FMO DATABASE

FMODB ID: LJ549

Calculation Name: 2Q06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q06

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PX50

Base Structure: X-ray

Registration Date: 2023-06-21

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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8731792.584846
FMO2-HF: Nuclear repulsion	8542669.298866
FMO2-HF: Total energy	-189123.28598
FMO2-MP2: Total energy	-189662.148724

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:ALA)

Summations of interaction energy for fragment #1(A:22:ALA)

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.
0.11	3.704	0.24	-1.368	-2.468	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.017

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	GLU	-1	-0.879	-0.921	2.674	1.171	3.653	0.183	-1.028	-1.638	0.004
4	A	25	ILE	0	-0.013	0.009	2.907	-1.562	-0.575	0.058	-0.327	-0.719	0.001
5	A	26	ARG	1	0.769	0.858	4.700	0.195	0.320	-0.001	-0.013	-0.111	0.000
6	A	27	ALA	0	0.083	0.039	7.248	0.116	0.116	0.000	0.000	0.000	0.000
7	A	28	SER	0	-0.029	-0.026	7.100	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	29	VAL	0	-0.045	-0.028	9.179	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.054	0.028	10.984	0.003	0.003	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.834	0.886	12.640	-0.199	-0.199	0.000	0.000	0.000	0.000
11	A	32	MET	0	-0.049	-0.016	14.100	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	33	VAL	0	-0.011	-0.010	15.233	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.098	0.038	16.830	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	35	GLY	0	-0.026	0.015	18.399	0.004	0.004	0.000	0.000	0.000	0.000
15	A	36	ILE	0	-0.081	-0.041	19.715	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.044	0.021	21.525	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	38	ARG	1	0.886	0.925	19.004	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	39	PHE	0	0.001	-0.011	24.335	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	40	TYR	0	-0.040	-0.030	25.963	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.054	0.035	26.687	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	42	GLN	0	0.000	0.015	29.077	0.002	0.002	0.000	0.000	0.000	0.000
22	A	43	MET	0	0.008	0.003	30.355	0.000	0.000	0.000	0.000	0.000	0.000
23	A	44	CYS	0	-0.025	-0.014	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	45	THR	0	-0.033	-0.016	33.779	0.000	0.000	0.000	0.000	0.000	0.000
25	A	46	GLU	-1	-0.843	-0.918	34.785	0.018	0.018	0.000	0.000	0.000	0.000
26	A	47	LEU	0	-0.037	-0.016	34.907	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	48	LYS	1	0.806	0.905	38.229	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.039	-0.004	35.334	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	50	SER	0	0.059	0.029	38.242	0.000	0.000	0.000	0.000	0.000	0.000
30	A	51	ASP	-1	-0.781	-0.878	35.050	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	52	GLN	0	0.026	0.012	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.821	-0.914	37.508	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	54	GLY	0	0.027	0.017	34.241	0.000	0.000	0.000	0.000	0.000	0.000
34	A	55	ARG	1	0.870	0.915	32.238	0.013	0.013	0.000	0.000	0.000	0.000
35	A	56	LEU	0	-0.016	0.019	33.363	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	57	ILE	0	-0.004	-0.006	29.883	0.001	0.001	0.000	0.000	0.000	0.000
37	A	58	GLN	0	-0.006	-0.019	32.668	0.001	0.001	0.000	0.000	0.000	0.000
38	A	59	ASN	0	0.031	0.008	35.111	0.002	0.002	0.000	0.000	0.000	0.000
39	A	60	SER	0	0.006	-0.009	28.632	0.003	0.003	0.000	0.000	0.000	0.000
40	A	61	ILE	0	-0.013	-0.005	30.390	0.002	0.002	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.060	-0.045	31.429	0.002	0.002	0.000	0.000	0.000	0.000
42	A	63	ILE	0	0.063	0.033	29.506	0.003	0.003	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.732	-0.834	26.423	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	65	ARG	1	0.870	0.932	28.664	0.013	0.013	0.000	0.000	0.000	0.000
45	A	66	MET	0	-0.037	-0.003	30.787	0.001	0.001	0.000	0.000	0.000	0.000
46	A	67	VAL	0	0.015	0.016	26.285	0.003	0.003	0.000	0.000	0.000	0.000
47	A	68	LEU	0	-0.030	-0.013	24.942	0.004	0.004	0.000	0.000	0.000	0.000
48	A	69	SER	0	-0.062	-0.017	28.575	0.002	0.002	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.035	0.025	30.769	0.000	0.000	0.000	0.000	0.000	0.000
50	A	71	PHE	0	-0.042	-0.012	26.588	0.005	0.005	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.854	-0.908	28.175	0.013	0.013	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.739	-0.837	30.629	0.026	0.026	0.000	0.000	0.000	0.000
