FMO DATABASE

FMODB ID: NN6RQ

Calculation Name: 1EPU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EPU

Chain ID: A

ChEMBL ID:

UniProt ID: O62547

Base Structure: X-ray

Registration Date: 2023-09-23

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	546
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11832009.296726
FMO2-HF: Nuclear repulsion	11608812.548022
FMO2-HF: Total energy	-223196.748705
FMO2-MP2: Total energy	-223839.990778

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.139	-6.28	3.185	-5.086	-5.96	-0.03

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.023

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	4	LYS	1	0.908	0.964	3.487	-1.828	0.577	0.024	-1.273	-1.157	0.001
4	A	5	THR	0	-0.034	-0.044	2.642	-1.140	0.296	1.668	-1.282	-1.823	-0.007
5	A	6	ALA	0	0.052	0.047	4.055	0.188	0.385	-0.001	-0.027	-0.169	0.000
6	A	7	VAL	0	0.030	0.012	5.599	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.827	0.904	7.184	0.086	0.086	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.917	-0.976	6.913	0.138	0.138	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.909	0.979	9.590	-0.365	-0.365	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.011	-0.010	11.925	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.004	-0.001	12.165	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.004	-0.009	11.753	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.884	-0.941	13.894	0.201	0.201	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.075	-0.037	16.606	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.036	-0.019	17.106	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.003	-0.012	15.834	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.034	0.019	18.915	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.073	-0.035	20.572	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.889	0.957	22.668	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.952	0.971	24.358	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.046	-0.039	27.398	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.005	-0.011	27.398	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.935	-0.945	29.115	0.014	0.014	0.000	0.000	0.000	0.000
24	A	25	TRP	0	-0.024	-0.002	28.680	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.912	0.962	25.484	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.008	0.027	27.240	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.006	-0.008	20.240	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.006	0.005	24.657	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.036	0.008	20.964	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.728	-0.841	23.047	0.032	0.032	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.004	-0.021	22.827	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.024	0.017	19.261	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.032	0.007	18.703	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	MET	0	0.031	0.022	18.067	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.827	0.901	17.755	0.012	0.012	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.031	-0.005	13.673	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.019	-0.009	13.507	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.058	-0.052	14.129	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.026	0.001	10.999	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.022	-0.014	8.829	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.037	0.001	9.927	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.961	0.999	11.888	0.169	0.169	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.065	0.025	15.079	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.007	-0.008	16.188	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.865	-0.938	12.439	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.048	0.019	15.448	0.011	0.011	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.049	-0.021	18.599	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.065	-0.012	19.141	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.923	-0.966	18.151	0.021	0.021	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.026	-0.016	21.432	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.052	-0.019	21.554	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.013	-0.021	24.225	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.023	-0.001	26.567	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.007	-0.003	22.473	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.888	-0.936	25.567	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.865	-0.925	26.724	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.004	-0.036	27.711	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.016	0.013	28.903	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.912	0.960	31.139	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.888	0.938	33.764	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.831	0.910	32.017	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.935	-0.958	34.785	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.020	-0.002	35.690	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.011	-0.003	32.756	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.034	