FMO DATABASE

FMODB ID: VQ721

Calculation Name: 3N0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N0F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AR86

Base Structure: X-ray

Registration Date: 2023-09-24

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	539
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11886396.043867
FMO2-HF: Nuclear repulsion	11669938.837167
FMO2-HF: Total energy	-216457.2067
FMO2-MP2: Total energy	-217096.134554

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:57:SER)

Summations of interaction energy for fragment #1(A:57:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.686	-3.874	0.029	-1.427	-1.413	0.003

Interaction energy analysis for fragmet #1(A:57:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.006

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	59	ASP	-1	-0.910	-0.956	3.397	-5.287	-2.475	0.029	-1.427	-1.413	0.003
4	A	60	TYR	0	-0.061	-0.042	5.791	0.455	0.455	0.000	0.000	0.000	0.000
5	A	61	GLU	-1	-0.917	-0.944	8.002	-0.723	-0.723	0.000	0.000	0.000	0.000
6	A	62	PRO	0	-0.041	-0.012	9.701	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	63	ASN	0	0.028	0.008	12.750	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	64	SER	0	-0.010	-0.009	15.214	0.075	0.075	0.000	0.000	0.000	0.000
9	A	65	TRP	0	-0.003	-0.025	15.678	0.107	0.107	0.000	0.000	0.000	0.000
10	A	66	ASP	-1	-0.772	-0.876	16.096	-0.680	-0.680	0.000	0.000	0.000	0.000
11	A	67	TYR	0	-0.029	-0.052	19.565	0.040	0.040	0.000	0.000	0.000	0.000
12	A	68	ASP	-1	-0.830	-0.921	19.643	-0.313	-0.313	0.000	0.000	0.000	0.000
13	A	69	PHE	0	-0.046	-0.005	20.005	0.026	0.026	0.000	0.000	0.000	0.000
14	A	70	LEU	0	-0.035	-0.013	21.953	0.035	0.035	0.000	0.000	0.000	0.000
15	A	71	LEU	0	-0.048	-0.015	24.490	0.023	0.023	0.000	0.000	0.000	0.000
16	A	72	SER	0	-0.004	0.006	24.373	0.012	0.012	0.000	0.000	0.000	0.000
17	A	73	SER	0	-0.081	-0.055	26.688	0.011	0.011	0.000	0.000	0.000	0.000
18	A	74	ASP	-1	-0.762	-0.868	30.084	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	75	THR	0	-0.036	-0.033	31.142	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	76	ASP	-1	-0.941	-0.949	33.458	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	77	GLU	-1	-0.912	-0.958	34.562	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	78	SER	0	-0.105	-0.065	35.003	0.000	0.000	0.000	0.000	0.000	0.000
23	A	79	ILE	0	-0.097	-0.060	30.214	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	80	GLU	-1	-0.862	-0.933	28.621	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	81	VAL	0	-0.001	0.001	30.216	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	82	TYR	0	-0.029	-0.030	30.942	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	83	LYS	1	0.918	0.978	24.525	0.213	0.213	0.000	0.000	0.000	0.000
28	A	84	ASP	-1	-0.894	-0.938	26.628	-0.216	-0.216	0.000	0.000	0.000	0.000
29	A	85	LYS	1	0.785	0.897	27.518	0.159	0.159	0.000	0.000	0.000	0.000
30	A	86	ALA	0	0.035	0.017	26.518	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.917	0.950	21.415	0.275	0.275	0.000	0.000	0.000	0.000
32	A	88	LYS	1	0.921	0.970	23.753	0.160	0.160	0.000	0.000	0.000	0.000
33	A	89	LEU	0	-0.037	-0.017	25.628	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	90	GLU	-1	-0.828	-0.927	19.884	-0.509	-0.509	0.000	0.000	0.000	0.000
35	A	91	ALA	0	-0.033	-0.017	20.975	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	92	GLU	-1	-0.970	-0.995	21.758	-0.229	-0.229	0.000	0.000	0.000	0.000
37	A	93	VAL	0	0.042	0.023	22.325	0.004	0.004	0.000	0.000	0.000	0.000
38	A	94	ARG	1	1.021	1.010	14.388	0.609	0.609	0.000	0.000	0.000	0.000
39	A	95	ARG	1	0.824	0.939	19.255	0.214	0.214	0.000	0.000	0.000	0.000
40	A	96	GLU	-1	-0.896	-0.953	21.134	-0.239	-0.239	0.000	0.000	0.000	0.000
41	A	97	ILE	0	-0.014	0.002	18.710	0.010	0.010	0.000	0.000	0.000	0.000
42	A	98	ASN	0	-0.152	-0.119	15.766	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	99	ASN	0	0.017	0.019	18.789	0.016	0.016	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.922	-0.965	17.541	-0.342	-0.342	0.000	0.000	0.000	0.000
45	A	101	LYS	1	0.842	0.925	20.987	0.183	0.183	0.000	0.000	0.000	0.000
46	A	102	ALA	0	0.008	0.010	24.421	0.016	0.016	0.000	0.000	0.000	0.000
47	A	103	GLU	-1	-0.921	-0.948	26.050	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	104	PHE	0	0.065	0.014	22.143	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	105	LEU	0	-0.008	0.004	26.825	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	106	THR	0	0.077	0.025	28.803	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	107	LEU	0	-0.009	0.005	21.386	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	108	LEU	0	-0.016	-0.013	23.960	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	109	GLU	-1	-0.833	-0.926	26.115	-0.174	-0.174	0.000	0.000	0.000	0.000
54	A	110	LEU	0	-0.052	-0.010	24.487	0.000	0.000	0.000	0.000	0.000	0.000
55	A	111	ILE	0	0.009	-0.007	20.984	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	112	ASP	-1	-0.856	-0.907	24.389	-0.235	-0.235	0.000	0.000	0.000	0.000
57	A	113	ASN	0	0.000	0.009	27.372	0.010	0.010	0.000	0.000	0.000	0.000
58	A	114	VAL	0	0.002	0.008	22.666	0.001	0.001	0.000	0.000	0.000	0.000
59	A	115	GLN	0	-0.030	-0.026	22.257	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	116	ARG	1	0.832	0.924	25.646	0.191	0.191	0.000	0.000	0.000	0.000