53	A	74	ARG	1	0.911	0.953	32.434	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.782	0.859	26.751	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	76	ASN	0	0.003	0.000	25.920	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.875	0.914	27.560	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	78	TYR	0	-0.007	0.006	30.147	0.002	0.002	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.868	0.904	44.232	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.831	-0.925	41.046	0.009	0.009	0.000	0.000	0.000	0.000
60	A	89	PRO	0	0.019	0.052	43.102	0.000	0.000	0.000	0.000	0.000	0.000
61	A	90	LYS	1	0.861	0.900	38.772	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.847	0.913	38.571	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	92	THR	0	-0.038	-0.035	34.307	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.051	0.013	37.539	0.001	0.001	0.000	0.000	0.000	0.000
65	A	94	GLY	0	-0.007	-0.002	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.024	-0.027	38.660	0.001	0.001	0.000	0.000	0.000	0.000
67	A	96	ILE	0	0.041	0.050	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	97	TYR	0	0.004	-0.015	38.826	0.000	0.000	0.000	0.000	0.000	0.000
69	A	98	ARG	1	0.870	0.929	40.453	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	99	ARG	1	0.876	0.929	43.078	0.008	0.008	0.000	0.000	0.000	0.000
71	A	100	ARG	1	0.826	0.894	45.237	0.001	0.001	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.891	-0.944	48.454	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	102	GLY	0	0.053	0.041	49.920	0.000	0.000	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.829	0.906	48.778	0.005	0.005	0.000	0.000	0.000	0.000
75	A	104	TRP	0	0.018	-0.007	40.067	0.001	0.001	0.000	0.000	0.000	0.000
76	A	105	VAL	0	0.005	0.008	45.693	0.000	0.000	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.823	0.888	43.046	0.007	0.007	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.795	-0.862	43.637	0.000	0.000	0.000	0.000	0.000	0.000
79	A	108	LEU	0	-0.045	-0.016	41.948	0.001	0.001	0.000	0.000	0.000	0.000
80	A	109	ILE	0	0.017	0.019	38.050	0.001	0.001	0.000	0.000	0.000	0.000
81	A	110	LEU	0	0.005	-0.016	40.489	0.000	0.000	0.000	0.000	0.000	0.000
82	A	111	TYR	0	0.055	0.025	36.787	0.000	0.000	0.000	0.000	0.000	0.000
83	A	112	ASP	-1	-0.803	-0.882	38.307	0.017	0.017	0.000	0.000	0.000	0.000
84	A	113	LYS	1	0.881	0.935	34.374	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	114	GLU	-1	-0.801	-0.911	33.277	0.028	0.028	0.000	0.000	0.000	0.000
86	A	115	GLU	-1	-0.795	-0.865	33.458	0.033	0.033	0.000	0.000	0.000	0.000
87	A	116	ILE	0	0.008	-0.004	30.183	0.002	0.002	0.000	0.000	0.000	0.000
88	A	117	ARG	1	0.818	0.892	29.030	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.879	0.937	28.714	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	119	ILE	0	-0.018	0.001	28.909	0.003	0.003	0.000	0.000	0.000	0.000
91	A	120	TRP	0	-0.034	-0.029	20.794	0.002	0.002	0.000	0.000	0.000	0.000
92	A	121	ARG	1	0.877	0.911	24.538	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	122	GLN	0	0.022	0.023	24.566	0.014	0.014	0.000	0.000	0.000	0.000
94	A	123	ALA	0	-0.037	-0.012	24.632	0.004	0.004	0.000	0.000	0.000	0.000
95	A	124	ASN	0	-0.053	-0.038	19.898	0.004	0.004	0.000	0.000	0.000	0.000
96	A	125	ASN	0	-0.006	0.010	20.020	0.018	0.018	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.075	0.047	22.124	0.009	0.009	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.833	-0.871	17.767	0.209	0.209	0.000	0.000	0.000	0.000
99	A	128	ASP	-1	-0.829	-0.921	22.006	0.071	0.071	0.000	0.000	0.000	0.000
100	A	129	ALA	0	0.073	0.036	16.757	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	130	THR	0	0.006	-0.001	18.129	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	131	ALA	0	0.025	0.024	14.984	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.094	0.046	17.023	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	133	LEU	0	-0.005	-0.002	18.948	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	134	THR	0	-0.079	-0.066	18.348	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	135	HIS	0	0.083	0.050	17.425	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	136	MET	0	0.031	0.026	19.498	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	137	MET	0	-0.015	0.008	22.095	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	138	ILE	0	-0.035	-0.031	18.382	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	139	TRP	0	0.023	0.011	22.485	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	140	HIS	0	-0.038	-0.035	23.937	0.001	0.001	0.000	0.000	0.000	0.000
