FMO DATABASE

FMODB ID: 7665K

Calculation Name: 5IL7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IL7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KC98

Base Structure: X-ray

Registration Date: 2023-09-21

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	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7027467.186098
FMO2-HF: Nuclear repulsion	6860673.707615
FMO2-HF: Total energy	-166793.478483
FMO2-MP2: Total energy	-167287.568443

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.051	-22.238	14.74	-9.102	-8.45	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.033

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	0.032	0.009	3.115	-2.764	0.282	0.078	-1.528	-1.596	0.005
4	A	5	ASP	-1	-0.905	-0.945	1.814	-22.974	-23.815	14.659	-7.387	-6.431	-0.051
5	A	6	VAL	0	-0.011	-0.001	3.706	0.411	0.936	0.004	-0.175	-0.354	0.000
6	A	7	ILE	0	0.002	0.012	5.943	0.679	0.679	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.856	0.916	7.257	1.053	1.053	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.023	-0.018	6.887	0.308	0.308	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.040	0.031	9.947	0.239	0.239	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.839	-0.909	11.936	-0.398	-0.398	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.128	-0.066	12.701	0.071	0.071	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.916	-0.966	13.966	-0.420	-0.420	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.030	-0.020	15.754	0.076	0.076	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.059	-0.005	17.316	0.055	0.055	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.051	-0.029	17.192	0.052	0.052	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.057	-0.034	15.925	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.009	0.010	12.945	0.026	0.026	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.890	-0.952	13.845	-0.165	-0.165	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.049	-0.008	12.896	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.016	-0.006	14.550	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.907	-0.961	16.095	0.074	0.074	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.902	0.931	18.425	0.040	0.040	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.020	0.031	16.973	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.894	0.938	19.561	0.061	0.061	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.099	0.048	22.267	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.034	0.016	24.329	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.041	-0.013	19.606	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.920	0.975	19.088	0.188	0.188	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.056	0.011	15.542	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.009	0.016	10.127	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.911	0.968	12.835	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.028	-0.012	7.142	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.855	-0.915	9.477	0.243	0.243	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.893	0.922	10.141	-0.133	-0.133	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.940	-0.956	8.437	0.574	0.574	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.089	-0.055	5.345	0.049	0.049	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.941	0.972	4.500	-0.841	-0.758	-0.001	-0.012	-0.069	0.000
38	A	39	VAL	0	0.008	-0.005	6.774	0.081	0.081	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.004	0.006	8.921	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.004	0.001	12.393	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.021	-0.001	11.859	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.027	-0.004	14.964	0.026	0.026	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.017	-0.020	15.506	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.015	0.001	19.442	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.926	-0.973	23.088	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.090	-0.050	19.684	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.096	0.049	23.282	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.034	0.018	24.197	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.921	-0.972	22.660	-0.266	-0.266	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.006	-0.038	19.042	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.031	-0.020	18.793	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.906	-0.954	18.715	-0.264	-0.264	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.857	0.937	17.993	0.297	0.297	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.009	0.000	13.653	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.023	0.029	13.754	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.048	0.019	12.184	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.008	-0.014	9.060	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.020	0.016	9.260	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.862	-0.934	11.719	-0.324	-0.324	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.183	-0.089	6.819	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.005	0.009	6.439	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.929	0.953	7.989	0.384	0.384	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.012	-0.003	9.234	0.109	0.109	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.026	0.004	11.083	0.039	0.039	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.030	0.031	12.498	0.022	0.022	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.918	-0.962	15.884	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.049	0.015	16.446	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.066	-0.026	18.445	0.030	0.030	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.023	-0.004	19.133	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.001	0.017	22.492	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.025	-0.050	25.521	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.040	0.041	22.791	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.077	-0.030	26.684	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.015	0.009	23.228	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.023	-0.023	27.509	0.012	0.012	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.858	-0.934	26.708	-0.144	-0.144	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.041	0.004	24.576	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.022	-0.012	24.337	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.022	-0.005	19.972	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.024	0.011	19.531	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.015	0.011	20.424	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.030	-0.023	17.370	0.031	0.031	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.026	-0.005	14.756	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.049	-0.037	17.659	0.032	0.032	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.016	-0.013	15.302	0.027	0.027	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.062	-0.011	16.660	0.012	0.012	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.007	-0.013	18.813	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.022	0.000	20.429	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.030	0.012	20.636	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.001	-0.002	20.688	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.043	0.008	23.707	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.786	-0.857	26.552	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.878	0.918	28.732	0.080	0.080	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.025	-0.021	26.288	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.047	-0.029	30.173	0.014	0.014	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.035	0.029	27.551	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.015	-0.017	31.681	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.879	-0.949	31.860	-0.082	-0.082	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.039	0.008	29.972	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.031	0.011	30.113	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.040	-0.019	25.627	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.010	-0.002	25.322	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.026	0.027	26.912	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.057	-0.029	24.081	0.013	0.013	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.047	-0.011	21.183	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.004	-0.018	22.940	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.007	0.000	21.466	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.047	0.000	22.505	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.035	-0.024	24.307	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.005	0.023	25.114	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.042	0.004	25.336	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.086	-0.049	27.209	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.008	