61	A	117	LEU	0	-0.016	-0.015	28.644	0.010	0.010	0.000	0.000	0.000	0.000
62	A	118	GLY	0	-0.001	-0.013	27.293	0.004	0.004	0.000	0.000	0.000	0.000
63	A	119	LEU	0	-0.004	-0.009	23.785	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	120	GLY	0	-0.001	-0.008	21.665	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	121	TYR	0	-0.071	-0.054	19.660	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	122	ARG	1	0.820	0.932	18.413	0.396	0.396	0.000	0.000	0.000	0.000
67	A	123	PHE	0	-0.009	0.000	17.198	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	124	GLU	-1	-0.906	-0.955	14.757	-0.807	-0.807	0.000	0.000	0.000	0.000
69	A	125	SER	0	0.005	-0.004	10.923	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	126	ASP	-1	-0.862	-0.942	13.028	-0.821	-0.821	0.000	0.000	0.000	0.000
71	A	127	ILE	0	0.014	-0.004	15.147	0.059	0.059	0.000	0.000	0.000	0.000
72	A	128	ARG	1	0.952	0.985	11.025	0.872	0.872	0.000	0.000	0.000	0.000
73	A	129	ARG	1	0.940	0.983	11.491	1.060	1.060	0.000	0.000	0.000	0.000
74	A	130	ALA	0	-0.019	-0.010	14.163	0.072	0.072	0.000	0.000	0.000	0.000
75	A	131	LEU	0	-0.023	-0.021	17.867	0.055	0.055	0.000	0.000	0.000	0.000
76	A	132	ASP	-1	-0.911	-0.955	14.037	-0.426	-0.426	0.000	0.000	0.000	0.000
77	A	133	ARG	1	0.923	0.983	16.490	0.451	0.451	0.000	0.000	0.000	0.000
78	A	134	PHE	0	-0.026	-0.012	18.098	0.050	0.050	0.000	0.000	0.000	0.000
79	A	135	VAL	0	0.005	0.006	19.669	0.034	0.034	0.000	0.000	0.000	0.000
80	A	136	SER	0	0.013	0.016	17.566	0.038	0.038	0.000	0.000	0.000	0.000
81	A	137	SER	0	-0.076	-0.041	20.013	0.037	0.037	0.000	0.000	0.000	0.000
82	A	138	GLY	0	0.031	0.008	22.465	0.018	0.018	0.000	0.000	0.000	0.000
83	A	139	GLY	0	-0.020	-0.010	24.461	0.010	0.010	0.000	0.000	0.000	0.000
84	A	140	PHE	0	0.007	-0.007	25.029	0.005	0.005	0.000	0.000	0.000	0.000
85	A	141	ASP	-1	-0.912	-0.958	26.889	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	142	GLY	0	0.001	0.002	28.991	0.009	0.009	0.000	0.000	0.000	0.000
87	A	143	VAL	0	0.019	-0.004	28.839	0.006	0.006	0.000	0.000	0.000	0.000
88	A	144	THR	0	-0.047	-0.015	30.114	0.007	0.007	0.000	0.000	0.000	0.000
89	A	145	LYS	1	0.902	0.955	32.804	0.082	0.082	0.000	0.000	0.000	0.000
90	A	146	THR	0	-0.075	-0.012	33.736	0.002	0.002	0.000	0.000	0.000	0.000
91	A	147	SER	0	0.025	0.007	34.874	0.003	0.003	0.000	0.000	0.000	0.000
92	A	148	LEU	0	0.077	0.050	34.864	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	149	HIS	0	0.011	0.008	33.448	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	150	ALA	0	-0.004	0.014	31.203	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	151	THR	0	0.024	0.017	30.209	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	152	ALA	0	0.020	0.015	30.233	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	153	LEU	0	-0.016	0.008	28.370	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	154	SER	0	-0.014	-0.037	26.311	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	155	PHE	0	0.021	0.007	25.585	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	156	ARG	1	0.880	0.919	26.391	0.211	0.211	0.000	0.000	0.000	0.000
101	A	157	LEU	0	-0.028	-0.019	23.293	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	158	LEU	0	0.033	0.003	20.851	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	159	ARG	1	0.789	0.865	21.593	0.149	0.149	0.000	0.000	0.000	0.000
104	A	160	GLN	0	-0.028	-0.005	22.443	0.002	0.002	0.000	0.000	0.000	0.000
105	A	161	HIS	1	0.774	0.875	17.573	0.455	0.455	0.000	0.000	0.000	0.000
106	A	162	GLY	0	-0.024	-0.010	17.777	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	163	PHE	0	-0.025	0.003	15.988	0.016	0.016	0.000	0.000	0.000	0.000
108	A	164	GLU	-1	-0.948	-0.968	20.159	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	165	VAL	0	-0.018	-0.001	22.846	0.009	0.009	0.000	0.000	0.000	0.000
110	A	166	SER	0	0.047	0.016	26.124	0.005	0.005	0.000	0.000	0.000	0.000
111	A	167	GLN	0	0.094	0.053	29.702	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	168	GLU	-1	-0.882	-0.962	32.825	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	169	ALA	0	-0.049	0.002	30.774	0.005	0.005	0.000	0.000	0.000	0.000
114	A	170	PHE	0	0.022	-0.011	32.044	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	171	SER	0	-0.043	-0.030	36.083	0.006	0.006	0.000	0.000	0.000	0.000
116	A	172	GLY	0	-0.015	0.000	37.554	0.005	0.005	0.000	0.000	0.000	0.000
117	A	173	PHE	0	-0.042	-0.015	35.571	0.001	0.001	0.000	0.000	0.000	0.000
118	A	174	LYS	1	0.848	0.929	40.849	0.073	0.073	0.000	0.000	0.000	0.000
119	A	175	ASP	-1	-0.793	-0.892	43.661	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	176	GLN	0	-0.033	-0.036	46.754	0.000	0.000	0.000	0.000	0.000	0.000
121	A	177	ASN	0	-0.059	-0.024	49.076	0.002	0.002	0.000	0.000	0.000	0.000
122	A	178	GLY	0	-0.019	-0.004	45.411	0.000	0.000	0.000	0.000	0.000	0.000
123	A	179	ASN	0	-0.079	-0.045	45.412	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	180	PHE	0	0.015	0.012	39.332	0.000	0.000	0.000	0.000	0.000	0.000
125	A	181	LEU	0	0.022	0.017	44.432	0.002	0.002	0.000	0.000	0.000	0.000
126	A	182	GLU	-1	-0.823	-0.929	46.121	-0.071	-0.071	0.000	0.000	0.000	0.000
127	A	183	ASN	0	-0.021	-0.017	46.381	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	184	LEU	0	0.001	-0.004	41.587	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	185	LYS	1	0.855	0.941	44.139	0.070	0.070	0.000	0.000	0.000	0.000