0.003	35.339	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.014	-0.013	36.892	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.001	0.007	31.118	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.921	-0.939	29.710	0.036	0.036	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.040	0.015	28.517	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.033	-0.027	22.109	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.012	-0.013	24.874	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.007	0.017	17.601	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.015	-0.013	22.131	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.011	0.002	22.663	0.014	0.014	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.061	-0.002	23.724	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.018	-0.005	26.683	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.816	-0.934	28.754	0.032	0.032	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.904	-0.980	30.606	0.017	0.017	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.037	0.017	26.880	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.018	0.013	29.642	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.914	0.970	31.633	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	83	CYS	0	-0.003	-0.011	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.002	0.010	29.872	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.052	-0.025	32.765	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.008	-0.001	35.878	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.811	-0.910	32.944	0.018	0.018	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.060	-0.031	32.634	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.020	0.033	37.766	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.024	-0.035	40.438	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.016	-0.035	42.418	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.916	-0.956	43.343	0.013	0.013	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.016	0.008	41.810	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.116	-0.028	38.283	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.081	0.055	34.658	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.015	-0.011	32.063	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.957	0.986	34.104	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.087	-0.055	32.968	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.009	0.020	30.045	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.734	0.836	25.346	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.044	0.019	25.831	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.006	-0.018	20.268	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.053	0.020	22.211	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.022	-0.036	18.004	0.011	0.011	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.827	-0.909	18.698	0.117	0.117	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.085	0.045	21.109	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	107	CYS	0	-0.041	-0.024	23.970	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.015	0.017	27.193	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.884	-0.963	30.311	0.063	0.063	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.976	-0.966	32.753	0.040	0.040	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.036	0.003	30.796	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.010	-0.006	29.396	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	LYN	0	-0.034	-0.032	32.670	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.862	-0.912	36.051	0.030	0.030	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.046	0.011	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.084	-0.046	33.636	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.842	0.926	36.045	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.040	0.040	37.521	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.103	-0.055	39.462	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.065	-0.009	33.982	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.020	0.024	35.369	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.887	0.955	35.731	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.018	-0.008	35.143	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.019	0.026	29.941	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.876	0.946	30.015	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.058	-0.021	24.171	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.042	0.038	26.390	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.945	0.983	21.005	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.799	-0.884	21.233	0.103	0.103	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.034	-0.020	16.114	0.011	0.011	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.008	0.006	15.678	0.023	0.023	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.021	-0.032	12.436	0.048	0.048	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.023	0.024	15.034	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.007	0.001	9.513	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.020	-0.006	13.356	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.019	0.020	8.010	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.022	-0.027	9.192	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.831	-0.910	8.331	-0.407	-0.407	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.062	-0.047	2.914	-0.359	-0.032	0.098	-0.144	-0.282	0.000
