FMO DATABASE

FMODB ID: 9GZ72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8127344.01947
FMO2-HF: Nuclear repulsion	7948686.821261
FMO2-HF: Total energy	-178657.198209
FMO2-MP2: Total energy	-179184.317833

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.
-16.206	-11.06	4.357	-3.346	-6.156	-0.008

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 : -0.012 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	23	SER	0	-0.026	-0.015	3.028	-1.640	0.143	0.053	-0.723	-1.112	0.002
4	A	24	THR	0	0.042	0.025	2.301	-4.470	-2.854	2.148	-1.434	-2.330	0.005
5	A	25	GLY	0	0.058	0.048	3.287	-0.368	-0.088	0.052	0.193	-0.525	0.001
6	A	26	THR	0	-0.049	-0.041	5.427	-0.694	-0.694	0.000	0.000	0.000	0.000
7	A	27	ALA	0	-0.058	-0.027	6.844	0.678	0.678	0.000	0.000	0.000	0.000
8	A	28	ALA	0	0.036	0.029	10.376	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.051	-0.035	13.754	0.073	0.073	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.050	0.038	16.642	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	31	GLY	0	0.001	-0.018	20.130	0.013	0.013	0.000	0.000	0.000	0.000
12	A	32	LYS	1	0.783	0.897	22.831	0.264	0.264	0.000	0.000	0.000	0.000
13	A	33	PHE	0	0.053	0.001	19.235	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	34	GLN	0	0.081	0.048	24.871	0.008	0.008	0.000	0.000	0.000	0.000
15	A	35	TRP	0	-0.077	-0.029	24.346	0.034	0.034	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.052	0.016	24.036	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	37	PRO	0	0.024	0.009	20.663	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	38	ALA	0	-0.015	-0.026	23.063	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	39	PHE	0	0.018	0.007	23.519	0.006	0.006	0.000	0.000	0.000	0.000
20	A	40	GLN	0	-0.006	-0.015	20.614	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	41	ILE	0	0.017	0.018	14.657	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.843	0.937	14.898	0.797	0.797	0.000	0.000	0.000	0.000
23	A	43	GLN	0	0.031	0.020	8.123	0.158	0.158	0.000	0.000	0.000	0.000
24	A	44	VAL	0	-0.042	-0.014	11.534	0.184	0.184	0.000	0.000	0.000	0.000
25	A	45	THR	0	-0.017	-0.018	7.485	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	46	ASN	0	-0.062	-0.033	9.727	0.037	0.037	0.000	0.000	0.000	0.000
27	A	47	GLU	-1	-0.751	-0.838	12.460	-0.450	-0.450	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.026	0.002	15.434	0.050	0.050	0.000	0.000	0.000	0.000
29	A	49	ASP	-1	-0.747	-0.885	13.477	-1.014	-1.014	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.028	0.030	15.789	0.025	0.025	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.043	-0.019	17.272	0.056	0.056	0.000	0.000	0.000	0.000
32	A	52	ASN	0	-0.109	-0.056	19.659	0.078	0.078	0.000	0.000	0.000	0.000
33	A	53	THR	0	-0.048	-0.022	18.608	0.025	0.025	0.000	0.000	0.000	0.000
34	A	54	PHE	0	-0.023	-0.026	17.487	0.014	0.014	0.000	0.000	0.000	0.000
35	A	55	GLY	0	-0.002	0.009	21.985	0.007	0.007	0.000	0.000	0.000	0.000
36	A	56	GLN	0	0.016	-0.001	23.163	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	57	PRO	0	-0.004	0.012	23.881	0.000	0.000	0.000	0.000	0.000	0.000
38	A	58	THR	0	0.054	0.022	25.854	0.027	0.027	0.000	0.000	0.000	0.000
39	A	59	ALA	0	-0.011	-0.030	28.756	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	60	GLU	-1	-0.844	-0.893	30.431	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	61	THR	0	-0.009	-0.003	24.287	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	62	ALA	0	-0.050	-0.015	24.615	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	63	ASP	-1	-0.831	-0.924	23.823	-0.343	-0.343	0.000	0.000	0.000	0.000
44	A	64	TYR	0	0.000	0.005	21.321	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	65	PHE	0	0.054	0.009	19.797	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	66	MET	0	-0.047	-0.035	19.309	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	67	SER	0	-0.034	-0.031	18.019	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	68	ALA	0	0.058	0.029	15.080	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	69	MET	0	-0.022	-0.002	14.567	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	70	ASN	0	-0.015	-0.020	15.311	0.036	0.036	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.055	0.049	8.401	0.049	0.049	0.000	0.000	0.000	0.000
52	A	72	LEU	0	0.016	-0.005	9.607	-0.183	-0.183	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.072	-0.007	10.728	0.085	0.085	0.000	0.000	0.000	0.000
54	A	74	TYR	0	-0.135	-0.104	9.737	0.203	0.203	0.000	0.000	0.000	0.000
55	A	75	GLY	0	0.011	0.008	7.059	-0.147	-0.147	0.000	0.000	0.000	0.000
56	A	76	ASN	0	-0.094	-0.034	2.415	-4.773	-3.408	2.105	-1.376	-2.094	-0.016
57	A	77	ASP	-1	-0.775	-0.883	4.632	-3.816	-3.714	-0.001	-0.006	-0.095	0.000
