FMO DATABASE

FMODB ID: ZV1LN

Calculation Name: 3C98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C98

Chain ID: A

ChEMBL ID:

UniProt ID: P32851

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	OptHSide
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	556
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12041675.605138
FMO2-HF: Nuclear repulsion	11817073.490701
FMO2-HF: Total energy	-224602.114437
FMO2-MP2: Total energy	-225251.096836

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-41.244	-38.189	16.442	-8.041	-11.457	0.017

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.008

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	6	LEU	0	0.045	0.017	3.333	-3.108	-0.722	0.028	-1.182	-1.232	0.001
4	A	7	LYS	1	0.827	0.921	5.945	0.770	0.770	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.011	0.001	2.287	0.728	-0.416	3.905	-0.965	-1.796	-0.001
6	A	9	VAL	0	0.011	0.011	2.473	-1.908	-0.518	0.542	-0.437	-1.496	-0.003
7	A	10	VAL	0	0.007	-0.007	4.118	0.415	0.587	0.002	-0.034	-0.140	0.000
8	A	11	GLY	0	0.028	0.009	6.870	0.300	0.300	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.956	-0.984	2.833	-9.023	-6.631	0.500	-1.330	-1.562	-0.016
10	A	13	LYS	1	0.927	0.975	6.378	1.412	1.412	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.034	0.024	8.529	0.296	0.296	0.000	0.000	0.000	0.000
12	A	15	MET	0	0.006	-0.003	9.757	0.241	0.241	0.000	0.000	0.000	0.000
13	A	16	HIS	0	-0.113	-0.067	9.672	0.225	0.225	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.864	-0.926	11.480	-0.779	-0.779	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.059	-0.033	13.494	0.113	0.113	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.026	-0.017	14.843	0.076	0.076	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.847	0.904	11.815	0.818	0.818	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.933	0.994	16.205	0.505	0.505	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.006	-0.001	17.797	0.055	0.055	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.809	0.913	17.818	0.497	0.497	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.837	0.885	21.445	0.253	0.253	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.960	0.961	24.708	0.220	0.220	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.004	0.003	26.441	0.012	0.012	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.847	-0.890	26.949	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	28	TRP	0	-0.030	0.000	23.212	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.800	0.900	23.735	0.295	0.295	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.018	0.010	25.169	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.011	0.004	19.156	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	32	VAL	0	-0.012	-0.002	23.486	0.014	0.014	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.026	0.014	20.414	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.748	-0.823	22.994	-0.291	-0.291	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.042	0.014	22.688	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.040	0.024	18.848	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.056	-0.010	18.294	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.054	-0.017	17.976	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.889	0.914	18.544	0.291	0.291	0.000	0.000	0.000	0.000
37	A	40	MET	0	-0.042	0.014	13.459	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.016	0.000	13.682	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.006	-0.014	14.437	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.057	-0.030	12.982	0.024	0.024	0.000	0.000	0.000	0.000
41	A	44	CYS	0	-0.116	-0.060	9.328	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	45	CYS	0	-0.030	0.006	10.653	-0.115	-0.115	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.827	0.893	13.336	0.726	0.726	0.000	0.000	0.000	0.000
44	A	47	MET	0	0.030	-0.002	16.282	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.007	-0.018	17.523	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.802	-0.868	13.547	-0.731	-0.731	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.038	0.005	15.884	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	MET	0	-0.064	-0.019	17.647	0.033	0.033	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.046	-0.027	17.917	0.055	0.055	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.864	-0.932	15.286	-0.590	-0.590	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.029	0.020	18.709	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.009	0.016	19.756	0.028	0.028	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.002	-0.021	22.402	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.018	-0.004	24.937	0.013	0.013	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.007	0.003	21.777	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.865	-0.935	24.767	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.776	-0.885	26.051	-0.254	-0.254	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.019	-0.004	27.293	0.021	0.021	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.065	-0.042	28.017	0.029	0.029	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.879	0.940	29.237	0.228	0.228	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.924	0.952	33.282	0.126	0.126	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.828	0.908	30.089	0.204	0.204	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.949	-0.969	34.367	