139	A	140	GLN	0	0.000	-0.001	3.089	-3.115	-2.078	0.055	-0.515	-0.576	-0.004
140	A	141	ILE	0	-0.026	-0.005	5.403	0.313	0.313	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.007	0.017	8.815	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.036	0.016	10.672	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.002	0.013	14.430	0.020	0.020	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.858	-0.915	17.208	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.002	-0.006	19.478	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.036	0.001	22.085	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.863	-0.907	24.001	0.015	0.015	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.024	0.006	23.307	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.005	0.017	25.225	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.003	-0.002	26.518	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.064	-0.026	27.832	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.057	-0.057	25.470	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.028	-0.017	25.917	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.054	0.057	31.071	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.041	0.008	34.115	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.064	-0.031	36.575	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.824	0.892	30.920	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.044	0.011	33.719	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.005	0.006	33.739	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.008	0.005	35.195	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.075	0.031	31.595	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.030	-0.029	28.896	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.052	0.026	28.617	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.050	0.026	25.452	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.913	0.956	24.946	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.878	-0.948	23.813	0.083	0.083	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.871	0.929	22.216	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.052	-0.028	20.668	0.009	0.009	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.005	-0.009	19.346	0.019	0.019	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.803	-0.898	19.520	0.188	0.188	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.005	-0.006	17.186	0.017	0.017	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.025	0.010	14.706	0.042	0.042	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.034	0.023	14.470	0.067	0.067	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.005	-0.011	15.312	0.052	0.052	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.003	0.009	8.646	0.083	0.083	0.000	0.000	0.000	0.000
176	A	177	CYS	0	-0.045	-0.031	10.386	0.204	0.204	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.076	0.036	11.748	0.106	0.106	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.123	-0.070	8.093	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.062	-0.029	5.300	0.283	0.331	-0.001	-0.004	-0.042	0.000
180	A	181	GLY	0	-0.007	0.012	8.365	0.035	0.035	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.873	-0.951	9.417	0.782	0.782	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.033	-0.075	12.612	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.033	-0.006	13.901	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.016	0.010	15.967	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.034	0.011	18.168	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.804	0.879	19.331	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.023	0.015	20.542	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.830	0.897	22.753	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.011	-0.024	24.769	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.970	-0.985	28.314	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.008	0.021	27.485	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.886	-0.960	28.669	0.024	0.024	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.900	-0.939	28.381	0.043	0.043	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.008	-0.016	24.786	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.005	0.013	25.578	0.009	0.009	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.017	-0.009	26.940	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.004	0.001	20.018	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.010	-0.007	22.383	0.013	0.013	0.000	0.000	0.000	0.000
199	A	200	GLN	0	0.000	0.007	23.181	0.019	0.019	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.031	0.002	24.437	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.029	0.007	18.442	0.011	0.011	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.007	-0.003	20.844	0.015	0.015	0.000	0.000	0.000	0.000