130	A	186	GLU	-1	-0.968	-0.975	46.246	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	187	ASP	-1	-0.905	-0.952	40.229	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	188	THR	0	0.004	-0.013	41.923	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	189	LYS	1	0.977	0.991	34.903	0.143	0.143	0.000	0.000	0.000	0.000
134	A	190	ALA	0	0.042	0.017	37.281	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	191	ILE	0	-0.011	0.012	37.802	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	192	LEU	0	0.004	-0.005	37.591	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	193	SER	0	-0.051	-0.040	33.824	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	194	LEU	0	0.008	-0.003	34.193	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	195	TYR	0	-0.027	-0.008	35.705	0.000	0.000	0.000	0.000	0.000	0.000
140	A	196	GLU	-1	-0.808	-0.896	32.717	-0.170	-0.170	0.000	0.000	0.000	0.000
141	A	197	ALA	0	-0.042	-0.022	31.270	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	198	SER	0	-0.036	-0.026	32.042	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	199	PHE	0	-0.013	-0.018	33.436	0.003	0.003	0.000	0.000	0.000	0.000
144	A	200	LEU	0	-0.075	-0.020	26.653	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	201	ALA	0	0.021	0.013	29.848	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	202	LEU	0	-0.008	-0.008	27.872	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	203	GLU	-1	-0.906	-0.974	32.109	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	204	GLY	0	-0.035	-0.011	34.444	0.001	0.001	0.000	0.000	0.000	0.000
149	A	205	GLU	-1	-0.785	-0.883	31.236	-0.131	-0.131	0.000	0.000	0.000	0.000
150	A	206	ASN	0	0.045	0.016	35.800	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	207	ILE	0	0.001	0.016	36.611	0.000	0.000	0.000	0.000	0.000	0.000
152	A	208	LEU	0	-0.010	0.001	32.227	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	209	ASP	-1	-0.867	-0.924	36.795	-0.104	-0.104	0.000	0.000	0.000	0.000
154	A	210	GLU	-1	-0.821	-0.924	39.562	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	211	ALA	0	-0.009	-0.011	38.069	0.001	0.001	0.000	0.000	0.000	0.000
156	A	212	ARG	1	0.859	0.933	36.716	0.118	0.118	0.000	0.000	0.000	0.000
157	A	213	VAL	0	-0.011	-0.001	40.316	0.001	0.001	0.000	0.000	0.000	0.000
158	A	214	PHE	0	0.001	-0.010	42.461	0.001	0.001	0.000	0.000	0.000	0.000
159	A	215	ALA	0	-0.012	0.001	40.633	0.001	0.001	0.000	0.000	0.000	0.000
160	A	216	ILE	0	-0.005	-0.012	42.196	0.001	0.001	0.000	0.000	0.000	0.000
161	A	217	SER	0	-0.035	-0.015	44.576	0.003	0.003	0.000	0.000	0.000	0.000
162	A	218	HIS	0	0.046	0.012	44.478	0.004	0.004	0.000	0.000	0.000	0.000
163	A	219	LEU	0	-0.014	-0.016	41.176	0.000	0.000	0.000	0.000	0.000	0.000
164	A	220	LYS	1	0.957	0.987	45.797	0.091	0.091	0.000	0.000	0.000	0.000
165	A	221	GLU	-1	-0.960	-0.949	48.675	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	222	LEU	0	0.002	-0.029	45.700	0.002	0.002	0.000	0.000	0.000	0.000
167	A	223	SER	0	-0.021	-0.036	49.981	0.002	0.002	0.000	0.000	0.000	0.000
168	A	224	GLU	-1	-0.882	-0.941	49.557	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	225	GLU	-1	-0.971	-0.979	50.612	-0.064	-0.064	0.000	0.000	0.000	0.000
170	A	226	LYS	1	0.825	0.949	51.013	0.076	0.076	0.000	0.000	0.000	0.000
171	A	227	ILE	0	-0.030	0.001	45.574	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	228	GLY	0	0.031	0.020	47.013	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	229	LYS	1	0.934	0.947	47.139	0.090	0.090	0.000	0.000	0.000	0.000
174	A	230	GLU	-1	-0.871	-0.928	40.913	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	231	LEU	0	0.025	-0.003	41.005	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	232	ALA	0	0.007	0.003	43.260	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	233	GLU	-1	-0.909	-0.963	43.286	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	234	GLN	0	-0.009	0.011	36.946	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	235	VAL	0	0.028	0.007	40.274	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	236	ASN	0	0.005	-0.007	42.448	0.001	0.001	0.000	0.000	0.000	0.000
181	A	237	HIS	1	0.874	0.961	36.080	0.154	0.154	0.000	0.000	0.000	0.000
182	A	238	ALA	0	0.070	0.028	38.139	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	239	LEU	0	-0.077	-0.040	39.141	0.000	0.000	0.000	0.000	0.000	0.000
184	A	240	GLU	-1	-0.921	-0.942	41.076	-0.130	-0.130	0.000	0.000	0.000	0.000
185	A	241	LEU	0	0.007	-0.024	36.751	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	242	PRO	0	-0.030	0.026	34.972	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	243	LEU	0	0.016	-0.024	30.786	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	244	HIS	0	-0.080	-0.042	27.354	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	245	ARG	1	0.862	0.925	30.840	0.133	0.133	0.000	0.000	0.000	0.000
190	A	246	ARG	1	0.828	0.935	33.348	0.163	0.163	0.000	0.000	0.000	0.000
191	A	247	THR	0	0.059	0.024	31.287	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	248	GLN	0	0.063	0.046	25.838	0.026	0.026	0.000	0.000	0.000	0.000
193	A	249	ARG	1	0.881	0.942	28.270	0.274	0.274	0.000	0.000	0.000	0.000
194	A	250	LEU	0	0.032	0.005	31.528	0.008	0.008	0.000	0.000	0.000	0.000
195	A	251	GLU	-1	-0.835	-0.930	31.585	-0.188	-0.188	0.000	0.000	0.000	0.000