112	A	141	SER	0	-0.021	-0.008	25.712	0.002	0.002	0.000	0.000	0.000	0.000
113	A	142	ASN	0	-0.015	0.003	22.119	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	143	LEU	0	0.056	0.026	26.127	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	144	ASN	0	-0.027	0.000	29.177	0.001	0.001	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.759	-0.880	27.403	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	146	ALA	0	0.056	0.041	29.620	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	147	THR	0	-0.038	-0.023	31.398	0.003	0.003	0.000	0.000	0.000	0.000
119	A	148	TYR	0	-0.024	-0.027	34.266	0.003	0.003	0.000	0.000	0.000	0.000
120	A	149	GLN	0	0.154	0.079	35.305	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	150	ARG	1	0.768	0.871	30.159	0.038	0.038	0.000	0.000	0.000	0.000
122	A	151	THR	0	0.046	0.017	37.416	0.001	0.001	0.000	0.000	0.000	0.000
123	A	152	ARG	1	0.996	0.991	39.844	0.016	0.016	0.000	0.000	0.000	0.000
124	A	153	ALA	0	-0.041	-0.020	37.420	0.002	0.002	0.000	0.000	0.000	0.000
125	A	154	LEU	0	0.028	0.020	35.414	0.001	0.001	0.000	0.000	0.000	0.000
126	A	155	VAL	0	0.115	0.057	39.041	0.001	0.001	0.000	0.000	0.000	0.000
127	A	156	ARG	1	0.894	0.945	41.317	0.016	0.016	0.000	0.000	0.000	0.000
128	A	157	THR	0	-0.049	-0.027	37.323	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	GLY	0	-0.015	-0.004	40.656	0.000	0.000	0.000	0.000	0.000	0.000
130	A	159	MET	0	-0.018	0.004	34.397	0.000	0.000	0.000	0.000	0.000	0.000
131	A	160	ASP	-1	-0.745	-0.868	39.337	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	161	PRO	0	0.003	-0.014	38.715	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	162	ARG	1	0.898	0.927	39.071	0.030	0.030	0.000	0.000	0.000	0.000
134	A	163	MET	0	-0.047	-0.009	34.616	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	164	CYS	0	0.002	0.012	33.512	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	165	SER	0	0.059	0.031	30.195	0.000	0.000	0.000	0.000	0.000	0.000
137	A	166	LEU	0	-0.028	-0.001	28.947	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	167	MET	0	-0.071	-0.012	29.244	0.000	0.000	0.000	0.000	0.000	0.000
139	A	168	GLN	0	0.136	0.075	22.885	0.000	0.000	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.031	0.016	25.494	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	SER	0	-0.088	-0.069	26.366	0.006	0.006	0.000	0.000	0.000	0.000
142	A	171	THR	0	-0.056	-0.036	29.217	0.004	0.004	0.000	0.000	0.000	0.000
143	A	172	LEU	0	-0.004	0.003	22.777	0.003	0.003	0.000	0.000	0.000	0.000
144	A	173	PRO	0	-0.015	0.028	26.416	0.001	0.001	0.000	0.000	0.000	0.000
145	A	174	ARG	1	1.024	0.999	27.820	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.884	0.930	25.580	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	176	SER	0	0.074	0.024	23.505	0.004	0.004	0.000	0.000	0.000	0.000
148	A	177	GLY	0	0.026	0.020	20.460	0.002	0.002	0.000	0.000	0.000	0.000
149	A	178	ALA	0	0.024	0.008	17.686	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	179	ALA	0	0.053	0.021	14.914	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	180	GLY	0	0.038	0.013	16.485	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	181	ALA	0	-0.007	-0.014	19.856	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	182	ALA	0	-0.009	-0.003	16.939	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	183	ILE	0	0.022	0.021	18.456	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	184	LYS	1	0.763	0.889	21.015	0.026	0.026	0.000	0.000	0.000	0.000
156	A	185	GLY	0	0.091	0.053	24.063	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	186	VAL	0	0.025	0.004	26.034	0.005	0.005	0.000	0.000	0.000	0.000
158	A	187	GLY	0	0.080	0.035	27.908	0.005	0.005	0.000	0.000	0.000	0.000
159	A	188	THR	0	-0.032	-0.036	27.837	0.006	0.006	0.000	0.000	0.000	0.000
160	A	189	MET	0	-0.017	0.008	25.365	0.003	0.003	0.000	0.000	0.000	0.000
161	A	190	VAL	0	0.048	0.023	28.907	0.004	0.004	0.000	0.000	0.000	0.000
162	A	191	MET	0	-0.006	0.002	32.303	0.004	0.004	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.880	-0.937	28.533	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	193	LEU	0	-0.004	-0.002	30.271	0.004	0.004	0.000	0.000	0.000	0.000
165	A	194	ILE	0	0.044	0.019	33.569	0.003	0.003	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.809	0.910	35.672	0.016	0.016	0.000	0.000	0.000	0.000
167	A	196	MET	0	-0.065	-0.032	33.630	0.002	0.002	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.050	0.023	36.965	0.002	0.002	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.909	0.965	39.379	0.018	0.018	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.838	0.905	40.523	0.007	0.007	0.000	0.000	0.000	0.000
