FMO DATABASE

FMODB ID: 3QLZL

Calculation Name: 3FOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FOA

Chain ID: A

ChEMBL ID:

UniProt ID: P13332

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	479
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8128311.687057
FMO2-HF: Nuclear repulsion	7949664.121551
FMO2-HF: Total energy	-178647.565506
FMO2-MP2: Total energy	-179175.776413

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:21:ASN)

Summations of interaction energy for fragment #1(A:21:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-22.619	-19.741	8.595	-4.26	-7.213	0.033

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.031

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	23	SER	0	-0.043	0.007	2.622	-7.193	-3.889	1.133	-1.917	-2.520	0.014
4	A	24	THR	0	-0.082	-0.085	2.176	-10.162	-11.398	7.207	-2.647	-3.325	0.016
5	A	25	GLY	0	0.144	0.067	3.181	-0.939	-1.141	0.122	0.653	-0.573	0.003
6	A	26	THR	0	-0.021	0.027	5.373	-0.977	-0.868	-0.001	-0.003	-0.105	0.000
7	A	27	ALA	0	-0.065	-0.025	7.235	0.622	0.622	0.000	0.000	0.000	0.000
8	A	28	ALA	0	0.044	0.014	10.583	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.043	-0.033	13.903	0.130	0.130	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.039	0.027	16.841	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	31	GLY	0	0.009	-0.020	20.190	0.048	0.048	0.000	0.000	0.000	0.000
12	A	32	LYS	1	0.868	0.969	23.103	0.176	0.176	0.000	0.000	0.000	0.000
13	A	33	PHE	0	0.048	0.005	19.553	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	34	GLN	0	0.043	0.034	24.844	0.007	0.007	0.000	0.000	0.000	0.000
15	A	35	TRP	0	-0.054	-0.027	23.705	0.040	0.040	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.022	0.000	23.636	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.047	0.017	19.993	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	38	ALA	0	-0.029	-0.034	22.740	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	39	PHE	0	0.006	0.000	23.431	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	40	GLN	0	-0.009	-0.027	20.404	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	41	ILE	0	0.023	0.033	14.662	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.919	0.974	15.475	0.841	0.841	0.000	0.000	0.000	0.000
23	A	43	GLN	0	0.025	-0.002	8.234	-0.358	-0.358	0.000	0.000	0.000	0.000
24	A	44	VAL	0	-0.030	-0.021	11.505	0.126	0.126	0.000	0.000	0.000	0.000
25	A	45	THR	0	-0.004	0.003	7.656	-0.185	-0.185	0.000	0.000	0.000	0.000
26	A	46	ASN	0	0.027	0.006	9.953	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	47	GLU	-1	-0.865	-0.945	12.473	-0.393	-0.393	0.000	0.000	0.000	0.000
28	A	48	VAL	0	-0.018	-0.027	15.595	0.020	0.020	0.000	0.000	0.000	0.000
29	A	49	ASP	-1	-0.886	-0.956	14.204	-1.021	-1.021	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.024	0.026	15.562	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.038	0.001	17.322	0.058	0.058	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.033	0.004	19.040	0.087	0.087	0.000	0.000	0.000	0.000
33	A	53	THR	0	-0.025	-0.005	18.314	0.020	0.020	0.000	0.000	0.000	0.000
34	A	54	PHE	0	-0.039	-0.078	17.241	0.006	0.006	0.000	0.000	0.000	0.000
35	A	55	GLY	0	0.083	0.070	21.859	0.050	0.050	0.000	0.000	0.000	0.000
36	A	56	GLN	0	-0.087	-0.006	22.895	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	57	PRO	0	-0.013	-0.042	24.112	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	58	THR	0	0.088	0.049	26.270	0.026	0.026	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.025	-0.021	29.029	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	60	GLU	-1	-0.805	-0.899	30.834	-0.162	-0.162	0.000	0.000	0.000	0.000
41	A	61	THR	0	-0.049	-0.015	24.873	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	62	ALA	0	-0.022	-0.035	25.295	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	63	ASP	-1	-0.891	-0.954	24.139	-0.197	-0.197	0.000	0.000	0.000	0.000
44	A	64	TYR	0	-0.004	0.012	21.646	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	65	PHE	0	-0.007	-0.011	20.077	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	66	MET	0	-0.042	-0.029	19.457	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	67	SER	0	0.014	-0.004	18.889	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	68	ALA	0	0.058	0.044	15.538	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	69	MET	0	0.075	0.049	15.244	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	70	ASN	0	-0.046	-0.021	15.336	0.044	0.044	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.011	0.013	9.253	0.107	0.107	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.016	-0.004	10.058	0.007	0.007	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.063	-0.020	10.927	0.024	0.024	0.000	0.000	0.000	0.000