58	A	78	LEU	0	-0.016	0.002	6.838	0.083	0.083	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.787	0.861	7.583	2.188	2.188	0.000	0.000	0.000	0.000
60	A	80	VAL	0	-0.021	-0.020	12.547	0.081	0.081	0.000	0.000	0.000	0.000
61	A	81	VAL	0	0.013	0.013	16.017	0.028	0.028	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.738	0.865	19.574	0.379	0.379	0.000	0.000	0.000	0.000
63	A	83	ALA	0	0.035	0.024	22.517	0.020	0.020	0.000	0.000	0.000	0.000
64	A	84	VAL	0	-0.076	-0.049	25.625	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.726	-0.824	28.856	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.780	0.849	28.466	0.260	0.260	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.932	-0.947	33.394	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	88	THR	0	-0.066	-0.058	36.117	0.005	0.005	0.000	0.000	0.000	0.000
69	A	89	ALA	0	-0.028	0.009	32.337	0.003	0.003	0.000	0.000	0.000	0.000
70	A	90	LYS	1	0.829	0.895	34.217	0.172	0.172	0.000	0.000	0.000	0.000
71	A	91	ASN	0	-0.012	-0.010	30.251	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	92	SER	0	0.034	-0.004	33.750	0.007	0.007	0.000	0.000	0.000	0.000
73	A	93	SER	0	-0.047	-0.044	35.950	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	94	PRO	0	0.045	0.021	38.731	0.004	0.004	0.000	0.000	0.000	0.000
75	A	95	ILE	0	-0.004	-0.005	41.443	0.008	0.008	0.000	0.000	0.000	0.000
76	A	96	ALA	0	0.016	0.027	41.567	0.007	0.007	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.051	0.023	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	98	ASN	0	-0.092	-0.033	46.227	0.010	0.010	0.000	0.000	0.000	0.000
79	A	99	ILE	0	0.031	0.020	49.071	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.858	-0.906	51.342	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	101	TYR	0	-0.027	-0.029	53.335	0.005	0.005	0.000	0.000	0.000	0.000
82	A	102	THR	0	0.013	-0.005	55.761	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	103	ILE	0	-0.003	0.007	58.508	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	SER	0	0.003	-0.017	61.351	0.000	0.000	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.042	-0.016	63.683	0.002	0.002	0.000	0.000	0.000	0.000
86	A	106	PRO	0	0.001	0.011	63.320	0.000	0.000	0.000	0.000	0.000	0.000
87	A	107	GLY	0	0.027	0.029	65.704	0.001	0.001	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.039	-0.027	68.592	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	ASN	0	-0.050	-0.038	70.321	0.001	0.001	0.000	0.000	0.000	0.000
90	A	110	TYR	0	0.017	0.021	66.079	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	ALA	0	0.010	-0.002	65.569	0.000	0.000	0.000	0.000	0.000	0.000
92	A	112	VAL	0	0.013	-0.001	59.462	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	113	GLY	0	-0.026	-0.023	60.841	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	ASP	-1	-0.804	-0.896	63.043	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.863	0.913	61.487	0.055	0.055	0.000	0.000	0.000	0.000
96	A	116	ILE	0	-0.056	-0.034	60.187	0.001	0.001	0.000	0.000	0.000	0.000
97	A	117	THR	0	-0.001	0.014	61.491	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	118	VAL	0	-0.044	-0.028	58.792	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.766	0.866	61.848	0.051	0.051	0.000	0.000	0.000	0.000
100	A	120	TYR	0	-0.053	-0.051	61.521	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	VAL	0	0.000	-0.011	63.909	0.002	0.002	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.053	-0.034	67.313	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.887	-0.921	66.116	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	124	ASP	-1	-0.839	-0.914	65.191	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	125	ILE	0	-0.056	-0.024	58.907	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.826	-0.939	56.598	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	127	THR	0	-0.006	-0.016	60.190	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.886	-0.923	57.572	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.046	0.033	57.561	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	130	LYS	1	0.850	0.928	57.389	0.065	0.065	0.000	0.000	0.000	0.000
111	A	131	ILE	0	0.028	0.016	58.682	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.103	-0.064	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.832	-0.899	55.355	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.006	0.004	59.095	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	ASP	-1	-0.760	-0.867	61.927	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	136	ALA	0	0.000	-0.006	64.274	0.001	0.001	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.797	-0.881	67.512	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.025	0.017	66.786	0.000	0.000	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.778	0.866	65.822	0.048	0.048	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.042	-0.024	61.041	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.790	0.888	58.572	0.057	0.057	0.000	0.000	0.000	0.000