171	A	200	GLY	0	-0.028	-0.015	41.769	0.001	0.001	0.000	0.000	0.000	0.000
172	A	201	ILE	0	-0.036	0.001	42.633	0.001	0.001	0.000	0.000	0.000	0.000
173	A	202	ASN	0	-0.019	-0.016	45.334	0.001	0.001	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.739	-0.833	45.147	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	204	ARG	1	0.887	0.939	46.999	0.002	0.002	0.000	0.000	0.000	0.000
176	A	205	ASN	0	-0.018	-0.016	45.006	0.001	0.001	0.000	0.000	0.000	0.000
177	A	206	PHE	0	0.018	0.008	37.435	0.001	0.001	0.000	0.000	0.000	0.000
178	A	207	TRP	0	-0.004	-0.003	36.558	0.002	0.002	0.000	0.000	0.000	0.000
179	A	208	ARG	1	0.946	0.979	41.309	0.001	0.001	0.000	0.000	0.000	0.000
180	A	209	GLY	0	0.075	0.033	42.451	0.000	0.000	0.000	0.000	0.000	0.000
181	A	210	GLU	-1	-0.764	-0.849	40.290	0.011	0.011	0.000	0.000	0.000	0.000
182	A	211	ASN	0	0.021	-0.002	38.562	0.001	0.001	0.000	0.000	0.000	0.000
183	A	212	GLY	0	0.044	0.043	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.921	0.968	36.049	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	214	ARG	1	0.855	0.896	33.968	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	215	THR	0	-0.019	-0.028	33.135	0.000	0.000	0.000	0.000	0.000	0.000
187	A	216	ARG	1	0.770	0.880	34.629	0.006	0.006	0.000	0.000	0.000	0.000
188	A	217	ILE	0	0.037	0.004	29.944	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.071	-0.025	29.210	0.000	0.000	0.000	0.000	0.000	0.000
190	A	219	TYR	0	0.046	0.005	29.436	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	220	GLU	-1	-0.707	-0.836	30.339	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	221	ARG	1	0.919	0.958	23.932	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	222	MET	0	-0.028	-0.016	25.797	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	223	CYS	0	0.018	0.018	27.101	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	224	ASN	0	0.034	0.005	24.617	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	225	ILE	0	-0.042	-0.017	20.773	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	226	LEU	0	-0.004	0.002	23.101	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	227	LYS	1	0.822	0.913	25.454	0.032	0.032	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.013	-0.003	21.629	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.792	0.869	21.020	0.056	0.056	0.000	0.000	0.000	0.000
201	A	230	PHE	0	0.022	0.017	22.430	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.040	0.057	22.251	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	232	THR	0	0.005	-0.010	25.139	0.001	0.001	0.000	0.000	0.000	0.000
204	A	233	ALA	0	0.024	-0.005	28.227	0.002	0.002	0.000	0.000	0.000	0.000
205	A	234	ALA	0	0.076	0.041	29.061	0.003	0.003	0.000	0.000	0.000	0.000
206	A	235	GLN	0	0.011	0.012	29.238	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	LYS	1	0.793	0.880	22.427	0.082	0.082	0.000	0.000	0.000	0.000
208	A	237	ALA	0	0.041	0.021	28.692	0.003	0.003	0.000	0.000	0.000	0.000
209	A	238	MET	0	0.003	0.018	31.854	0.004	0.004	0.000	0.000	0.000	0.000
210	A	239	MET	0	-0.031	-0.021	29.103	0.003	0.003	0.000	0.000	0.000	0.000
211	A	240	ASP	-1	-0.786	-0.865	30.435	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	241	GLN	0	0.029	0.020	32.605	0.002	0.002	0.000	0.000	0.000	0.000
213	A	242	VAL	0	-0.012	0.002	34.002	0.002	0.002	0.000	0.000	0.000	0.000
214	A	243	ARG	1	0.794	0.898	29.694	0.023	0.023	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.930	-0.975	33.850	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	245	SER	0	-0.010	-0.005	36.200	0.003	0.003	0.000	0.000	0.000	0.000
217	A	246	ARG	1	0.866	0.910	35.535	0.007	0.007	0.000	0.000	0.000	0.000
218	A	247	ASN	0	-0.030	-0.022	40.325	0.001	0.001	0.000	0.000	0.000	0.000
219	A	248	PRO	0	0.004	0.034	38.197	0.000	0.000	0.000	0.000	0.000	0.000
220	A	249	GLY	0	0.026	-0.031	41.312	0.001	0.001	0.000	0.000	0.000	0.000
221	A	250	ASN	0	0.034	-0.001	41.981	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	251	ALA	0	0.059	0.045	43.263	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	252	GLU	-1	-0.730	-0.847	38.102	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	253	ILE	0	-0.079	-0.042	38.155	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.846	-0.931	39.195	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	255	ASP	-1	-0.782	-0.845	37.531	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	256	LEU	0	-0.050	-0.026	33.175	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	257	ILE	0	-0.012	-0.009	35.225	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	258	PHE	0	-0.017	0.005	36.935	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	259	LEU	0	0.020	0.005	32.090	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.013	-0.002	32.721	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	261	ARG	1	0.867	0.905	33.704	0.027	0.027	0.000	0.000	0.000	0.000