54	A	74	TYR	0	-0.185	-0.153	10.365	0.195	0.195	0.000	0.000	0.000	0.000
55	A	75	GLY	0	-0.012	0.006	8.239	0.124	0.124	0.000	0.000	0.000	0.000
56	A	76	ASN	0	-0.043	-0.017	3.208	0.187	1.090	0.134	-0.346	-0.690	0.000
57	A	77	ASP	-1	-0.826	-0.931	5.273	-3.487	-3.487	0.000	0.000	0.000	0.000
58	A	78	LEU	0	0.024	0.026	6.803	0.493	0.493	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.905	0.963	8.294	2.151	2.151	0.000	0.000	0.000	0.000
60	A	80	VAL	0	-0.005	-0.009	12.734	0.141	0.141	0.000	0.000	0.000	0.000
61	A	81	VAL	0	0.029	0.025	16.334	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.756	0.872	19.836	0.389	0.389	0.000	0.000	0.000	0.000
63	A	83	ALA	0	0.026	0.016	22.826	0.011	0.011	0.000	0.000	0.000	0.000
64	A	84	VAL	0	-0.061	-0.038	25.945	0.003	0.003	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.741	-0.838	29.053	-0.178	-0.178	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.846	0.848	28.448	0.259	0.259	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.940	-0.959	33.240	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	88	THR	0	-0.091	-0.059	35.870	0.005	0.005	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.016	0.024	32.107	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	90	LYS	1	0.902	0.935	33.969	0.188	0.188	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.007	0.032	29.959	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	92	SER	0	0.065	0.027	33.653	0.006	0.006	0.000	0.000	0.000	0.000
73	A	93	SER	0	-0.078	-0.044	35.636	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	94	PRO	0	0.039	0.013	38.359	0.007	0.007	0.000	0.000	0.000	0.000
75	A	95	ILE	0	0.010	0.000	41.533	0.010	0.010	0.000	0.000	0.000	0.000
76	A	96	ALA	0	0.003	0.012	41.196	0.009	0.009	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.021	0.006	43.320	0.001	0.001	0.000	0.000	0.000	0.000
78	A	98	ASN	0	-0.052	-0.017	45.966	0.010	0.010	0.000	0.000	0.000	0.000
79	A	99	ILE	0	0.048	0.017	48.818	0.000	0.000	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.953	-0.939	51.232	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	101	TYR	0	-0.005	-0.026	53.094	0.005	0.005	0.000	0.000	0.000	0.000
82	A	102	THR	0	-0.004	-0.008	55.598	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	103	ILE	0	-0.021	-0.014	58.155	0.003	0.003	0.000	0.000	0.000	0.000
84	A	104	SER	0	-0.004	0.012	60.883	0.001	0.001	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.044	-0.026	63.463	0.002	0.002	0.000	0.000	0.000	0.000
86	A	106	PRO	0	-0.022	0.001	63.489	0.000	0.000	0.000	0.000	0.000	0.000
87	A	107	GLY	0	0.037	0.002	65.355	0.002	0.002	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.056	-0.019	68.136	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	ASN	0	-0.012	-0.028	69.882	0.000	0.000	0.000	0.000	0.000	0.000
90	A	110	TYR	0	0.029	0.040	65.904	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	ALA	0	0.011	-0.029	65.339	0.000	0.000	0.000	0.000	0.000	0.000
92	A	112	VAL	0	0.010	-0.025	59.163	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	113	GLY	0	-0.011	0.047	60.320	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	114	ASP	-1	-0.880	-0.938	61.844	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.875	0.907	61.111	0.076	0.076	0.000	0.000	0.000	0.000
96	A	116	ILE	0	-0.054	-0.026	59.397	0.002	0.002	0.000	0.000	0.000	0.000
97	A	117	THR	0	0.003	-0.001	61.671	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.033	-0.010	58.309	0.001	0.001	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.903	0.957	61.627	0.060	0.060	0.000	0.000	0.000	0.000
100	A	120	TYR	0	-0.104	-0.092	61.818	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.009	-0.009	63.715	0.002	0.002	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.067	-0.038	67.117	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.882	-0.932	65.944	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	124	ASP	-1	-0.863	-0.921	64.812	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	125	ILE	0	-0.063	-0.019	58.543	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.877	-0.969	55.922	-0.091	-0.091	0.000	0.000	0.000	0.000
107	A	127	THR	0	0.011	-0.004	59.701	0.002	0.002	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.875	-0.923	57.403	-0.079	-0.079	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.006	0.017	57.335	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.920	0.951	56.661	0.095	0.095	0.000	0.000	0.000	0.000