203	A	204	GLN	0	0.055	0.006	22.430	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.853	0.946	20.900	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.014	0.006	17.332	0.013	0.013	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.863	-0.875	19.911	0.159	0.159	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.058	-0.030	22.956	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.025	-0.042	17.616	0.015	0.015	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.922	0.978	19.824	-0.194	-0.194	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.072	-0.026	20.651	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.963	-0.968	21.854	0.134	0.134	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.847	-0.925	16.844	0.299	0.299	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.048	-0.028	19.416	0.020	0.020	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.071	-0.046	16.688	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.041	-0.004	14.657	0.057	0.057	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.034	-0.013	14.312	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.963	-0.983	15.055	0.183	0.183	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.034	-0.002	15.417	0.024	0.024	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.006	-0.005	13.472	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.017	-0.001	12.697	0.037	0.037	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.936	0.958	9.871	-0.716	-0.716	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.946	-0.949	13.559	0.167	0.167	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.891	0.945	15.301	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.044	-0.033	11.713	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.011	0.005	13.658	-0.034	-0.034	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.022	0.011	13.614	0.026	0.026	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.035	-0.025	15.277	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.016	-0.001	16.901	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.028	-0.027	18.171	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.702	-0.810	20.802	0.015	0.015	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.839	0.898	20.001	0.034	0.034	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.008	0.004	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.086	-0.042	19.755	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.752	-0.889	23.014	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.021	-0.004	24.587	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.011	0.015	26.975	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.004	-0.033	22.088	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.042	-0.014	22.640	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.005	-0.001	23.970	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.029	-0.010	25.773	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	HIS	1	0.789	0.881	25.897	0.052	0.052	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.850	-0.914	21.252	-0.109	-0.109	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.003	-0.029	24.536	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.033	-0.005	19.510	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.036	-0.038	19.513	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	GLN	0	-0.017	-0.005	14.319	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.008	-0.021	19.039	0.013	0.013	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.029	0.008	20.451	0.015	0.015	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.040	0.002	21.871	0.010	0.010	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.049	-0.059	17.966	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.851	-0.928	23.081	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.062	-0.031	25.644	0.008	0.008	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.031	-0.018	25.614	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.025	-0.003	26.917	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.019	0.006	21.487	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.935	-0.967	23.887	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.051	-0.026	21.361	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.781	-0.870	17.129	-0.130	-0.130	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.004	-0.005	20.125	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.033	-0.040	22.816	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.980	0.965	24.706	0.046	0.046	0.000	0.000	0.000	0.000
262	A	263	TYR	0	-0.009	0.006	27.910	0.002	0.002	0.000	0.000	0.000	0.000
263	A	275	GLU	-1	-0.968	-0.995	26.126	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	276	VAL	0	-0.081	-0.040	20.754	0.000	0.000	0.000	0.000	0.000	0.000
265	A	277	LEU	0	0.011	0.031	17.346	0.002	0.002	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.028	-0.004	17.283	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	279	ASP	-1	-0.797	-0.904	12.031	-0.244	-0.244	0.000	0.000	0.000	0.000
268	A	280	GLU	-1	-0.757	-0.905	6.797	-0.775	-0.775	0.000	0.000	0.000	0.000
269	A	281	LYS	1	0.804	0.906	10.835	0.165	0.165	0.000	0.000	0.000	0.000
270	A	282	ASP	-1	-0.805	-0.928	12.481	-0.129	-0.129	0.000	0.000	0.000	0.000
271	A	283	ASP	-1	-0.943	-0.954	12.367	-0.167	-0.167	0.000	0.000	0.000	0.000
