FMO DATABASE

FMODB ID: 89NGY

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	499
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10320526.730844
FMO2-HF: Nuclear repulsion	10124925.477202
FMO2-HF: Total energy	-195601.253642
FMO2-MP2: Total energy	-196174.500995

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.
-38.066	-32.599	14.834	-9.621	-10.681	-0.087

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 : -0.003 / q_NPA : 0.007

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	0.027	0.021	3.177	-6.087	-3.076	0.047	-1.335	-1.724	0.002
4	A	4	LYS	1	0.816	0.894	5.912	1.760	1.760	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.022	-0.035	9.280	-0.108	-0.108	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.014	-0.003	12.360	0.120	0.120	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.038	0.013	16.199	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.022	-0.004	19.098	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.800	-0.916	21.834	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.773	-0.879	25.527	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.013	-0.005	28.186	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.055	-0.039	29.597	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.001	0.013	28.865	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.085	-0.057	26.738	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.009	-0.013	20.807	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.030	0.006	23.916	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.052	0.021	22.017	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.051	-0.008	16.718	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.040	0.020	14.213	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.027	-0.016	9.874	0.058	0.058	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.856	0.915	9.317	0.954	0.954	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.036	-0.001	5.376	0.095	0.095	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.841	-0.923	2.585	-14.304	-12.738	3.293	-2.094	-2.765	-0.029
24	A	24	ASN	0	-0.090	-0.046	5.193	0.977	1.052	-0.001	-0.003	-0.072	0.000
25	A	25	VAL	0	0.003	0.002	8.507	0.403	0.403	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	0.014	9.655	-0.223	-0.223	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.026	-0.009	11.726	0.154	0.154	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.011	0.003	14.708	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.035	-0.024	14.690	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.752	-0.833	19.288	-0.238	-0.238	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.043	0.030	22.524	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.016	-0.002	24.518	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.029	-0.032	27.553	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.007	-0.018	30.632	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.045	0.025	33.810	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.047	-0.027	36.788	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.772	0.870	34.394	0.100	0.100	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.002	0.022	31.856	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.021	-0.019	35.074	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.098	0.035	34.620	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.797	-0.890	33.983	-0.153	-0.153	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.010	0.007	33.373	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	CYS	0	0.001	0.013	30.316	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.019	0.012	29.094	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.856	0.906	28.978	0.173	0.173	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.013	0.003	22.169	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.050	0.001	21.443	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.813	-0.910	24.484	-0.262	-0.262	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.795	0.910	23.700	0.244	0.244	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.010	0.008	19.006	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.025	0.006	19.607	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.042	-0.030	20.839	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.836	-0.898	15.603	-0.813	-0.813	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.077	-0.022	15.788	-0.109	-0.109	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.743	-0.837	13.636	-1.128	-1.128	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.042	-0.032	16.073	0.068	0.068	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.020	0.013	17.708	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.008	0.003	16.983	