111	A	131	ILE	0	-0.010	0.001	58.077	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.069	-0.050	55.269	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.913	-0.963	55.343	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.003	0.023	58.624	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	ASP	-1	-0.820	-0.930	61.461	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	136	ALA	0	-0.036	-0.022	63.433	0.001	0.001	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.888	-0.935	66.654	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.026	0.023	66.414	0.002	0.002	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.868	0.938	65.059	0.070	0.070	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.046	-0.026	60.875	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.915	0.957	58.418	0.080	0.080	0.000	0.000	0.000	0.000
122	A	142	LYS	1	0.936	0.982	51.730	0.107	0.107	0.000	0.000	0.000	0.000
123	A	143	ILE	0	-0.007	0.016	56.138	0.003	0.003	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.033	-0.017	50.475	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	145	ILE	0	0.015	0.000	54.184	0.003	0.003	0.000	0.000	0.000	0.000
126	A	146	PRO	0	0.039	0.032	52.097	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	147	THR	0	0.011	-0.016	49.404	0.004	0.004	0.000	0.000	0.000	0.000
128	A	148	ALA	0	0.001	0.000	50.581	0.001	0.001	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.918	0.961	51.535	0.085	0.085	0.000	0.000	0.000	0.000
130	A	150	ILE	0	0.049	0.035	54.152	0.002	0.002	0.000	0.000	0.000	0.000
131	A	151	ILE	0	0.034	0.013	48.274	0.002	0.002	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.049	-0.003	52.435	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	LYS	1	0.986	1.002	53.499	0.071	0.071	0.000	0.000	0.000	0.000
134	A	154	ALA	0	-0.002	-0.007	54.035	0.002	0.002	0.000	0.000	0.000	0.000
135	A	155	LYS	1	0.886	0.939	46.552	0.115	0.115	0.000	0.000	0.000	0.000
136	A	156	GLU	-1	-0.979	-0.989	53.366	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	157	VAL	0	-0.029	-0.008	56.301	0.003	0.003	0.000	0.000	0.000	0.000
138	A	158	GLY	0	-0.010	0.003	55.566	0.002	0.002	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.850	-0.892	55.674	-0.073	-0.073	0.000	0.000	0.000	0.000
140	A	160	TYR	0	0.017	0.023	47.027	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	161	PRO	0	0.013	-0.012	48.705	0.001	0.001	0.000	0.000	0.000	0.000
142	A	162	THR	0	0.013	-0.016	51.644	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	163	LEU	0	0.022	0.018	54.489	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.022	0.009	57.013	0.002	0.002	0.000	0.000	0.000	0.000
145	A	165	SER	0	-0.044	-0.017	59.513	0.002	0.002	0.000	0.000	0.000	0.000
146	A	166	ASN	0	-0.040	-0.027	62.519	0.003	0.003	0.000	0.000	0.000	0.000
147	A	167	TRP	0	-0.014	-0.005	58.433	0.000	0.000	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.017	-0.006	61.809	0.001	0.001	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.016	-0.009	61.095	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.940	-0.948	63.217	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	171	ILE	0	-0.048	-0.033	64.372	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	172	SER	0	0.045	0.023	66.406	0.002	0.002	0.000	0.000	0.000	0.000
153	A	173	SER	0	-0.031	0.001	67.894	0.001	0.001	0.000	0.000	0.000	0.000
154	A	174	SER	0	0.048	-0.011	70.640	0.002	0.002	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.114	-0.026	67.785	0.001	0.001	0.000	0.000	0.000	0.000
156	A	176	SER	0	0.001	-0.014	69.763	0.002	0.002	0.000	0.000	0.000	0.000
157	A	177	GLY	0	-0.005	0.009	70.444	0.002	0.002	0.000	0.000	0.000	0.000
158	A	178	LEU	0	-0.008	-0.023	70.749	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	179	ALA	0	-0.009	-0.019	70.367	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.045	0.034	65.800	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.026	0.000	65.154	0.001	0.001	0.000	0.000	0.000	0.000
162	A	182	ILE	0	-0.013	-0.008	59.914	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	183	THR	0	0.014	0.007	60.226	0.002	0.002	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.025	-0.012	57.334	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	185	GLY	0	0.023	0.001	55.551	0.002	0.002	0.000	0.000	0.000	0.000
166	A	186	LYS	1	0.988	0.983	51.028	0.099	0.099	0.000	0.000	0.000	0.000
167	A	187	ILE	0	-0.031	-0.009	48.308	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	188	ILE	0	-0.031	-0.019	46.293	0.000	0.000	0.000	0.000	0.000	0.000
169	A	189	THR	0	0.008	-0.005	44.148	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.859	-0.912	41.194	-0.164	-0.164	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.010	-0.026	37.197	0.005	0.005	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.012	0.008	40.370	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	193	ILE	0	-0.078	-0.041	34.907	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	194	LEU	0	-0.008	-0.003	30.745	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.068	-0.026	29.647	0.004	0.004	0.000	0.000	0.000	0.000