272	A	284	LEU	0	-0.053	-0.011	13.398	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.011	0.002	13.911	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	286	VAL	0	-0.009	0.000	9.591	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	287	GLU	-1	-0.858	-0.915	12.606	-0.216	-0.216	0.000	0.000	0.000	0.000
276	A	288	MET	0	-0.064	-0.035	14.988	0.019	0.019	0.000	0.000	0.000	0.000
277	A	289	ARG	1	0.866	0.953	8.766	0.496	0.496	0.000	0.000	0.000	0.000
278	A	290	HIS	0	0.078	0.034	11.340	0.066	0.066	0.000	0.000	0.000	0.000
279	A	291	GLN	0	-0.056	-0.017	16.856	0.032	0.032	0.000	0.000	0.000	0.000
280	A	292	HIS	0	0.079	0.060	19.913	0.004	0.004	0.000	0.000	0.000	0.000
281	A	293	ILE	0	0.065	0.026	23.216	0.001	0.001	0.000	0.000	0.000	0.000
282	A	294	ALA	0	-0.063	-0.037	25.523	0.006	0.006	0.000	0.000	0.000	0.000
283	A	295	VAL	0	-0.091	-0.055	23.648	0.006	0.006	0.000	0.000	0.000	0.000
284	A	296	VAL	0	0.046	0.049	22.108	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	297	SER	0	0.029	0.005	24.354	0.000	0.000	0.000	0.000	0.000	0.000
286	A	298	GLN	0	0.017	-0.002	27.426	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	299	ASN	0	0.059	0.012	22.280	0.016	0.016	0.000	0.000	0.000	0.000
288	A	300	VAL	0	0.042	0.047	24.163	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	301	THR	0	-0.062	-0.034	25.281	0.005	0.005	0.000	0.000	0.000	0.000
290	A	302	LYS	1	0.871	0.939	26.185	0.087	0.087	0.000	0.000	0.000	0.000
291	A	303	LYS	1	0.932	0.963	19.197	0.156	0.156	0.000	0.000	0.000	0.000
292	A	304	LEU	0	0.040	0.028	25.340	0.004	0.004	0.000	0.000	0.000	0.000
293	A	305	LYS	1	0.892	0.932	27.377	0.063	0.063	0.000	0.000	0.000	0.000
294	A	306	GLN	0	0.053	0.026	23.814	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	307	PHE	0	0.052	0.041	25.943	0.004	0.004	0.000	0.000	0.000	0.000
296	A	308	ALA	0	-0.133	-0.075	27.955	0.005	0.005	0.000	0.000	0.000	0.000
297	A	309	ASP	-1	-1.029	-1.010	30.648	-0.054	-0.054	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.856	-0.931	25.846	-0.078	-0.078	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.863	0.958	27.703	0.064	0.064	0.000	0.000	0.000	0.000
300	A	312	ARG	1	0.927	0.948	32.532	0.050	0.050	0.000	0.000	0.000	0.000
301	A	321	GLY	0	0.020	-0.002	51.445	0.000	0.000	0.000	0.000	0.000	0.000
302	A	322	ILE	0	0.002	0.007	50.523	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	323	LYS	1	0.967	0.986	41.605	0.037	0.037	0.000	0.000	0.000	0.000
304	A	324	ASP	-1	-0.795	-0.874	45.954	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	325	LEU	0	-0.045	-0.047	43.338	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	326	SER	0	0.041	0.006	43.391	0.000	0.000	0.000	0.000	0.000	0.000
307	A	327	GLN	0	0.013	0.003	39.021	0.000	0.000	0.000	0.000	0.000	0.000
308	A	328	MET	0	-0.040	-0.020	38.138	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	329	LEU	0	0.062	0.041	38.534	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	330	LYS	1	0.930	0.950	40.101	0.028	0.028	0.000	0.000	0.000	0.000
311	A	331	LYS	1	0.892	0.951	34.692	0.045	0.045	0.000	0.000	0.000	0.000
312	A	332	MET	0	0.034	0.036	34.849	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	333	PRO	0	0.008	0.002	35.092	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	334	GLN	0	-0.007	-0.038	29.808	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	335	TYR	0	0.036	0.039	30.287	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	336	GLN	0	0.028	-0.003	30.475	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	337	LYS	1	0.911	1.001	28.708	0.048	0.048	0.000	0.000	0.000	0.000
318	A	338	GLU	-1	-0.824	-0.928	25.452	-0.082	-0.082	0.000	0.000	0.000	0.000
319	A	339	LEU	0	-0.046	-0.012	26.465	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	340	SER	0	-0.030	-0.051	28.261	0.000	0.000	0.000	0.000	0.000	0.000
321	A	341	LYS	1	0.893	0.952	21.939	0.089	0.089	0.000	0.000	0.000	0.000
322	A	342	TYR	0	0.050	0.020	21.194	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	343	SER	0	-0.027	0.003	24.681	0.001	0.001	0.000	0.000	0.000	0.000
324	A	344	THR	0	0.069	0.021	23.650	0.001	0.001	0.000	0.000	0.000	0.000
325	A	345	HIS	0	0.038	0.030	18.735	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	346	LEU	0	-0.027	-0.022	23.751	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	347	HIS	0	0.023	0.015	26.864	0.006	0.006	0.000	0.000	0.000	0.000
328	A	348	LEU	0	0.022	0.036	21.785	0.002	0.002	0.000	0.000	0.000	0.000
329	A	349	ALA	0	-0.003	-0.025	25.219	0.002	0.002	0.000	0.000	0.000	0.000
330	A	350	GLU	-1	-0.988	-0.995	26.561	-0.060	-0.060	0.000	0.000	0.000	0.000
331	A	351	ASP	-1	-0.831	-0.896	28.596	-0.059	-0.059	0.000	0.000	0.000	0.000
332	A	352	CYS	0	-0.045	-0.019	26.112	0.002	0.002	0.000	0.000	0.000	0.000
333	A	353	MET	0	0.002	-0.005	28.855	0.003	0.003	0.000	0.000	0.000	0.000
334	A	354	LYS	1	0.903	0.963	31.428	0.050	0.050	0.000	0.000	0.000	0.000
335	A	355	GLN	0	0.057	0.023	31.315	0.004	0.004	0.000	0.000	0.000	0.000
336	A	356	TYR	0	0.021	-0.021	30.850	0.003	0.003	0.000	0.000	0.000	0.000
337	A	357	GLN	0	-0.007	-0.016	33.128	0.005	0.005	0.000	0.000	0.000	0.000
338	A	358	GLN	0	-0.054	0.014	36.137	0.003	0.003	0.000	0.000	0.000	0.000
339	A	359	HIS	0	-0.042	-0.053	33.738	0.003	0.003	0.000	0.000	0.000	0.000