122	A	142	LYS	1	0.869	0.933	52.441	0.075	0.075	0.000	0.000	0.000	0.000
123	A	143	ILE	0	-0.020	-0.005	56.414	0.003	0.003	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.022	-0.003	50.854	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	145	ILE	0	0.036	0.004	53.961	0.004	0.004	0.000	0.000	0.000	0.000
126	A	146	PRO	0	0.009	0.020	52.545	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	147	THR	0	0.022	-0.006	49.449	0.002	0.002	0.000	0.000	0.000	0.000
128	A	148	ALA	0	-0.017	-0.004	50.682	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.901	0.957	51.811	0.068	0.068	0.000	0.000	0.000	0.000
130	A	150	ILE	0	0.056	0.034	54.183	0.001	0.001	0.000	0.000	0.000	0.000
131	A	151	ILE	0	0.006	-0.008	48.342	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.046	-0.010	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	153	LYS	1	0.857	0.916	53.573	0.065	0.065	0.000	0.000	0.000	0.000
134	A	154	ALA	0	0.028	0.002	54.017	0.001	0.001	0.000	0.000	0.000	0.000
135	A	155	LYS	1	0.862	0.935	47.267	0.105	0.105	0.000	0.000	0.000	0.000
136	A	156	GLU	-1	-0.895	-0.923	53.644	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	157	VAL	0	0.003	0.005	56.750	0.002	0.002	0.000	0.000	0.000	0.000
138	A	158	GLY	0	-0.001	0.011	55.154	0.001	0.001	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.808	-0.852	55.252	-0.071	-0.071	0.000	0.000	0.000	0.000
140	A	160	TYR	0	0.049	0.016	47.347	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	161	PRO	0	-0.015	-0.006	48.451	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	162	THR	0	0.002	-0.022	51.244	0.001	0.001	0.000	0.000	0.000	0.000
143	A	163	LEU	0	0.015	0.009	54.318	0.001	0.001	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.009	0.004	57.009	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	SER	0	-0.056	-0.031	59.669	0.002	0.002	0.000	0.000	0.000	0.000
146	A	166	ASN	0	-0.047	-0.026	62.173	0.004	0.004	0.000	0.000	0.000	0.000
147	A	167	TRP	0	-0.031	-0.023	58.391	0.001	0.001	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.018	-0.006	62.100	0.001	0.001	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.015	-0.005	61.412	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.863	-0.907	63.506	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	171	ILE	0	-0.029	-0.024	64.766	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	172	SER	0	0.000	-0.006	66.607	0.001	0.001	0.000	0.000	0.000	0.000
153	A	173	SER	0	-0.014	0.008	68.340	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	SER	0	-0.053	-0.040	72.058	0.002	0.002	0.000	0.000	0.000	0.000
155	A	175	SER	0	0.001	0.003	68.395	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	176	SER	0	-0.038	-0.018	70.086	0.002	0.002	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.003	0.019	70.438	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	LEU	0	-0.019	-0.011	71.411	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	ALA	0	0.018	-0.009	71.300	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.031	0.022	66.138	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.033	-0.010	65.885	0.001	0.001	0.000	0.000	0.000	0.000
162	A	182	ILE	0	-0.015	-0.008	60.453	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	183	THR	0	-0.020	-0.002	60.659	0.002	0.002	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.022	0.009	57.556	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	185	GLY	0	0.013	-0.006	55.808	0.002	0.002	0.000	0.000	0.000	0.000
166	A	186	LYS	1	0.977	0.991	51.373	0.095	0.095	0.000	0.000	0.000	0.000
167	A	187	ILE	0	-0.020	-0.007	48.177	0.001	0.001	0.000	0.000	0.000	0.000
168	A	188	ILE	0	-0.023	-0.012	45.492	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	189	THR	0	-0.026	-0.025	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.797	-0.869	41.125	-0.154	-0.154	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.004	-0.009	37.137	0.008	0.008	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.008	0.008	40.328	0.003	0.003	0.000	0.000	0.000	0.000
173	A	193	ILE	0	-0.057	-0.028	35.039	0.001	0.001	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.035	0.021	31.043	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.088	-0.032	29.751	0.006	0.006	0.000	0.000	0.000	0.000
176	A	196	ALA	0	0.038	0.009	27.287	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	197	GLU	-1	-0.748	-0.822	25.708	-0.298	-0.298	0.000	0.000	0.000	0.000