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.032	0.012	21.033	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.049	-0.051	22.010	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.018	-0.011	23.861	0.031	0.031	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.060	0.031	27.589	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.047	0.048	29.139	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.098	0.034	29.879	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.732	-0.843	27.809	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.127	-0.055	25.233	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.036	0.036	25.812	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.041	0.034	28.380	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.001	0.013	27.284	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.040	-0.023	27.319	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.049	-0.003	28.831	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.017	0.016	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.017	-0.022	24.669	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.002	-0.005	28.525	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.033	-0.020	29.826	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.044	-0.033	31.087	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.031	-0.015	26.666	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.042	0.010	27.460	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.003	0.003	28.541	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.072	0.050	23.161	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.000	0.001	23.773	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.006	-0.002	25.489	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.054	-0.030	24.421	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.793	0.880	18.746	0.599	0.599	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.037	0.002	20.230	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.026	0.031	20.215	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.034	0.008	21.086	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.016	-0.010	19.715	0.040	0.040	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.037	0.002	23.506	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.002	0.023	25.669	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.069	0.040	27.670	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.003	-0.019	31.274	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.020	-0.001	27.329	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.026	0.024	29.258	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.026	-0.023	31.853	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.012	-0.022	34.398	0.009	0.009	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.057	0.022	32.368	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.784	0.896	33.299	0.176	0.176	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.019	-0.012	35.905	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.045	-0.041	33.528	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.009	-0.021	33.917	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.030	0.021	36.050	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.735	-0.832	39.722	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.028	-0.009	36.947	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.016	-0.028	32.684	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.041	0.029	39.412	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.007	-0.008	41.914	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.052	-0.025	39.974	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.004	0.016	41.990	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.011	0.002	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.004	0.009	39.918	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.042	0.009	42.648	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.011	0.030	46.423	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.094	-0.074	46.074	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.729	-0.873	47.855	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.097	-0.058	44.393	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.101	-0.041	43.326	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.838	0.923	38.857	0.132	0.132	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.004	0.014	35.939	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.769	-0.894	40.121	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.008	-0.017	40.119	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.905	-0.981	40.090	-0.140	-0.140	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.810	-0.898	36.849	