176	A	196	ALA	0	0.016	0.007	27.481	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	197	GLU	-1	-0.757	-0.827	25.291	-0.342	-0.342	0.000	0.000	0.000	0.000
178	A	198	ILE	0	-0.035	-0.040	24.368	0.013	0.013	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.903	-0.955	25.957	-0.350	-0.350	0.000	0.000	0.000	0.000
180	A	200	ASN	0	0.014	-0.004	28.675	0.026	0.026	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.025	0.012	28.745	0.013	0.013	0.000	0.000	0.000	0.000
182	A	202	GLU	-1	-0.948	-0.992	30.509	-0.223	-0.223	0.000	0.000	0.000	0.000
183	A	203	ALA	0	0.043	0.028	33.613	0.018	0.018	0.000	0.000	0.000	0.000
184	A	204	ALA	0	-0.017	0.000	34.203	0.015	0.015	0.000	0.000	0.000	0.000
185	A	205	MET	0	-0.089	-0.018	34.016	0.010	0.010	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.033	-0.020	36.787	0.014	0.014	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.071	0.047	39.547	0.006	0.006	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.034	-0.033	41.229	0.003	0.003	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.874	-0.948	43.722	-0.128	-0.128	0.000	0.000	0.000	0.000
190	A	210	PHE	0	0.045	0.031	38.782	0.002	0.002	0.000	0.000	0.000	0.000
191	A	211	GLN	0	-0.030	-0.045	40.407	0.012	0.012	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.029	0.005	43.885	0.005	0.005	0.000	0.000	0.000	0.000
193	A	213	ASN	0	0.048	0.005	45.440	0.007	0.007	0.000	0.000	0.000	0.000
194	A	214	LEU	0	-0.010	0.018	40.894	0.003	0.003	0.000	0.000	0.000	0.000
195	A	215	LYS	1	0.893	0.958	45.444	0.129	0.129	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.890	0.961	48.865	0.109	0.109	0.000	0.000	0.000	0.000
197	A	217	TYR	0	-0.033	-0.035	47.852	0.005	0.005	0.000	0.000	0.000	0.000
198	A	218	GLY	0	-0.047	-0.021	48.826	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	219	ILE	0	-0.033	-0.004	44.072	0.000	0.000	0.000	0.000	0.000	0.000
200	A	220	PRO	0	0.041	0.007	40.907	0.000	0.000	0.000	0.000	0.000	0.000
201	A	221	GLY	0	0.042	0.026	39.520	0.000	0.000	0.000	0.000	0.000	0.000
202	A	222	VAL	0	-0.054	-0.033	35.471	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	223	VAL	0	0.024	0.008	33.041	0.012	0.012	0.000	0.000	0.000	0.000
204	A	224	ALA	0	0.003	-0.005	31.458	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	225	LEU	0	-0.024	-0.015	24.663	0.008	0.008	0.000	0.000	0.000	0.000
206	A	226	TYR	0	-0.015	0.009	22.362	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	227	PRO	0	0.019	0.007	27.522	0.016	0.016	0.000	0.000	0.000	0.000
208	A	228	GLY	0	0.076	-0.009	29.178	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.808	-0.901	31.458	-0.220	-0.220	0.000	0.000	0.000	0.000
210	A	230	LEU	0	-0.087	-0.038	27.953	0.010	0.010	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.005	-0.008	31.811	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	232	ASP	-1	-0.833	-0.915	32.664	-0.188	-0.188	0.000	0.000	0.000	0.000
213	A	233	LYS	1	0.835	0.929	31.316	0.245	0.245	0.000	0.000	0.000	0.000
214	A	234	ILE	0	-0.036	-0.018	30.551	0.000	0.000	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.840	-0.917	34.794	-0.155	-0.155	0.000	0.000	0.000	0.000
216	A	236	ILE	0	0.010	0.009	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.795	-0.892	38.027	-0.144	-0.144	0.000	0.000	0.000	0.000
218	A	238	ILE	0	-0.010	-0.008	39.839	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	239	VAL	0	0.021	0.012	41.960	0.009	0.009	0.000	0.000	0.000	0.000
220	A	240	SER	0	0.044	0.038	43.418	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	241	LYS	1	0.928	0.956	45.805	0.120	0.120	0.000	0.000	0.000	0.000
222	A	242	ALA	0	-0.028	-0.003	47.137	0.005	0.005	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.931	-0.969	48.761	-0.111	-0.111	0.000	0.000	0.000	0.000
224	A	244	TYR	0	0.062	0.038	43.218	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	245	ALA	0	-0.016	-0.004	47.640	0.001	0.001	0.000	0.000	0.000	0.000
226	A	246	LYS	1	0.909	0.952	50.471	0.094	0.094	0.000	0.000	0.000	0.000
227	A	247	GLY	0	0.057	0.031	47.835	0.001	0.001	0.000	0.000	0.000	0.000
228	A	248	ALA	0	-0.014	0.001	48.111	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	249	SER	0	-0.029	-0.028	50.061	0.001	0.001	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.023	-0.020	49.908	0.002	0.002	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.002	0.000	50.291	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	252	LEU	0	-0.008	0.018	45.125	0.002	0.002	0.000	0.000	0.000	0.000
233	A	253	PRO	0	0.054	0.026	48.646	0.002	0.002	0.000	0.000	0.000	0.000
234	A	254	ILE	0	0.000	-0.001	45.462	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	255	TYR	0	-0.035	0.018	45.647	0.007	0.007	0.000	0.000	0.000	0.000