196	A	252	ALA	0	0.042	0.041	30.309	0.005	0.005	0.000	0.000	0.000	0.000
197	A	253	VAL	0	-0.007	0.004	32.260	0.007	0.007	0.000	0.000	0.000	0.000
198	A	254	TRP	0	-0.013	-0.013	35.630	0.007	0.007	0.000	0.000	0.000	0.000
199	A	255	SER	0	0.003	-0.010	33.087	0.011	0.011	0.000	0.000	0.000	0.000
200	A	256	ILE	0	-0.017	0.000	31.695	0.005	0.005	0.000	0.000	0.000	0.000
201	A	257	GLU	-1	-0.919	-0.979	35.157	-0.126	-0.126	0.000	0.000	0.000	0.000
202	A	258	ALA	0	-0.023	-0.003	37.362	0.008	0.008	0.000	0.000	0.000	0.000
203	A	259	TYR	0	-0.021	-0.026	32.555	0.003	0.003	0.000	0.000	0.000	0.000
204	A	260	ARG	1	0.800	0.909	36.668	0.147	0.147	0.000	0.000	0.000	0.000
205	A	261	LYS	1	0.919	0.973	38.521	0.128	0.128	0.000	0.000	0.000	0.000
206	A	262	LYS	1	0.906	0.978	35.942	0.157	0.157	0.000	0.000	0.000	0.000
207	A	263	GLU	-1	-0.933	-0.974	39.891	-0.107	-0.107	0.000	0.000	0.000	0.000
208	A	264	ASP	-1	-0.955	-0.977	38.158	-0.131	-0.131	0.000	0.000	0.000	0.000
209	A	265	ALA	0	-0.009	0.014	35.436	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	266	ASN	0	-0.010	0.008	29.303	0.005	0.005	0.000	0.000	0.000	0.000
211	A	267	GLN	0	0.042	-0.015	32.652	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	268	VAL	0	0.005	0.024	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	269	LEU	0	-0.016	-0.022	26.694	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	270	LEU	0	-0.009	-0.003	29.325	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	271	GLU	-1	-0.816	-0.928	31.979	-0.179	-0.179	0.000	0.000	0.000	0.000
216	A	272	LEU	0	0.015	-0.001	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	273	ALA	0	0.018	0.015	28.866	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	274	ILE	0	-0.009	0.003	29.792	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	275	LEU	0	-0.052	-0.018	28.974	0.002	0.002	0.000	0.000	0.000	0.000
220	A	276	ASP	-1	-0.776	-0.892	25.388	-0.352	-0.352	0.000	0.000	0.000	0.000
221	A	277	TYR	0	-0.027	-0.031	28.571	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	278	ASN	0	0.038	0.010	30.952	0.005	0.005	0.000	0.000	0.000	0.000
223	A	279	MET	0	-0.020	0.020	24.886	0.006	0.006	0.000	0.000	0.000	0.000
224	A	280	ILE	0	-0.010	0.005	25.503	0.004	0.004	0.000	0.000	0.000	0.000
225	A	281	GLN	0	0.008	0.005	29.299	0.007	0.007	0.000	0.000	0.000	0.000
226	A	282	SER	0	-0.064	-0.045	31.022	0.011	0.011	0.000	0.000	0.000	0.000
227	A	283	VAL	0	-0.015	-0.002	27.500	0.011	0.011	0.000	0.000	0.000	0.000
228	A	284	TYR	0	0.017	-0.016	28.547	0.014	0.014	0.000	0.000	0.000	0.000
229	A	285	GLN	0	-0.036	-0.005	32.922	0.013	0.013	0.000	0.000	0.000	0.000
230	A	286	ARG	1	0.886	0.941	28.953	0.231	0.231	0.000	0.000	0.000	0.000
231	A	287	ASP	-1	-0.710	-0.845	30.492	-0.227	-0.227	0.000	0.000	0.000	0.000
232	A	288	LEU	0	0.008	0.002	33.495	0.011	0.011	0.000	0.000	0.000	0.000
233	A	289	ARG	1	0.925	0.980	36.219	0.162	0.162	0.000	0.000	0.000	0.000
234	A	290	GLU	-1	-0.976	-0.995	32.781	-0.167	-0.167	0.000	0.000	0.000	0.000
235	A	291	THR	0	0.027	0.009	35.282	0.010	0.010	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.008	-0.016	37.936	0.010	0.010	0.000	0.000	0.000	0.000
237	A	293	ARG	1	0.845	0.923	38.246	0.132	0.132	0.000	0.000	0.000	0.000
238	A	294	TRP	0	0.001	0.008	39.114	0.004	0.004	0.000	0.000	0.000	0.000
239	A	295	TRP	0	0.073	0.041	41.154	0.005	0.005	0.000	0.000	0.000	0.000
240	A	296	ARG	1	0.946	0.953	43.237	0.106	0.106	0.000	0.000	0.000	0.000
241	A	297	ARG	1	0.853	0.939	42.230	0.102	0.102	0.000	0.000	0.000	0.000
242	A	298	VAL	0	0.031	0.018	43.206	0.005	0.005	0.000	0.000	0.000	0.000
243	A	299	GLY	0	-0.018	0.003	46.226	0.004	0.004	0.000	0.000	0.000	0.000
244	A	300	LEU	0	0.041	0.009	46.890	0.004	0.004	0.000	0.000	0.000	0.000
245	A	301	ALA	0	0.046	0.019	48.172	0.003	0.003	0.000	0.000	0.000	0.000
246	A	302	THR	0	-0.096	-0.040	50.080	0.003	0.003	0.000	0.000	0.000	0.000
247	A	303	LYS	1	0.908	0.937	52.748	0.067	0.067	0.000	0.000	0.000	0.000
248	A	304	LEU	0	-0.004	0.031	51.133	0.003	0.003	0.000	0.000	0.000	0.000
249	A	305	HIS	0	-0.039	-0.033	54.404	0.000	0.000	0.000	0.000	0.000	0.000
250	A	306	PHE	0	0.047	0.026	53.002	0.000	0.000	0.000	0.000	0.000	0.000
251	A	307	ALA	0	-0.005	0.022	50.739	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	308	ARG	1	0.881	0.937	47.535	0.089	0.089	0.000	0.000	0.000	0.000
253	A	309	ASP	-1	-0.902	-0.967	46.165	-0.103	-0.103	0.000	0.000	0.000	0.000
254	A	310	ARG	1	0.974	0.987	44.217	0.096	0.096	0.000	0.000	0.000	0.000
255	A	311	LEU	0	0.027	0.081	40.045	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	312	ILE	0	0.014	-0.006	40.377	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	313	GLU	-1	-0.850	-0.944	40.206	-0.119	-0.119	0.000	0.000	0.000	0.000
258	A	314	SER	0	-0.034	-0.059	39.014	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	315	PHE	0	-0.018	-0.018	32.963	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	316	TYR	0	0.010	-0.003	35.334	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	317	TRP	0	-0.028	-0.039	35.622	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	318	ALA	0	0.007	0.009	32.476	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	319	VAL	0	-0.045	-0.022	31.193	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	320	GLY	0	-0.026	-0.008	30.540	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	321	VAL	0	-0.045	-0.025	28.821	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	322	ALA	0	0.008	-0.002	26.001	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	323	PHE	0	0.056	0.033	23.791	0.009	0.009	0.000	0.000	0.000	0.000
