FMO DATABASE

FMODB ID: 1N65Z

Calculation Name: 2I7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I7X

Chain ID: A

ChEMBL ID:

UniProt ID: Q12102

Base Structure: X-ray

Registration Date: 2023-09-22

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	499
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10305852.181378
FMO2-HF: Nuclear repulsion	10110256.876297
FMO2-HF: Total energy	-195595.305082
FMO2-MP2: Total energy	-196168.974594

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:1:MET)

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

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.
-28.557	-17.496	1.987	-5.091	-7.958	-0.05

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.019

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	3	TYR	0	0.059	0.051	3.591	-2.759	-0.735	0.478	-0.249	-2.253	-0.005
4	A	4	LYS	1	0.908	0.956	6.321	0.014	0.014	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.057	0.008	9.958	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.000	-0.017	12.724	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	7	CYS	0	0.005	0.025	16.457	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.021	-0.009	19.636	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.820	-0.911	22.289	0.182	0.182	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.792	-0.920	25.812	0.102	0.102	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.006	-0.003	28.785	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.084	-0.038	30.105	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.014	0.017	29.348	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.052	-0.019	27.579	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.054	-0.009	21.716	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.012	0.000	24.557	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.065	0.021	21.796	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.064	-0.008	16.608	0.054	0.054	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.003	0.002	14.507	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.035	-0.024	9.907	0.126	0.126	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.928	0.969	10.036	-0.209	-0.209	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.032	-0.003	5.716	0.404	0.404	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.844	-0.921	3.029	-12.563	-9.050	0.698	-2.132	-2.079	-0.021
24	A	24	ASN	0	-0.053	-0.032	5.769	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.000	-0.001	9.349	0.188	0.188	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.020	0.018	10.766	0.093	0.093	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.027	-0.010	11.747	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.003	-0.019	15.523	0.075	0.075	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.039	-0.034	14.940	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.738	-0.840	19.221	0.255	0.255	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.018	0.028	22.885	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.004	-0.001	24.665	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.006	-0.020	27.607	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.016	0.001	30.898	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.056	0.029	33.962	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.010	0.001	37.005	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.809	0.909	34.778	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.045	0.042	32.173	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.003	0.006	35.425	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.124	0.043	35.601	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.872	-0.957	35.107	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.027	-0.017	33.979	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.005	0.016	31.363	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.041	0.018	30.119	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.933	0.960	29.778	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.041	0.005	23.052	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.044	-0.001	22.645	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.930	-0.951	25.159	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.872	0.934	23.571	0.018	0.018	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.030	-0.010	20.215	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.047	0.015	20.496	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.078	-0.042	21.159	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.908	-0.949	16.383	-0.306	-0.306	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.101	-0.051	16.334	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.826	-0.906	14.636	-0.395	-0.395	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.017	-0.016	16.630	