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	67	PRO	0	-0.058	-0.034	34.558	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	68	LEU	0	0.045	0.032	31.566	0.003	0.003	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.060	0.025	33.721	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.014	-0.010	35.208	0.002	0.002	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.007	0.012	29.767	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.822	-0.887	27.870	-0.225	-0.225	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.018	0.010	26.633	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.016	-0.018	20.295	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.004	-0.042	23.549	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.009	0.016	16.335	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.001	-0.004	20.684	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.028	0.000	21.618	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.013	0.009	22.729	0.013	0.013	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.004	-0.009	25.746	0.026	0.026	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.832	-0.942	28.194	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.898	0.951	30.601	0.179	0.179	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.034	-0.041	26.265	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.043	0.025	28.558	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	85	HIS	0	-0.012	-0.025	30.386	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.067	-0.025	31.029	0.011	0.011	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.029	0.016	28.119	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.011	0.002	31.343	0.006	0.006	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.040	-0.031	34.677	0.012	0.012	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.806	-0.851	31.761	-0.189	-0.189	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.022	-0.025	31.648	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.937	0.987	37.136	0.128	0.128	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.880	-0.946	40.086	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.003	-0.015	41.134	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.016	-0.012	41.787	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.040	-0.017	41.155	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.006	0.021	37.186	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.894	0.956	33.549	0.150	0.150	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.003	0.006	30.638	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.861	0.931	32.601	0.176	0.176	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.030	-0.032	30.130	0.008	0.008	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.017	0.026	27.912	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.007	0.014	23.230	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.010	0.004	23.797	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.014	-0.018	17.926	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.034	0.013	20.639	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.000	-0.019	17.888	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.872	-0.945	18.088	-0.342	-0.342	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.045	0.022	20.623	0.009	0.009	0.000	0.000	0.000	0.000
107	A	110	CYS	0	-0.074	-0.040	23.518	0.009	0.009	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.027	0.027	26.571	0.012	0.012	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.821	-0.919	29.729	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.027	-0.016	32.357	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.036	0.024	30.242	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.029	0.011	27.906	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.065	-0.057	31.770	0.007	0.007	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.902	-0.942	35.205	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.011	0.008	29.713	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	VAL	0	0.004	0.008	33.010	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.920	0.969	35.162	0.114	0.114	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.049	-0.011	35.683	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.892	0.916	37.610	0.108	0.108	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.038	0.021	33.216	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.023	0.025	33.374	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.913	0.961	34.074	0.118	0.118	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.032	-0.024	32.751	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.018	0.005	28.105	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.823	0.912	27.798	0.209	0.209	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.035	-0.028	21.866	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.004	-0.001	24.637	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.009	0.004	19.276	0.014	0.014	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.834	-0.908	19.638	-0.278	-0.278	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.030	-0.020	13.794	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.009	0.010	14.466	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.008	-0.007	10.578	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.034	0.012	14.520	0.011	0.011	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.003	-0.004	9.721	0.058	0.058	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.011	0.005	13.618	-0.094	-0.094	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.016	0.014	8.966	0.079	0.079	0.000	0.000	0.000	0.000