233	A	262	SER	0	0.015	-0.008	32.941	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	263	ALA	0	-0.025	-0.015	29.533	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.023	-0.011	30.447	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	265	ILE	0	0.002	0.013	32.454	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	266	LEU	0	0.017	0.015	30.134	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.916	0.968	26.707	0.074	0.074	0.000	0.000	0.000	0.000
239	A	268	GLY	0	-0.003	-0.009	24.849	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	269	SER	0	-0.058	-0.041	19.200	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	270	ILE	0	-0.037	-0.021	19.947	0.004	0.004	0.000	0.000	0.000	0.000
242	A	271	ALA	0	-0.027	-0.031	15.868	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	272	HIS	0	0.050	0.029	17.772	0.024	0.024	0.000	0.000	0.000	0.000
244	A	273	LYS	1	0.832	0.925	13.991	0.104	0.104	0.000	0.000	0.000	0.000
245	A	274	SER	0	0.009	0.022	17.457	0.014	0.014	0.000	0.000	0.000	0.000
246	A	275	CYS	0	-0.083	-0.044	18.295	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	276	LEU	0	0.003	0.004	20.137	0.002	0.002	0.000	0.000	0.000	0.000
248	A	277	PRO	0	0.012	0.002	22.930	0.006	0.006	0.000	0.000	0.000	0.000
249	A	278	ALA	0	0.016	-0.008	24.504	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	279	CYS	0	-0.027	-0.009	25.569	0.000	0.000	0.000	0.000	0.000	0.000
251	A	280	VAL	0	0.024	0.018	23.820	0.001	0.001	0.000	0.000	0.000	0.000
252	A	281	TYR	0	0.025	-0.004	18.898	0.001	0.001	0.000	0.000	0.000	0.000
253	A	282	GLY	0	-0.011	-0.003	23.209	0.005	0.005	0.000	0.000	0.000	0.000
254	A	283	LEU	0	0.011	0.008	26.230	0.003	0.003	0.000	0.000	0.000	0.000
255	A	284	ALA	0	0.004	0.014	22.495	0.001	0.001	0.000	0.000	0.000	0.000
256	A	285	VAL	0	-0.006	-0.012	21.791	0.002	0.002	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.028	-0.013	24.143	0.004	0.004	0.000	0.000	0.000	0.000
258	A	287	SER	0	-0.064	-0.035	26.017	0.001	0.001	0.000	0.000	0.000	0.000
259	A	288	GLY	0	0.010	0.015	24.917	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	289	TYR	0	-0.037	-0.020	16.359	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	290	ASP	-1	-0.772	-0.888	17.326	0.058	0.058	0.000	0.000	0.000	0.000
262	A	291	PHE	0	-0.041	-0.045	15.856	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	292	GLU	-1	-0.923	-0.929	12.628	0.151	0.151	0.000	0.000	0.000	0.000
264	A	293	ARG	1	0.769	0.878	12.262	-0.086	-0.086	0.000	0.000	0.000	0.000
265	A	294	GLU	-1	-0.864	-0.927	12.484	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	295	GLY	0	-0.015	0.010	10.854	-0.080	-0.080	0.000	0.000	0.000	0.000
267	A	296	TYR	0	0.005	-0.014	11.214	0.021	0.021	0.000	0.000	0.000	0.000
268	A	297	SER	0	-0.008	-0.032	10.363	-0.062	-0.062	0.000	0.000	0.000	0.000
269	A	298	LEU	0	0.004	-0.010	11.853	0.035	0.035	0.000	0.000	0.000	0.000
270	A	299	VAL	0	0.009	0.001	11.775	0.028	0.028	0.000	0.000	0.000	0.000
271	A	300	GLY	0	0.080	0.048	13.416	0.003	0.003	0.000	0.000	0.000	0.000
272	A	301	ILE	0	0.080	0.055	14.282	0.033	0.033	0.000	0.000	0.000	0.000
273	A	302	ASP	-1	-0.782	-0.846	13.121	-0.278	-0.278	0.000	0.000	0.000	0.000
274	A	303	PRO	0	-0.039	-0.018	15.819	0.029	0.029	0.000	0.000	0.000	0.000
275	A	304	PHE	0	0.019	0.002	18.954	0.017	0.017	0.000	0.000	0.000	0.000
276	A	305	ARG	1	0.819	0.870	15.248	0.181	0.181	0.000	0.000	0.000	0.000
277	A	306	LEU	0	-0.025	-0.001	20.391	0.014	0.014	0.000	0.000	0.000	0.000
278	A	307	LEU	0	-0.024	-0.025	22.363	0.010	0.010	0.000	0.000	0.000	0.000
279	A	308	GLN	0	-0.029	-0.014	24.751	0.007	0.007	0.000	0.000	0.000	0.000
280	A	309	ASN	0	-0.041	-0.017	24.332	0.010	0.010	0.000	0.000	0.000	0.000
281	A	310	SER	0	0.011	0.015	26.268	0.007	0.007	0.000	0.000	0.000	0.000
282	A	311	GLN	0	0.016	0.020	28.304	0.000	0.000	0.000	0.000	0.000	0.000
283	A	312	VAL	0	0.006	-0.003	29.173	0.002	0.002	0.000	0.000	0.000	0.000
284	A	313	PHE	0	0.001	0.011	32.287	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	314	SER	0	-0.013	-0.029	35.167	0.000	0.000	0.000	0.000	0.000	0.000
286	A	315	LEU	0	0.009	0.012	37.307	0.000	0.000	0.000	0.000	0.000	0.000
287	A	316	ILE	0	-0.065	-0.034	39.949	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	317	ARG	1	0.732	0.819	40.493	0.019	0.019	0.000	0.000	0.000	0.000
289	A	318	PRO	0	0.023	0.003	45.471	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	319	ASN	0	0.001	0.005	47.791	0.000	0.000	0.000	0.000	0.000	0.000