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.019	0.024	18.310	0.045	0.045	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.024	0.001	16.967	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.050	0.021	21.067	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.095	-0.074	22.021	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.033	-0.021	24.074	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.027	0.021	27.690	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.072	0.045	29.485	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.110	0.047	29.988	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.763	-0.888	28.404	0.201	0.201	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.170	-0.073	25.927	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.037	0.037	25.829	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.004	0.011	28.276	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.015	0.013	27.973	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.001	0.006	27.949	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.038	-0.010	29.295	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.004	0.023	31.111	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.010	-0.013	25.811	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.012	-0.009	29.470	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.013	-0.014	30.692	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.059	-0.044	31.746	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.025	0.001	27.439	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.049	0.029	28.431	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.014	-0.007	28.948	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.094	0.027	24.200	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.005	-0.012	24.624	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.031	-0.010	26.618	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.039	-0.012	25.176	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.766	0.886	19.397	0.175	0.175	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.007	0.019	21.411	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.013	0.009	21.108	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.034	0.018	21.949	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.011	-0.003	20.194	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.024	-0.013	23.528	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.002	0.064	25.498	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.065	0.032	27.690	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.006	-0.006	31.139	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.016	-0.004	27.264	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.033	0.028	29.079	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.009	-0.018	31.562	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.022	-0.016	34.072	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.070	0.027	32.314	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.818	0.973	33.213	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.034	-0.027	36.000	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.059	-0.046	33.496	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.006	-0.035	34.151	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.035	0.036	36.163	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.719	-0.820	39.830	0.056	0.056	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.030	-0.010	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.012	-0.039	33.131	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.014	0.012	39.608	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.003	-0.003	41.944	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.028	-0.011	40.347	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.012	0.002	42.311	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.014	0.013	38.329	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.009	0.007	40.536	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.031	0.004	43.277	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.012	0.003	46.897	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.044	-0.050	47.354	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.832	-0.921	48.739	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.078	-0.045	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.089	-0.026	44.252	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.870	0.929	39.725	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.046	-0.012	37.054	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.822	-0.935	40.897	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.011	0.000	40.835	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.951	-0.983	40.696	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.780	