137	A	140	TYR	0	-0.046	-0.042	10.855	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.796	-0.869	10.645	-0.226	-0.226	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.056	-0.044	5.608	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.018	-0.035	7.132	0.087	0.087	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.006	0.016	9.422	0.115	0.115	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.010	-0.004	12.212	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.001	-0.012	13.752	0.102	0.102	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.014	-0.008	16.832	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.866	-0.920	19.137	-0.314	-0.314	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.003	0.006	21.028	0.011	0.011	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.055	0.014	24.453	0.018	0.018	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.922	-0.952	26.382	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.002	-0.013	26.891	0.010	0.010	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.006	-0.001	29.071	0.010	0.010	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.004	-0.013	30.486	0.009	0.009	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.024	-0.019	31.564	0.008	0.008	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.003	-0.006	27.131	0.004	0.004	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.030	0.013	30.448	0.005	0.005	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.005	0.012	35.538	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.010	-0.010	38.221	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	HIS	0	-0.018	0.006	41.103	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.911	0.947	34.438	0.094	0.094	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.003	0.010	37.491	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.021	-0.017	38.947	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	MET	0	-0.032	-0.015	36.875	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.852	0.928	33.057	0.045	0.045	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.000	-0.005	32.298	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	PRO	0	0.062	0.030	31.519	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.005	-0.004	28.092	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.012	-0.004	27.232	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.826	-0.890	26.694	-0.115	-0.115	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.928	0.959	23.848	0.194	0.194	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.045	-0.034	22.651	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.024	0.014	21.595	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.810	-0.887	21.458	-0.185	-0.185	0.000	0.000	0.000	0.000
172	A	175	GLN	0	-0.030	-0.022	18.665	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.025	-0.010	17.098	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.052	0.039	16.819	0.008	0.008	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.012	-0.010	15.229	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.039	-0.014	11.047	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	180	CYS	0	-0.027	-0.011	11.543	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.039	0.015	12.504	0.004	0.004	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.078	-0.041	8.593	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.037	-0.008	6.375	-0.221	-0.221	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.877	0.933	8.883	0.435	0.435	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.815	-0.887	9.921	0.655	0.655	0.000	0.000	0.000	0.000
183	A	186	TYR	0	-0.027	-0.053	13.080	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.015	0.002	15.390	0.033	0.033	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.026	0.016	17.688	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.002	-0.002	21.113	0.013	0.013	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.824	0.911	22.573	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.001	-0.006	24.393	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.799	0.869	26.811	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.034	0.001	29.186	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.889	-0.911	32.509	0.019	0.019	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.030	-0.009	31.180	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.951	0.958	32.541	0.027	0.027	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.799	-0.888	31.991	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	198	ASN	0	0.012	-0.010	28.375	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.019	0.011	28.222	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.038	-0.013	30.044	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.010	0.006	24.288	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.001	0.000	25.095	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	203	GLN	0	-0.057	-0.035	25.678	0.010	0.010	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.024	0.004	27.140	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.023	-0.014	20.848	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	206	GLN	0	-0.060	-0.036	22.692	0.003	0.003	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.846	-0.916	24.390	-0.054	-0.054	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.735	0.834	22.746	0.133	0.133	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.016	-0.008	17.902	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.836	-0.897	21.006	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.019	0.001	23.751	0.003	0.003	0.000	0.000	0.000	0.000