291	A	320	GLU	-1	-0.740	-0.841	42.102	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	321	ASN	0	0.069	0.041	42.008	0.000	0.000	0.000	0.000	0.000	0.000
293	A	322	PRO	0	0.073	0.030	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	323	ALA	0	0.054	0.047	37.868	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	324	HIS	0	0.050	0.030	36.825	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	325	LYS	1	0.778	0.887	35.998	0.022	0.022	0.000	0.000	0.000	0.000
297	A	326	SER	0	-0.023	-0.032	33.735	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	327	GLN	0	-0.006	0.004	32.275	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	328	LEU	0	-0.020	-0.004	31.609	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	329	VAL	0	0.001	-0.011	29.178	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	330	TRP	0	0.001	0.003	27.130	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	331	MET	0	0.005	0.012	26.776	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	332	ALA	0	-0.029	0.002	26.266	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	333	CYS	0	-0.045	-0.025	24.003	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	334	HIS	1	0.827	0.917	21.945	0.085	0.085	0.000	0.000	0.000	0.000
306	A	335	SER	0	-0.007	-0.016	21.695	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	336	ALA	0	0.020	0.013	23.774	0.000	0.000	0.000	0.000	0.000	0.000
308	A	337	ALA	0	-0.035	-0.012	26.352	0.004	0.004	0.000	0.000	0.000	0.000
309	A	338	PHE	0	-0.053	-0.049	27.283	0.005	0.005	0.000	0.000	0.000	0.000
310	A	339	GLU	-1	-0.873	-0.924	25.237	-0.098	-0.098	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.759	-0.834	28.503	-0.056	-0.056	0.000	0.000	0.000	0.000
312	A	341	LEU	0	-0.018	-0.015	30.816	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	342	ARG	1	0.816	0.921	33.318	0.058	0.058	0.000	0.000	0.000	0.000
314	A	343	VAL	0	0.042	0.022	27.387	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	SER	0	-0.062	-0.038	28.596	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	345	SER	0	0.000	-0.026	29.640	0.000	0.000	0.000	0.000	0.000	0.000
317	A	346	PHE	0	-0.010	0.017	28.633	0.001	0.001	0.000	0.000	0.000	0.000
318	A	347	ILE	0	-0.008	-0.003	24.821	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	ARG	1	0.848	0.913	27.874	0.053	0.053	0.000	0.000	0.000	0.000
320	A	349	GLY	0	0.026	0.002	30.168	0.002	0.002	0.000	0.000	0.000	0.000
321	A	350	THR	0	-0.027	-0.011	32.792	0.004	0.004	0.000	0.000	0.000	0.000
322	A	351	ARG	1	0.858	0.910	34.489	0.036	0.036	0.000	0.000	0.000	0.000
323	A	352	VAL	0	-0.035	-0.012	31.478	0.001	0.001	0.000	0.000	0.000	0.000
324	A	353	ILE	0	0.015	0.002	34.909	0.000	0.000	0.000	0.000	0.000	0.000
325	A	354	PRO	0	0.099	0.038	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	355	ARG	1	0.773	0.890	35.902	0.034	0.034	0.000	0.000	0.000	0.000
327	A	356	GLY	0	-0.021	-0.019	38.398	0.002	0.002	0.000	0.000	0.000	0.000
328	A	357	GLN	0	0.049	0.026	41.679	0.000	0.000	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.072	-0.025	36.230	0.001	0.001	0.000	0.000	0.000	0.000
330	A	359	SER	0	0.052	0.042	40.917	0.002	0.002	0.000	0.000	0.000	0.000
331	A	360	THR	0	-0.057	-0.056	37.960	0.001	0.001	0.000	0.000	0.000	0.000
332	A	361	ARG	1	0.888	0.942	40.479	0.015	0.015	0.000	0.000	0.000	0.000
333	A	362	GLY	0	0.044	0.013	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	363	VAL	0	0.060	0.039	33.205	0.001	0.001	0.000	0.000	0.000	0.000
335	A	364	GLN	0	0.000	0.005	34.244	0.001	0.001	0.000	0.000	0.000	0.000
336	A	365	ILE	0	0.006	0.010	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	366	ALA	0	-0.004	0.011	41.204	0.001	0.001	0.000	0.000	0.000	0.000
338	A	367	SER	0	0.000	-0.006	43.392	0.000	0.000	0.000	0.000	0.000	0.000
339	A	368	ASN	0	-0.034	-0.028	45.960	0.000	0.000	0.000	0.000	0.000	0.000
340	A	369	GLU	-1	-0.680	-0.801	43.985	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	370	ASN	0	0.017	0.004	47.209	0.000	0.000	0.000	0.000	0.000	0.000
342	A	371	VAL	0	0.026	-0.017	44.580	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	372	GLU	-1	-0.793	-0.861	47.534	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	373	ALA	0	0.005	0.005	50.159	0.000	0.000	0.000	0.000	0.000	0.000
345	A	374	MET	0	-0.126	-0.047	44.720	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.749	-0.861	45.780	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	376	SER	0	-0.105	-0.065	40.646	0.000	0.000	0.000	0.000	0.000	0.000
348	A	377	SER	0	0.027	0.009	39.031	0.000	0.000	0.000	0.000	0.000	0.000