340	A	360	VAL	0	0.045	0.055	30.560	0.001	0.001	0.000	0.000	0.000	0.000
341	A	361	ASP	-1	-0.833	-0.911	33.875	-0.046	-0.046	0.000	0.000	0.000	0.000
342	A	362	LYS	1	0.852	0.888	35.088	0.037	0.037	0.000	0.000	0.000	0.000
343	A	363	LEU	0	0.019	0.007	33.826	0.002	0.002	0.000	0.000	0.000	0.000
344	A	364	CYS	0	0.035	0.026	30.958	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	365	LYS	1	0.916	0.994	32.789	0.039	0.039	0.000	0.000	0.000	0.000
346	A	366	VAL	0	0.006	0.008	35.561	0.001	0.001	0.000	0.000	0.000	0.000
347	A	367	GLU	-1	-0.757	-0.858	30.361	-0.054	-0.054	0.000	0.000	0.000	0.000
348	A	368	GLN	0	0.057	0.028	27.969	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	369	ASP	-1	-0.831	-0.909	32.077	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	370	LEU	0	-0.104	-0.053	34.264	0.002	0.002	0.000	0.000	0.000	0.000
351	A	371	ALA	0	-0.011	0.000	29.186	0.002	0.002	0.000	0.000	0.000	0.000
352	A	372	MET	0	-0.034	0.000	29.269	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	373	GLY	0	-0.022	0.005	31.928	0.002	0.002	0.000	0.000	0.000	0.000
354	A	374	THR	0	-0.016	-0.033	34.607	0.003	0.003	0.000	0.000	0.000	0.000
355	A	375	ASP	-1	-0.832	-0.932	35.460	-0.038	-0.038	0.000	0.000	0.000	0.000
356	A	376	ALA	0	-0.086	-0.065	35.054	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	377	ASP	-1	-0.924	-0.948	35.953	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	378	GLY	0	-0.026	-0.002	36.298	0.001	0.001	0.000	0.000	0.000	0.000
359	A	379	GLU	-1	-0.943	-0.960	37.307	-0.028	-0.028	0.000	0.000	0.000	0.000
360	A	380	LYS	1	0.921	0.966	37.586	0.026	0.026	0.000	0.000	0.000	0.000
361	A	381	ILE	0	-0.020	0.001	37.730	0.001	0.001	0.000	0.000	0.000	0.000
362	A	382	ARG	1	0.901	0.939	40.958	0.029	0.029	0.000	0.000	0.000	0.000
363	A	383	ASP	-1	-0.927	-0.954	44.158	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	384	HIS	0	0.032	0.004	40.586	0.000	0.000	0.000	0.000	0.000	0.000
365	A	385	MET	0	0.004	0.002	43.073	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	386	ARG	1	0.937	0.977	45.495	0.023	0.023	0.000	0.000	0.000	0.000
367	A	387	ASN	0	0.038	0.008	41.324	0.001	0.001	0.000	0.000	0.000	0.000
368	A	388	ILE	0	0.000	0.007	39.641	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	389	VAL	0	0.038	0.018	42.378	0.000	0.000	0.000	0.000	0.000	0.000
370	A	390	PRO	0	-0.024	-0.011	44.598	0.000	0.000	0.000	0.000	0.000	0.000
371	A	391	ILE	0	0.013	0.022	39.033	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	392	LEU	0	-0.003	-0.017	40.714	0.000	0.000	0.000	0.000	0.000	0.000
373	A	393	LEU	0	-0.052	-0.022	43.475	0.001	0.001	0.000	0.000	0.000	0.000
374	A	394	ASP	-1	-0.840	-0.907	43.197	-0.029	-0.029	0.000	0.000	0.000	0.000
375	A	395	GLN	0	-0.007	-0.028	43.833	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	396	LYS	1	0.894	0.956	40.976	0.034	0.034	0.000	0.000	0.000	0.000
377	A	397	ILE	0	-0.076	-0.017	38.143	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	398	SER	0	0.060	0.031	35.491	0.002	0.002	0.000	0.000	0.000	0.000
379	A	399	ALA	0	0.069	0.007	38.355	0.000	0.000	0.000	0.000	0.000	0.000
380	A	400	TYR	0	-0.011	-0.010	32.820	0.001	0.001	0.000	0.000	0.000	0.000
381	A	401	ASP	-1	-0.850	-0.928	33.563	-0.044	-0.044	0.000	0.000	0.000	0.000
382	A	402	LYS	1	0.806	0.903	35.111	0.026	0.026	0.000	0.000	0.000	0.000
383	A	403	ILE	0	-0.016	0.010	34.442	0.001	0.001	0.000	0.000	0.000	0.000
384	A	404	ARG	1	0.862	0.934	28.200	0.055	0.055	0.000	0.000	0.000	0.000
385	A	405	ILE	0	0.003	0.011	33.377	0.000	0.000	0.000	0.000	0.000	0.000
386	A	406	ILE	0	-0.024	-0.017	35.834	0.001	0.001	0.000	0.000	0.000	0.000
387	A	407	LEU	0	0.027	0.007	32.263	0.002	0.002	0.000	0.000	0.000	0.000
388	A	408	LEU	0	0.030	0.033	29.958	0.001	0.001	0.000	0.000	0.000	0.000
389	A	409	TYR	0	0.006	0.003	33.837	0.001	0.001	0.000	0.000	0.000	0.000
390	A	410	ILE	0	-0.078	-0.012	36.588	0.001	0.001	0.000	0.000	0.000	0.000
391	A	411	ILE	0	0.048	0.005	30.883	0.001	0.001	0.000	0.000	0.000	0.000
392	A	412	HIS	0	-0.030	-0.005	34.841	0.002	0.002	0.000	0.000	0.000	0.000
393	A	413	LYS	1	0.874	0.930	36.047	0.020	0.020	0.000	0.000	0.000	0.000
394	A	414	GLY	0	-0.041	0.003	37.182	0.001	0.001	0.000	0.000	0.000	0.000
395	A	415	GLY	0	-0.017	0.012	38.216	0.002	0.002	0.000	0.000	0.000	0.000
396	A	416	ILE	0	-0.087	-0.052	40.123	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	417	SER	0	0.022	0.022	43.095	0.001	0.001	0.000	0.000	0.000	0.000
398	A	418	GLU	-1	-0.837	-0.947	45.794	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	419	GLU	-1	-0.926	-0.956	47.166	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	420	ASN	0	-0.016	-0.028	46.271	0.000	0.000	0.000	0.000	0.000	0.000
401	A	421	LEU	0	0.041	0.038	41.811	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	422	ALA	0	0.019	0.003	44.655	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	423	LYS	1	0.898	0.948	47.580	0.010	0.010	0.000	0.000	0.000	0.000
404	A	424	LEU	0	-0.013	-0.011	42.081	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	425	VAL	0	0.021	0.004	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	426	GLN	0	-0.035	-0.015	44.791	0.000	0.000	0.000	0.000	0.000	0.000
407	A	427	HIS	0	-0.045	-0.026	46.542	0.000	0.000	0.000	0.000	0.000	0.000