209	A	212	TYR	0	0.033	-0.001	18.457	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.840	0.925	19.146	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.078	-0.030	20.851	0.013	0.013	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.909	-0.942	21.447	-0.146	-0.146	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.867	-0.903	16.035	-0.152	-0.152	0.000	0.000	0.000	0.000
214	A	217	PRO	0	0.036	0.006	19.022	0.016	0.016	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.104	-0.064	16.484	0.026	0.026	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.032	-0.003	14.775	0.019	0.019	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.020	-0.018	14.192	0.021	0.021	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.928	-0.947	15.229	0.143	0.143	0.000	0.000	0.000	0.000
219	A	222	GLY	0	0.006	-0.011	14.603	0.060	0.060	0.000	0.000	0.000	0.000
220	A	223	PRO	0	-0.042	-0.032	15.718	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	224	ASP	-1	-0.890	-0.951	12.348	0.936	0.936	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.823	0.903	8.395	-0.456	-0.456	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.037	0.038	14.010	-0.072	-0.072	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.898	0.947	16.784	-0.544	-0.544	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.006	-0.007	13.145	0.029	0.029	0.000	0.000	0.000	0.000
226	A	229	GLN	0	0.011	0.003	16.061	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.014	0.016	16.960	0.012	0.012	0.000	0.000	0.000	0.000
228	A	231	LEU	0	0.001	-0.002	18.899	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.005	0.000	21.151	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.003	-0.010	23.485	0.012	0.012	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.723	-0.819	25.816	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.771	0.839	24.390	0.035	0.035	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.027	0.005	28.812	0.006	0.006	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.065	-0.032	24.525	0.008	0.008	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.735	-0.851	27.447	0.044	0.044	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.013	0.006	28.971	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	240	SER	0	0.014	0.002	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.024	-0.046	25.739	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	PRO	0	-0.019	-0.004	26.668	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.007	-0.006	27.962	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.031	0.008	29.092	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	245	HIS	1	0.805	0.893	28.972	0.011	0.011	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.812	-0.881	24.845	0.047	0.047	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.027	-0.004	26.446	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.026	0.003	20.999	0.008	0.008	0.000	0.000	0.000	0.000
246	A	249	PHE	0	0.015	-0.002	19.764	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	250	GLN	0	0.008	0.007	15.756	0.020	0.020	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.023	-0.025	20.504	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	252	MET	0	-0.028	0.012	22.719	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	SER	0	0.024	-0.019	23.056	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	254	TYR	0	-0.074	-0.073	19.605	0.000	0.000	0.000	0.000	0.000	0.000
252	A	255	ASP	-1	-0.825	-0.879	25.144	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.045	-0.025	28.033	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.017	0.000	27.139	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.004	0.015	29.063	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.059	-0.033	23.425	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.899	-0.944	26.336	-0.145	-0.145	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.052	-0.036	21.710	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.767	-0.846	19.095	-0.325	-0.325	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.015	0.005	21.198	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.013	-0.030	23.797	0.017	0.017	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.845	0.912	25.728	0.126	0.126	0.000	0.000	0.000	0.000
263	A	266	TYR	0	-0.017	-0.018	25.688	0.012	0.012	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.935	-0.969	30.989	-0.081	-0.081	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.019	0.010	30.711	0.007	0.007	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.016	0.006	33.349	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.029	0.012	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.040	-0.043	30.297	0.007	0.007	0.000	0.000	0.000	0.000
269	A	272	GLY	0	-0.021	-0.018	34.323	0.002	0.002	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.926	-0.958	37.246	-0.065	-0.065	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.020	-0.008	36.269	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	275	ARG	1	0.969	0.995	32.261	0.114	0.114	0.000	0.000	0.000	0.000