-0.895	37.872	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.053	-0.028	35.970	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.876	-0.926	35.907	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.096	0.051	35.289	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.037	0.002	32.270	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.039	-0.042	31.334	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.895	-0.933	32.409	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.114	-0.058	30.393	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.069	-0.011	26.712	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.009	-0.002	25.468	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.016	-0.012	26.725	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.055	-0.013	23.665	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.979	0.986	27.120	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.025	-0.054	25.582	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.052	-0.042	23.291	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.007	0.013	24.001	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.042	-0.016	17.734	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.017	0.016	19.073	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.866	-0.948	17.599	-0.243	-0.243	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.004	0.008	16.183	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.825	0.933	13.304	0.153	0.153	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.021	0.017	13.868	-0.126	-0.126	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.920	0.974	15.230	0.249	0.249	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.004	-0.013	12.932	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.883	-0.941	7.665	-2.100	-2.100	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.036	-0.021	9.338	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.016	-0.012	11.322	0.163	0.163	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.072	-0.028	12.466	0.036	0.036	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.022	0.011	14.048	0.103	0.103	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.001	0.008	16.662	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.046	0.039	19.096	0.050	0.050	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.029	0.000	19.086	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.024	0.011	23.634	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.013	0.007	24.875	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.021	0.010	26.421	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.064	-0.014	28.455	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	CYS	0	0.014	0.012	30.780	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.050	0.025	31.482	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.026	-0.019	30.085	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.001	-0.006	27.930	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.023	-0.030	23.346	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.044	-0.005	19.697	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.042	0.003	17.372	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.053	-0.016	14.671	0.117	0.117	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.026	0.017	11.031	-0.096	-0.096	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.075	-0.055	9.714	0.257	0.257	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.098	0.016	5.659	-0.111	-0.111	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.002	-0.001	7.360	0.350	0.350	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.052	-0.014	3.377	-1.665	-0.796	0.041	-0.362	-0.549	-0.003
172	A	172	GLU	-1	-0.827	-0.856	2.736	-3.896	0.118	0.742	-2.182	-2.574	-0.021
173	A	173	LYS	1	0.898	0.953	5.321	-1.659	-1.639	-0.001	0.000	-0.019	0.000
174	A	174	LEU	0	-0.009	-0.002	8.931	0.266	0.266	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.005	0.004	11.251	-0.215	-0.215	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.057	-0.049	14.968	0.054	0.054	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.023	-0.014	17.023	-0.073	-0.073	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.958	1.011	20.615	-0.267	-0.267	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.818	0.906	22.796	-0.270	-0.270	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.064	0.011	24.020	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.005	0.012	26.760	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.045	0.026	28.936	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.065	-0.032	29.835	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.905	0.958	33.164	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.809	-0.895	35.472	0.136	0.136	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.073	