236	A	256	PRO	0	0.048	0.013	44.521	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	257	GLY	0	0.023	0.008	47.083	0.006	0.006	0.000	0.000	0.000	0.000
238	A	258	GLY	0	0.072	0.029	48.856	0.006	0.006	0.000	0.000	0.000	0.000
239	A	259	GLY	0	-0.028	-0.006	50.230	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	260	THR	0	-0.042	-0.023	50.454	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	261	ARG	1	0.824	0.896	42.047	0.148	0.148	0.000	0.000	0.000	0.000
242	A	262	ALA	0	-0.027	-0.006	48.549	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	263	SER	0	0.019	0.015	46.166	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	264	THR	0	-0.004	-0.014	41.953	0.001	0.001	0.000	0.000	0.000	0.000
245	A	265	ALA	0	0.059	0.039	42.009	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	266	LYS	1	0.952	0.960	42.213	0.117	0.117	0.000	0.000	0.000	0.000
247	A	267	ALA	0	-0.074	-0.035	43.728	0.003	0.003	0.000	0.000	0.000	0.000
248	A	268	VAL	0	-0.009	0.006	37.458	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	269	PHE	0	-0.052	-0.012	36.390	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	270	GLY	0	0.007	0.013	39.173	0.009	0.009	0.000	0.000	0.000	0.000
251	A	271	TYR	0	-0.016	-0.033	38.262	0.007	0.007	0.000	0.000	0.000	0.000
252	A	272	GLY	0	0.024	0.005	40.068	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	273	PRO	0	-0.004	-0.009	42.083	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	274	GLN	0	-0.027	-0.004	42.254	0.013	0.013	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.014	-0.013	43.882	0.005	0.005	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.880	-0.961	45.655	-0.119	-0.119	0.000	0.000	0.000	0.000
257	A	277	SER	0	-0.044	-0.007	44.433	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	GLN	0	0.025	0.013	40.853	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	279	TYR	0	0.010	-0.003	40.616	0.011	0.011	0.000	0.000	0.000	0.000
260	A	280	ALA	0	-0.014	-0.008	39.360	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	281	ILE	0	-0.002	-0.002	35.309	0.006	0.006	0.000	0.000	0.000	0.000
262	A	282	ILE	0	-0.008	-0.020	35.933	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	283	VAL	0	0.004	0.011	31.984	0.010	0.010	0.000	0.000	0.000	0.000
264	A	284	ARG	1	0.922	0.961	33.840	0.170	0.170	0.000	0.000	0.000	0.000
265	A	285	ARG	1	0.998	1.007	27.738	0.299	0.299	0.000	0.000	0.000	0.000
266	A	286	ASN	0	-0.022	-0.021	32.834	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	287	ASP	-1	-0.897	-0.939	35.553	-0.161	-0.161	0.000	0.000	0.000	0.000
268	A	288	ALA	0	-0.035	-0.014	32.235	0.003	0.003	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.023	-0.017	34.022	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	290	VAL	0	-0.013	0.000	28.700	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	291	GLN	0	0.045	0.043	28.308	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	292	SER	0	-0.042	-0.024	31.083	0.018	0.018	0.000	0.000	0.000	0.000
273	A	293	VAL	0	-0.017	0.008	31.959	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	294	VAL	0	0.009	0.003	34.190	0.013	0.013	0.000	0.000	0.000	0.000
275	A	295	LEU	0	-0.002	0.018	33.086	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	296	SER	0	0.003	-0.002	37.128	0.015	0.015	0.000	0.000	0.000	0.000
277	A	297	THR	0	0.018	0.014	38.790	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	298	LYS	1	0.930	0.959	41.282	0.138	0.138	0.000	0.000	0.000	0.000
279	A	299	ARG	1	1.000	1.003	38.038	0.181	0.181	0.000	0.000	0.000	0.000
280	A	300	GLY	0	-0.011	0.003	38.164	0.010	0.010	0.000	0.000	0.000	0.000
281	A	301	GLY	0	-0.022	-0.016	38.263	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	302	LYS	1	0.890	0.974	35.109	0.195	0.195	0.000	0.000	0.000	0.000
283	A	303	ASP	-1	-0.761	-0.876	33.681	-0.222	-0.222	0.000	0.000	0.000	0.000
284	A	304	ILE	0	-0.087	-0.049	36.854	0.004	0.004	0.000	0.000	0.000	0.000
285	A	305	TYR	0	-0.027	-0.024	32.410	0.004	0.004	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.946	-0.984	33.429	-0.194	-0.194	0.000	0.000	0.000	0.000
287	A	307	SER	0	0.018	0.008	31.058	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	308	ASN	0	-0.129	-0.099	32.225	0.020	0.020	0.000	0.000	0.000	0.000
289	A	309	ILE	0	0.021	0.040	32.547	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	310	TYR	0	-0.076	-0.037	34.666	0.015	0.015	0.000	0.000	0.000	0.000
291	A	311	ILE	0	0.019	-0.004	34.364	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	312	ASP	-1	-0.759	-0.894	33.293	-0.232	-0.232	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.841	-0.912	31.567	-0.264	-0.264	0.000	0.000	0.000	0.000
294	A	314	PHE	0	-0.047	-0.030	29.277	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	315	PHE	0	0.038	-0.008	28.368	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	316	ALA	0	-0.002	0.026	27.562	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	317	LYS	1	0.866	0.934	24.956	0.318	0.318	0.000	0.000	0.000	0.000