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.052	-0.020	35.574	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.817	-0.861	35.382	-0.156	-0.156	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.091	0.047	34.749	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.021	-0.002	31.629	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.025	-0.015	30.948	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.851	-0.905	31.887	-0.193	-0.193	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.066	-0.030	29.308	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.084	-0.022	26.455	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.013	0.003	24.928	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.015	-0.006	26.780	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.075	-0.022	23.424	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.855	0.892	26.951	0.163	0.163	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.026	-0.040	25.361	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.049	-0.034	22.681	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.007	0.022	23.409	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.033	-0.019	17.224	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.013	0.011	18.789	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.827	-0.899	17.673	-0.679	-0.679	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.017	0.008	15.595	0.023	0.023	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.828	0.909	13.360	0.453	0.453	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.031	0.006	13.070	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.820	0.914	15.354	0.778	0.778	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.052	-0.061	11.786	0.048	0.048	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.838	-0.921	6.581	-3.174	-3.174	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.021	-0.007	8.677	-0.319	-0.319	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.069	-0.033	11.014	0.224	0.224	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.044	-0.027	12.115	0.256	0.256	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.003	-0.003	13.703	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.008	0.000	16.458	0.050	0.050	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.057	0.056	18.850	0.022	0.022	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.012	-0.022	18.633	0.025	0.025	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.005	-0.004	23.250	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.007	0.000	24.645	0.015	0.015	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.033	0.008	26.098	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.061	-0.019	27.944	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	CYS	0	0.010	0.011	30.337	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.025	0.000	31.422	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.036	0.014	30.092	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.004	0.008	27.784	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.033	-0.031	23.447	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.024	-0.011	19.117	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.013	0.001	17.507	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.040	-0.017	14.380	0.038	0.038	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.030	0.020	10.863	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.063	-0.047	9.189	0.286	0.286	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.094	0.048	5.293	0.507	0.507	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.003	0.003	7.094	0.726	0.726	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.052	-0.036	2.981	-0.093	0.924	0.034	-0.437	-0.614	0.000
172	A	172	GLU	-1	-0.834	-0.856	1.853	-15.502	-17.173	11.382	-5.181	-4.529	-0.060
173	A	173	LYS	1	0.856	0.917	4.881	-0.041	-0.010	-0.001	-0.002	-0.028	0.000
174	A	174	LEU	0	0.016	0.012	7.758	0.226	0.226	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.018	-0.007	10.580	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.029	-0.031	14.258	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.021	-0.012	16.513	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.860	0.942	20.076	0.237	0.237	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.734	0.827	22.114	0.118	0.118	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.037	0.002	22.808	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.002	-0.008	25.867	0.021	0.021	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.023	0.026	28.143	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.067	-0.037	29.140	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.882	0.941	32.832	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.737	