178	A	198	ILE	0	-0.019	-0.015	24.066	0.020	0.020	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.905	-0.962	25.988	-0.279	-0.279	0.000	0.000	0.000	0.000
180	A	200	ASN	0	-0.039	-0.028	29.106	0.031	0.031	0.000	0.000	0.000	0.000
181	A	201	ALA	0	-0.011	0.008	29.149	0.010	0.010	0.000	0.000	0.000	0.000
182	A	202	GLU	-1	-0.883	-0.966	31.196	-0.162	-0.162	0.000	0.000	0.000	0.000
183	A	203	ALA	0	0.018	0.012	34.396	0.012	0.012	0.000	0.000	0.000	0.000
184	A	204	ALA	0	0.034	0.025	34.167	0.010	0.010	0.000	0.000	0.000	0.000
185	A	205	MET	0	-0.064	-0.016	34.660	0.007	0.007	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.068	-0.043	37.337	0.014	0.014	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.043	0.037	39.654	0.007	0.007	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.007	-0.017	41.322	0.003	0.003	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.868	-0.935	44.265	-0.109	-0.109	0.000	0.000	0.000	0.000
190	A	210	PHE	0	0.025	0.023	38.951	0.003	0.003	0.000	0.000	0.000	0.000
191	A	211	GLN	0	0.020	0.006	40.966	0.010	0.010	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.055	-0.023	44.561	0.005	0.005	0.000	0.000	0.000	0.000
193	A	213	ASN	0	-0.002	-0.020	45.680	0.008	0.008	0.000	0.000	0.000	0.000
194	A	214	LEU	0	0.002	0.024	41.445	0.003	0.003	0.000	0.000	0.000	0.000
195	A	215	LYS	1	0.893	0.951	45.915	0.094	0.094	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.809	0.922	49.352	0.091	0.091	0.000	0.000	0.000	0.000
197	A	217	TYR	0	0.001	-0.030	48.165	0.004	0.004	0.000	0.000	0.000	0.000
198	A	218	GLY	0	-0.035	-0.001	49.727	0.001	0.001	0.000	0.000	0.000	0.000
199	A	219	ILE	0	-0.033	-0.016	44.894	0.002	0.002	0.000	0.000	0.000	0.000
200	A	220	PRO	0	0.007	-0.006	41.652	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	221	GLY	0	0.054	0.037	40.314	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	222	VAL	0	-0.049	-0.034	36.057	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	223	VAL	0	0.007	-0.004	33.527	0.007	0.007	0.000	0.000	0.000	0.000
204	A	224	ALA	0	0.042	0.016	31.612	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	225	LEU	0	-0.046	-0.010	25.306	0.005	0.005	0.000	0.000	0.000	0.000
206	A	226	TYR	0	0.021	0.004	22.839	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	227	PRO	0	0.040	0.029	27.891	0.014	0.014	0.000	0.000	0.000	0.000
208	A	228	GLY	0	0.093	0.026	29.165	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.796	-0.864	31.372	-0.224	-0.224	0.000	0.000	0.000	0.000
210	A	230	LEU	0	-0.092	-0.050	28.166	0.013	0.013	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.035	0.010	31.888	0.000	0.000	0.000	0.000	0.000	0.000
212	A	232	ASP	-1	-0.787	-0.870	32.992	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	233	LYS	1	0.814	0.928	31.864	0.213	0.213	0.000	0.000	0.000	0.000
214	A	234	ILE	0	-0.023	-0.010	31.041	0.000	0.000	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.759	-0.836	35.386	-0.109	-0.109	0.000	0.000	0.000	0.000
216	A	236	ILE	0	0.008	-0.002	36.056	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.734	-0.810	38.585	-0.089	-0.089	0.000	0.000	0.000	0.000
218	A	238	ILE	0	-0.011	-0.006	40.235	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	239	VAL	0	-0.008	-0.010	42.455	0.006	0.006	0.000	0.000	0.000	0.000
220	A	240	SER	0	0.045	0.034	44.250	0.000	0.000	0.000	0.000	0.000	0.000
221	A	241	LYS	1	0.856	0.902	46.544	0.060	0.060	0.000	0.000	0.000	0.000
222	A	242	ALA	0	-0.031	-0.005	48.020	0.003	0.003	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.846	-0.903	48.968	-0.066	-0.066	0.000	0.000	0.000	0.000
224	A	244	TYR	0	0.003	-0.011	44.129	0.003	0.003	0.000	0.000	0.000	0.000
225	A	245	ALA	0	-0.039	-0.019	48.061	0.002	0.002	0.000	0.000	0.000	0.000
226	A	246	LYS	1	0.954	0.971	51.277	0.053	0.053	0.000	0.000	0.000	0.000
227	A	247	GLY	0	0.070	0.045	48.246	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	248	ALA	0	-0.006	0.002	47.854	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	249	SER	0	-0.076	-0.046	50.285	0.002	0.002	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.002	0.005	50.439	0.001	0.001	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.016	-0.007	50.818	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	252	LEU	0	0.029	0.024	45.754	0.001	0.001	0.000	0.000	0.000	0.000
233	A	253	PRO	0	0.022	0.008	49.454	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	ILE	0	-0.014	0.010	45.699	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	255	TYR	0	0.021	0.026	45.963	0.004	0.004	0.000	0.000	0.000	0.000
236	A	256	PRO	0	0.045	0.018	44.547	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	257	GLY	0	0.018	0.016	47.300	0.004	0.004	0.000	0.000	0.000	0.000