298	A	318	GLY	0	0.041	0.020	22.632	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	319	GLY	0	-0.004	0.024	23.672	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	320	SER	0	-0.099	-0.091	26.204	0.019	0.019	0.000	0.000	0.000	0.000
301	A	321	GLU	-1	-0.867	-0.931	20.700	-0.573	-0.573	0.000	0.000	0.000	0.000
302	A	322	TYR	0	-0.011	0.007	24.709	0.017	0.017	0.000	0.000	0.000	0.000
303	A	323	ILE	0	-0.012	-0.007	28.005	0.016	0.016	0.000	0.000	0.000	0.000
304	A	324	PHE	0	0.050	0.018	28.314	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	325	ALA	0	-0.028	-0.016	31.535	0.018	0.018	0.000	0.000	0.000	0.000
306	A	326	THR	0	-0.002	-0.004	34.432	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	327	ALA	0	-0.049	-0.029	37.145	0.010	0.010	0.000	0.000	0.000	0.000
308	A	328	GLN	0	-0.040	-0.015	40.006	0.017	0.017	0.000	0.000	0.000	0.000
309	A	329	ASN	0	0.010	-0.001	42.066	0.004	0.004	0.000	0.000	0.000	0.000
310	A	330	TRP	0	-0.012	0.010	38.255	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	331	PRO	0	-0.028	-0.002	44.008	0.005	0.005	0.000	0.000	0.000	0.000
312	A	332	GLU	-1	-0.916	-0.970	46.746	-0.121	-0.121	0.000	0.000	0.000	0.000
313	A	333	GLY	0	-0.044	-0.026	47.936	0.004	0.004	0.000	0.000	0.000	0.000
314	A	334	PHE	0	0.007	-0.002	44.093	0.003	0.003	0.000	0.000	0.000	0.000
315	A	335	SER	0	0.009	-0.009	45.793	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	336	GLY	0	-0.027	-0.031	45.194	0.007	0.007	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.046	0.002	42.412	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	338	LEU	0	0.005	-0.005	40.024	0.006	0.006	0.000	0.000	0.000	0.000
319	A	339	THR	0	0.001	-0.004	40.573	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	340	LEU	0	-0.073	-0.021	34.986	0.004	0.004	0.000	0.000	0.000	0.000
321	A	341	SER	0	-0.005	-0.005	38.841	0.005	0.005	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.028	0.003	39.352	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	343	GLY	0	0.009	-0.006	35.651	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	344	LEU	0	-0.099	-0.050	34.890	0.008	0.008	0.000	0.000	0.000	0.000
325	A	345	SER	0	-0.049	0.007	30.210	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	346	SER	0	0.066	0.046	32.228	0.001	0.001	0.000	0.000	0.000	0.000
327	A	347	ASN	0	-0.021	-0.020	28.990	0.004	0.004	0.000	0.000	0.000	0.000
328	A	348	ALA	0	-0.040	-0.024	31.704	0.008	0.008	0.000	0.000	0.000	0.000
329	A	349	GLU	-1	-0.924	-0.983	35.301	-0.147	-0.147	0.000	0.000	0.000	0.000
330	A	350	VAL	0	0.008	0.037	29.028	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	351	THR	-1	-0.934	-0.837	32.358	-0.163	-0.163	0.000	0.000	0.000	0.000
332	A	352	ALA	0	0.027	0.006	30.957	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	353	GLY	0	0.017	0.008	29.853	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	354	ASH	0	0.148	-0.072	29.727	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	355	LEU	0	-0.086	-0.035	24.986	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	356	MET	0	-0.079	-0.035	25.400	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	357	GLU	-1	-0.889	-0.943	25.953	-0.229	-0.229	0.000	0.000	0.000	0.000
338	A	358	ALA	0	-0.033	-0.014	23.168	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	359	TRP	0	-0.016	-0.014	17.680	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	360	ASP	-1	-0.829	-0.924	20.937	-0.242	-0.242	0.000	0.000	0.000	0.000
341	A	361	PHE	0	-0.076	-0.037	20.060	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	362	PHE	0	-0.019	-0.031	15.044	-0.072	-0.072	0.000	0.000	0.000	0.000
343	A	363	ALA	0	-0.049	-0.029	17.944	0.023	0.023	0.000	0.000	0.000	0.000
344	A	364	ASP	-1	-0.843	-0.939	19.345	-0.292	-0.292	0.000	0.000	0.000	0.000
345	A	365	ARG	1	0.885	0.939	15.584	0.004	0.004	0.000	0.000	0.000	0.000
346	A	366	GLU	-1	-1.058	-1.008	15.802	-0.227	-0.227	0.000	0.000	0.000	0.000
347	A	367	SER	0	-0.020	-0.015	17.336	-0.033	-0.033	0.000	0.000	0.000	0.000
348	A	368	VAL	0	-0.010	0.009	14.278	-0.123	-0.123	0.000	0.000	0.000	0.000
349	A	369	ASP	-1	-0.911	-0.950	9.109	-1.347	-1.347	0.000	0.000	0.000	0.000
350	A	370	VAL	0	-0.023	-0.027	9.763	-0.327	-0.327	0.000	0.000	0.000	0.000
351	A	371	GLN	0	0.037	0.050	5.946	0.017	0.017	0.000	0.000	0.000	0.000
352	A	372	LEU	0	-0.085	-0.042	9.055	0.163	0.163	0.000	0.000	0.000	0.000
353	A	373	PHE	0	0.049	0.012	12.105	-0.151	-0.151	0.000	0.000	0.000	0.000
354	A	374	ILE	0	-0.070	-0.022	13.972	0.083	0.083	0.000	0.000	0.000	0.000
355	A	375	ALA	0	0.082	0.039	17.017	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	376	GLY	0	0.032	-0.008	20.630	0.006	0.006	0.000	0.000	0.000	0.000