-0.049	37.811	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.071	0.012	37.355	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.019	0.032	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.005	-0.021	32.513	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.002	0.006	30.770	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.023	-0.003	25.858	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.022	-0.025	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.004	0.013	21.738	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.010	-0.005	23.668	0.018	0.018	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.713	-0.858	26.301	0.204	0.204	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.041	-0.025	29.168	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.108	-0.068	29.854	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.005	0.002	29.075	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.851	0.950	25.898	-0.172	-0.172	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.009	-0.014	21.006	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.027	0.012	19.876	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.018	0.017	20.145	0.043	0.043	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.007	0.004	16.393	0.048	0.048	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.039	-0.004	15.198	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.005	0.005	15.854	0.100	0.100	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.909	0.950	11.696	-0.696	-0.696	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.023	-0.020	10.763	0.110	0.110	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.021	0.000	6.211	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.002	-0.009	8.265	0.206	0.206	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.035	0.001	11.175	-0.119	-0.119	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.027	0.040	12.324	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.042	-0.045	15.923	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.060	-0.037	19.688	0.016	0.016	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.035	-0.044	22.784	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.720	-0.841	25.809	0.278	0.278	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.845	0.919	28.720	-0.223	-0.223	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.032	-0.004	27.837	0.015	0.015	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.050	0.041	32.212	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.007	-0.012	34.969	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.041	0.015	36.677	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.029	-0.005	37.698	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.041	0.000	39.182	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.097	0.039	38.723	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.960	0.979	40.516	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.944	0.972	43.517	-0.112	-0.112	0.000	0.000	0.000	0.000
226	A	226	ARG	1	1.015	1.013	36.432	-0.164	-0.164	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.030	-0.002	43.803	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.921	0.950	45.302	-0.093	-0.093	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.060	0.042	45.665	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.005	0.009	45.625	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.943	0.961	47.752	-0.087	-0.087	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.940	-0.972	50.622	0.077	0.077	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.001	-0.006	50.037	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.019	0.018	49.868	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.917	0.971	53.152	-0.069	-0.069	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.941	0.959	55.044	-0.076	-0.076	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.027	0.024	55.214	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.045	-0.017	55.741	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.033	-0.007	58.461	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.002	0.020	61.273	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.876	-0.946	63.838	0.043	0.043	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.024	-0.004	59.915	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.024	0.016	56.758	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.027	-0.009	51.273	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.000	0.004	49.765	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.021	-0.030	45.205	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.010	0.017	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.057	-0.031	40.852	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.804	-0.871	