238	A	258	GLY	0	0.050	0.015	49.045	0.004	0.004	0.000	0.000	0.000	0.000
239	A	259	GLY	0	-0.010	0.003	50.797	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	260	THR	0	-0.046	-0.028	50.927	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	261	ARG	1	0.799	0.857	42.372	0.102	0.102	0.000	0.000	0.000	0.000
242	A	262	ALA	0	-0.025	-0.010	49.463	0.000	0.000	0.000	0.000	0.000	0.000
243	A	263	SER	0	-0.027	-0.033	46.736	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	264	THR	0	-0.012	-0.039	42.657	0.002	0.002	0.000	0.000	0.000	0.000
245	A	265	ALA	0	0.066	0.038	42.495	0.001	0.001	0.000	0.000	0.000	0.000
246	A	266	LYS	1	0.843	0.931	43.202	0.059	0.059	0.000	0.000	0.000	0.000
247	A	267	ALA	0	-0.040	-0.019	44.271	0.004	0.004	0.000	0.000	0.000	0.000
248	A	268	VAL	0	-0.016	0.006	38.069	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	PHE	0	-0.011	0.005	36.612	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	270	GLY	0	0.011	0.018	40.520	0.005	0.005	0.000	0.000	0.000	0.000
251	A	271	TYR	0	-0.003	-0.009	38.682	0.003	0.003	0.000	0.000	0.000	0.000
252	A	272	GLY	0	0.057	0.025	40.544	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	273	PRO	0	-0.018	-0.015	42.797	0.002	0.002	0.000	0.000	0.000	0.000
254	A	274	GLN	0	-0.015	0.002	42.952	0.008	0.008	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.043	-0.035	45.072	0.003	0.003	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.793	-0.895	46.433	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	277	SER	0	0.011	0.022	44.441	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	GLN	0	-0.008	0.019	41.342	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	279	TYR	0	0.009	0.008	41.428	0.005	0.005	0.000	0.000	0.000	0.000
260	A	280	ALA	0	-0.012	0.002	39.875	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	281	ILE	0	0.004	-0.001	35.565	0.001	0.001	0.000	0.000	0.000	0.000
262	A	282	ILE	0	0.000	-0.014	36.590	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	283	VAL	0	0.019	0.024	32.270	0.004	0.004	0.000	0.000	0.000	0.000
264	A	284	ARG	1	0.817	0.882	34.469	0.114	0.114	0.000	0.000	0.000	0.000
265	A	285	ARG	1	0.961	0.985	27.072	0.242	0.242	0.000	0.000	0.000	0.000
266	A	286	ASN	0	-0.013	-0.014	33.356	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	287	ASP	-1	-0.869	-0.918	35.567	-0.122	-0.122	0.000	0.000	0.000	0.000
268	A	288	ALA	0	-0.033	-0.018	32.779	0.007	0.007	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.020	-0.024	34.219	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	290	VAL	0	-0.033	0.002	28.768	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	291	GLN	0	0.024	0.014	29.017	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	292	SER	0	-0.022	0.001	31.619	0.009	0.009	0.000	0.000	0.000	0.000
273	A	293	VAL	0	-0.034	-0.016	32.638	0.000	0.000	0.000	0.000	0.000	0.000
274	A	294	VAL	0	0.001	0.001	34.931	0.005	0.005	0.000	0.000	0.000	0.000
275	A	295	LEU	0	0.028	0.028	33.668	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	296	SER	0	-0.054	-0.063	37.804	0.010	0.010	0.000	0.000	0.000	0.000
277	A	297	THR	0	0.082	0.036	39.678	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	298	LYS	1	0.927	0.963	42.293	0.069	0.069	0.000	0.000	0.000	0.000
279	A	299	ARG	1	0.938	0.954	36.667	0.119	0.119	0.000	0.000	0.000	0.000
280	A	300	GLY	0	-0.009	-0.001	38.623	0.006	0.006	0.000	0.000	0.000	0.000
281	A	301	GLY	0	-0.022	-0.007	39.470	0.004	0.004	0.000	0.000	0.000	0.000
282	A	302	LYS	1	0.840	0.932	36.821	0.077	0.077	0.000	0.000	0.000	0.000
283	A	303	ASP	-1	-0.727	-0.846	34.360	-0.092	-0.092	0.000	0.000	0.000	0.000
284	A	304	ILE	0	-0.061	-0.044	37.591	0.004	0.004	0.000	0.000	0.000	0.000
285	A	305	TYR	0	-0.059	-0.033	33.376	0.009	0.009	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.890	-0.943	34.042	-0.071	-0.071	0.000	0.000	0.000	0.000
287	A	307	SER	0	-0.007	-0.019	32.212	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	308	ASN	0	-0.104	-0.078	33.502	0.006	0.006	0.000	0.000	0.000	0.000
289	A	309	ILE	0	-0.003	0.016	33.336	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	310	TYR	0	-0.103	-0.070	35.253	0.005	0.005	0.000	0.000	0.000	0.000
291	A	311	ILE	0	0.024	0.010	35.136	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	312	ASP	-1	-0.709	-0.803	34.092	-0.146	-0.146	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.812	-0.892	32.580	-0.144	-0.144	0.000	0.000	0.000	0.000
294	A	314	PHE	0	-0.054	-0.033	30.243	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	315	PHE	0	0.016	-0.002	29.261	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	316	ALA	0	0.010	0.011	28.307	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	317	LYS	1	0.843	0.936	25.980	0.158	0.158	0.000	0.000	0.000	0.000