357	A	377	SER	0	-0.007	-0.003	20.804	0.022	0.022	0.000	0.000	0.000	0.000
358	A	378	CYS	0	0.007	0.011	22.829	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	379	ALA	0	-0.098	-0.095	25.772	0.027	0.027	0.000	0.000	0.000	0.000
360	A	380	GLY	0	-0.124	-0.073	27.684	0.016	0.016	0.000	0.000	0.000	0.000
361	A	381	GLU	-1	-0.840	-0.903	29.360	-0.173	-0.173	0.000	0.000	0.000	0.000
362	A	382	SER	0	0.068	0.016	31.302	0.010	0.010	0.000	0.000	0.000	0.000
363	A	383	LEU	0	-0.010	0.020	33.513	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	384	GLU	-1	-0.922	-0.980	33.414	-0.081	-0.081	0.000	0.000	0.000	0.000
365	A	385	THR	0	0.079	0.030	30.212	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	386	ALA	0	-0.060	-0.014	29.429	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	387	SER	0	-0.063	-0.037	28.686	0.005	0.005	0.000	0.000	0.000	0.000
368	A	388	THR	0	-0.042	-0.029	29.361	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	389	VAL	0	0.067	0.051	25.329	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	390	GLN	0	0.051	0.016	24.240	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	391	LYS	1	0.798	0.911	25.041	0.046	0.046	0.000	0.000	0.000	0.000
372	A	392	HIS	0	-0.015	0.002	26.385	0.018	0.018	0.000	0.000	0.000	0.000
373	A	393	VAL	0	0.043	0.022	20.537	0.002	0.002	0.000	0.000	0.000	0.000
374	A	394	VAL	0	0.009	-0.012	21.819	0.005	0.005	0.000	0.000	0.000	0.000
375	A	395	SER	0	-0.091	-0.040	23.111	0.024	0.024	0.000	0.000	0.000	0.000
376	A	396	ILE	0	0.020	0.039	19.701	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	397	GLY	0	0.029	-0.032	19.008	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	398	ASP	-1	-0.860	-0.914	19.784	0.069	0.069	0.000	0.000	0.000	0.000
379	A	399	VAL	0	-0.063	-0.029	22.732	0.022	0.022	0.000	0.000	0.000	0.000
380	A	400	ARG	1	0.827	0.935	14.252	0.265	0.265	0.000	0.000	0.000	0.000
381	A	401	GLN	0	-0.096	-0.058	18.742	0.037	0.037	0.000	0.000	0.000	0.000
382	A	402	ASP	-1	-0.929	-0.965	12.318	0.148	0.148	0.000	0.000	0.000	0.000
383	A	403	CYS	0	-0.039	0.019	13.317	-0.102	-0.102	0.000	0.000	0.000	0.000
384	A	404	LEU	0	-0.017	-0.010	14.124	0.090	0.090	0.000	0.000	0.000	0.000
385	A	405	VAL	0	0.033	0.044	15.693	-0.073	-0.073	0.000	0.000	0.000	0.000
386	A	406	LEU	0	-0.082	-0.036	14.647	0.046	0.046	0.000	0.000	0.000	0.000
387	A	407	CYS	0	-0.023	-0.018	18.913	-0.048	-0.048	0.000	0.000	0.000	0.000
388	A	408	SER	0	-0.139	-0.141	22.215	0.028	0.028	0.000	0.000	0.000	0.000
389	A	409	PRO	0	-0.021	-0.047	24.668	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	410	PRO	0	0.204	0.248	28.348	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	411	ARG	1	0.977	0.978	30.002	0.103	0.103	0.000	0.000	0.000	0.000
392	A	412	GLU	-1	-0.923	-0.967	32.022	-0.049	-0.049	0.000	0.000	0.000	0.000
393	A	413	THR	0	-0.016	-0.022	32.496	0.010	0.010	0.000	0.000	0.000	0.000
394	A	414	VAL	0	0.005	-0.007	30.777	0.010	0.010	0.000	0.000	0.000	0.000
395	A	415	VAL	0	-0.049	-0.012	31.760	0.005	0.005	0.000	0.000	0.000	0.000
396	A	416	GLY	0	-0.015	0.004	34.331	0.002	0.002	0.000	0.000	0.000	0.000
397	A	417	ILE	0	-0.074	-0.027	36.931	0.004	0.004	0.000	0.000	0.000	0.000
398	A	418	PRO	0	0.043	0.022	38.303	0.002	0.002	0.000	0.000	0.000	0.000
399	A	419	VAL	0	0.090	0.001	36.039	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	420	THR	0	-0.022	-0.005	38.359	0.002	0.002	0.000	0.000	0.000	0.000
401	A	421	ARG	1	0.982	0.988	40.835	0.006	0.006	0.000	0.000	0.000	0.000
402	A	422	ALA	0	0.000	0.024	35.779	0.000	0.000	0.000	0.000	0.000	0.000
403	A	423	VAL	0	0.027	0.006	35.252	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	424	ASP	-1	-0.893	-0.933	36.706	0.023	0.023	0.000	0.000	0.000	0.000
405	A	425	ASN	0	-0.079	-0.040	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	426	LEU	0	0.059	0.021	30.341	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	427	VAL	0	-0.026	-0.016	33.937	0.001	0.001	0.000	0.000	0.000	0.000
408	A	428	ASN	0	0.011	-0.010	35.822	0.004	0.004	0.000	0.000	0.000	0.000
409	A	429	TRP	0	0.049	0.024	28.467	0.004	0.004	0.000	0.000	0.000	0.000
410	A	430	ARG	1	0.866	0.942	28.296	-0.049	-0.049	0.000	0.000	0.000	0.000
411	A	431	THR	0	-0.075	-0.018	33.277	0.004	0.004	0.000	0.000	0.000	0.000
412	A	432	ALA	0	0.053	0.001	36.389	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	433	ALA	0	-0.069	-0.016	39.009	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	434	GLY	0	0.004	0.005	41.894	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	435	SER	0	-0.002	-0.009	41.162	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	436	TYR	0	-0.020	0.008	37.043	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	437	THR	0	0.022	0.031	38.269	0.004	0.004	0.000	0.000	0.000	0.000
418	A	438	ASP	-1	-0.835	-0.926	39.183	-0.032	-0.032	0.000	0.000	0.000	0.000
419	A	439	ASN	0	0.001	0.004	35.343	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	440	ASN	0	0.003	0.003	34.700	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	441	PHE	0	0.033	-0.020	25.387	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	442	ASN	0	-0.063	-0.026	30.574	0.015	0.015	0.000	0.000	0.000	0.000
423	A	443	ILE	0	0.025	0.016	26.080	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	444	SER	0	-0.058	-0.059	28.273	0.009	0.009	0.000	0.000	0.000	0.000
425	A	445	SER	0	0.039	0.027	23.248	0.018	0.018	0.000	0.000	0.000	0.000
426	A	446	THR	0	-0.027	-0.024	21.523	0.015	0.015	0.000	0.000	0.000	0.000
427	A	447	TYR	0	-0.006	-0.013	17.408	0.046	0.046	0.000	0.000	0.000	0.000
428	A	448	ALA	0	-0.013	0.010	19.665	-0.021	-0.021	0.000	0.000	0.000	0.000
429	A	449	ALA	0	-0.026	0.004	19.254	0.026	0.026	0.000	0.000	0.000	0.000
430	A	450	ILE	0	-0.016	-0.023	21.378	-0.032	-0.032	0.000	0.000	0.000	0.000
431	A	451	ASP	-1	-0.797	-0.841	21.425	0.012	0.012	0.000	0.000	0.000	0.000
432	A	452	GLY	0	0.121	0.064	24.040	-0.017	-0.017	0.000	0.000	0.000	0.000
433	A	453	ASN	0	-0.092	-0.052	26.350	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	454	TYR	0	0.115	0.058	25.341	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	455	LYS	1	0.875	0.939	20.149	0.123	0.123	0.000	0.000	0.000	0.000
436	A	456	TYR	0	-0.039	-0.014	26.349	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	457	GLN	0	-0.036	-0.029	21.228	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	458	TYR	0	0.000	-0.002	25.399	0.001	0.001	0.000	0.000	0.000	0.000
439	A	459	ASP	-1	-0.789	-0.898	25.085	-0.235	-0.235	0.000	0.000	0.000	0.000
440	A	460	LYS	1	0.946	0.949	20.434	0.256	0.256	0.000	0.000	0.000	0.000
441	A	461	TYR	0	-0.026	-0.005	20.737	0.002	0.002	0.000	0.000	0.000	0.000
442	A	462	ASN	0	-0.123	-0.064	27.146	0.015	0.015	0.000	0.000	0.000	0.000
443	A	463	ASP	-1	-0.889	-0.923	29.222	-0.102	-0.102	0.000	0.000	0.000	0.000
444	A	464	VAL	0	0.009	-0.002	29.954	0.015	0.015	0.000	0.000	0.000	0.000
445	A	465	ASN	0	-0.029	-0.012	29.574	-0.015	-0.015	0.000	0.000	0.000	0.000
446	A	466	ARG	1	0.876	0.926	27.093	0.178	0.178	0.000	0.000	0.000	0.000
447	A	467	TRP	0	-0.040	-0.019	28.200	0.005	0.005	0.000	0.000	0.000	0.000
448	A	468	VAL	0	0.023	0.007	23.228	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	469	PRO	0	-0.089	-0.110	22.763	0.034	0.034	0.000	0.000	0.000	0.000
450	A	470	LEU	0	-0.030	-0.024	21.099	-0.027	-0.027	0.000	0.000	0.000	0.000
451	A	471	ALA	0	0.064	0.042	19.720	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	472	ALA	0	0.015	-0.011	17.464	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	473	ASP	-1	-0.836	-0.834	16.036	-0.134	-0.134	0.000	0.000	0.000	0.000
454	A	474	ILE	0	0.028	0.003	15.430	0.012	0.012	0.000	0.000	0.000	0.000
455	A	475	ALA	0	0.056	0.023	13.635	0.084	0.084	0.000	0.000	0.000	0.000
456	A	476	GLY	0	0.042	0.009	10.946	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	477	LEU	0	-0.107	-0.056	10.979	0.115	0.115	0.000	0.000	0.000	0.000
458	A	478	CYS	0	-0.071	-0.045	11.566	0.139	0.139	0.000	0.000	0.000	0.000
459	A	479	ALA	0	0.030	0.007	6.713	0.230	0.230	0.000	0.000	0.000	0.000
460	A	480	ARG	1	0.821	0.930	6.863	-0.036	-0.036	0.000	0.000	0.000	0.000
461	A	481	THR	0	0.002	-0.013	8.945	0.305	0.305	0.000	0.000	0.000	0.000
462	A	482	ASP	-1	-0.952	-0.950	10.296	1.157	1.157	0.000	0.000	0.000	0.000
463	A	483	ASN	0	-0.003	-0.056	6.988	0.057	0.057	0.000	0.000	0.000	0.000
464	A	484	VAL	0	-0.049	0.023	7.056	-0.642	-0.642	0.000	0.000	0.000	0.000
465	A	496	ARG	1	0.971	0.967	16.592	-0.381	-0.381	0.000	0.000	0.000	0.000
466	A	497	GLY	0	0.034	0.018	17.958	0.069	0.069	0.000	0.000	0.000	0.000
467	A	498	GLN	0	-0.028	-0.010	19.006	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	499	ILE	0	0.024	0.021	18.890	0.017	0.017	0.000	0.000	0.000	0.000
469	A	500	LEU	0	-0.015	-0.010	14.869	0.006	0.006	0.000	0.000	0.000	0.000
470	A	501	ASN	0	0.013	-0.005	18.461	0.020	0.020	0.000	0.000	0.000	0.000
471	A	502	VAL	0	-0.022	0.000	21.927	-0.018	-0.018	0.000	0.000	0.000	0.000
472	A	503	ILE	0	0.005	0.009	24.532	0.010	0.010	0.000	0.000	0.000	0.000
473	A	504	LYS	1	0.894	0.943	27.970	0.027	0.027	0.000	0.000	0.000	0.000
474	A	505	LEU	0	0.028	0.019	25.512	-0.013	-0.013	0.000	0.000	0.000	0.000
475	A	506	ALA	0	-0.033	-0.003	29.607	0.004	0.004	0.000	0.000	0.000	0.000
476	A	507	ILE	0	-0.026	-0.004	30.752	0.002	0.002	0.000	0.000	0.000	0.000
477	A	508	GLU	-1	-0.917	-0.952	29.949	0.060	0.060	0.000	0.000	0.000	0.000
478	A	509	THR	0	0.002	-0.025	30.084	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	510	PRO	0	-0.023	0.006	31.871	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:21:ASN)