408	A	428	ALA	0	0.006	0.008	42.332	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	429	HIS	0	-0.094	-0.033	44.166	0.000	0.000	0.000	0.000	0.000	0.000
410	A	430	ILE	0	-0.003	0.001	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	431	PRO	0	0.026	0.015	41.845	0.001	0.001	0.000	0.000	0.000	0.000
412	A	432	ALA	0	0.024	-0.002	43.294	0.000	0.000	0.000	0.000	0.000	0.000
413	A	433	GLU	-1	-0.958	-0.983	41.650	-0.012	-0.012	0.000	0.000	0.000	0.000
414	A	434	GLU	-1	-0.812	-0.929	37.676	-0.018	-0.018	0.000	0.000	0.000	0.000
415	A	435	LYS	1	0.853	0.946	38.764	0.009	0.009	0.000	0.000	0.000	0.000
416	A	436	TRP	0	0.023	-0.004	39.833	0.000	0.000	0.000	0.000	0.000	0.000
417	A	437	ILE	0	0.035	0.043	33.798	0.001	0.001	0.000	0.000	0.000	0.000
418	A	438	ILE	0	-0.047	-0.025	35.225	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	439	ASN	0	0.030	-0.008	36.457	0.000	0.000	0.000	0.000	0.000	0.000
420	A	440	ASP	-1	-0.687	-0.870	34.916	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	441	MET	0	-0.033	0.009	28.475	0.002	0.002	0.000	0.000	0.000	0.000
422	A	442	GLN	0	-0.008	-0.025	32.757	0.000	0.000	0.000	0.000	0.000	0.000
423	A	443	ASN	0	-0.090	-0.054	33.256	0.002	0.002	0.000	0.000	0.000	0.000
424	A	444	LEU	0	-0.001	0.002	27.487	0.002	0.002	0.000	0.000	0.000	0.000
425	A	445	GLY	0	-0.001	0.005	29.926	0.001	0.001	0.000	0.000	0.000	0.000
426	A	446	VAL	0	-0.011	0.000	30.562	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	447	PRO	0	-0.026	-0.020	33.133	0.001	0.001	0.000	0.000	0.000	0.000
428	A	448	ILE	0	0.035	0.002	35.748	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	449	ILE	0	-0.038	-0.009	38.447	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	450	GLN	0	-0.037	-0.038	41.971	0.001	0.001	0.000	0.000	0.000	0.000
431	A	451	ASP	-1	-0.888	-0.928	43.117	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	452	GLY	0	-0.003	0.001	43.474	0.001	0.001	0.000	0.000	0.000	0.000
433	A	453	GLY	0	-0.032	-0.020	44.545	0.001	0.001	0.000	0.000	0.000	0.000
434	A	454	ARG	1	0.966	1.005	37.537	0.002	0.002	0.000	0.000	0.000	0.000
435	A	455	ARG	1	0.926	0.950	40.745	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	456	LYS	1	0.979	0.967	39.293	0.007	0.007	0.000	0.000	0.000	0.000
437	A	457	ILE	0	0.008	0.033	34.029	0.001	0.001	0.000	0.000	0.000	0.000
438	A	458	PRO	0	0.003	0.009	32.506	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	459	GLN	0	0.032	0.006	31.394	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	460	PRO	0	-0.006	-0.019	27.446	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	461	TYR	0	0.063	0.033	26.199	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	462	HIS	0	-0.011	-0.010	27.544	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	463	THR	0	0.032	-0.004	28.743	0.002	0.002	0.000	0.000	0.000	0.000
444	A	464	HIS	0	-0.063	-0.016	30.425	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	465	ASN	0	-0.068	-0.030	31.262	0.004	0.004	0.000	0.000	0.000	0.000
446	A	466	ARG	1	0.719	0.868	23.641	0.062	0.062	0.000	0.000	0.000	0.000
447	A	467	LYS	1	0.837	0.921	21.815	0.079	0.079	0.000	0.000	0.000	0.000
448	A	468	GLU	-1	-0.917	-0.961	28.150	-0.045	-0.045	0.000	0.000	0.000	0.000
449	A	469	ARG	1	0.833	0.906	21.019	0.088	0.088	0.000	0.000	0.000	0.000
450	A	470	GLN	0	0.004	0.015	26.047	0.003	0.003	0.000	0.000	0.000	0.000
451	A	471	ALA	0	-0.004	-0.006	29.304	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	472	ASP	-1	-0.892	-0.936	30.659	-0.054	-0.054	0.000	0.000	0.000	0.000
453	A	473	HIS	0	0.014	-0.005	27.465	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	474	THR	0	-0.021	-0.011	26.764	0.004	0.004	0.000	0.000	0.000	0.000
455	A	475	TYR	0	0.003	-0.013	25.958	0.001	0.001	0.000	0.000	0.000	0.000
456	A	476	GLN	0	0.073	0.034	29.798	0.000	0.000	0.000	0.000	0.000	0.000
457	A	477	MET	0	-0.058	-0.028	30.633	0.003	0.003	0.000	0.000	0.000	0.000
458	A	478	SER	0	-0.055	-0.038	25.547	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	479	ARG	1	0.900	0.957	26.684	0.047	0.047	0.000	0.000	0.000	0.000
460	A	480	TRP	0	-0.050	-0.031	23.668	0.001	0.001	0.000	0.000	0.000	0.000
461	A	481	THR	0	-0.022	-0.005	21.146	-0.012	-0.012	0.000	0.000	0.000	0.000
462	A	482	PRO	0	0.024	0.017	19.333	0.011	0.011	0.000	0.000	0.000	0.000
463	A	483	TYR	0	0.062	0.036	21.165	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	484	MET	0	0.012	0.002	16.069	0.006	0.006	0.000	0.000	0.000	0.000
465	A	485	LYS	1	0.873	0.920	16.836	0.180	0.180	0.000	0.000	0.000	0.000
466	A	486	ASP	-1	-0.797	-0.884	18.026	-0.070	-0.070	0.000	0.000	0.000	0.000
467	A	487	ILE	0	-0.007	-0.002	18.042	0.006	0.006	0.000	0.000	0.000	0.000
468	A	488	MET	0	-0.075	-0.021	12.328	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	489	GLU	-1	-0.815	-0.916	15.852	-0.117	-0.117	0.000	0.000	0.000	0.000
470	A	490	ALA	0	0.013	0.014	17.757	0.007	0.007	0.000	0.000	0.000	0.000
471	A	491	ALA	0	-0.033	-0.018	16.388	0.010	0.010	0.000	0.000	0.000	0.000
472	A	492	VAL	0	-0.004	0.008	13.435	0.016	0.016	0.000	0.000	0.000	0.000
473	A	493	GLU	-1	-1.020	-1.001	16.129	-0.067	-0.067	0.000	0.000	0.000	0.000
474	A	494	ASP	-1	-0.962	-0.970	19.209	0.036	0.036	0.000	0.000	0.000	0.000
475	A	495	LYS	1	0.930	0.948	21.172	0.028	0.028	0.000	0.000	0.000	0.000
476	A	496	LEU	0	-0.052	-0.001	19.436	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	497	ASP	-1	-0.818	-0.906	22.674	0.017	0.017	0.000	0.000	0.000	0.000