298	A	318	GLY	0	0.057	0.039	23.912	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	319	GLY	0	-0.020	0.001	24.696	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	320	SER	0	-0.041	-0.057	26.409	0.017	0.017	0.000	0.000	0.000	0.000
301	A	321	GLU	-1	-0.799	-0.867	21.935	-0.380	-0.380	0.000	0.000	0.000	0.000
302	A	322	TYR	0	-0.033	-0.043	25.063	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	323	ILE	0	-0.031	-0.015	28.455	0.010	0.010	0.000	0.000	0.000	0.000
304	A	324	PHE	0	0.067	0.026	29.235	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	325	ALA	0	-0.027	-0.017	31.980	0.011	0.011	0.000	0.000	0.000	0.000
306	A	326	THR	0	-0.020	-0.035	35.021	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	327	ALA	0	-0.024	-0.028	37.859	0.005	0.005	0.000	0.000	0.000	0.000
308	A	328	GLN	0	-0.049	-0.028	40.740	0.012	0.012	0.000	0.000	0.000	0.000
309	A	329	ASN	0	-0.041	-0.051	42.757	0.003	0.003	0.000	0.000	0.000	0.000
310	A	330	TRP	0	0.016	0.018	38.918	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	331	PRO	0	-0.019	-0.005	44.668	0.004	0.004	0.000	0.000	0.000	0.000
312	A	332	GLU	-1	-0.928	-0.970	47.618	-0.071	-0.071	0.000	0.000	0.000	0.000
313	A	333	GLY	0	-0.034	-0.023	48.709	0.002	0.002	0.000	0.000	0.000	0.000
314	A	334	PHE	0	-0.021	-0.012	44.631	0.001	0.001	0.000	0.000	0.000	0.000
315	A	335	SER	0	-0.008	-0.053	46.386	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	336	GLY	0	-0.019	-0.013	45.871	0.004	0.004	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.053	-0.020	42.713	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	338	LEU	0	-0.003	0.000	40.574	0.003	0.003	0.000	0.000	0.000	0.000
319	A	339	THR	0	-0.007	-0.015	40.499	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	340	LEU	0	-0.070	-0.020	34.928	0.001	0.001	0.000	0.000	0.000	0.000
321	A	341	SER	0	-0.036	-0.023	38.947	0.004	0.004	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.066	0.015	39.264	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	343	GLY	0	-0.024	-0.017	35.396	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	344	LEU	0	-0.063	-0.037	34.829	0.004	0.004	0.000	0.000	0.000	0.000
325	A	345	SER	0	-0.064	-0.038	29.988	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	346	SER	0	0.050	0.008	32.026	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	347	ASN	0	-0.082	-0.062	28.252	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	348	ALA	0	-0.011	-0.010	31.268	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	349	GLU	-1	-0.899	-0.955	34.670	-0.180	-0.180	0.000	0.000	0.000	0.000
330	A	350	VAL	0	-0.063	-0.023	28.550	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	351	THR	-1	-0.764	-0.860	31.872	-0.210	-0.210	0.000	0.000	0.000	0.000
332	A	352	ALA	0	-0.016	-0.028	30.329	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	353	GLY	0	-0.023	-0.012	29.652	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	354	ASH	0	-0.002	-0.035	29.694	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	355	LEU	0	-0.040	-0.020	25.388	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	356	MET	0	-0.060	-0.032	25.124	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	357	GLU	-1	-0.823	-0.894	25.565	-0.278	-0.278	0.000	0.000	0.000	0.000
338	A	358	ALA	0	-0.014	-0.014	23.137	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	359	TRP	0	-0.032	-0.020	17.462	-0.069	-0.069	0.000	0.000	0.000	0.000
340	A	360	ASP	-1	-0.810	-0.913	21.189	-0.309	-0.309	0.000	0.000	0.000	0.000
341	A	361	PHE	0	-0.060	-0.024	20.239	0.004	0.004	0.000	0.000	0.000	0.000
342	A	362	PHE	0	-0.013	-0.011	14.874	-0.067	-0.067	0.000	0.000	0.000	0.000
343	A	363	ALA	0	0.006	-0.006	18.493	0.002	0.002	0.000	0.000	0.000	0.000
344	A	364	ASP	-1	-0.826	-0.885	20.010	-0.308	-0.308	0.000	0.000	0.000	0.000
345	A	365	ARG	1	0.883	0.919	16.289	0.099	0.099	0.000	0.000	0.000	0.000
346	A	366	GLU	-1	-1.029	-0.998	16.623	-0.168	-0.168	0.000	0.000	0.000	0.000
347	A	367	SER	0	-0.053	-0.040	17.994	0.004	0.004	0.000	0.000	0.000	0.000
348	A	368	VAL	0	-0.048	-0.028	14.149	-0.076	-0.076	0.000	0.000	0.000	0.000
349	A	369	ASP	-1	-0.813	-0.861	8.690	-1.235	-1.235	0.000	0.000	0.000	0.000
350	A	370	VAL	0	-0.013	-0.022	10.541	-0.297	-0.297	0.000	0.000	0.000	0.000
351	A	371	GLN	0	0.026	0.006	6.571	0.329	0.329	0.000	0.000	0.000	0.000
352	A	372	LEU	0	-0.048	-0.015	9.696	0.159	0.159	0.000	0.000	0.000	0.000
353	A	373	PHE	0	0.044	0.009	12.498	-0.097	-0.097	0.000	0.000	0.000	0.000
354	A	374	ILE	0	-0.027	-0.020	13.174	0.093	0.093	0.000	0.000	0.000	0.000
355	A	375	ALA	0	0.061	0.028	16.928	0.025	0.025	0.000	0.000	0.000	0.000
356	A	376	GLY	0	0.009	-0.011	20.583	0.033	0.033	0.000	0.000	0.000	0.000