273	A	276	VAL	0	0.056	0.018	32.189	0.001	0.001	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.818	0.914	26.556	0.127	0.127	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.812	-0.904	26.952	-0.147	-0.147	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.063	-0.035	21.677	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	280	LEU	0	0.007	0.019	17.600	0.010	0.010	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.038	-0.015	18.483	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	ASP	-1	-0.748	-0.882	14.026	-0.516	-0.516	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.794	-0.911	8.743	-0.789	-0.789	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.838	-0.887	10.570	-0.721	-0.721	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.833	-0.926	12.871	-0.127	-0.127	0.000	0.000	0.000	0.000
283	A	286	ASP	-1	-0.868	-0.937	12.621	-0.223	-0.223	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.042	-0.018	13.942	0.050	0.050	0.000	0.000	0.000	0.000
285	A	288	TRP	0	0.026	0.018	14.870	0.062	0.062	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.014	-0.008	9.191	0.032	0.032	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.047	-0.012	12.874	0.060	0.060	0.000	0.000	0.000	0.000
288	A	291	LEU	0	-0.044	-0.033	14.803	0.038	0.038	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.795	0.903	9.730	0.282	0.282	0.000	0.000	0.000	0.000
290	A	293	HIS	0	0.044	0.003	13.165	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.827	0.942	17.844	-0.086	-0.086	0.000	0.000	0.000	0.000
292	A	295	HIS	0	0.069	0.016	20.318	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	296	ILE	0	0.054	0.016	23.936	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	297	ALA	0	-0.030	-0.011	26.138	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.865	-0.916	23.342	0.112	0.112	0.000	0.000	0.000	0.000
296	A	299	VAL	0	0.004	0.012	21.985	0.002	0.002	0.000	0.000	0.000	0.000
297	A	300	SER	0	0.067	0.026	24.290	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	301	GLN	0	-0.050	-0.038	26.834	0.002	0.002	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.803	-0.878	20.833	0.110	0.110	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.038	0.020	22.039	0.002	0.002	0.000	0.000	0.000	0.000
301	A	304	THR	0	-0.029	-0.020	23.984	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.817	0.902	21.341	-0.115	-0.115	0.000	0.000	0.000	0.000
303	A	306	SER	0	0.045	0.036	21.308	0.001	0.001	0.000	0.000	0.000	0.000
304	A	307	LEU	0	0.022	0.021	23.585	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.935	0.960	25.899	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	309	ASP	-1	-0.921	-0.949	23.748	0.066	0.066	0.000	0.000	0.000	0.000
307	A	310	PHE	0	0.090	0.039	22.391	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	311	SER	0	-0.041	-0.050	25.260	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.089	-0.038	28.577	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	313	SER	0	0.026	0.024	24.723	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.811	0.910	23.503	0.050	0.050	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.889	0.947	29.122	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	316	MET	0	-0.020	0.004	28.675	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	MET	0	0.017	0.003	33.079	0.000	0.000	0.000	0.000	0.000	0.000
315	A	325	ARG	1	0.916	0.927	31.493	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.792	-0.861	31.625	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	327	LEU	0	-0.052	-0.028	32.911	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	328	SER	0	0.009	0.006	30.973	0.002	0.002	0.000	0.000	0.000	0.000
319	A	329	GLN	0	0.030	0.003	32.325	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	330	MET	0	-0.038	-0.029	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	331	LEU	0	0.042	0.014	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	332	LYS	1	0.862	0.938	31.872	0.061	0.061	0.000	0.000	0.000	0.000
323	A	333	LYS	1	0.885	0.967	34.599	0.025	0.025	0.000	0.000	0.000	0.000
324	A	334	MET	0	-0.021	-0.005	31.048	0.002	0.002	0.000	0.000	0.000	0.000
325	A	335	PRO	0	0.069	0.040	30.265	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	336	GLN	0	0.021	0.003	28.133	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	337	TYR	0	0.007	0.003	25.004	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	338	GLN	0	0.015	0.009	25.172	0.003	0.003	0.000	0.000	0.000	0.000
329	A	339	LYS	1	0.993	0.989	17.676	0.293	0.293	0.000	0.000	0.000	0.000
330	A	340	GLU	-1	-0.771	-0.898	20.700	-0.109	-0.109	0.000	0.000	0.000	0.000
331	A	341	LEU	0	-0.005	-0.007	22.182	0.007	0.007	0.000	0.000	0.000	0.000
332	A	342	SER	0	0.022	0.015	24.151	0.006	0.006	0.000	0.000	0.000	0.000
333	A	343	LYS	1	0.815	0.906	16.459	0.262	0.262	0.000	0.000	0.000	0.000
334	A	344	TYR	0	0.020	-0.002	21.795	0.000	0.000	0.000	0.000	0.000	0.000
335	A	345	SER	0	-0.043	-0.013	24.263	0.006	0.006	0.000	0.000	0.000	0.000
336	A	346	THR	0	0.066	0.033	22.443	0.002	0.002	0.000	0.000	0.000	0.000
337	A	347	HIS	0	0.014	-0.016	19.088	0.021	0.021	0.000	0.000	0.000	0.000
338	A	348	LEU	0	-0.069	-0.028	23.967	0.014	0.014	0.000	0.000	0.000	0.000
339	A	349	HIS	0	0.019	0.005	27.336	0.007	0.007	0.000	0.000	0.000	0.000
340	A	350	LEU	0	0.039	0.039	22.709	0.005	0.005	0.000	0.000	0.000	0.000
341	A	351	ALA	0	0.009	0.004	25.899	0.005	0.005	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.881	-0.929	27.431	-0.034	-0.034	0.000	0.000	0.000	0.000