268	A	324	GLU	-1	-0.854	-0.903	21.276	-0.401	-0.401	0.000	0.000	0.000	0.000
269	A	325	PRO	0	0.036	0.025	22.981	0.019	0.019	0.000	0.000	0.000	0.000
270	A	326	GLN	0	0.071	0.025	18.803	0.058	0.058	0.000	0.000	0.000	0.000
271	A	327	TYR	0	-0.021	-0.005	19.442	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	328	SER	0	0.021	-0.025	24.719	0.015	0.015	0.000	0.000	0.000	0.000
273	A	329	ASP	-1	-0.876	-0.916	25.969	-0.240	-0.240	0.000	0.000	0.000	0.000
274	A	330	CYS	0	-0.030	-0.006	26.232	0.028	0.028	0.000	0.000	0.000	0.000
275	A	331	ARG	1	0.763	0.873	26.669	0.298	0.298	0.000	0.000	0.000	0.000
276	A	332	ASN	0	0.032	-0.013	30.549	0.024	0.024	0.000	0.000	0.000	0.000
277	A	333	SER	0	-0.038	-0.015	30.820	0.020	0.020	0.000	0.000	0.000	0.000
278	A	334	VAL	0	0.041	0.008	31.118	0.013	0.013	0.000	0.000	0.000	0.000
279	A	335	ALA	0	-0.015	0.004	33.678	0.011	0.011	0.000	0.000	0.000	0.000
280	A	336	LYS	1	0.917	0.961	35.306	0.157	0.157	0.000	0.000	0.000	0.000
281	A	337	MET	0	-0.007	0.009	35.777	0.009	0.009	0.000	0.000	0.000	0.000
282	A	338	PHE	0	0.045	0.022	37.746	0.008	0.008	0.000	0.000	0.000	0.000
283	A	339	SER	0	-0.015	-0.019	39.577	0.008	0.008	0.000	0.000	0.000	0.000
284	A	340	PHE	0	-0.031	-0.026	40.729	0.006	0.006	0.000	0.000	0.000	0.000
285	A	341	VAL	0	-0.012	-0.001	40.274	0.005	0.005	0.000	0.000	0.000	0.000
286	A	342	THR	0	-0.039	-0.016	43.303	0.004	0.004	0.000	0.000	0.000	0.000
287	A	343	ILE	0	-0.008	0.000	45.685	0.004	0.004	0.000	0.000	0.000	0.000
288	A	344	ILE	0	-0.015	-0.025	44.732	0.004	0.004	0.000	0.000	0.000	0.000
289	A	345	ASP	-1	-0.899	-0.942	46.538	-0.083	-0.083	0.000	0.000	0.000	0.000
290	A	346	ASP	-1	-0.817	-0.903	48.406	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	347	ILE	0	-0.083	-0.047	50.378	0.004	0.004	0.000	0.000	0.000	0.000
292	A	348	TYR	0	-0.037	-0.056	49.307	0.003	0.003	0.000	0.000	0.000	0.000
293	A	349	ASP	-1	-0.913	-0.939	51.826	-0.068	-0.068	0.000	0.000	0.000	0.000
294	A	350	VAL	0	-0.070	-0.040	53.702	0.003	0.003	0.000	0.000	0.000	0.000
295	A	351	TYR	0	-0.104	-0.042	55.780	0.003	0.003	0.000	0.000	0.000	0.000
296	A	352	GLY	0	0.007	0.008	56.094	0.002	0.002	0.000	0.000	0.000	0.000
297	A	353	THR	0	-0.033	-0.012	57.368	0.001	0.001	0.000	0.000	0.000	0.000
298	A	354	LEU	0	0.028	-0.012	57.093	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	355	ASP	-1	-0.895	-0.940	57.822	-0.043	-0.043	0.000	0.000	0.000	0.000
300	A	356	GLU	-1	-0.856	-0.944	57.305	-0.052	-0.052	0.000	0.000	0.000	0.000
301	A	357	LEU	0	-0.020	-0.003	52.998	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	358	GLU	-1	-0.903	-0.934	53.178	-0.053	-0.053	0.000	0.000	0.000	0.000
303	A	359	LEU	0	0.004	-0.001	53.781	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	360	PHE	0	-0.006	-0.015	47.577	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	361	THR	0	0.022	0.002	48.644	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	362	ASP	-1	-0.822	-0.890	48.834	-0.052	-0.052	0.000	0.000	0.000	0.000
307	A	363	ALA	0	0.002	-0.002	49.575	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	364	VAL	0	-0.065	-0.041	43.874	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	365	GLU	-1	-0.927	-0.950	44.660	-0.064	-0.064	0.000	0.000	0.000	0.000
310	A	366	ARG	1	0.782	0.886	45.441	0.050	0.050	0.000	0.000	0.000	0.000
311	A	367	TRP	0	-0.053	-0.016	40.672	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	368	ASP	-1	-0.860	-0.939	45.255	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	369	VAL	0	0.015	0.002	46.836	0.000	0.000	0.000	0.000	0.000	0.000
314	A	370	ASN	0	-0.132	-0.070	48.675	0.001	0.001	0.000	0.000	0.000	0.000
315	A	371	ALA	0	0.053	0.026	51.577	0.003	0.003	0.000	0.000	0.000	0.000
316	A	372	ILE	0	0.037	0.025	50.422	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	373	ASN	0	-0.150	-0.085	53.253	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	374	ASP	-1	-0.847	-0.914	55.852	-0.043	-0.043	0.000	0.000	0.000	0.000
319	A	375	LEU	0	-0.042	-0.017	51.630	0.000	0.000	0.000	0.000	0.000	0.000
320	A	376	PRO	0	0.022	0.018	56.301	0.001	0.001	0.000	0.000	0.000	0.000
321	A	377	ASP	-1	-0.901	-0.965	56.545	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	378	TYR	0	-0.021	-0.029	54.409	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	379	MET	0	0.022	0.033	52.775	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	380	LYS	1	0.914	0.983	51.741	0.047	0.047	0.000	0.000	0.000	0.000
325	A	381	LEU	0	-0.026	-0.019	50.942	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	382	CYS	0	-0.054	-0.020	48.715	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	383	PHE	0	0.067	0.022	46.741	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	384	LEU	0	-0.001	0.005	46.431	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	385	ALA	0	-0.010	0.002	45.471	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	386	LEU	0	0.021	0.017	41.497	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	387	TYR	0	-0.040	-0.011	41.644	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	388	ASN	0	0.009	-0.010	41.344	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	389	THR	0	0.010	0.001	38.148	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	390	ILE	0	-0.011	-0.012	36.695	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	391	ASN	0	0.022	0.005	36.324	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	392	GLU	-1	-0.969	-0.978	36.120	-0.108	-0.108	0.000	0.000	0.000	0.000
337	A	393	ILE	0	0.019	0.013	31.525	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	394	ALA	0	-0.035	-0.013	31.707	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	395	TYR	0	-0.013	-0.007	31.803	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	396	ASP	-1	-0.883	-0.944	29.315	-0.162	-0.162	0.000	0.000	0.000	0.000
341	A	397	ASN	0	0.007	-0.001	27.078	-0.028	-0.028	0.000	0.000	0.000	0.000
342	A	398	LEU	0	-0.054	-0.013	27.273	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	399	LYS	1	0.868	0.928	27.625	0.167	0.167	0.000	0.000	0.000	0.000
344	A	400	ASP	-1	-0.925	-0.958	23.754	-0.219	-0.219	0.000	0.000	0.000	0.000
345	A	401	LYS	1	0.776	0.873	22.641	0.245	0.245	0.000	0.000	0.000	0.000
346	A	402	GLY	0	-0.016	0.018	24.081	0.007	0.007	0.000	0.000	0.000	0.000
347	A	403	GLU	-1	-0.950	-0.979	25.621	-0.117	-0.117	0.000	0.000	0.000	0.000
348	A	404	ASN	0	-0.007	-0.001	28.315	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	405	ILE	0	0.034	0.001	28.607	0.005	0.005	0.000	0.000	0.000	0.000
350	A	406	LEU	0	0.046	0.029	31.826	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	407	PRO	0	-0.022	-0.016	34.462	0.001	0.001	0.000	0.000	0.000	0.000
352	A	408	TYR	0	-0.007	0.002	31.114	0.002	0.002	0.000	0.000	0.000	0.000
353	A	409	LEU	0	-0.013	-0.001	32.050	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	410	THR	0	0.003	-0.006	35.611	0.003	0.003	0.000	0.000	0.000	0.000
355	A	411	LYS	1	0.860	0.934	37.658	0.082	0.082	0.000	0.000	0.000	0.000
356	A	412	ALA	0	0.011	0.019	35.981	0.002	0.002	0.000	0.000	0.000	0.000
357	A	413	TRP	0	0.062	-0.003	38.117	0.004	0.004	0.000	0.000	0.000	0.000
358	A	414	ALA	0	0.040	0.021	40.953	0.003	0.003	0.000	0.000	0.000	0.000
359	A	415	ASP	-1	-0.813	-0.894	40.338	-0.082	-0.082	0.000	0.000	0.000	0.000
360	A	416	LEU	0	-0.041	0.001	41.021	0.002	0.002	0.000	0.000	0.000	0.000
361	A	417	CYS	0	-0.010	-0.006	43.152	0.002	0.002	0.000	0.000	0.000	0.000
362	A	418	ASN	0	-0.024	-0.024	45.874	0.006	0.006	0.000	0.000	0.000	0.000
363	A	419	ALA	0	-0.044	-0.003	44.859	0.003	0.003	0.000	0.000	0.000	0.000
364	A	420	PHE	0	0.062	0.013	44.982	0.001	0.001	0.000	0.000	0.000	0.000
365	A	421	LEU	0	-0.023	-0.005	48.873	0.003	0.003	0.000	0.000	0.000	0.000
366	A	422	GLN	0	-0.071	-0.026	50.050	0.004	0.004	0.000	0.000	0.000	0.000
367	A	423	GLU	-1	-0.852	-0.941	48.950	-0.076	-0.076	0.000	0.000	0.000	0.000
368	A	424	ALA	0	0.064	0.044	52.554	0.002	0.002	0.000	0.000	0.000	0.000
369	A	425	LYS	1	0.891	0.941	54.484	0.055	0.055	0.000	0.000	0.000	0.000
370	A	426	TRP	0	-0.033	-0.027	50.559	0.002	0.002	0.000	0.000	0.000	0.000
371	A	427	LEU	0	0.060	0.041	56.523	0.002	0.002	0.000	0.000	0.000	0.000
372	A	428	TYR	0	-0.027	-0.007	58.281	0.002	0.002	0.000	0.000	0.000	0.000
373	A	429	ASN	0	-0.086	-0.053	59.453	0.003	0.003	0.000	0.000	0.000	0.000
374	A	430	LYS	1	0.919	0.960	61.337	0.045	0.045	0.000	0.000	0.000	0.000
375	A	431	SER	0	-0.041	-0.011	58.059	0.001	0.001	0.000	0.000	0.000	0.000
376	A	432	THR	0	-0.012	-0.008	58.236	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	433	PRO	0	0.023	0.021	53.563	0.002	0.002	0.000	0.000	0.000	0.000
378	A	434	THR	0	-0.014	-0.012	52.907	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	435	PHE	0	0.055	0.003	46.462	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	436	ASP	-1	-0.903	-0.953	48.065	-0.067	-0.067	0.000	0.000	0.000	0.000
381	A	437	ASP	-1	-0.916	-0.952	47.870	-0.058	-0.058	0.000	0.000	0.000	0.000
382	A	438	TYR	0	-0.016	-0.018	49.097	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	439	PHE	0	0.034	0.003	41.939	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	440	GLY	0	-0.030	-0.013	44.391	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	441	ASN	0	-0.058	-0.030	44.119	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	442	ALA	0	0.074	0.038	45.148	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	443	TRP	0	0.001	0.005	37.928	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	444	LYS	1	0.913	0.964	40.190	0.080	0.080	0.000	0.000	0.000	0.000
389	A	445	SER	0	0.031	0.006	41.541	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	446	SER	0	-0.006	0.018	40.506	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	447	SER	0	-0.007	0.000	39.750	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	448	GLY	0	0.036	0.017	36.657	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	449	PRO	0	0.004	-0.006	34.525	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	450	LEU	0	0.012	0.020	34.084	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	451	GLN	0	0.006	-0.016	34.097	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	452	LEU	0	0.000	0.011	29.631	-0.014	-0.014	0.000	0.000	0.000	0.000
397	A	453	ILE	0	-0.019	-0.003	29.551	-0.015	-0.015	0.000	0.000	0.000	0.000
398	A	454	PHE	0	-0.001	-0.016	29.930	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	455	ALA	0	0.016	0.007	27.966	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	456	TYR	0	-0.012	-0.053	23.034	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	457	PHE	0	-0.010	-0.011	24.507	-0.023	-0.023	0.000	0.000	0.000	0.000
402	A	458	ALA	0	-0.015	0.002	25.350	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	459	VAL	0	-0.036	-0.006	21.300	-0.020	-0.020	0.000	0.000	0.000	0.000
404	A	460	VAL	0	-0.056	-0.020	19.725	-0.054	-0.054	0.000	0.000	0.000	0.000
405	A	461	GLN	0	0.034	0.015	14.427	0.087	0.087	0.000	0.000	0.000	0.000
406	A	462	ASN	0	-0.070	-0.047	15.838	-0.022	-0.022	0.000	0.000	0.000	0.000
407	A	463	ILE	0	0.045	0.031	19.249	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	464	LYS	1	0.973	0.988	17.154	0.274	0.274	0.000	0.000	0.000	0.000
409	A	465	LYS	1	0.976	0.975	23.331	0.074	0.074	0.000	0.000	0.000	0.000
410	A	466	GLU	-1	-0.856	-0.935	25.171	-0.095	-0.095	0.000	0.000	0.000	0.000
411	A	467	GLU	-1	-0.830	-0.892	21.701	-0.259	-0.259	0.000	0.000	0.000	0.000
412	A	468	ILE	0	0.011	0.009	26.050	0.004	0.004	0.000	0.000	0.000	0.000
413	A	469	GLU	-1	-0.910	-0.958	28.553	-0.074	-0.074	0.000	0.000	0.000	0.000
414	A	470	ASN	0	-0.082	-0.052	28.385	0.012	0.012	0.000	0.000	0.000	0.000
415	A	471	LEU	0	-0.027	-0.004	27.277	0.004	0.004	0.000	0.000	0.000	0.000
416	A	472	GLN	0	0.018	0.007	31.222	0.005	0.005	0.000	0.000	0.000	0.000
417	A	473	LYS	1	0.893	0.954	33.726	0.083	0.083	0.000	0.000	0.000	0.000
418	A	474	TYR	0	-0.093	-0.070	34.551	0.003	0.003	0.000	0.000	0.000	0.000
419	A	475	HIS	0	0.087	0.072	28.454	0.000	0.000	0.000	0.000	0.000	0.000
420	A	476	ASP	-1	-0.878	-0.957	31.255	-0.120	-0.120	0.000	0.000	0.000	0.000
421	A	477	ILE	0	-0.073	-0.049	25.400	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	478	ILE	0	0.015	-0.011	29.621	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	479	SER	0	-0.017	0.000	31.989	0.003	0.003	0.000	0.000	0.000	0.000
424	A	480	ARG	1	0.983	0.993	31.689	0.130	0.130	0.000	0.000	0.000	0.000
425	A	481	PRO	0	0.030	0.014	31.443	0.005	0.005	0.000	0.000	0.000	0.000
426	A	482	SER	0	0.000	-0.003	34.109	0.003	0.003	0.000	0.000	0.000	0.000
427	A	483	HIS	0	-0.067	-0.026	37.056	0.007	0.007	0.000	0.000	0.000	0.000
428	A	484	ILE	0	0.036	0.009	34.985	0.005	0.005	0.000	0.000	0.000	0.000
429	A	485	PHE	0	0.007	0.015	37.476	0.003	0.003	0.000	0.000	0.000	0.000
430	A	486	ARG	1	0.800	0.888	39.176	0.096	0.096	0.000	0.000	0.000	0.000
431	A	487	LEU	0	0.004	-0.004	41.446	0.005	0.005	0.000	0.000	0.000	0.000
432	A	488	CYS	0	-0.050	-0.026	40.215	0.002	0.002	0.000	0.000	0.000	0.000
433	A	489	ASN	0	-0.043	-0.008	42.940	0.005	0.005	0.000	0.000	0.000	0.000
434	A	490	ASP	-1	-0.672	-0.839	44.921	-0.083	-0.083	0.000	0.000	0.000	0.000
435	A	491	LEU	0	-0.012	-0.017	44.426	0.004	0.004	0.000	0.000	0.000	0.000
436	A	492	ALA	0	-0.047	-0.009	46.545	0.003	0.003	0.000	0.000	0.000	0.000
437	A	493	SER	0	-0.026	-0.005	48.446	0.001	0.001	0.000	0.000	0.000	0.000
438	A	494	ALA	0	0.023	0.011	50.888	0.004	0.004	0.000	0.000	0.000	0.000
439	A	495	SER	0	0.019	0.002	52.726	0.002	0.002	0.000	0.000	0.000	0.000
440	A	496	ALA	0	-0.080	-0.034	54.938	0.003	0.003	0.000	0.000	0.000	0.000
441	A	497	GLU	-1	-0.856	-0.966	52.731	-0.070	-0.070	0.000	0.000	0.000	0.000
442	A	498	ILE	0	0.022	0.020	55.012	0.003	0.003	0.000	0.000	0.000	0.000
443	A	499	ALA	0	-0.085	-0.031	58.372	0.003	0.003	0.000	0.000	0.000	0.000
444	A	500	ARG	1	0.818	0.920	56.111	0.065	0.065	0.000	0.000	0.000	0.000
445	A	501	GLY	0	-0.046	-0.022	61.420	0.001	0.001	0.000	0.000	0.000	0.000
446	A	502	GLU	-1	-0.869	-0.913	57.358	-0.059	-0.059	0.000	0.000	0.000	0.000
447	A	503	THR	0	-0.059	-0.046	57.359	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	504	ALA	0	-0.005	0.009	53.682	0.000	0.000	0.000	0.000	0.000	0.000
449	A	505	ASN	0	0.082	0.047	50.792	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	506	SER	0	-0.048	-0.052	47.547	0.002	0.002	0.000	0.000	0.000	0.000
451	A	507	VAL	0	0.017	0.014	49.203	0.002	0.002	0.000	0.000	0.000	0.000
452	A	508	SER	0	0.031	0.023	51.278	0.004	0.004	0.000	0.000	0.000	0.000
453	A	509	CYS	0	-0.031	-0.013	52.007	0.004	0.004	0.000	0.000	0.000	0.000
454	A	510	TYR	0	0.002	-0.003	48.573	0.003	0.003	0.000	0.000	0.000	0.000
455	A	511	MET	0	-0.013	0.010	52.694	0.002	0.002	0.000	0.000	0.000	0.000
456	A	512	ARG	1	0.868	0.949	55.937	0.054	0.054	0.000	0.000	0.000	0.000
457	A	513	THR	0	-0.068	-0.037	53.364	0.002	0.002	0.000	0.000	0.000	0.000
458	A	514	LYS	1	0.916	0.955	51.955	0.057	0.057	0.000	0.000	0.000	0.000
459	A	515	GLY	0	-0.017	0.015	56.265	0.002	0.002	0.000	0.000	0.000	0.000
460	A	516	ILE	0	-0.069	-0.027	53.697	0.001	0.001	0.000	0.000	0.000	0.000
461	A	517	SER	0	0.034	0.013	58.165	0.000	0.000	0.000	0.000	0.000	0.000
462	A	518	GLU	-1	-0.764	-0.901	54.870	-0.066	-0.066	0.000	0.000	0.000	0.000
463	A	519	GLU	-1	-0.893	-0.946	54.096	-0.062	-0.062	0.000	0.000	0.000	0.000
464	A	520	LEU	0	0.019	0.002	53.213	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	521	ALA	0	-0.008	-0.026	52.285	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	522	THR	0	-0.016	-0.020	49.550	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	523	GLU	-1	-0.965	-0.982	48.456	-0.073	-0.073	0.000	0.000	0.000	0.000
468	A	524	SER	0	-0.004	0.005	47.272	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	525	VAL	0	-0.003	-0.003	45.338	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	526	MET	0	-0.025	-0.012	44.059	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	527	ASN	0	0.013	-0.001	42.555	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	528	LEU	0	0.000	0.014	41.903	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	529	ILE	0	0.012	0.009	38.626	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	530	ASP	-1	-0.813	-0.902	37.972	-0.119	-0.119	0.000	0.000	0.000	0.000
475	A	531	GLU	-1	-0.894	-0.946	36.997	-0.102	-0.102	0.000	0.000	0.000	0.000
476	A	532	THR	0	-0.075	-0.041	35.168	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	533	TRP	0	-0.022	-0.033	30.367	-0.011	-0.011	0.000	0.000	0.000	0.000
478	A	534	LYS	1	0.824	0.940	32.078	0.092	0.092	0.000	0.000	0.000	0.000
479	A	535	LYS	1	0.922	0.958	31.468	0.091	0.091	0.000	0.000	0.000	0.000
480	A	536	MET	0	-0.019	-0.001	29.920	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	537	ASN	0	0.013	0.007	27.921	-0.029	-0.029	0.000	0.000	0.000	0.000
482	A	538	LYS	1	0.955	0.973	26.598	0.098	0.098	0.000	0.000	0.000	0.000
483	A	539	GLU	-1	-0.879	-0.929	25.739	-0.182	-0.182	0.000	0.000	0.000	0.000
484	A	540	LYS	1	0.835	0.891	20.555	0.350	0.350	0.000	0.000	0.000	0.000
485	A	541	LEU	0	-0.013	-0.015	21.786	-0.033	-0.033	0.000	0.000	0.000	0.000
486	A	542	GLY	0	-0.071	-0.032	21.116	-0.013	-0.013	0.000	0.000	0.000	0.000
487	A	543	GLY	0	-0.023	-0.001	21.515	0.016	0.016	0.000	0.000	0.000	0.000
488	A	544	SER	0	-0.036	-0.002	22.164	0.008	0.008	0.000	0.000	0.000	0.000
489	A	545	LEU	0	-0.034	-0.007	21.775	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	546	PHE	0	0.019	0.012	21.728	-0.010	-0.010	0.000	0.000	0.000	0.000
491	A	547	ALA	0	0.014	0.013	17.341	-0.016	-0.016	0.000	0.000	0.000	0.000
492	A	548	LYS	1	0.975	0.959	17.525	0.356	0.356	0.000	0.000	0.000	0.000
493	A	549	PRO	0	0.030	0.006	16.656	0.030	0.030	0.000	0.000	0.000	0.000
494	A	550	PHE	0	0.052	0.036	19.717	0.021	0.021	0.000	0.000	0.000	0.000
495	A	551	VAL	0	0.017	0.010	22.364	0.026	0.026	0.000	0.000	0.000	0.000
496	A	552	GLU	-1	-0.817	-0.887	22.338	-0.302	-0.302	0.000	0.000	0.000	0.000
497	A	553	THR	0	-0.021	-0.007	23.825	0.018	0.018	0.000	0.000	0.000	0.000
498	A	554	ALA	0	0.010	0.001	26.088	0.019	0.019	0.000	0.000	0.000	0.000
499	A	555	ILE	0	0.010	0.000	26.266	0.017	0.017	0.000	0.000	0.000	0.000
500	A	556	ASN	0	-0.004	0.006	25.750	0.020	0.020	0.000	0.000	0.000	0.000
501	A	557	LEU	0	0.005	0.030	29.831	0.011	0.011	0.000	0.000	0.000	0.000
502	A	558	ALA	0	0.012	0.012	32.451	0.012	0.012	0.000	0.000	0.000	0.000
503	A	559	ARG	1	0.789	0.895	26.730	0.261	0.261	0.000	0.000	0.000	0.000
504	A	560	GLN	0	0.044	0.023	33.476	0.001	0.001	0.000	0.000	0.000	0.000
505	A	561	SER	0	-0.044	-0.016	35.219	0.012	0.012	0.000	0.000	0.000	0.000
506	A	562	HIS	0	0.049	0.017	35.762	0.005	0.005	0.000	0.000	0.000	0.000
507	A	563	CYS	0	-0.082	-0.019	36.214	0.003	0.003	0.000	0.000	0.000	0.000
508	A	564	THR	0	-0.020	-0.029	38.511	0.003	0.003	0.000	0.000	0.000	0.000
509	A	565	TYR	0	-0.049	-0.001	41.011	0.004	0.004	0.000	0.000	0.000	0.000
510	A	566	HIS	0	-0.015	0.000	43.344	0.001	0.001	0.000	0.000	0.000	0.000
511	A	567	ASN	0	-0.009	-0.003	45.170	0.004	0.004	0.000	0.000	0.000	0.000
512	A	568	GLY	0	0.129	0.054	47.860	0.004	0.004	0.000	0.000	0.000	0.000
513	A	569	ASP	-1	-0.879	-0.902	45.204	-0.114	-0.114	0.000	0.000	0.000	0.000
514	A	570	ALA	0	0.003	-0.006	47.848	0.005	0.005	0.000	0.000	0.000	0.000
515	A	571	HIS	0	-0.047	-0.023	49.696	0.000	0.000	0.000	0.000	0.000	0.000
516	A	572	THR	0	-0.099	-0.092	47.777	0.002	0.002	0.000	0.000	0.000	0.000
517	A	573	SER	0	0.013	0.015	50.670	0.000	0.000	0.000	0.000	0.000	0.000
518	A	574	PRO	0	0.110	0.038	48.974	-0.004	-0.004	0.000	0.000	0.000	0.000
519	A	575	ASP	-1	-0.880	-0.947	48.317	-0.093	-0.093	0.000	0.000	0.000	0.000
520	A	576	GLU	-1	-0.971	-1.002	49.227	-0.095	-0.095	0.000	0.000	0.000	0.000
521	A	577	LEU	0	-0.041	-0.003	44.214	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	578	THR	0	-0.006	-0.015	43.842	-0.008	-0.008	0.000	0.000	0.000	0.000
523	A	579	ARG	1	0.928	0.972	44.194	0.088	0.088	0.000	0.000	0.000	0.000
524	A	580	LYS	1	0.959	0.990	44.696	0.096	0.096	0.000	0.000	0.000	0.000
525	A	581	ARG	1	0.915	0.985	40.113	0.126	0.126	0.000	0.000	0.000	0.000
526	A	582	VAL	0	0.043	0.021	39.922	-0.008	-0.008	0.000	0.000	0.000	0.000
527	A	583	LEU	0	-0.037	-0.013	40.362	-0.005	-0.005	0.000	0.000	0.000	0.000
528	A	584	SER	0	-0.012	-0.001	39.554	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	585	VAL	0	-0.008	0.013	34.663	-0.010	-0.010	0.000	0.000	0.000	0.000
530	A	586	ILE	0	-0.052	-0.030	35.625	-0.010	-0.010	0.000	0.000	0.000	0.000
531	A	587	THR	0	-0.062	-0.031	37.819	0.001	0.001	0.000	0.000	0.000	0.000
532	A	588	GLU	-1	-0.916	-0.967	40.165	-0.120	-0.120	0.000	0.000	0.000	0.000
533	A	589	PRO	0	-0.012	0.011	37.670	-0.005	-0.005	0.000	0.000	0.000	0.000
534	A	590	ILE	0	-0.017	-0.007	34.803	0.008	0.008	0.000	0.000	0.000	0.000
535	A	591	LEU	0	0.006	0.001	38.388	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	592	PRO	0	0.056	0.008	38.121	-0.006	-0.006	0.000	0.000	0.000	0.000
537	A	593	PHE	0	0.023	0.017	35.872	0.004	0.004	0.000	0.000	0.000	0.000
538	A	594	GLU	-1	-0.947	-0.963	38.013	-0.110	-0.110	0.000	0.000	0.000	0.000
539	A	595	ARG	1	0.946	0.979	37.219	0.128	0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:SER)