357	A	377	SER	0	-0.024	-0.013	19.914	0.041	0.041	0.000	0.000	0.000	0.000
358	A	378	CYS	0	-0.012	0.002	21.891	0.019	0.019	0.000	0.000	0.000	0.000
359	A	379	ALA	0	-0.020	-0.004	25.000	0.030	0.030	0.000	0.000	0.000	0.000
360	A	380	GLY	0	-0.088	-0.050	26.843	0.027	0.027	0.000	0.000	0.000	0.000
361	A	381	GLU	-1	-0.708	-0.826	28.607	-0.266	-0.266	0.000	0.000	0.000	0.000
362	A	382	SER	0	0.033	0.005	30.708	0.004	0.004	0.000	0.000	0.000	0.000
363	A	383	LEU	0	-0.009	-0.001	33.016	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	384	GLU	-1	-0.916	-0.943	33.256	-0.162	-0.162	0.000	0.000	0.000	0.000
365	A	385	THR	0	0.028	0.025	30.534	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	386	ALA	0	0.004	0.008	28.693	-0.015	-0.015	0.000	0.000	0.000	0.000
367	A	387	SER	0	-0.027	-0.021	28.501	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	388	THR	0	-0.035	-0.036	29.656	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	389	VAL	0	0.057	0.041	25.182	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	390	GLN	0	0.002	-0.013	24.335	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	391	LYS	1	0.838	0.903	25.228	0.156	0.156	0.000	0.000	0.000	0.000
372	A	392	HIS	0	-0.051	-0.020	24.935	0.001	0.001	0.000	0.000	0.000	0.000
373	A	393	VAL	0	0.064	0.028	20.245	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	394	VAL	0	-0.028	-0.024	22.070	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	395	SER	0	-0.055	-0.025	23.716	0.017	0.017	0.000	0.000	0.000	0.000
376	A	396	ILE	0	0.017	0.039	20.046	0.014	0.014	0.000	0.000	0.000	0.000
377	A	397	GLY	0	0.028	-0.008	19.744	0.004	0.004	0.000	0.000	0.000	0.000
378	A	398	ASP	-1	-0.849	-0.906	20.698	-0.153	-0.153	0.000	0.000	0.000	0.000
379	A	399	VAL	0	-0.060	-0.018	23.424	0.029	0.029	0.000	0.000	0.000	0.000
380	A	400	ARG	1	0.780	0.884	14.714	0.454	0.454	0.000	0.000	0.000	0.000
381	A	401	GLN	0	-0.079	-0.031	19.348	0.046	0.046	0.000	0.000	0.000	0.000
382	A	402	ASP	-1	-0.865	-0.934	13.411	-0.206	-0.206	0.000	0.000	0.000	0.000
383	A	403	CYS	0	-0.039	0.019	13.756	-0.070	-0.070	0.000	0.000	0.000	0.000
384	A	404	LEU	0	-0.009	0.006	14.388	0.090	0.090	0.000	0.000	0.000	0.000
385	A	405	VAL	0	0.009	0.009	15.752	-0.104	-0.104	0.000	0.000	0.000	0.000
386	A	406	LEU	0	-0.042	-0.011	14.934	0.051	0.051	0.000	0.000	0.000	0.000
387	A	407	CYS	0	-0.019	0.008	19.319	-0.030	-0.030	0.000	0.000	0.000	0.000
388	A	408	SER	0	-0.037	-0.061	22.661	0.027	0.027	0.000	0.000	0.000	0.000
389	A	409	PRO	0	-0.010	0.025	24.903	0.006	0.006	0.000	0.000	0.000	0.000
390	A	410	PRO	0	0.070	0.041	28.682	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	411	ARG	1	0.954	0.981	29.275	0.230	0.230	0.000	0.000	0.000	0.000
392	A	412	GLU	-1	-0.915	-0.969	31.484	-0.155	-0.155	0.000	0.000	0.000	0.000
393	A	413	THR	0	-0.012	0.002	32.484	0.013	0.013	0.000	0.000	0.000	0.000
394	A	414	VAL	0	0.001	-0.010	30.179	0.011	0.011	0.000	0.000	0.000	0.000
395	A	415	VAL	0	0.000	0.007	30.972	0.004	0.004	0.000	0.000	0.000	0.000
396	A	416	GLY	0	-0.007	0.010	33.689	0.005	0.005	0.000	0.000	0.000	0.000
397	A	417	ILE	0	-0.074	-0.033	36.907	0.011	0.011	0.000	0.000	0.000	0.000
398	A	418	PRO	0	0.011	0.009	37.860	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	419	VAL	0	0.070	0.010	35.806	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	420	THR	0	-0.028	-0.007	37.999	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	421	ARG	1	1.019	1.005	40.263	0.087	0.087	0.000	0.000	0.000	0.000
402	A	422	ALA	0	0.011	0.025	35.021	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	423	VAL	0	0.014	0.006	35.435	-0.007	-0.007	0.000	0.000	0.000	0.000
404	A	424	ASP	-1	-0.891	-0.943	36.775	-0.085	-0.085	0.000	0.000	0.000	0.000
405	A	425	ASN	0	-0.044	-0.017	36.506	0.005	0.005	0.000	0.000	0.000	0.000
406	A	426	LEU	0	0.033	0.022	30.105	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	427	VAL	0	-0.016	-0.006	33.980	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	428	ASN	0	-0.031	-0.031	36.112	0.004	0.004	0.000	0.000	0.000	0.000
409	A	429	TRP	0	0.062	0.026	28.188	0.003	0.003	0.000	0.000	0.000	0.000
410	A	430	ARG	1	0.825	0.897	29.632	0.148	0.148	0.000	0.000	0.000	0.000
411	A	431	THR	0	-0.069	-0.028	33.617	0.003	0.003	0.000	0.000	0.000	0.000
412	A	432	ALA	0	0.025	0.010	36.794	0.001	0.001	0.000	0.000	0.000	0.000
413	A	433	ALA	0	-0.052	-0.032	39.180	0.000	0.000	0.000	0.000	0.000	0.000
414	A	434	GLY	0	0.029	0.025	42.231	0.003	0.003	0.000	0.000	0.000	0.000
415	A	435	SER	0	-0.044	-0.045	41.259	0.000	0.000	0.000	0.000	0.000	0.000
416	A	436	TYR	0	0.002	0.001	37.151	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	437	THR	0	-0.022	0.003	38.358	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	438	ASP	-1	-0.811	-0.879	39.772	-0.121	-0.121	0.000	0.000	0.000	0.000