343	A	353	ASP	-1	-0.744	-0.866	29.690	-0.063	-0.063	0.000	0.000	0.000	0.000
344	A	354	CYS	0	-0.037	-0.003	27.144	0.001	0.001	0.000	0.000	0.000	0.000
345	A	355	MET	0	-0.020	-0.018	29.856	0.006	0.006	0.000	0.000	0.000	0.000
346	A	356	LYS	1	0.759	0.873	32.465	0.052	0.052	0.000	0.000	0.000	0.000
347	A	357	HIS	0	-0.039	-0.026	32.487	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	358	TYR	0	-0.086	-0.053	32.351	0.003	0.003	0.000	0.000	0.000	0.000
349	A	359	GLN	0	-0.001	-0.012	34.379	0.005	0.005	0.000	0.000	0.000	0.000
350	A	360	GLY	0	0.031	0.022	37.581	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	361	THR	0	-0.011	-0.019	39.325	0.004	0.004	0.000	0.000	0.000	0.000
352	A	362	VAL	0	0.054	0.022	32.930	0.003	0.003	0.000	0.000	0.000	0.000
353	A	363	ASP	-1	-0.838	-0.887	35.888	0.016	0.016	0.000	0.000	0.000	0.000
354	A	364	LYS	1	0.857	0.928	37.150	0.009	0.009	0.000	0.000	0.000	0.000
355	A	365	LEU	0	-0.006	-0.008	36.527	0.003	0.003	0.000	0.000	0.000	0.000
356	A	366	CYS	0	0.026	0.020	33.328	0.002	0.002	0.000	0.000	0.000	0.000
357	A	367	ARG	1	0.909	0.954	35.242	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	368	VAL	0	0.002	0.007	37.927	0.003	0.003	0.000	0.000	0.000	0.000
359	A	369	GLU	-1	-0.807	-0.896	33.541	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	370	GLN	0	0.036	0.019	30.562	0.010	0.010	0.000	0.000	0.000	0.000
361	A	371	ASP	-1	-0.813	-0.898	34.945	0.040	0.040	0.000	0.000	0.000	0.000
362	A	372	LEU	0	-0.095	-0.046	37.678	0.001	0.001	0.000	0.000	0.000	0.000
363	A	373	ALA	0	-0.015	-0.010	32.778	0.001	0.001	0.000	0.000	0.000	0.000
364	A	374	MET	0	0.000	0.026	31.953	0.004	0.004	0.000	0.000	0.000	0.000
365	A	375	GLY	0	-0.051	-0.013	35.463	0.003	0.003	0.000	0.000	0.000	0.000
366	A	376	THR	0	-0.046	-0.041	37.489	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	ASP	-1	-0.745	-0.875	38.587	0.045	0.045	0.000	0.000	0.000	0.000
368	A	378	ALA	0	-0.059	-0.037	37.397	0.004	0.004	0.000	0.000	0.000	0.000
369	A	379	GLU	-1	-0.913	-0.958	37.846	0.057	0.057	0.000	0.000	0.000	0.000
370	A	380	GLY	0	-0.027	0.005	38.652	0.003	0.003	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-0.889	-0.937	39.388	0.044	0.044	0.000	0.000	0.000	0.000
372	A	382	LYS	1	0.922	0.955	42.351	-0.048	-0.048	0.000	0.000	0.000	0.000
373	A	383	ILE	0	0.016	0.020	41.164	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	384	LYS	1	0.742	0.855	44.161	-0.040	-0.040	0.000	0.000	0.000	0.000
375	A	385	ASP	-1	-0.920	-0.974	47.813	0.014	0.014	0.000	0.000	0.000	0.000
376	A	386	PRO	0	0.031	0.006	43.598	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	387	MET	0	0.012	0.015	45.648	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	388	ARG	1	0.943	0.973	47.964	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	389	ALA	0	0.014	0.010	44.524	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	390	ILE	0	0.007	0.012	43.039	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	391	VAL	0	0.022	0.006	45.372	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	392	PRO	0	-0.008	-0.012	47.889	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	393	ILE	0	-0.003	0.006	41.779	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.005	-0.002	43.836	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	395	LEU	0	0.003	0.006	46.591	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	396	ASP	-1	-0.834	-0.903	45.944	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	397	ALA	0	0.005	-0.004	46.676	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	398	ASN	0	-0.063	-0.031	45.149	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	399	VAL	0	-0.055	-0.014	40.967	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	400	SER	0	0.020	-0.015	38.459	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	401	THR	0	0.057	0.010	41.278	0.004	0.004	0.000	0.000	0.000	0.000
392	A	402	TYR	0	-0.005	-0.038	35.410	0.005	0.005	0.000	0.000	0.000	0.000
393	A	403	ASP	-1	-0.820	-0.888	36.092	-0.028	-0.028	0.000	0.000	0.000	0.000
394	A	404	LYS	1	0.794	0.892	38.294	0.023	0.023	0.000	0.000	0.000	0.000
395	A	405	ILE	0	0.004	0.001	38.120	0.004	0.004	0.000	0.000	0.000	0.000
396	A	406	ARG	1	0.787	0.866	30.703	0.034	0.034	0.000	0.000	0.000	0.000
397	A	407	ILE	0	-0.014	-0.002	36.932	0.005	0.005	0.000	0.000	0.000	0.000
398	A	408	ILE	0	-0.015	-0.010	39.340	0.004	0.004	0.000	0.000	0.000	0.000
399	A	409	LEU	0	0.017	0.008	35.925	0.003	0.003	0.000	0.000	0.000	0.000
400	A	410	LEU	0	0.054	0.033	33.372	0.004	0.004	0.000	0.000	0.000	0.000
401	A	411	TYR	0	0.003	0.002	37.438	0.007	0.007	0.000	0.000	0.000	0.000
402	A	412	ILE	0	0.007	0.002	40.710	0.003	0.003	0.000	0.000	0.000	0.000
403	A	413	PHE	0	0.052	0.029	34.440	0.002	0.002	0.000	0.000	0.000	0.000
404	A	414	LEU	0	-0.054	0.009	38.428	0.005	0.005	0.000	0.000	0.000	0.000
405	A	415	LYS	1	0.921	0.952	39.800	-0.015	-0.015	0.000	0.000	0.000	0.000
406	A	416	ASN	0	-0.042	-0.012	39.493	0.003	0.003	0.000	0.000	0.000	0.000
407	A	417	GLY	0	0.030	0.029	41.514	0.000	0.000	0.000	0.000	0.000	0.000
408	A	418	ILE	0	-0.052	-0.041	43.656	0.003	0.003	0.000	0.000	0.000	0.000
409	A	419	THR	0	0.030	0.015	46.888	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.786	-0.901	50.040	-0.013	-0.013	0.000	0.000	0.000	0.000
411	A	421	GLU	-1	-0.986	-0.977	51.253	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	422	ASN	0	-0.011	-0.027	49.761	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	423	LEU	0	0.013	0.004	45.273	0.000	0.000	0.000	0.000	0.000	0.000