349	A	378	THR	0	-0.003	-0.014	34.881	0.001	0.001	0.000	0.000	0.000	0.000
350	A	379	LEU	0	-0.032	-0.003	32.425	0.000	0.000	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.782	-0.879	32.777	-0.047	-0.047	0.000	0.000	0.000	0.000
352	A	381	LEU	0	-0.021	-0.028	28.328	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	382	ARG	1	0.874	0.937	27.978	0.041	0.041	0.000	0.000	0.000	0.000
354	A	383	SER	0	-0.050	-0.027	26.369	0.000	0.000	0.000	0.000	0.000	0.000
355	A	384	ARG	1	0.833	0.892	28.489	0.072	0.072	0.000	0.000	0.000	0.000
356	A	385	TYR	0	-0.022	0.000	25.168	0.001	0.001	0.000	0.000	0.000	0.000
357	A	386	TRP	0	-0.022	-0.010	15.899	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	387	ALA	0	0.077	0.030	20.518	0.002	0.002	0.000	0.000	0.000	0.000
359	A	388	ILE	0	0.012	0.022	14.614	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	389	ARG	1	0.758	0.875	16.725	0.210	0.210	0.000	0.000	0.000	0.000
361	A	390	THR	0	0.037	0.020	16.126	-0.030	-0.030	0.000	0.000	0.000	0.000
362	A	391	ARG	1	0.919	0.960	12.039	0.271	0.271	0.000	0.000	0.000	0.000
363	A	392	SER	0	0.001	-0.021	17.114	0.007	0.007	0.000	0.000	0.000	0.000
364	A	393	GLY	0	0.062	0.038	20.081	0.003	0.003	0.000	0.000	0.000	0.000
365	A	394	GLY	0	0.002	0.008	23.235	0.009	0.009	0.000	0.000	0.000	0.000
366	A	395	ASN	0	-0.029	-0.023	24.473	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	396	THR	0	0.035	0.012	26.603	0.003	0.003	0.000	0.000	0.000	0.000
368	A	397	ASN	0	-0.041	-0.032	28.151	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	398	GLN	0	0.044	0.013	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	399	GLN	0	0.051	0.042	33.527	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	400	ARG	1	0.880	0.935	27.971	0.059	0.059	0.000	0.000	0.000	0.000
372	A	401	ALA	0	0.075	0.022	34.243	0.001	0.001	0.000	0.000	0.000	0.000
373	A	402	SER	0	0.001	0.007	36.925	0.000	0.000	0.000	0.000	0.000	0.000
374	A	403	ALA	0	-0.003	0.004	39.933	0.001	0.001	0.000	0.000	0.000	0.000
375	A	404	GLY	0	0.006	0.016	42.466	0.001	0.001	0.000	0.000	0.000	0.000
376	A	405	GLN	0	-0.029	-0.020	45.314	0.000	0.000	0.000	0.000	0.000	0.000
377	A	406	ILE	0	0.039	0.013	45.967	0.000	0.000	0.000	0.000	0.000	0.000
378	A	407	SER	0	-0.036	-0.031	50.209	0.000	0.000	0.000	0.000	0.000	0.000
379	A	408	VAL	0	0.001	0.004	54.044	0.000	0.000	0.000	0.000	0.000	0.000
380	A	409	GLN	0	0.048	0.025	57.271	0.000	0.000	0.000	0.000	0.000	0.000
381	A	410	PRO	0	-0.041	-0.019	59.827	0.000	0.000	0.000	0.000	0.000	0.000
382	A	411	THR	0	0.017	0.013	62.107	0.000	0.000	0.000	0.000	0.000	0.000
383	A	412	PHE	0	0.018	0.007	64.494	0.000	0.000	0.000	0.000	0.000	0.000
384	A	413	SER	0	-0.006	0.007	67.741	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	VAL	0	0.051	0.020	68.343	0.000	0.000	0.000	0.000	0.000	0.000
386	A	415	GLN	0	-0.003	-0.001	68.860	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	416	ARG	1	0.901	0.949	63.223	0.014	0.014	0.000	0.000	0.000	0.000
388	A	417	ASN	0	0.030	0.021	60.755	0.000	0.000	0.000	0.000	0.000	0.000
389	A	418	LEU	0	0.022	-0.004	60.624	0.000	0.000	0.000	0.000	0.000	0.000
390	A	419	PRO	0	-0.001	-0.001	56.537	0.000	0.000	0.000	0.000	0.000	0.000
391	A	420	PHE	0	0.027	0.014	54.129	0.000	0.000	0.000	0.000	0.000	0.000
392	A	421	GLU	-1	-0.860	-0.916	49.074	-0.025	-0.025	0.000	0.000	0.000	0.000
393	A	422	ARG	1	0.924	0.961	50.636	0.020	0.020	0.000	0.000	0.000	0.000
394	A	423	ALA	0	0.019	0.011	48.247	0.000	0.000	0.000	0.000	0.000	0.000
395	A	424	THR	0	0.022	-0.002	45.347	0.000	0.000	0.000	0.000	0.000	0.000
396	A	425	ILE	0	0.035	0.014	47.095	0.000	0.000	0.000	0.000	0.000	0.000
397	A	426	MET	0	-0.005	-0.005	49.642	0.001	0.001	0.000	0.000	0.000	0.000
398	A	427	ALA	0	-0.040	-0.017	44.606	0.000	0.000	0.000	0.000	0.000	0.000
399	A	428	ALA	0	-0.009	-0.003	45.289	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	429	PHE	0	0.050	0.031	46.364	0.000	0.000	0.000	0.000	0.000	0.000
401	A	430	LYS	1	0.889	0.962	44.407	0.031	0.031	0.000	0.000	0.000	0.000
402	A	431	GLY	0	-0.003	-0.001	43.775	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	432	ASN	0	-0.025	-0.002	43.983	0.001	0.001	0.000	0.000	0.000	0.000
404	A	433	THR	0	-0.066	-0.062	44.097	0.000	0.000	0.000	0.000	0.000	0.000
405	A	434	GLU	-1	-0.857	-0.907	46.464	-0.016	-0.016	0.000	0.000	0.000	0.000
406	A	435	GLY	0	-0.032	-0.029	44.821	0.001	0.001	0.000	0.000	0.000	0.000
407	A	436	ARG	1	0.891	0.938	39.865	0.016	0.016	0.000	0.000	0.000	0.000
408	A	437	THR	0	-0.014	-0.043	38.056	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	438	SER	0	0.017	0.033	40.475	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	439	ASP	-1	-0.805	-0.906	40.242	-0.027	-0.027	0.000	0.000	0.000	0.000