478	A	498	THR	0	0.042	0.004	24.971	0.001	0.001	0.000	0.000	0.000	0.000
479	A	499	ARG	1	0.904	0.949	26.647	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	500	HIS	0	-0.009	-0.006	26.978	0.001	0.001	0.000	0.000	0.000	0.000
481	A	501	TYR	0	-0.024	-0.019	22.312	0.000	0.000	0.000	0.000	0.000	0.000
482	A	502	PRO	0	0.019	0.035	23.703	0.005	0.005	0.000	0.000	0.000	0.000
483	A	503	PHE	0	0.030	0.021	20.454	0.004	0.004	0.000	0.000	0.000	0.000
484	A	504	LEU	0	-0.025	-0.018	23.361	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	505	ASN	0	-0.018	-0.004	23.872	-0.010	-0.010	0.000	0.000	0.000	0.000
486	A	506	GLY	0	-0.043	-0.018	27.010	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	507	GLY	0	-0.011	-0.005	26.566	0.007	0.007	0.000	0.000	0.000	0.000
488	A	508	GLY	0	0.010	0.004	23.012	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	534	LYS	1	0.931	0.956	7.713	-0.136	-0.136	0.000	0.000	0.000	0.000
490	A	535	SER	0	-0.026	-0.032	8.271	-0.013	-0.013	0.000	0.000	0.000	0.000
491	A	536	GLY	0	0.068	0.083	8.017	-0.015	-0.015	0.000	0.000	0.000	0.000
492	A	537	PRO	0	0.024	-0.019	9.366	-0.087	-0.087	0.000	0.000	0.000	0.000
493	A	538	ARG	1	0.859	0.924	4.055	-1.725	-1.589	-0.001	-0.012	-0.124	0.000
494	A	539	LEU	0	-0.011	0.003	9.518	-0.018	-0.018	0.000	0.000	0.000	0.000
495	A	540	ILE	0	-0.003	-0.002	8.549	-0.026	-0.026	0.000	0.000	0.000	0.000
496	A	541	ILE	0	0.012	-0.001	11.225	-0.032	-0.032	0.000	0.000	0.000	0.000
497	A	542	PHE	0	0.040	0.017	13.058	-0.006	-0.006	0.000	0.000	0.000	0.000
498	A	543	VAL	0	0.016	0.015	15.505	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	544	VAL	0	0.006	0.036	18.429	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	545	GLY	0	0.027	-0.022	21.150	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	546	GLY	0	0.014	-0.004	19.414	-0.007	-0.007	0.000	0.000	0.000	0.000
502	A	547	ILE	0	-0.005	-0.002	13.677	0.001	0.001	0.000	0.000	0.000	0.000
503	A	548	SER	0	0.042	0.024	17.862	-0.009	-0.009	0.000	0.000	0.000	0.000
504	A	549	TYR	0	0.105	-0.006	15.970	-0.007	-0.007	0.000	0.000	0.000	0.000
505	A	550	SER	0	-0.009	0.004	16.223	-0.028	-0.028	0.000	0.000	0.000	0.000
506	A	551	GLU	-1	-0.783	-0.883	16.257	-0.085	-0.085	0.000	0.000	0.000	0.000
507	A	552	MET	0	0.022	0.022	12.166	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	553	ARG	1	0.843	0.924	11.829	0.106	0.106	0.000	0.000	0.000	0.000
509	A	554	SER	0	-0.038	-0.038	13.195	-0.031	-0.031	0.000	0.000	0.000	0.000
510	A	555	ALA	0	0.033	0.022	9.461	0.003	0.003	0.000	0.000	0.000	0.000
511	A	556	TYR	0	-0.017	-0.032	6.860	-0.134	-0.134	0.000	0.000	0.000	0.000
512	A	557	GLU	-1	-0.868	-0.920	10.118	-0.222	-0.222	0.000	0.000	0.000	0.000
513	A	558	VAL	0	0.022	0.004	12.677	0.011	0.011	0.000	0.000	0.000	0.000
514	A	559	THR	0	0.038	0.037	6.616	0.017	0.017	0.000	0.000	0.000	0.000
515	A	560	GLN	0	-0.086	-0.041	10.063	-0.072	-0.072	0.000	0.000	0.000	0.000
516	A	561	THR	0	-0.074	-0.056	11.417	0.071	0.071	0.000	0.000	0.000	0.000
517	A	562	ALA	0	0.025	0.046	14.825	0.025	0.025	0.000	0.000	0.000	0.000
518	A	563	LYS	1	0.958	0.981	11.847	0.329	0.329	0.000	0.000	0.000	0.000
519	A	564	ASN	0	-0.032	-0.042	13.027	0.049	0.049	0.000	0.000	0.000	0.000
520	A	565	ASN	0	-0.048	-0.027	10.367	-0.029	-0.029	0.000	0.000	0.000	0.000
521	A	566	TRP	0	0.024	0.032	9.463	0.014	0.014	0.000	0.000	0.000	0.000
522	A	567	GLU	-1	-0.858	-0.907	2.586	-7.061	-4.788	1.343	-1.829	-1.787	-0.020
523	A	568	VAL	0	-0.026	-0.020	7.422	0.298	0.298	0.000	0.000	0.000	0.000
524	A	569	ILE	0	-0.025	-0.001	4.988	-0.139	-0.139	0.000	0.000	0.000	0.000
525	A	570	LEU	0	-0.015	-0.008	7.574	0.069	0.069	0.000	0.000	0.000	0.000
526	A	571	GLY	0	0.047	0.000	10.399	-0.021	-0.021	0.000	0.000	0.000	0.000
527	A	572	SER	0	-0.070	-0.039	12.507	-0.011	-0.011	0.000	0.000	0.000	0.000
528	A	573	THR	0	0.035	-0.012	16.156	0.010	0.010	0.000	0.000	0.000	0.000
529	A	574	HIS	0	-0.031	0.024	18.372	0.008	0.008	0.000	0.000	0.000	0.000
530	A	575	ILE	0	0.045	0.023	14.465	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	576	LEU	0	-0.057	-0.015	18.313	0.006	0.006	0.000	0.000	0.000	0.000
532	A	577	THR	0	0.024	0.027	20.790	-0.015	-0.015	0.000	0.000	0.000	0.000
533	A	578	PRO	0	0.010	0.022	23.573	0.008	0.008	0.000	0.000	0.000	0.000
534	A	579	GLU	-1	-0.866	-0.963	26.424	-0.037	-0.037	0.000	0.000	0.000	0.000
535	A	580	GLY	0	-0.044	-0.029	25.619	0.005	0.005	0.000	0.000	0.000	0.000
536	A	581	LEU	0	0.044	0.030	25.518	0.005	0.005	0.000	0.000	0.000	0.000
537	A	582	LEU	0	-0.016	-0.012	26.949	0.005	0.005	0.000	0.000	0.000	0.000
538	A	583	ARG	1	0.948	0.960	27.139	0.040	0.040	0.000	0.000	0.000	0.000
539	A	584	ASP	-1	-0.899	-0.953	26.014	-0.014	-0.014	0.000	0.000	0.000	0.000
540	A	585	LEU	0	-0.036	-0.022	29.357	0.004	0.004	0.000	0.000	0.000	0.000
541	A	586	ARG	1	0.895	0.964	31.942	0.017	0.017	0.000	0.000	0.000	0.000
542	A	587	LYS	1	0.902	0.939	29.448	0.012	0.012	0.000	0.000	0.000	0.000
543	A	588	ILE	0	-0.063	-0.001	32.655	0.003	0.003	0.000	0.000	0.000	0.000
544	A	589	SER	0	-0.004	-0.010	35.237	0.002	0.002	0.000	0.000	0.000	0.000
545	A	590	ASN	0	-0.071	-0.029	37.580	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	591	PRO	0	0.006	0.022	38.621	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)