414	A	424	ASN	0	-0.010	-0.019	48.738	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	425	LYS	1	0.881	0.953	51.485	0.004	0.004	0.000	0.000	0.000	0.000
416	A	426	LEU	0	-0.017	-0.013	45.486	0.000	0.000	0.000	0.000	0.000	0.000
417	A	427	ILE	0	0.034	0.016	46.473	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	428	GLN	0	0.003	0.010	48.806	0.000	0.000	0.000	0.000	0.000	0.000
419	A	429	HIS	0	-0.040	-0.026	50.108	0.000	0.000	0.000	0.000	0.000	0.000
420	A	430	ALA	0	-0.004	0.003	46.041	0.000	0.000	0.000	0.000	0.000	0.000
421	A	431	GLN	0	-0.094	-0.042	48.018	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	432	ILE	0	0.006	0.016	44.319	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	433	PRO	0	0.025	0.009	45.679	0.002	0.002	0.000	0.000	0.000	0.000
424	A	434	PRO	0	0.045	0.015	46.707	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	435	GLU	-1	-0.808	-0.899	43.370	-0.055	-0.055	0.000	0.000	0.000	0.000
426	A	436	ASP	-1	-0.798	-0.913	42.091	-0.048	-0.048	0.000	0.000	0.000	0.000
427	A	437	SER	0	-0.043	-0.025	42.238	0.001	0.001	0.000	0.000	0.000	0.000
428	A	438	GLU	-1	-0.800	-0.903	43.749	-0.032	-0.032	0.000	0.000	0.000	0.000
429	A	439	ILE	0	-0.037	-0.006	37.617	0.000	0.000	0.000	0.000	0.000	0.000
430	A	440	ILE	0	-0.029	-0.024	39.400	0.001	0.001	0.000	0.000	0.000	0.000
431	A	441	THR	0	0.025	0.007	40.825	0.002	0.002	0.000	0.000	0.000	0.000
432	A	442	ASN	0	0.009	-0.009	39.470	0.001	0.001	0.000	0.000	0.000	0.000
433	A	443	MET	0	0.009	0.010	33.839	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	444	ALA	0	-0.003	-0.010	37.369	0.002	0.002	0.000	0.000	0.000	0.000
435	A	445	HIS	0	-0.049	-0.008	37.989	0.004	0.004	0.000	0.000	0.000	0.000
436	A	446	LEU	0	-0.091	-0.044	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	447	GLY	0	-0.008	0.002	34.573	0.003	0.003	0.000	0.000	0.000	0.000
438	A	448	VAL	0	-0.053	-0.009	34.657	0.007	0.007	0.000	0.000	0.000	0.000
439	A	449	PRO	0	-0.025	-0.012	37.456	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	450	ILE	0	0.027	0.012	38.856	0.002	0.002	0.000	0.000	0.000	0.000
441	A	451	VAL	0	0.047	0.026	42.541	0.003	0.003	0.000	0.000	0.000	0.000
442	A	452	THR	0	-0.084	-0.057	45.114	0.001	0.001	0.000	0.000	0.000	0.000
443	A	453	ASP	-1	-0.802	-0.900	47.878	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	454	SER	0	-0.064	-0.023	50.435	0.001	0.001	0.000	0.000	0.000	0.000
445	A	455	THR	0	0.025	-0.020	50.014	0.000	0.000	0.000	0.000	0.000	0.000
446	A	456	LEU	0	-0.010	-0.001	49.776	0.002	0.002	0.000	0.000	0.000	0.000
447	A	457	ARG	1	0.967	0.979	45.803	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	458	ARG	1	0.826	0.935	44.939	-0.016	-0.016	0.000	0.000	0.000	0.000
449	A	459	ARG	1	0.860	0.901	37.804	-0.024	-0.024	0.000	0.000	0.000	0.000
450	A	460	SER	0	-0.001	0.003	41.418	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	461	LYS	1	0.879	0.931	36.054	-0.035	-0.035	0.000	0.000	0.000	0.000
452	A	462	PRO	0	-0.021	-0.019	33.483	0.003	0.003	0.000	0.000	0.000	0.000
453	A	463	GLU	-1	-0.965	-0.968	34.411	0.084	0.084	0.000	0.000	0.000	0.000
454	A	464	ARG	1	0.716	0.827	27.247	-0.090	-0.090	0.000	0.000	0.000	0.000
455	A	465	LYS	1	0.829	0.901	24.653	-0.213	-0.213	0.000	0.000	0.000	0.000
456	A	466	GLU	-1	-0.922	-0.956	30.092	0.125	0.125	0.000	0.000	0.000	0.000
457	A	467	ARG	1	0.862	0.913	27.537	-0.127	-0.127	0.000	0.000	0.000	0.000
458	A	468	ILE	0	-0.001	-0.008	26.020	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	469	SER	0	-0.022	-0.015	27.915	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	470	GLU	-1	-0.844	-0.899	24.887	0.167	0.167	0.000	0.000	0.000	0.000
461	A	471	GLN	0	-0.037	-0.014	27.877	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	472	THR	0	-0.008	0.001	27.653	0.002	0.002	0.000	0.000	0.000	0.000
463	A	473	TYR	0	-0.027	-0.040	25.925	-0.011	-0.011	0.000	0.000	0.000	0.000
464	A	474	GLN	0	0.031	0.007	30.302	-0.005	-0.005	0.000	0.000	0.000	0.000
465	A	475	LEU	0	-0.011	-0.014	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	476	SER	0	-0.056	-0.034	27.192	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	477	ARG	1	0.885	0.934	28.340	-0.042	-0.042	0.000	0.000	0.000	0.000
468	A	478	TRP	0	-0.021	-0.010	27.349	0.009	0.009	0.000	0.000	0.000	0.000
469	A	479	THR	0	-0.006	-0.004	24.175	0.006	0.006	0.000	0.000	0.000	0.000
470	A	480	PRO	0	0.007	0.013	23.050	0.000	0.000	0.000	0.000	0.000	0.000
471	A	481	ILE	0	0.059	0.019	25.091	0.016	0.016	0.000	0.000	0.000	0.000
472	A	482	ILE	0	0.000	-0.005	20.586	0.012	0.012	0.000	0.000	0.000	0.000
473	A	483	LYS	1	0.892	0.937	20.388	-0.195	-0.195	0.000	0.000	0.000	0.000
474	A	484	ASP	-1	-0.736	-0.835	22.182	0.146	0.146	0.000	0.000	0.000	0.000
475	A	485	ILE	0	-0.010	-0.002	23.189	0.012	0.012	0.000	0.000	0.000	0.000
476	A	486	MET	0	-0.054	-0.023	17.968	0.017	0.017	0.000	0.000	0.000	0.000
477	A	487	GLU	-1	-0.877	-0.946	20.298	0.279	0.279	0.000	0.000	0.000	0.000
478	A	488	ASP	-1	-0.820	-0.901	21.829	0.187	0.187	0.000	0.000	0.000	0.000
479	A	489	THR	0	-0.066	-0.042	20.257	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	490	ILE	0	-0.055	-0.017	16.798	0.016	0.016	0.000	0.000	0.000	0.000
481	A	491	GLU	-1	-0.898	-0.922	20.565	0.274	0.274	0.000	0.000	0.000	0.000
482	A	492	ASP	-1	-0.985	-0.986	23.454	0.175	0.175	0.000	0.000	0.000	0.000
483	A	493	LYS	1	0.862	0.913	25.249	-0.231	-0.231	0.000	0.000	0.000	0.000
484	A	494	LEU	0	-0.011	0.016	24.824	-0.016	-0.016	0.000	0.000	0.000	0.000
485	A	495	ASP	-1	-0.778	-0.872	27.812	0.083	0.083	0.000	0.000	0.000	0.000
486	A	496	THR	0	0.010	-0.018	29.128	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	497	LYS	1	0.810	0.914	31.164	-0.079	-0.079	0.000	0.000	0.000	0.000
488	A	498	HIS	0	-0.020	-0.027	31.960	-0.015	-0.015	0.000	0.000	0.000	0.000
489	A	499	TYR	0	0.013	0.010	27.172	-0.012	-0.012	0.000	0.000	0.000	0.000
490	A	500	PRO	0	0.013	0.025	28.223	0.014	0.014	0.000	0.000	0.000	0.000
491	A	501	TYR	0	0.025	-0.004	23.961	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	502	ILE	0	0.029	0.007	26.011	-0.008	-0.008	0.000	0.000	0.000	0.000
493	A	503	SER	0	0.001	0.021	27.791	0.000	0.000	0.000	0.000	0.000	0.000
494	A	504	THR	0	-0.003	-0.013	28.508	0.003	0.003	0.000	0.000	0.000	0.000
495	A	505	ARG	1	0.947	0.993	27.426	-0.117	-0.117	0.000	0.000	0.000	0.000
496	A	532	ARG	1	0.945	0.945	2.098	-30.476	-32.617	11.465	-4.093	-5.231	0.036
497	A	533	SER	0	-0.136	-0.111	5.815	-0.278	-0.278	0.000	0.000	0.000	0.000
498	A	534	GLY	0	0.085	0.040	7.544	-0.176	-0.176	0.000	0.000	0.000	0.000
499	A	535	PRO	0	-0.056	-0.003	10.560	-0.051	-0.051	0.000	0.000	0.000	0.000
500	A	536	ARG	1	0.869	0.914	5.722	-1.448	-1.448	0.000	0.000	0.000	0.000
501	A	537	LEU	0	-0.028	-0.007	12.432	-0.105	-0.105	0.000	0.000	0.000	0.000
502	A	538	ILE	0	-0.003	-0.011	12.299	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	539	ILE	0	0.025	0.003	15.423	-0.017	-0.017	0.000	0.000	0.000	0.000
504	A	540	PHE	0	0.023	0.024	17.802	-0.044	-0.044	0.000	0.000	0.000	0.000
505	A	541	ILE	0	-0.007	0.006	20.205	0.019	0.019	0.000	0.000	0.000	0.000
506	A	542	LEU	0	0.005	0.022	23.426	-0.026	-0.026	0.000	0.000	0.000	0.000
507	A	543	GLY	0	0.041	0.005	25.956	0.012	0.012	0.000	0.000	0.000	0.000
508	A	544	GLY	0	-0.014	-0.003	24.014	0.005	0.005	0.000	0.000	0.000	0.000
509	A	545	VAL	0	0.030	0.011	19.130	0.018	0.018	0.000	0.000	0.000	0.000
510	A	546	SER	0	0.008	-0.008	22.090	-0.021	-0.021	0.000	0.000	0.000	0.000
511	A	547	LEU	0	0.075	0.012	19.349	0.012	0.012	0.000	0.000	0.000	0.000
512	A	548	ASN	0	-0.050	-0.025	19.349	0.000	0.000	0.000	0.000	0.000	0.000
513	A	549	GLU	-1	-0.717	-0.824	20.365	0.018	0.018	0.000	0.000	0.000	0.000
514	A	550	MET	0	-0.028	-0.001	15.614	0.021	0.021	0.000	0.000	0.000	0.000
515	A	551	ARG	1	0.840	0.901	15.251	-0.051	-0.051	0.000	0.000	0.000	0.000
516	A	552	CYS	0	-0.023	-0.013	16.159	0.047	0.047	0.000	0.000	0.000	0.000
517	A	553	ALA	0	0.030	0.024	13.578	0.050	0.050	0.000	0.000	0.000	0.000
518	A	554	TYR	0	-0.018	-0.027	8.966	0.096	0.096	0.000	0.000	0.000	0.000
519	A	555	GLU	-1	-0.826	-0.900	12.858	0.277	0.277	0.000	0.000	0.000	0.000
520	A	556	VAL	0	0.026	0.009	15.977	0.049	0.049	0.000	0.000	0.000	0.000
521	A	557	THR	0	-0.047	-0.029	9.370	0.072	0.072	0.000	0.000	0.000	0.000
522	A	558	GLN	0	-0.053	-0.035	9.283	0.110	0.110	0.000	0.000	0.000	0.000
523	A	559	ALA	0	-0.020	0.012	13.291	0.012	0.012	0.000	0.000	0.000	0.000
524	A	560	ASN	0	0.011	0.003	15.350	0.086	0.086	0.000	0.000	0.000	0.000
525	A	561	GLY	0	0.026	0.017	13.477	-0.033	-0.033	0.000	0.000	0.000	0.000
526	A	562	LYS	1	0.887	0.934	12.617	-0.454	-0.454	0.000	0.000	0.000	0.000
527	A	563	TRP	0	-0.027	-0.008	12.113	0.103	0.103	0.000	0.000	0.000	0.000
528	A	564	GLU	-1	-0.793	-0.844	6.509	2.256	2.256	0.000	0.000	0.000	0.000
529	A	565	VAL	0	-0.032	-0.018	10.944	-0.141	-0.141	0.000	0.000	0.000	0.000
530	A	566	LEU	0	-0.008	0.023	8.622	-0.078	-0.078	0.000	0.000	0.000	0.000
531	A	567	ILE	0	0.022	0.016	12.640	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	568	GLY	0	0.070	0.016	15.036	-0.074	-0.074	0.000	0.000	0.000	0.000
533	A	569	SER	0	-0.051	-0.036	17.281	0.040	0.040	0.000	0.000	0.000	0.000
534	A	570	THR	0	0.032	-0.007	19.644	-0.032	-0.032	0.000	0.000	0.000	0.000
535	A	571	HIS	0	-0.007	0.014	21.372	-0.032	-0.032	0.000	0.000	0.000	0.000
536	A	572	ILE	0	0.068	0.035	17.734	0.018	0.018	0.000	0.000	0.000	0.000
537	A	573	LEU	0	-0.072	-0.026	21.789	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	574	THR	0	0.046	0.014	24.037	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	575	PRO	0	0.056	0.028	26.689	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	576	GLN	0	-0.023	-0.012	29.944	0.004	0.004	0.000	0.000	0.000	0.000
541	A	577	LYS	1	0.944	0.977	24.779	0.160	0.160	0.000	0.000	0.000	0.000
542	A	578	LEU	0	-0.012	0.001	29.405	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	579	LEU	0	0.006	-0.001	30.983	0.003	0.003	0.000	0.000	0.000	0.000
544	A	580	ASP	-1	-0.787	-0.871	33.276	-0.080	-0.080	0.000	0.000	0.000	0.000
545	A	581	THR	0	-0.117	-0.071	30.836	0.000	0.000	0.000	0.000	0.000	0.000
546	A	582	LEU	0	0.013	0.002	34.108	0.001	0.001	0.000	0.000	0.000	0.000
547	A	583	LYS	1	0.819	0.922	36.493	0.058	0.058	0.000	0.000	0.000	0.000
548	A	584	LYS	1	0.941	0.968	33.595	0.100	0.100	0.000	0.000	0.000	0.000
549	A	585	LEU	0	0.013	0.023	34.963	0.000	0.000	0.000	0.000	0.000	0.000
550	A	586	ASN	0	-0.051	-0.009	38.720	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	587	LYS	1	0.844	0.913	40.972	0.060	0.060	0.000	0.000	0.000	0.000
552	A	588	THR	0	0.024	0.005	42.767	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	589	ASP	-1	-0.891	-0.935	39.078	-0.083	-0.083	0.000	0.000	0.000	0.000
554	A	590	GLU	-1	-0.973	-0.995	41.112	-0.070	-0.070	0.000	0.000	0.000	0.000
555	A	591	GLU	-1	-0.990	-0.969	42.763	-0.074	-0.074	0.000	0.000	0.000	0.000
556	A	592	ILE	0	-0.081	-0.050	38.264	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)