-0.839	35.017	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.066	-0.035	37.249	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.031	0.008	36.974	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.009	0.041	32.341	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.010	-0.018	31.855	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.007	0.011	30.074	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	0.003	24.939	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.015	-0.011	24.105	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.008	0.003	20.368	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.025	-0.012	22.603	0.027	0.027	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.722	-0.812	25.459	0.039	0.039	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.021	-0.020	28.695	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.069	-0.046	29.964	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.007	0.000	28.886	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.819	0.890	25.559	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.006	-0.017	20.692	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.008	0.008	20.376	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.024	0.011	20.041	0.024	0.024	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.018	0.015	16.351	0.028	0.028	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.060	0.010	15.135	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.011	-0.001	15.013	0.069	0.069	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.931	0.957	11.805	-0.581	-0.581	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.003	0.009	10.238	0.072	0.072	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.018	0.010	5.101	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.019	-0.010	7.109	0.040	0.040	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.025	-0.001	9.928	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.026	0.022	11.219	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.042	-0.039	14.982	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.030	-0.026	18.759	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.031	-0.028	21.941	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.670	-0.779	24.750	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.812	0.890	27.651	0.085	0.085	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.011	-0.002	26.852	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.030	0.037	31.146	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.003	-0.008	34.021	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.017	0.004	35.685	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.008	0.017	36.683	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.062	0.020	37.893	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.073	0.042	37.776	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.960	0.970	39.527	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.826	0.935	42.429	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.901	0.944	34.376	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.005	0.000	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.937	0.964	44.337	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.020	0.018	44.139	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.038	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.822	0.886	47.042	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.870	-0.936	49.979	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.001	-0.012	48.824	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.008	0.003	48.646	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.862	0.930	52.279	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.957	53.419	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.046	0.017	54.171	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.051	-0.026	54.719	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.039	-0.023	57.583	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.045	-0.021	60.524	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.806	-0.905	62.656	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.003	0.039	58.865	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.006	-0.011	56.216	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.000	0.007	50.729	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.006	-0.007	49.158	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.013	-0.017	44.491	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.029	0.024	43.510	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.072	-0.034	40.092	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.797	-0.883	34.984	-0.114	-0.114	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.013	-0.022	38.246	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.018	-0.015	33.950	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.033	0.005	34.429	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.760	0.851	35.170	0.053	0.053	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.021	0.024	37.878	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.057	0.032	38.075	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.764	-0.864	38.412	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.024	0.010	40.429	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.045	0.014	43.235	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.009	-0.022	42.747	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.039	-0.027	41.530	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.015	0.013	46.120	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	HIS	1	0.811	0.925	48.048	0.048	0.048	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.845	-0.904	47.716	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.015	0.015	49.919	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.009	-0.014	52.431	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.061	-0.030	53.558	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.819	-0.883	52.283	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.041	-0.012	55.793	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	GLN	0	0.073	0.035	60.192	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	VAL	0	-0.011	-0.001	56.472	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	PRO	0	-0.013	0.006	56.821	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	VAL	0	-0.015	-0.020	50.226	0.001	0.001	0.000	0.000	0.000	0.000
273	A	280	LEU	0	-0.009	-0.009	52.594	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	ILE	0	-0.017	-0.008	46.657	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.007	0.007	48.249	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	SER	0	0.007	-0.039	43.348	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	284	TYR	0	0.055	0.030	43.909	0.002	0.002	0.000	0.000	0.000	0.000
278	A	285	ALA	0	0.036	0.021	42.040	0.000	0.000	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.797	0.872	44.183	0.083	0.083	0.000	0.000	0.000	0.000
280	A	287	GLY	0	0.035	0.014	46.518	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	ARG	1	0.822	0.891	41.619	0.125	0.125	0.000	0.000	0.000	0.000
282	A	289	THR	0	0.020	0.017	40.050	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.012	-0.007	41.625	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	THR	0	-0.051	-0.045	44.106	0.003	0.003	0.000	0.000	0.000	0.000
285	A	292	TYR	0	0.062	0.025	38.775	0.000	0.000	0.000	0.000	0.000	0.000
286	A	293	ALA	0	-0.001	0.009	39.569	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.825	0.896	40.627	0.073	0.073	0.000	0.000	0.000	0.000
288	A	295	SER	0	-0.063	-0.030	40.090	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	296	MET	0	-0.020	0.009	36.024	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	297	LEU	0	0.028	0.000	37.176	0.001	0.001	0.000	0.000	0.000	0.000
291	A	298	GLU	-1	-0.824	-0.899	34.918	-0.120	-0.120	0.000	0.000	0.000	0.000
292	A	299	TRP	0	-0.013	-0.005	28.568	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	LEU	0	-0.049	-0.010	34.059	0.002	0.002	0.000	0.000	0.000	0.000
294	A	301	SER	0	-0.002	-0.001	36.543	0.005	0.005	0.000	0.000	0.000	0.000
295	A	302	PRO	0	0.095	0.028	36.773	0.002	0.002	0.000	0.000	0.000	0.000
296	A	303	SER	0	-0.076	-0.031	39.515	0.004	0.004	0.000	0.000	0.000	0.000
297	A	304	LEU	0	-0.020	0.006	40.673	0.004	0.004	0.000	0.000	0.000	0.000
298	A	305	LEU	0	0.033	0.014	39.581	0.002	0.002	0.000	0.000	0.000	0.000
299	A	306	LYS	1	1.011	1.017	43.502	0.026	0.026	0.000	0.000	0.000	0.000
300	A	307	THR	0	-0.095	-0.054	45.126	0.004	0.004	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.038	-0.034	46.237	0.001	0.001	0.000	0.000	0.000	0.000
302	A	309	GLU	-1	-0.872	-0.941	45.303	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	310	ASN	0	-0.110	-0.058	49.429	0.003	0.003	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.755	0.871	49.498	0.033	0.033	0.000	0.000	0.000	0.000
305	A	312	ASN	0	0.041	0.033	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	313	ASN	0	0.037	0.018	51.332	0.000	0.000	0.000	0.000	0.000	0.000
307	A	314	THR	0	-0.084	-0.046	51.484	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	315	SER	0	0.062	-0.002	46.790	0.001	0.001	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.050	0.003	43.797	0.002	0.002	0.000	0.000	0.000	0.000
310	A	317	PHE	0	-0.007	0.003	40.971	0.001	0.001	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.780	-0.841	46.935	-0.066	-0.066	0.000	0.000	0.000	0.000
312	A	319	ILE	0	-0.033	-0.017	49.649	0.003	0.003	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.045	0.014	53.147	0.002	0.002	0.000	0.000	0.000	0.000
314	A	321	SER	0	0.022	0.007	55.734	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	322	ARG	1	0.841	0.917	54.882	0.034	0.034	0.000	0.000	0.000	0.000
316	A	323	ILE	0	-0.005	0.008	50.302	0.000	0.000	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.822	0.917	53.143	0.049	0.049	0.000	0.000	0.000	0.000
318	A	325	ILE	0	0.037	0.023	49.535	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.049	-0.015	52.020	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	ALA	0	0.066	0.031	51.820	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	328	PRO	0	0.068	0.012	51.123	0.003	0.003	0.000	0.000	0.000	0.000
322	A	329	ASN	0	-0.002	-0.004	53.886	0.004	0.004	0.000	0.000	0.000	0.000
323	A	330	GLU	-1	-0.801	-0.876	56.113	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	331	LEU	0	0.017	0.006	53.674	0.002	0.002	0.000	0.000	0.000	0.000
325	A	332	SER	0	0.007	0.008	57.824	0.002	0.002	0.000	0.000	0.000	0.000
326	A	333	LYS	1	0.843	0.899	59.842	0.052	0.052	0.000	0.000	0.000	0.000
327	A	334	TYR	0	-0.009	-0.002	57.993	0.001	0.001	0.000	0.000	0.000	0.000
328	A	335	PRO	0	0.033	0.017	60.559	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	GLY	0	0.041	0.027	62.238	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	SER	0	-0.023	-0.021	59.495	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	338	LYS	1	0.801	0.892	56.058	0.035	0.035	0.000	0.000	0.000	0.000
332	A	339	ILE	0	0.015	0.015	50.363	0.001	0.001	0.000	0.000	0.000	0.000
333	A	340	CYS	0	-0.036	-0.004	51.182	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	341	PHE	0	0.003	0.002	45.005	0.001	0.001	0.000	0.000	0.000	0.000
335	A	342	VAL	0	-0.001	-0.006	46.081	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	343	SER	0	0.030	-0.020	42.055	0.000	0.000	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.841	-0.901	37.827	-0.076	-0.076	0.000	0.000	0.000	0.000
338	A	345	VAL	0	-0.010	-0.017	39.939	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	346	GLY	0	0.072	0.018	42.104	0.004	0.004	0.000	0.000	0.000	0.000
340	A	347	ALA	0	-0.011	0.009	44.507	0.005	0.005	0.000	0.000	0.000	0.000
341	A	348	LEU	0	-0.055	-0.012	45.040	0.003	0.003	0.000	0.000	0.000	0.000
342	A	349	ILE	0	-0.009	-0.013	44.168	0.005	0.005	0.000	0.000	0.000	0.000
343	A	350	ASN	0	0.029	0.021	47.435	0.005	0.005	0.000	0.000	0.000	0.000
344	A	351	GLU	-1	-0.771	-0.880	49.610	-0.053	-0.053	0.000	0.000	0.000	0.000
345	A	352	VAL	0	-0.025	-0.015	50.376	0.003	0.003	0.000	0.000	0.000	0.000
346	A	353	ILE	0	0.007	-0.001	48.057	0.003	0.003	0.000	0.000	0.000	0.000
347	A	354	ILE	0	-0.005	-0.001	52.472	0.003	0.003	0.000	0.000	0.000	0.000
348	A	355	LYS	1	0.762	0.873	55.113	0.055	0.055	0.000	0.000	0.000	0.000
349	A	356	VAL	0	-0.040	-0.014	54.044	0.002	0.002	0.000	0.000	0.000	0.000
350	A	357	GLY	0	0.060	0.036	55.034	0.002	0.002	0.000	0.000	0.000	0.000
351	A	358	ASN	0	0.043	0.017	55.681	0.003	0.003	0.000	0.000	0.000	0.000
352	A	359	SER	0	-0.076	-0.033	58.685	0.002	0.002	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.842	-0.929	58.740	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	361	LYS	1	0.840	0.911	59.402	0.026	0.026	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.052	-0.023	54.248	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	363	THR	0	0.017	0.011	52.154	0.002	0.002	0.000	0.000	0.000	0.000
357	A	364	LEU	0	0.008	0.000	47.628	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	365	ILE	0	-0.034	-0.020	45.518	0.003	0.003	0.000	0.000	0.000	0.000
359	A	366	LEU	0	0.057	0.028	43.512	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.008	-0.027	39.011	0.004	0.004	0.000	0.000	0.000	0.000
361	A	368	LYS	1	0.742	0.850	35.576	0.075	0.075	0.000	0.000	0.000	0.000
362	A	369	PRO	0	0.045	0.009	35.924	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	370	SER	0	0.045	0.048	35.196	0.001	0.001	0.000	0.000	0.000	0.000
364	A	371	PHE	0	-0.057	-0.044	37.336	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.761	-0.858	32.918	-0.096	-0.096	0.000	0.000	0.000	0.000
366	A	373	CYS	0	-0.036	0.008	36.408	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	374	ALA	0	0.046	0.012	38.743	0.000	0.000	0.000	0.000	0.000	0.000
368	A	375	SER	0	0.067	0.038	41.820	0.006	0.006	0.000	0.000	0.000	0.000
369	A	376	SER	0	-0.039	-0.044	42.706	0.005	0.005	0.000	0.000	0.000	0.000
370	A	377	LEU	0	-0.014	-0.007	42.484	0.004	0.004	0.000	0.000	0.000	0.000
371	A	378	ASP	-1	-0.786	-0.898	39.641	-0.050	-0.050	0.000	0.000	0.000	0.000
372	A	379	LYS	1	0.921	0.971	42.947	0.053	0.053	0.000	0.000	0.000	0.000
373	A	380	ILE	0	-0.041	-0.015	46.430	0.003	0.003	0.000	0.000	0.000	0.000
374	A	381	LEU	0	-0.061	-0.031	40.922	0.003	0.003	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.892	-0.952	43.927	-0.027	-0.027	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.035	-0.016	45.807	0.003	0.003	0.000	0.000	0.000	0.000
377	A	384	VAL	0	-0.050	-0.026	47.458	0.002	0.002	0.000	0.000	0.000	0.000
378	A	385	GLU	-1	-0.989	-0.998	42.089	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.102	-0.033	46.580	0.002	0.002	0.000	0.000	0.000	0.000
380	A	387	ASP	-1	-0.942	-0.963	49.142	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	388	GLU	-1	-1.044	-1.018	48.794	0.008	0.008	0.000	0.000	0.000	0.000
382	A	397	ASP	-1	-0.853	-0.940	46.157	0.002	0.002	0.000	0.000	0.000	0.000
383	A	398	GLY	0	0.033	0.012	47.438	0.000	0.000	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.894	0.936	49.048	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	400	SER	0	-0.014	-0.012	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	401	PHE	0	0.057	0.038	51.776	0.001	0.001	0.000	0.000	0.000	0.000
387	A	402	LEU	0	-0.013	-0.010	53.631	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	403	CYS	0	-0.040	-0.006	53.762	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	ASP	-1	-0.831	-0.914	56.207	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	405	ASN	0	0.020	0.011	54.591	0.001	0.001	0.000	0.000	0.000	0.000
391	A	406	TYR	0	-0.037	-0.013	56.012	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	407	ILE	0	0.011	0.014	50.411	0.000	0.000	0.000	0.000	0.000	0.000
393	A	408	SER	0	0.007	0.002	50.973	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	ILE	0	-0.042	-0.027	49.957	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	410	ASP	-1	-0.861	-0.912	48.590	-0.056	-0.056	0.000	0.000	0.000	0.000
396	A	411	THR	0	-0.025	-0.008	50.430	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	412	ILE	0	0.006	-0.001	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	413	LYS	1	0.873	0.931	52.722	0.053	0.053	0.000	0.000	0.000	0.000
399	A	414	GLU	-1	-0.813	-0.888	51.425	-0.081	-0.081	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.888	-0.902	55.101	-0.058	-0.058	0.000	0.000	0.000	0.000
401	A	416	PRO	0	0.026	0.004	56.095	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	417	LEU	0	0.019	0.020	52.231	0.002	0.002	0.000	0.000	0.000	0.000
403	A	418	SER	0	-0.021	-0.029	56.168	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	LYN	0	-0.084	-0.038	54.709	0.000	0.000	0.000	0.000	0.000	0.000
405	A	420	GLU	-1	-0.883	-0.935	55.244	-0.077	-0.077	0.000	0.000	0.000	0.000
406	A	421	GLU	-1	-0.888	-0.945	54.103	-0.082	-0.082	0.000	0.000	0.000	0.000
407	A	422	THR	0	-0.125	-0.061	52.524	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	626	ASN	0	0.038	0.016	52.703	0.001	0.001	0.000	0.000	0.000	0.000
409	A	627	PHE	0	-0.046	-0.009	47.615	0.003	0.003	0.000	0.000	0.000	0.000
410	A	628	ASP	-1	-0.742	-0.880	46.612	-0.091	-0.091	0.000	0.000	0.000	0.000
411	A	629	ASN	0	-0.085	-0.039	47.078	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	630	LEU	0	0.027	0.008	43.852	0.004	0.004	0.000	0.000	0.000	0.000
413	A	631	ASP	-1	-0.748	-0.864	47.624	-0.104	-0.104	0.000	0.000	0.000	0.000
414	A	632	TYR	0	-0.058	-0.037	47.610	0.000	0.000	0.000	0.000	0.000	0.000
415	A	633	LEU	0	-0.049	-0.027	44.103	0.001	0.001	0.000	0.000	0.000	0.000
416	A	634	LYS	1	0.858	0.959	45.645	0.113	0.113	0.000	0.000	0.000	0.000
417	A	635	ILE	0	0.010	-0.004	47.108	0.004	0.004	0.000	0.000	0.000	0.000
418	A	636	ASP	-1	-0.933	-0.947	50.384	-0.092	-0.092	0.000	0.000	0.000	0.000
419	A	637	LYS	1	0.873	0.910	53.813	0.078	0.078	0.000	0.000	0.000	0.000
420	A	638	THR	0	-0.008	-0.004	55.138	0.003	0.003	0.000	0.000	0.000	0.000
421	A	639	LEU	0	0.043	0.049	50.488	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	640	SER	0	-0.068	-0.047	52.527	0.003	0.003	0.000	0.000	0.000	0.000
423	A	641	LYS	1	0.881	0.925	50.895	0.076	0.076	0.000	0.000	0.000	0.000
424	A	642	ARG	1	0.844	0.930	45.548	0.096	0.096	0.000	0.000	0.000	0.000
425	A	643	THR	0	-0.045	-0.051	50.787	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	644	ILE	0	-0.002	0.006	47.590	0.002	0.002	0.000	0.000	0.000	0.000
427	A	645	SER	0	-0.033	-0.020	52.227	0.002	0.002	0.000	0.000	0.000	0.000
428	A	646	THR	0	0.003	-0.007	51.603	0.000	0.000	0.000	0.000	0.000	0.000
429	A	647	VAL	0	-0.051	-0.010	53.827	0.002	0.002	0.000	0.000	0.000	0.000
430	A	648	ASN	0	0.004	-0.019	54.763	0.000	0.000	0.000	0.000	0.000	0.000
431	A	649	VAL	0	0.007	0.003	55.017	0.000	0.000	0.000	0.000	0.000	0.000
432	A	650	GLN	0	-0.012	-0.006	56.141	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	651	LEU	0	-0.018	-0.015	51.879	0.000	0.000	0.000	0.000	0.000	0.000
434	A	652	LYS	1	0.858	0.915	56.548	0.026	0.026	0.000	0.000	0.000	0.000
435	A	653	CYS	0	-0.050	0.002	54.074	0.000	0.000	0.000	0.000	0.000	0.000
436	A	654	SER	0	0.065	0.035	55.036	0.002	0.002	0.000	0.000	0.000	0.000
437	A	655	VAL	0	-0.006	-0.009	48.659	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	656	VAL	0	-0.036	-0.012	47.488	0.003	0.003	0.000	0.000	0.000	0.000
439	A	657	ILE	0	0.061	0.046	42.937	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	658	LEU	0	-0.061	-0.034	42.782	0.004	0.004	0.000	0.000	0.000	0.000
441	A	659	ASN	0	0.026	0.009	35.163	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	660	LEU	0	-0.006	-0.015	38.292	0.004	0.004	0.000	0.000	0.000	0.000
443	A	661	GLN	0	-0.006	-0.009	33.625	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	662	SER	0	-0.063	-0.049	33.350	0.010	0.010	0.000	0.000	0.000	0.000
445	A	663	LEU	0	0.005	-0.003	28.269	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	664	VAL	0	-0.005	0.006	26.089	0.008	0.008	0.000	0.000	0.000	0.000
447	A	665	ASP	-1	-0.774	-0.852	29.489	0.040	0.040	0.000	0.000	0.000	0.000
448	A	666	GLN	0	0.066	0.015	29.142	0.012	0.012	0.000	0.000	0.000	0.000
449	A	667	ARG	1	0.836	0.902	28.581	-0.060	-0.060	0.000	0.000	0.000	0.000
450	A	668	SER	0	-0.002	-0.027	28.430	0.017	0.017	0.000	0.000	0.000	0.000
451	A	669	ALA	0	0.034	0.026	24.928	0.011	0.011	0.000	0.000	0.000	0.000
452	A	670	SER	0	-0.050	-0.029	23.729	0.017	0.017	0.000	0.000	0.000	0.000
453	A	671	ILE	0	-0.066	-0.031	24.628	0.027	0.027	0.000	0.000	0.000	0.000
454	A	672	ILE	0	0.031	0.006	22.762	0.016	0.016	0.000	0.000	0.000	0.000
455	A	673	TRP	0	0.068	0.037	18.189	0.021	0.021	0.000	0.000	0.000	0.000
456	A	674	PRO	0	0.015	0.016	18.808	0.024	0.024	0.000	0.000	0.000	0.000
457	A	675	SER	0	-0.006	0.001	20.060	0.037	0.037	0.000	0.000	0.000	0.000
458	A	676	LEU	0	0.014	0.020	16.065	0.019	0.019	0.000	0.000	0.000	0.000
459	A	677	LYS	1	0.788	0.885	15.601	-0.307	-0.307	0.000	0.000	0.000	0.000
460	A	678	SER	0	-0.006	-0.008	12.171	0.158	0.158	0.000	0.000	0.000	0.000
461	A	679	ARG	1	0.988	0.982	9.384	-1.545	-1.545	0.000	0.000	0.000	0.000
462	A	680	LYS	1	0.831	0.909	7.660	-0.872	-0.872	0.000	0.000	0.000	0.000
463	A	681	ILE	0	0.002	0.007	12.387	-0.040	-0.040	0.000	0.000	0.000	0.000
464	A	682	VAL	0	0.011	0.010	11.621	0.015	0.015	0.000	0.000	0.000	0.000
465	A	683	LEU	0	-0.045	-0.016	14.752	-0.030	-0.030	0.000	0.000	0.000	0.000
466	A	684	SER	0	0.030	0.000	18.411	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	685	ALA	0	0.023	0.011	19.529	0.027	0.027	0.000	0.000	0.000	0.000
468	A	686	PRO	0	0.037	0.036	22.257	0.008	0.008	0.000	0.000	0.000	0.000
469	A	687	LYS	1	0.909	0.907	20.292	-0.048	-0.048	0.000	0.000	0.000	0.000
470	A	688	GLN	0	-0.017	0.002	24.536	0.009	0.009	0.000	0.000	0.000	0.000
471	A	689	ILE	0	0.025	0.024	26.187	0.000	0.000	0.000	0.000	0.000	0.000
472	A	690	GLN	0	-0.019	-0.012	22.093	0.012	0.012	0.000	0.000	0.000	0.000
473	A	691	ASN	0	0.016	0.009	25.178	0.022	0.022	0.000	0.000	0.000	0.000
474	A	692	GLU	-1	-0.753	-0.874	25.805	0.069	0.069	0.000	0.000	0.000	0.000
475	A	693	GLU	-1	-0.777	-0.855	26.929	0.113	0.113	0.000	0.000	0.000	0.000
476	A	694	ILE	0	-0.055	-0.033	23.853	0.018	0.018	0.000	0.000	0.000	0.000
477	A	695	THR	0	0.004	-0.003	21.712	0.022	0.022	0.000	0.000	0.000	0.000
478	A	696	ALA	0	0.013	0.008	22.876	0.029	0.029	0.000	0.000	0.000	0.000
479	A	697	LYS	1	0.799	0.881	24.987	-0.092	-0.092	0.000	0.000	0.000	0.000
480	A	698	LEU	0	-0.025	-0.012	20.061	0.019	0.019	0.000	0.000	0.000	0.000
481	A	699	ILE	0	0.033	0.021	19.927	0.034	0.034	0.000	0.000	0.000	0.000
482	A	700	LYS	1	0.934	0.969	21.288	-0.159	-0.159	0.000	0.000	0.000	0.000
483	A	701	LYS	1	0.804	0.897	21.806	-0.177	-0.177	0.000	0.000	0.000	0.000
484	A	702	ASN	0	-0.036	-0.019	17.250	0.004	0.004	0.000	0.000	0.000	0.000
485	A	703	ILE	0	-0.011	0.009	15.192	0.067	0.067	0.000	0.000	0.000	0.000
486	A	704	GLU	-1	-0.795	-0.884	11.835	0.629	0.629	0.000	0.000	0.000	0.000
487	A	705	VAL	0	-0.006	-0.007	14.677	-0.024	-0.024	0.000	0.000	0.000	0.000
488	A	706	VAL	0	0.012	0.010	12.630	-0.022	-0.022	0.000	0.000	0.000	0.000
489	A	707	ASN	0	-0.009	-0.008	15.838	-0.074	-0.074	0.000	0.000	0.000	0.000
490	A	708	MET	0	0.040	0.028	15.101	0.033	0.033	0.000	0.000	0.000	0.000
491	A	709	PRO	0	-0.058	-0.010	17.493	0.021	0.021	0.000	0.000	0.000	0.000
492	A	710	LEU	0	0.039	0.012	19.765	-0.031	-0.031	0.000	0.000	0.000	0.000
493	A	711	ASN	0	-0.037	-0.020	20.983	-0.016	-0.016	0.000	0.000	0.000	0.000
494	A	712	LYS	1	0.974	0.993	18.016	0.067	0.067	0.000	0.000	0.000	0.000
495	A	713	ILE	0	0.012	0.011	12.619	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	714	VAL	0	-0.055	-0.026	12.077	0.095	0.095	0.000	0.000	0.000	0.000
497	A	715	GLU	-1	-0.794	-0.862	7.568	0.112	0.112	0.000	0.000	0.000	0.000
498	A	716	PHE	0	-0.042	-0.024	6.831	0.298	0.298	0.000	0.000	0.000	0.000
499	A	717	SER	0	-0.013	-0.022	3.013	-1.041	0.397	0.080	-0.569	-0.949	0.000

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