35.269	0.108	0.108	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.019	-0.026	38.918	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.003	0.007	34.455	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.021	0.003	34.989	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.833	0.908	35.920	-0.134	-0.134	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.007	0.025	38.752	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.060	0.023	38.187	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.820	-0.919	38.740	0.117	0.117	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.016	-0.011	40.764	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.023	0.021	43.831	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.043	0.012	43.441	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.047	-0.022	42.269	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.009	0.000	46.669	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	HIS	1	0.824	0.933	48.901	-0.062	-0.062	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.940	-0.982	48.569	0.068	0.068	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.043	0.002	50.561	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.011	-0.005	53.081	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.074	-0.041	54.142	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.923	-0.970	53.577	0.068	0.068	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.054	-0.007	56.641	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	GLN	0	0.052	0.012	60.561	0.002	0.002	0.000	0.000	0.000	0.000
270	A	277	VAL	0	-0.016	0.002	57.189	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	278	PRO	0	-0.034	-0.008	57.281	0.001	0.001	0.000	0.000	0.000	0.000
272	A	279	VAL	0	0.012	-0.001	50.643	0.002	0.002	0.000	0.000	0.000	0.000
273	A	280	LEU	0	-0.003	-0.015	52.885	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	ILE	0	-0.005	-0.002	46.924	0.004	0.004	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.003	0.010	48.714	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	283	SER	0	0.009	-0.028	43.438	0.004	0.004	0.000	0.000	0.000	0.000
277	A	284	TYR	0	0.076	0.039	43.964	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	285	ALA	0	0.033	0.038	42.090	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.878	0.922	44.203	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	287	GLY	0	0.034	0.004	46.213	0.004	0.004	0.000	0.000	0.000	0.000
281	A	288	ARG	1	0.872	0.933	42.124	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	289	THR	0	0.037	0.014	40.061	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.016	-0.010	41.777	0.003	0.003	0.000	0.000	0.000	0.000
284	A	291	THR	0	-0.050	-0.032	43.997	0.001	0.001	0.000	0.000	0.000	0.000
285	A	292	TYR	0	0.050	0.013	39.010	0.001	0.001	0.000	0.000	0.000	0.000
286	A	293	ALA	0	-0.002	-0.004	39.826	0.001	0.001	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.862	0.933	40.881	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	295	SER	0	-0.068	-0.016	40.469	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	296	MET	0	-0.014	0.008	36.429	0.002	0.002	0.000	0.000	0.000	0.000
290	A	297	LEU	0	0.039	0.002	37.610	0.008	0.008	0.000	0.000	0.000	0.000
291	A	298	GLU	-1	-0.967	-0.971	35.059	0.056	0.056	0.000	0.000	0.000	0.000
292	A	299	TRP	0	0.008	-0.001	29.057	0.010	0.010	0.000	0.000	0.000	0.000
293	A	300	LEU	0	-0.063	-0.017	34.359	0.011	0.011	0.000	0.000	0.000	0.000
294	A	301	SER	0	-0.055	-0.022	36.818	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	302	PRO	0	0.102	0.024	37.041	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	303	SER	0	-0.080	-0.038	40.319	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	304	LEU	0	0.039	0.041	41.284	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	305	LEU	0	0.062	0.014	40.261	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	306	LYS	1	1.029	1.017	43.945	-0.084	-0.084	0.000	0.000	0.000	0.000
300	A	307	THR	0	-0.141	-0.071	45.660	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.036	-0.046	46.202	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	309	GLU	-1	-0.906	-0.930	46.059	0.051	0.051	0.000	0.000	0.000	0.000
303	A	310	ASN	0	-0.054	-0.029	50.031	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.816	0.932	51.279	-0.061	-0.061	0.000	0.000	0.000	0.000
305	A	312	ASN	0	0.050	0.049	54.506	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	ASN	0	0.044	0.019	51.465	0.004	0.004	0.000	0.000	0.000	0.000
307	A	314	THR	0	-0.053	-0.045	51.558	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	315	SER	0	0.067	0.045	47.320	0.004	0.004	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.028	-0.010	44.466	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	PHE	0	-0.015	-0.017	41.154	0.003	0.003	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.864	-0.926	47.067	0.036	0.036	0.000	0.000	0.000	0.000
312	A	319	ILE	0	-0.033	-0.017	50.399	0.001	0.001	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.073	0.033	53.699	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	321	SER	0	0.006	0.006	56.231	0.000	0.000	0.000	0.000	0.000	0.000
315	A	322	ARG	1	0.868	0.934	55.224	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	323	ILE	0	-0.008	-0.002	49.945	0.000	0.000	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.865	0.948	53.494	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	325	ILE	0	0.024	0.018	49.800	0.003	0.003	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.049	-0.009	52.348	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	327	ALA	0	0.072	0.037	51.982	0.003	0.003	0.000	0.000	0.000	0.000
321	A	328	PRO	0	0.138	0.046	51.715	0.000	0.000	0.000	0.000	0.000	0.000
322	A	329	ASN	0	-0.018	-0.004	54.480	0.002	0.002	0.000	0.000	0.000	0.000
323	A	330	GLU	-1	-0.923	-0.975	56.786	0.028	0.028	0.000	0.000	0.000	0.000
324	A	331	LEU	0	-0.002	-0.019	54.298	0.000	0.000	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.035	-0.007	58.039	0.000	0.000	0.000	0.000	0.000	0.000
326	A	333	LYS	1	0.952	0.973	60.970	-0.027	-0.027	0.000	0.000	0.000	0.000
327	A	334	TYR	0	-0.023	0.006	59.059	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	335	PRO	0	0.010	-0.005	60.921	0.002	0.002	0.000	0.000	0.000	0.000
329	A	336	GLY	0	0.052	0.034	62.652	0.001	0.001	0.000	0.000	0.000	0.000
330	A	337	SER	0	-0.018	-0.022	60.073	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	LYS	1	0.843	0.903	56.651	-0.048	-0.048	0.000	0.000	0.000	0.000
332	A	339	ILE	0	0.005	0.026	50.964	0.002	0.002	0.000	0.000	0.000	0.000
333	A	340	CYS	0	-0.064	-0.023	51.658	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	341	PHE	0	0.029	0.024	45.272	0.003	0.003	0.000	0.000	0.000	0.000
335	A	342	VAL	0	-0.002	-0.001	46.737	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	343	SER	0	0.002	-0.042	42.143	0.008	0.008	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.824	-0.895	37.870	0.111	0.111	0.000	0.000	0.000	0.000
338	A	345	VAL	0	-0.009	-0.020	40.289	0.004	0.004	0.000	0.000	0.000	0.000
339	A	346	GLY	0	0.049	0.006	42.473	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	347	ALA	0	-0.007	0.012	44.636	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	348	LEU	0	-0.050	-0.011	45.588	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	349	ILE	0	-0.013	-0.014	44.790	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	350	ASN	0	0.047	0.041	47.823	0.003	0.003	0.000	0.000	0.000	0.000
344	A	351	GLU	-1	-0.817	-0.914	49.929	0.042	0.042	0.000	0.000	0.000	0.000
345	A	352	VAL	0	-0.063	-0.034	50.677	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	353	ILE	0	0.018	0.004	48.958	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	354	ILE	0	0.000	0.008	53.127	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	355	LYS	1	0.863	0.945	55.755	-0.040	-0.040	0.000	0.000	0.000	0.000
349	A	356	VAL	0	-0.070	-0.031	54.749	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	357	GLY	0	0.076	0.030	55.944	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	ASN	0	0.049	0.020	56.566	0.002	0.002	0.000	0.000	0.000	0.000
352	A	359	SER	0	-0.076	-0.031	59.832	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.836	-0.921	59.657	0.053	0.053	0.000	0.000	0.000	0.000
354	A	361	LYS	1	0.802	0.911	60.688	-0.041	-0.041	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.017	-0.011	55.166	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	363	THR	0	0.028	0.014	52.699	0.002	0.002	0.000	0.000	0.000	0.000
357	A	364	LEU	0	0.003	-0.016	48.399	0.000	0.000	0.000	0.000	0.000	0.000
358	A	365	ILE	0	-0.019	-0.001	46.577	0.003	0.003	0.000	0.000	0.000	0.000
359	A	366	LEU	0	0.026	0.013	44.188	0.001	0.001	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.006	-0.020	39.705	0.003	0.003	0.000	0.000	0.000	0.000
361	A	368	LYS	1	0.772	0.849	36.172	-0.120	-0.120	0.000	0.000	0.000	0.000
362	A	369	PRO	0	0.008	-0.007	36.781	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	370	SER	0	0.062	0.063	35.995	0.000	0.000	0.000	0.000	0.000	0.000
364	A	371	PHE	0	-0.056	-0.050	38.078	0.002	0.002	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.849	-0.932	33.429	0.139	0.139	0.000	0.000	0.000	0.000
366	A	373	CYS	0	-0.074	-0.025	36.963	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	374	ALA	0	0.022	0.001	39.188	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	375	SER	0	0.048	0.018	42.552	0.002	0.002	0.000	0.000	0.000	0.000
369	A	376	SER	0	-0.034	-0.045	43.565	0.001	0.001	0.000	0.000	0.000	0.000
370	A	377	LEU	0	0.004	0.000	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	378	ASP	-1	-0.754	-0.869	40.191	0.120	0.120	0.000	0.000	0.000	0.000
372	A	379	LYS	1	0.943	0.971	43.576	-0.075	-0.075	0.000	0.000	0.000	0.000