419	A	439	ASN	0	-0.054	-0.048	35.844	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	440	ASN	0	0.008	0.013	34.817	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	441	PHE	0	0.044	0.006	25.543	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	442	ASN	0	-0.076	-0.027	30.956	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	443	ILE	0	0.027	0.010	27.037	0.003	0.003	0.000	0.000	0.000	0.000
424	A	444	SER	0	-0.040	-0.031	29.014	0.000	0.000	0.000	0.000	0.000	0.000
425	A	445	SER	0	0.007	-0.010	23.871	0.009	0.009	0.000	0.000	0.000	0.000
426	A	446	THR	0	-0.021	-0.023	22.434	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	447	TYR	0	-0.039	-0.030	18.403	0.009	0.009	0.000	0.000	0.000	0.000
428	A	448	ALA	0	0.009	0.016	19.982	-0.048	-0.048	0.000	0.000	0.000	0.000
429	A	449	ALA	0	-0.035	-0.009	19.535	0.032	0.032	0.000	0.000	0.000	0.000
430	A	450	ILE	0	-0.034	-0.016	21.612	-0.031	-0.031	0.000	0.000	0.000	0.000
431	A	451	ASP	-1	-0.788	-0.888	21.891	-0.314	-0.314	0.000	0.000	0.000	0.000
432	A	452	GLY	0	0.006	0.002	23.964	0.015	0.015	0.000	0.000	0.000	0.000
433	A	453	ASN	0	-0.081	-0.052	26.137	0.005	0.005	0.000	0.000	0.000	0.000
434	A	454	TYR	0	0.032	0.003	24.582	-0.028	-0.028	0.000	0.000	0.000	0.000
435	A	455	LYS	1	0.860	0.921	19.052	0.464	0.464	0.000	0.000	0.000	0.000
436	A	456	TYR	0	-0.040	-0.016	25.287	0.001	0.001	0.000	0.000	0.000	0.000
437	A	457	GLN	0	0.074	0.020	20.704	-0.016	-0.016	0.000	0.000	0.000	0.000
438	A	458	TYR	0	-0.035	-0.030	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	459	ASP	-1	-0.763	-0.865	24.419	-0.336	-0.336	0.000	0.000	0.000	0.000
440	A	460	LYS	1	0.871	0.895	19.437	0.426	0.426	0.000	0.000	0.000	0.000
441	A	461	TYR	0	-0.064	-0.056	20.322	0.021	0.021	0.000	0.000	0.000	0.000
442	A	462	ASN	0	-0.118	-0.075	26.659	0.023	0.023	0.000	0.000	0.000	0.000
443	A	463	ASP	-1	-0.872	-0.894	29.041	-0.151	-0.151	0.000	0.000	0.000	0.000
444	A	464	VAL	0	-0.020	-0.007	29.710	0.016	0.016	0.000	0.000	0.000	0.000
445	A	465	ASN	0	-0.025	-0.011	28.925	-0.028	-0.028	0.000	0.000	0.000	0.000
446	A	466	ARG	1	0.856	0.910	26.450	0.293	0.293	0.000	0.000	0.000	0.000
447	A	467	TRP	0	-0.021	-0.015	27.321	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	468	VAL	0	0.013	-0.005	22.930	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	469	PRO	0	0.007	-0.001	21.664	0.014	0.014	0.000	0.000	0.000	0.000
450	A	470	LEU	0	-0.016	0.006	20.688	-0.043	-0.043	0.000	0.000	0.000	0.000
451	A	471	ALA	0	0.034	0.014	19.335	-0.041	-0.041	0.000	0.000	0.000	0.000
452	A	472	ALA	0	0.038	0.021	16.456	-0.059	-0.059	0.000	0.000	0.000	0.000
453	A	473	ASP	-1	-0.817	-0.851	15.119	-0.615	-0.615	0.000	0.000	0.000	0.000
454	A	474	ILE	0	0.023	-0.005	14.726	-0.076	-0.076	0.000	0.000	0.000	0.000
455	A	475	ALA	0	0.037	0.029	13.182	0.004	0.004	0.000	0.000	0.000	0.000
456	A	476	GLY	0	0.041	0.007	10.546	-0.190	-0.190	0.000	0.000	0.000	0.000
457	A	477	LEU	0	-0.061	-0.039	10.381	-0.096	-0.096	0.000	0.000	0.000	0.000
458	A	478	CYS	0	-0.062	-0.047	12.194	0.162	0.162	0.000	0.000	0.000	0.000
459	A	479	ALA	0	0.008	0.016	6.859	0.034	0.034	0.000	0.000	0.000	0.000
460	A	480	ARG	1	0.797	0.928	6.753	0.590	0.590	0.000	0.000	0.000	0.000
461	A	481	THR	0	-0.038	-0.030	8.875	0.300	0.300	0.000	0.000	0.000	0.000
462	A	482	ASP	-1	-0.925	-0.955	10.409	0.166	0.166	0.000	0.000	0.000	0.000
463	A	483	ASN	0	-0.090	-0.057	7.688	0.139	0.139	0.000	0.000	0.000	0.000
464	A	484	VAL	0	0.003	0.030	7.363	-0.079	-0.079	0.000	0.000	0.000	0.000
465	A	496	ARG	1	0.958	0.962	16.544	0.292	0.292	0.000	0.000	0.000	0.000
466	A	497	GLY	0	0.046	0.025	17.242	0.018	0.018	0.000	0.000	0.000	0.000
467	A	498	GLN	0	-0.054	-0.022	18.715	-0.023	-0.023	0.000	0.000	0.000	0.000
468	A	499	ILE	0	0.022	0.015	17.873	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	500	LEU	0	-0.006	-0.001	14.228	0.048	0.048	0.000	0.000	0.000	0.000
470	A	501	ASN	0	-0.058	-0.041	17.730	0.007	0.007	0.000	0.000	0.000	0.000
471	A	502	VAL	0	-0.027	-0.008	20.872	0.003	0.003	0.000	0.000	0.000	0.000
472	A	503	ILE	0	-0.025	-0.011	23.691	0.020	0.020	0.000	0.000	0.000	0.000
473	A	504	LYS	1	0.909	0.959	27.180	0.158	0.158	0.000	0.000	0.000	0.000
474	A	505	LEU	0	0.015	0.019	24.558	-0.025	-0.025	0.000	0.000	0.000	0.000
475	A	506	ALA	0	-0.042	-0.023	28.545	0.015	0.015	0.000	0.000	0.000	0.000
476	A	507	ILE	0	-0.031	-0.018	30.483	0.014	0.014	0.000	0.000	0.000	0.000
477	A	508	GLU	-1	-0.856	-0.928	29.004	-0.147	-0.147	0.000	0.000	0.000	0.000
478	A	509	THR	0	-0.042	-0.033	29.287	0.011	0.011	0.000	0.000	0.000	0.000
479	A	510	PRO	0	-0.012	0.016	31.512	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASN)