	0.000	0.000	0.000	0.000
326	A	355	ILE	0	0.018	0.016	17.899	0.019	0.019	0.000	0.000	0.000	0.000
327	A	356	ASN	0	-0.132	-0.061	18.351	0.012	0.012	0.000	0.000	0.000	0.000
328	A	357	VAL	0	0.038	0.018	16.862	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.045	-0.038	13.144	0.004	0.004	0.000	0.000	0.000	0.000
330	A	359	GLN	0	-0.038	-0.010	17.004	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	360	LEU	0	0.020	0.028	13.605	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	361	GLU	-1	-0.868	-0.885	18.250	0.160	0.160	0.000	0.000	0.000	0.000
333	A	362	THR	0	0.013	0.002	21.448	0.016	0.016	0.000	0.000	0.000	0.000
334	A	363	ALA	0	0.007	-0.005	24.001	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	364	CYS	0	0.021	0.056	27.553	0.005	0.005	0.000	0.000	0.000	0.000
336	A	365	GLY	0	0.021	0.005	29.921	0.000	0.000	0.000	0.000	0.000	0.000
337	A	366	ALA	0	0.003	-0.014	26.926	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	367	ALA	0	0.006	-0.011	27.898	0.006	0.006	0.000	0.000	0.000	0.000
339	A	368	ILE	0	-0.055	-0.007	28.855	0.001	0.001	0.000	0.000	0.000	0.000
340	A	369	ARG	1	0.922	0.970	23.727	-0.257	-0.257	0.000	0.000	0.000	0.000
341	A	370	HIS	0	-0.054	-0.025	24.893	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	371	PHE	0	-0.005	0.012	29.929	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	372	ASP	-1	-0.829	-0.905	33.507	0.135	0.135	0.000	0.000	0.000	0.000
344	A	373	GLY	0	-0.012	-0.016	36.406	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	374	ALA	0	-0.019	-0.010	35.796	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	375	HIS	0	0.003	0.015	37.840	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	376	GLY	0	0.008	0.000	39.360	0.001	0.001	0.000	0.000	0.000	0.000
348	A	377	VAL	0	0.021	0.014	40.633	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	378	VAL	0	-0.008	-0.005	43.869	0.001	0.001	0.000	0.000	0.000	0.000
350	A	379	VAL	0	-0.002	0.004	44.517	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	380	PRO	0	0.030	0.018	47.229	0.000	0.000	0.000	0.000	0.000	0.000
352	A	381	ARG	1	0.940	0.953	42.971	-0.059	-0.059	0.000	0.000	0.000	0.000
353	A	382	SER	0	0.058	0.033	47.502	0.001	0.001	0.000	0.000	0.000	0.000
354	A	383	ARG	1	0.851	0.923	45.061	-0.067	-0.067	0.000	0.000	0.000	0.000
355	A	384	PHE	0	-0.081	-0.041	39.359	0.004	0.004	0.000	0.000	0.000	0.000
356	A	385	LEU	0	0.020	0.010	44.788	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	386	PRO	0	-0.032	0.000	40.802	0.000	0.000	0.000	0.000	0.000	0.000
358	A	387	VAL	0	0.056	0.031	42.465	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	388	LYS	1	0.799	0.883	35.883	-0.072	-0.072	0.000	0.000	0.000	0.000
360	A	389	THR	0	-0.033	-0.023	40.381	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	390	CYS	0	0.006	0.004	42.851	0.001	0.001	0.000	0.000	0.000	0.000
362	A	391	SER	0	0.071	0.037	45.747	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	392	ASP	-1	-0.782	-0.880	43.289	0.050	0.050	0.000	0.000	0.000	0.000
364	A	393	LEU	0	-0.034	-0.022	46.559	0.000	0.000	0.000	0.000	0.000	0.000
365	A	394	LEU	0	0.006	0.018	48.483	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	395	LEU	0	0.024	0.018	48.931	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	396	VAL	0	-0.007	0.003	48.551	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	397	LYS	1	0.881	0.962	51.108	-0.032	-0.032	0.000	0.000	0.000	0.000
369	A	398	SER	0	0.025	0.013	53.942	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	399	ASP	-1	-0.816	-0.916	56.634	0.028	0.028	0.000	0.000	0.000	0.000
371	A	400	LEU	0	0.024	0.008	54.116	0.000	0.000	0.000	0.000	0.000	0.000
372	A	401	PHE	0	-0.012	-0.004	51.802	0.001	0.001	0.000	0.000	0.000	0.000
373	A	402	ARG	1	0.830	0.911	57.045	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	403	LEU	0	-0.013	-0.002	54.402	0.002	0.002	0.000	0.000	0.000	0.000
375	A	404	GLU	-1	-0.816	-0.898	57.022	0.036	0.036	0.000	0.000	0.000	0.000
376	A	405	HIS	0	-0.027	-0.031	56.994	0.001	0.001	0.000	0.000	0.000	0.000
377	A	406	GLY	0	0.037	0.012	53.513	0.001	0.001	0.000	0.000	0.000	0.000
378	A	407	SER	0	-0.005	0.001	52.120	0.003	0.003	0.000	0.000	0.000	0.000
379	A	408	LEU	0	-0.014	-0.003	50.696	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	409	LYS	1	0.856	0.927	53.977	-0.038	-0.038	0.000	0.000	0.000	0.000
381	A	410	LEU	0	-0.026	-0.009	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	411	ASP	-1	-0.811	-0.898	56.753	0.029	0.029	0.000	0.000	0.000	0.000
383	A	412	PRO	0	0.023	-0.006	60.153	0.001	0.001	0.000	0.000	0.000	0.000
384	A	413	SER	0	-0.020	-0.006	62.302	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	ARG	1	0.799	0.901	55.762	-0.033	-0.033	0.000	0.000	0.000	0.000
386	A	415	PHE	0	0.020	0.014	59.183	0.001	0.001	0.000	0.000	0.000	0.000
387	A	416	GLY	0	0.000	0.002	56.264	0.000	0.000	0.000	0.000	0.000	0.000
388	A	417	PRO	0	-0.047	-0.013	52.128	0.001	0.001	0.000	0.000	0.000	0.000
389	A	418	ASN	0	0.048	0.005	49.849	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	419	PRO	0	0.013	0.026	52.461	0.000	0.000	0.000	0.000	0.000	0.000
391	A	420	LEU	0	-0.086	-0.039	47.065	0.002	0.002	0.000	0.000	0.000	0.000
392	A	421	ILE	0	0.083	0.024	49.432	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	422	LYS	1	0.902	0.965	42.777	-0.041	-0.041	0.000	0.000	0.000	0.000
394	A	423	LEU	0	0.008	-0.001	47.874	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	424	GLY	0	-0.024	-0.010	46.573	0.001	0.001	0.000	0.000	0.000	0.000
396	A	425	SER	0	0.059	0.011	43.659	0.001	0.001	0.000	0.000	0.000	0.000
397	A	426	HIS	0	-0.041	-0.013	45.403	0.000	0.000	0.000	0.000	0.000	0.000
398	A	427	PHE	0	0.004	-0.005	47.446	0.000	0.000	0.000	0.000	0.000	0.000
399	A	428	LYS	1	0.861	0.961	39.588	-0.039	-0.039	0.000	0.000	0.000	0.000
400	A	429	LYS	1	0.963	0.966	40.582	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	430	VAL	0	0.075	0.012	44.314	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	431	SER	0	-0.044	-0.008	46.721	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	432	GLY	0	0.031	0.024	47.974	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	433	PHE	0	0.037	0.005	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	434	ASN	0	0.017	-0.006	50.261	0.000	0.000	0.000	0.000	0.000	0.000
406	A	435	ALA	0	-0.038	-0.012	52.470	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	436	ARG	1	0.836	0.921	51.512	-0.019	-0.019	0.000	0.000	0.000	0.000
408	A	437	ILE	0	-0.011	-0.009	53.251	0.000	0.000	0.000	0.000	0.000	0.000
409	A	438	PRO	0	-0.012	0.013	55.617	0.001	0.001	0.000	0.000	0.000	0.000
410	A	439	HIS	0	-0.012	-0.012	57.568	0.001	0.001	0.000	0.000	0.000	0.000
411	A	440	ILE	0	-0.039	-0.012	54.488	0.000	0.000	0.000	0.000	0.000	0.000
412	A	441	PRO	0	-0.010	0.004	56.898	0.000	0.000	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.903	0.950	59.194	-0.021	-0.021	0.000	0.000	0.000	0.000
414	A	443	ILE	0	-0.009	-0.032	55.252	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	444	VAL	0	-0.015	0.000	58.735	0.001	0.001	0.000	0.000	0.000	0.000
416	A	445	GLU	-1	-0.895	-0.952	60.598	0.024	0.024	0.000	0.000	0.000	0.000
417	A	446	LEU	0	-0.039	0.005	55.352	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	447	ASP	-1	-0.876	-0.961	56.170	0.029	0.029	0.000	0.000	0.000	0.000
419	A	448	HIS	0	-0.016	-0.001	51.428	0.002	0.002	0.000	0.000	0.000	0.000
420	A	449	LEU	0	0.019	0.023	53.152	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	450	THR	0	-0.017	-0.016	50.672	0.002	0.002	0.000	0.000	0.000	0.000
422	A	451	ILE	0	-0.013	-0.004	51.122	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	452	THR	0	0.021	0.007	49.740	0.001	0.001	0.000	0.000	0.000	0.000
424	A	453	GLY	0	0.031	0.017	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	454	ASN	0	-0.023	-0.003	51.650	0.002	0.002	0.000	0.000	0.000	0.000
426	A	455	VAL	0	0.008	-0.003	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	456	PHE	0	0.003	-0.011	55.229	0.001	0.001	0.000	0.000	0.000	0.000
428	A	457	LEU	0	-0.008	-0.005	56.498	0.000	0.000	0.000	0.000	0.000	0.000
429	A	458	GLY	0	0.029	0.034	59.483	0.000	0.000	0.000	0.000	0.000	0.000
430	A	459	LYS	1	0.872	0.909	62.057	-0.017	-0.017	0.000	0.000	0.000	0.000
431	A	460	ASP	-1	-0.832	-0.914	64.091	0.019	0.019	0.000	0.000	0.000	0.000
432	A	461	VAL	0	0.020	0.056	61.503	0.000	0.000	0.000	0.000	0.000	0.000
433	A	462	THR	0	-0.025	-0.013	62.794	0.001	0.001	0.000	0.000	0.000	0.000
434	A	463	LEU	0	-0.055	-0.026	57.386	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	464	ARG	1	0.952	0.982	60.592	-0.020	-0.020	0.000	0.000	0.000	0.000
436	A	465	GLY	0	0.044	0.026	60.404	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	466	THR	0	0.009	0.002	56.281	0.002	0.002	0.000	0.000	0.000	0.000
438	A	467	VAL	0	-0.001	0.021	57.320	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	468	ILE	0	0.000	-0.010	54.343	0.001	0.001	0.000	0.000	0.000	0.000
440	A	469	ILE	0	0.016	0.032	55.593	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	470	VAL	0	-0.008	-0.008	53.201	0.001	0.001	0.000	0.000	0.000	0.000
442	A	471	CYS	0	-0.062	-0.002	54.301	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	472	SER	0	0.059	0.009	53.616	0.001	0.001	0.000	0.000	0.000	0.000
444	A	473	ASP	-1	-0.904	-0.949	49.769	0.010	0.010	0.000	0.000	0.000	0.000
445	A	474	GLY	0	-0.042	-0.020	52.775	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	475	HIS	0	0.014	0.034	54.723	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	476	LYS	1	0.893	0.908	56.022	-0.010	-0.010	0.000	0.000	0.000	0.000
448	A	477	ILE	0	-0.044	-0.025	57.896	0.000	0.000	0.000	0.000	0.000	0.000
449	A	478	ASP	-1	-0.792	-0.882	59.105	0.014	0.014	0.000	0.000	0.000	0.000
450	A	479	ILE	0	-0.032	-0.024	59.836	0.000	0.000	0.000	0.000	0.000	0.000
451	A	480	PRO	0	0.028	0.007	62.723	0.000	0.000	0.000	0.000	0.000	0.000
452	A	481	ASN	0	0.022	0.011	65.971	0.001	0.001	0.000	0.000	0.000	0.000
453	A	482	GLY	0	0.008	0.003	66.480	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	483	SER	0	-0.054	-0.026	65.282	0.000	0.000	0.000	0.000	0.000	0.000
455	A	484	ILE	0	0.018	-0.004	65.451	0.001	0.001	0.000	0.000	0.000	0.000
456	A	485	LEU	0	-0.043	-0.021	61.361	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	486	GLU	-1	-0.852	-0.957	62.947	0.022	0.022	0.000	0.000	0.000	0.000
458	A	487	ASN	0	0.014	0.018	61.706	0.000	0.000	0.000	0.000	0.000	0.000
459	A	488	VAL	0	-0.021	-0.002	61.366	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	489	VAL	0	0.010	-0.001	58.132	0.001	0.001	0.000	0.000	0.000	0.000
461	A	490	VAL	0	-0.034	-0.024	59.591	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	491	THR	0	0.011	-0.017	57.980	0.000	0.000	0.000	0.000	0.000	0.000
463	A	492	GLY	0	0.001	0.003	59.658	0.000	0.000	0.000	0.000	0.000	0.000
464	A	493	ASN	0	-0.074	-0.055	59.953	0.000	0.000	0.000	0.000	0.000	0.000
465	A	494	LEU	0	0.019	0.029	61.976	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	495	GLN	0	0.016	-0.001	62.255	0.001	0.001	0.000	0.000	0.000	0.000
467	A	496	ILE	0	0.000	0.001	64.581	0.000	0.000	0.000	0.000	0.000	0.000
468	A	497	LEU	0	-0.022	-0.019	65.657	0.000	0.000	0.000	0.000	0.000	0.000
469	A	498	GLU	-1	-0.965	-0.979	67.822	0.010	0.010	0.000	0.000	0.000	0.000
470	A	499	HIS	0	-0.002	0.012	69.776	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:VAL)