373	A	380	ILE	0	-0.031	-0.022	46.934	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	381	LEU	0	-0.063	-0.023	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.895	-0.948	44.618	0.100	0.100	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.046	-0.025	46.906	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	384	VAL	0	-0.027	-0.005	48.549	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	385	GLU	-1	-0.995	-1.003	43.333	0.123	0.123	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.073	-0.011	47.875	0.006	0.006	0.000	0.000	0.000	0.000
380	A	387	ASP	-1	-0.985	-0.990	50.218	0.075	0.075	0.000	0.000	0.000	0.000
381	A	388	GLU	-1	-1.043	-1.023	50.147	0.099	0.099	0.000	0.000	0.000	0.000
382	A	397	ASP	-1	-0.954	-0.991	46.787	0.112	0.112	0.000	0.000	0.000	0.000
383	A	398	GLY	0	0.050	0.029	49.655	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.866	0.914	50.454	-0.096	-0.096	0.000	0.000	0.000	0.000
385	A	400	SER	0	-0.012	-0.009	52.349	0.002	0.002	0.000	0.000	0.000	0.000
386	A	401	PHE	0	0.056	0.046	52.841	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	402	LEU	0	0.002	-0.004	54.759	0.000	0.000	0.000	0.000	0.000	0.000
388	A	403	CYS	0	-0.061	-0.019	54.472	0.002	0.002	0.000	0.000	0.000	0.000
389	A	404	ASP	-1	-0.888	-0.948	57.080	0.051	0.051	0.000	0.000	0.000	0.000
390	A	405	ASN	0	0.023	0.011	55.595	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	TYR	0	-0.012	0.007	57.415	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	407	ILE	0	-0.015	0.003	51.685	0.003	0.003	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.018	-0.010	52.053	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	409	ILE	0	-0.065	-0.031	50.487	0.004	0.004	0.000	0.000	0.000	0.000
395	A	410	ASP	-1	-0.857	-0.920	49.076	0.049	0.049	0.000	0.000	0.000	0.000
396	A	411	THR	0	-0.043	-0.037	50.956	0.002	0.002	0.000	0.000	0.000	0.000
397	A	412	ILE	0	-0.003	-0.002	48.384	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	413	LYS	1	0.920	0.964	52.998	-0.029	-0.029	0.000	0.000	0.000	0.000
399	A	414	GLU	-1	-0.890	-0.948	52.393	0.024	0.024	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.916	-0.942	55.766	0.019	0.019	0.000	0.000	0.000	0.000
401	A	416	PRO	0	-0.001	0.004	56.959	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	417	LEU	0	0.039	0.017	53.623	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	SER	0	0.027	0.018	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	419	LYN	0	-0.063	0.003	55.490	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	420	GLU	-1	-0.922	-1.006	55.711	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	421	GLU	-1	-0.956	-0.966	54.750	0.001	0.001	0.000	0.000	0.000	0.000
407	A	422	THR	0	-0.069	-0.024	53.079	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	626	ASN	0	0.026	0.010	52.600	0.000	0.000	0.000	0.000	0.000	0.000
409	A	627	PHE	0	-0.035	-0.034	48.465	0.002	0.002	0.000	0.000	0.000	0.000
410	A	628	ASP	-1	-0.799	-0.889	46.537	0.031	0.031	0.000	0.000	0.000	0.000
411	A	629	ASN	0	-0.086	-0.055	47.380	0.000	0.000	0.000	0.000	0.000	0.000
412	A	630	LEU	0	0.009	-0.011	44.219	0.003	0.003	0.000	0.000	0.000	0.000
413	A	631	ASP	-1	-0.801	-0.891	48.296	0.008	0.008	0.000	0.000	0.000	0.000
414	A	632	TYR	0	-0.055	-0.027	47.366	0.000	0.000	0.000	0.000	0.000	0.000
415	A	633	LEU	0	-0.036	-0.020	44.456	0.001	0.001	0.000	0.000	0.000	0.000
416	A	634	LYS	1	0.949	0.989	46.810	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	635	ILE	0	0.034	0.018	47.754	0.002	0.002	0.000	0.000	0.000	0.000
418	A	636	ASP	-1	-0.930	-0.949	51.097	0.002	0.002	0.000	0.000	0.000	0.000
419	A	637	LYS	1	0.905	0.922	54.622	0.001	0.001	0.000	0.000	0.000	0.000
420	A	638	THR	0	-0.047	-0.018	56.033	0.000	0.000	0.000	0.000	0.000	0.000
421	A	639	LEU	0	0.062	0.062	51.356	0.002	0.002	0.000	0.000	0.000	0.000
422	A	640	SER	0	-0.020	-0.039	53.446	0.000	0.000	0.000	0.000	0.000	0.000
423	A	641	LYS	1	0.926	0.981	51.861	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	642	ARG	1	0.872	0.924	45.797	-0.035	-0.035	0.000	0.000	0.000	0.000
425	A	643	THR	0	-0.047	-0.027	51.697	0.001	0.001	0.000	0.000	0.000	0.000
426	A	644	ILE	0	-0.006	-0.004	48.290	0.001	0.001	0.000	0.000	0.000	0.000
427	A	645	SER	0	-0.054	-0.020	52.738	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	646	THR	0	-0.002	-0.001	52.278	0.001	0.001	0.000	0.000	0.000	0.000
429	A	647	VAL	0	-0.004	0.001	54.527	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	648	ASN	0	-0.031	-0.030	55.522	0.004	0.004	0.000	0.000	0.000	0.000
431	A	649	VAL	0	0.003	0.003	55.702	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	650	GLN	0	0.010	0.005	57.031	0.001	0.001	0.000	0.000	0.000	0.000
433	A	651	LEU	0	-0.036	-0.029	52.884	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	652	LYS	1	0.986	0.990	57.450	-0.046	-0.046	0.000	0.000	0.000	0.000
435	A	653	CYS	0	-0.063	-0.002	54.599	0.000	0.000	0.000	0.000	0.000	0.000
436	A	654	SER	0	0.035	0.008	55.738	0.002	0.002	0.000	0.000	0.000	0.000
437	A	655	VAL	0	0.020	0.016	49.494	0.000	0.000	0.000	0.000	0.000	0.000
438	A	656	VAL	0	-0.046	-0.023	48.480	0.002	0.002	0.000	0.000	0.000	0.000
439	A	657	ILE	0	0.070	0.041	44.142	0.001	0.001	0.000	0.000	0.000	0.000
440	A	658	LEU	0	-0.041	-0.023	43.976	0.002	0.002	0.000	0.000	0.000	0.000
441	A	659	ASN	0	0.020	0.013	36.630	0.002	0.002	0.000	0.000	0.000	0.000
442	A	660	LEU	0	-0.046	-0.045	39.868	0.004	0.004	0.000	0.000	0.000	0.000
443	A	661	GLN	0	0.007	0.005	34.588	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	662	SER	0	-0.071	-0.024	34.180	0.004	0.004	0.000	0.000	0.000	0.000
445	A	663	LEU	0	0.005	-0.017	29.102	0.008	0.008	0.000	0.000	0.000	0.000
446	A	664	VAL	0	-0.011	0.003	27.105	-0.012	-0.012	0.000	0.000	0.000	0.000
447	A	665	ASP	-1	-0.860	-0.908	30.491	0.236	0.236	0.000	0.000	0.000	0.000
448	A	666	GLN	0	0.074	0.001	30.224	0.025	0.025	0.000	0.000	0.000	0.000
449	A	667	ARG	1	0.976	0.981	29.697	-0.206	-0.206	0.000	0.000	0.000	0.000
450	A	668	SER	0	0.017	0.000	29.718	0.019	0.019	0.000	0.000	0.000	0.000
451	A	669	ALA	0	0.042	0.038	25.809	0.020	0.020	0.000	0.000	0.000	0.000
452	A	670	SER	0	-0.029	-0.036	24.868	0.031	0.031	0.000	0.000	0.000	0.000
453	A	671	ILE	0	-0.063	-0.043	25.495	0.022	0.022	0.000	0.000	0.000	0.000
454	A	672	ILE	0	0.022	0.005	23.692	0.010	0.010	0.000	0.000	0.000	0.000
455	A	673	TRP	0	0.056	0.033	20.424	0.029	0.029	0.000	0.000	0.000	0.000
456	A	674	PRO	0	-0.027	-0.008	19.782	0.054	0.054	0.000	0.000	0.000	0.000
457	A	675	SER	0	-0.074	-0.029	20.495	0.018	0.018	0.000	0.000	0.000	0.000
458	A	676	LEU	0	0.008	0.020	16.860	-0.020	-0.020	0.000	0.000	0.000	0.000
459	A	677	LYS	1	0.908	0.963	15.487	-0.484	-0.484	0.000	0.000	0.000	0.000
460	A	678	SER	0	0.010	-0.015	13.350	0.192	0.192	0.000	0.000	0.000	0.000
461	A	679	ARG	1	0.976	0.980	9.908	-1.714	-1.714	0.000	0.000	0.000	0.000
462	A	680	LYS	1	0.969	0.998	8.466	-2.614	-2.614	0.000	0.000	0.000	0.000
463	A	681	ILE	0	0.015	0.020	13.544	0.013	0.013	0.000	0.000	0.000	0.000
464	A	682	VAL	0	-0.033	-0.029	12.902	-0.023	-0.023	0.000	0.000	0.000	0.000
465	A	683	LEU	0	-0.014	-0.001	16.085	-0.053	-0.053	0.000	0.000	0.000	0.000
466	A	684	SER	0	0.055	-0.001	19.251	0.016	0.016	0.000	0.000	0.000	0.000
467	A	685	ALA	0	-0.041	-0.042	20.681	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	686	PRO	0	0.075	0.053	23.176	0.024	0.024	0.000	0.000	0.000	0.000
469	A	687	LYS	1	0.974	0.951	22.378	-0.414	-0.414	0.000	0.000	0.000	0.000
470	A	688	GLN	0	-0.003	-0.005	25.761	0.008	0.008	0.000	0.000	0.000	0.000
471	A	689	ILE	0	0.036	0.044	26.339	-0.013	-0.013	0.000	0.000	0.000	0.000
472	A	690	GLN	0	-0.056	-0.020	23.362	0.012	0.012	0.000	0.000	0.000	0.000
473	A	691	ASN	0	0.085	0.025	26.650	0.008	0.008	0.000	0.000	0.000	0.000
474	A	692	GLU	-1	-0.828	-0.918	27.385	0.299	0.299	0.000	0.000	0.000	0.000
475	A	693	GLU	-1	-0.947	-0.966	28.292	0.266	0.266	0.000	0.000	0.000	0.000
476	A	694	ILE	0	-0.104	-0.054	25.263	0.018	0.018	0.000	0.000	0.000	0.000
477	A	695	THR	0	0.017	0.011	22.910	0.045	0.045	0.000	0.000	0.000	0.000
478	A	696	ALA	0	0.041	0.044	24.250	0.035	0.035	0.000	0.000	0.000	0.000
479	A	697	LYS	1	0.878	0.934	25.597	-0.315	-0.315	0.000	0.000	0.000	0.000
480	A	698	LEU	0	-0.008	0.000	21.189	0.002	0.002	0.000	0.000	0.000	0.000
481	A	699	ILE	0	0.058	0.025	21.284	0.028	0.028	0.000	0.000	0.000	0.000
482	A	700	LYS	1	0.902	0.968	22.368	-0.308	-0.308	0.000	0.000	0.000	0.000
483	A	701	LYS	1	0.783	0.905	23.079	-0.400	-0.400	0.000	0.000	0.000	0.000
484	A	702	ASN	0	-0.034	-0.043	17.870	0.015	0.015	0.000	0.000	0.000	0.000
485	A	703	ILE	0	-0.020	0.009	16.939	0.071	0.071	0.000	0.000	0.000	0.000
486	A	704	GLU	-1	-0.911	-0.955	13.151	1.228	1.228	0.000	0.000	0.000	0.000
487	A	705	VAL	0	-0.008	-0.015	16.133	0.074	0.074	0.000	0.000	0.000	0.000
488	A	706	VAL	0	-0.004	0.003	13.895	-0.042	-0.042	0.000	0.000	0.000	0.000
489	A	707	ASN	0	-0.045	-0.031	17.236	-0.040	-0.040	0.000	0.000	0.000	0.000
490	A	708	MET	0	0.004	0.011	16.125	0.037	0.037	0.000	0.000	0.000	0.000
491	A	709	PRO	0	-0.044	0.000	18.283	-0.046	-0.046	0.000	0.000	0.000	0.000
492	A	710	LEU	0	0.048	0.019	20.692	0.024	0.024	0.000	0.000	0.000	0.000
493	A	711	ASN	0	-0.062	-0.031	21.254	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	712	LYS	1	0.966	0.988	18.100	-0.365	-0.365	0.000	0.000	0.000	0.000
495	A	713	ILE	0	-0.009	-0.005	12.684	0.072	0.072	0.000	0.000	0.000	0.000
496	A	714	VAL	0	-0.037	-0.023	12.693	-0.025	-0.025	0.000	0.000	0.000	0.000
497	A	715	GLU	-1	-0.914	-0.961	7.891	0.705	0.705	0.000	0.000	0.000	0.000
498	A	716	PHE	0	-0.066	-0.025	7.668	-0.111	-0.111	0.000	0.000	0.000	0.000
499	A	717	SER	0	0.036	0.013	3.700	-0.636	-0.015	0.029	-0.166	-0.484	0.000

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