411	A	440	MET	0	-0.006	-0.007	36.000	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	441	ARG	1	0.844	0.896	37.560	0.022	0.022	0.000	0.000	0.000	0.000
413	A	442	THR	0	0.011	0.008	39.697	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	443	GLU	-1	-0.824	-0.872	35.665	-0.042	-0.042	0.000	0.000	0.000	0.000
415	A	444	ILE	0	-0.023	-0.023	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	445	ILE	0	0.005	-0.005	36.517	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	446	ARG	1	0.848	0.893	36.780	0.039	0.039	0.000	0.000	0.000	0.000
418	A	447	MET	0	-0.066	-0.023	31.071	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	448	MET	0	-0.070	-0.034	35.332	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	449	GLU	-1	-0.890	-0.939	36.775	-0.035	-0.035	0.000	0.000	0.000	0.000
421	A	450	SER	0	-0.067	-0.042	36.294	0.001	0.001	0.000	0.000	0.000	0.000
422	A	451	ALA	0	-0.016	0.015	34.168	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	452	ARG	1	0.834	0.897	35.410	0.046	0.046	0.000	0.000	0.000	0.000
424	A	453	PRO	0	-0.051	-0.028	35.048	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.862	-0.927	34.613	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	455	ASP	-1	-0.855	-0.918	31.722	-0.062	-0.062	0.000	0.000	0.000	0.000
427	A	456	VAL	0	0.005	-0.005	29.849	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	457	SER	0	-0.013	-0.004	25.730	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	458	PHE	0	-0.056	-0.037	21.479	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	459	GLN	0	0.082	0.057	23.369	-0.008	-0.008	0.000	0.000	0.000	0.000
431	A	460	GLY	0	0.028	0.022	23.869	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	461	ARG	1	0.814	0.893	18.707	0.151	0.151	0.000	0.000	0.000	0.000
433	A	462	GLY	0	0.042	0.020	21.726	0.011	0.011	0.000	0.000	0.000	0.000
434	A	463	VAL	0	-0.072	-0.020	21.822	-0.015	-0.015	0.000	0.000	0.000	0.000
435	A	464	PHE	0	0.015	0.015	18.768	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	465	GLU	-1	-0.709	-0.834	22.554	-0.075	-0.075	0.000	0.000	0.000	0.000
437	A	466	LEU	0	-0.054	-0.030	22.280	-0.012	-0.012	0.000	0.000	0.000	0.000
438	A	467	SER	0	0.032	0.026	22.454	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	468	ASP	-1	-0.771	-0.846	19.599	-0.147	-0.147	0.000	0.000	0.000	0.000
440	A	469	GLU	-1	-0.785	-0.879	17.050	-0.169	-0.169	0.000	0.000	0.000	0.000
441	A	470	LYS	1	0.830	0.908	14.679	0.112	0.112	0.000	0.000	0.000	0.000
442	A	471	ALA	0	-0.014	-0.016	15.597	-0.020	-0.020	0.000	0.000	0.000	0.000
443	A	472	THR	0	-0.061	-0.055	17.386	0.004	0.004	0.000	0.000	0.000	0.000
444	A	473	ASN	0	-0.029	-0.024	20.230	0.008	0.008	0.000	0.000	0.000	0.000
445	A	474	PRO	0	0.000	0.002	20.460	0.000	0.000	0.000	0.000	0.000	0.000
446	A	475	ILE	0	0.008	0.009	22.918	0.010	0.010	0.000	0.000	0.000	0.000
447	A	476	VAL	0	0.003	-0.008	25.797	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	477	PRO	0	-0.065	-0.011	27.604	0.005	0.005	0.000	0.000	0.000	0.000
449	A	478	SER	0	-0.005	-0.026	30.599	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	479	PHE	0	-0.085	-0.071	30.149	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	480	ASP	-1	-0.824	-0.873	35.623	-0.049	-0.049	0.000	0.000	0.000	0.000
452	A	481	MET	0	0.002	0.013	36.039	0.002	0.002	0.000	0.000	0.000	0.000
453	A	482	SER	0	0.007	-0.011	39.010	0.002	0.002	0.000	0.000	0.000	0.000
454	A	483	ASN	0	-0.059	-0.036	36.393	0.004	0.004	0.000	0.000	0.000	0.000
455	A	484	GLU	-1	-0.749	-0.883	38.620	-0.048	-0.048	0.000	0.000	0.000	0.000
456	A	485	GLY	0	0.066	0.062	39.432	0.000	0.000	0.000	0.000	0.000	0.000
457	A	486	SER	0	-0.018	-0.053	34.537	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	487	TYR	0	-0.013	-0.010	34.140	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	488	PHE	0	0.016	0.018	32.910	0.003	0.003	0.000	0.000	0.000	0.000
460	A	489	PHE	0	-0.049	-0.038	32.374	0.003	0.003	0.000	0.000	0.000	0.000
461	A	490	GLY	0	-0.018	-0.010	36.994	0.001	0.001	0.000	0.000	0.000	0.000
462	A	491	ASP	-1	-0.879	-0.920	39.493	-0.029	-0.029	0.000	0.000	0.000	0.000
463	A	492	ASN	0	-0.025	-0.031	42.949	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	493	ALA	0	-0.022	0.006	44.758	0.001	0.001	0.000	0.000	0.000	0.000
465	A	494	GLU	-1	-0.888	-0.931	43.343	-0.034	-0.034	0.000	0.000	0.000	0.000
466	A	495	GLU	-1	-0.815	-0.906	44.763	-0.028	-0.028	0.000	0.000	0.000	0.000
467	A	496	TYR	0	-0.089	-0.037	42.048	-0.002	-0.002	0.000	0.000	0.000	0.000

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