-0.010	28.411	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.009	0.015	31.046	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.017	0.014	32.704	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.060	-0.023	30.544	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.890	0.937	34.402	0.091	0.091	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.042	0.026	32.411	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.029	0.004	36.681	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.863	-0.936	37.667	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.021	-0.002	35.498	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.031	0.011	36.066	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.057	-0.024	31.720	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.021	0.007	30.626	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.917	-0.932	32.718	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.101	-0.058	30.251	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.008	0.017	27.473	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.917	0.937	30.180	0.014	0.014	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.021	-0.014	27.057	0.006	0.006	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.048	0.006	27.968	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.038	-0.015	29.169	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.780	-0.869	29.522	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.001	-0.013	30.132	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.059	0.056	31.652	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.056	0.011	32.840	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.055	-0.043	35.508	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.041	-0.036	36.840	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.052	-0.023	35.007	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.053	-0.029	38.772	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.020	0.008	37.412	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.021	-0.020	41.817	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.867	-0.942	43.497	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.018	0.001	40.972	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.026	0.009	41.759	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.004	-0.003	37.628	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.027	0.005	36.642	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.024	0.029	38.759	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.096	-0.051	36.862	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.035	-0.010	33.378	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.926	0.951	36.103	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.058	-0.019	32.442	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.000	0.014	33.175	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.010	-0.020	34.220	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.866	-0.904	32.640	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.005	-0.007	34.748	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.031	-0.017	36.262	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.016	-0.007	37.344	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.009	-0.004	40.028	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.015	-0.002	40.987	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.051	-0.019	39.554	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.020	-0.007	43.491	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.011	0.008	42.315	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.002	-0.007	46.859	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.887	-0.942	48.578	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.030	0.004	46.160	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.045	0.015	46.928	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.029	-0.011	43.752	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.020	0.006	41.575	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.932	-0.940	44.015	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.113	-0.065	43.658	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.015	-0.003	39.001	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.941	0.949	41.687	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.029	-0.011	37.982	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.017	0.015	38.060	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.007	-0.014	38.539	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.875	-0.914	36.804	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.009	-0.009	39.196	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.029	-0.010	40.076	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.028	-0.003	41.819	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.018	0.039	44.411	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.044	-0.042	45.193	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.033	-0.007	43.997	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.023	-0.012	47.889	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.020	0.019	47.159	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.045	-0.028	51.625	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.861	-0.943	54.107	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.032	0.009	51.154	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.016	0.001	52.099	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.014	-0.007	49.140	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.031	0.016	46.796	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.014	0.027	49.275	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.105	-0.060	48.126	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.022	-0.006	43.986	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.947	0.954	46.592	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.049	-0.020	42.400	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.002	0.018	42.666	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.073	-0.039	41.632	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.851	-0.924	40.153	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.010	-0.005	43.107	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.022	0.011	43.222	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.029	-0.005	46.034	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.025	0.002	48.538	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.060	-0.030	49.138	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.000	-0.008	48.425	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	GLN	0	0.000	-0.010	52.390	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.009	0.017	51.736	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.021	-0.018	56.184	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.860	-0.938	58.923	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.032	0.005	55.565	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.028	0.007	56.740	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.041	-0.020	54.127	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.005	-0.003	51.282	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.928	-0.943	53.677	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.006	0.000	53.410	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.042	-0.004	48.798	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.937	0.950	50.703	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.048	-0.031	46.115	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.002	0.021	46.440	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.055	-0.029	45.101	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.851	-0.907	43.444	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.007	-0.006	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.042	-0.025	45.782	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.044	0.006	49.278	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.018	0.016	51.458	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.895	0.933	52.140	0.029	0.029	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.012	0.007	52.605	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.044	-0.025	56.433	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.023	0.026	55.759	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.019	-0.021	60.308	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.874	-0.939	63.192	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.038	0.002	59.133	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.024	0.005	60.685	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.019	-0.011	58.420	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.029	0.012	55.138	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.924	-0.934	57.386	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.074	-0.054	57.150	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.017	-0.004	52.503	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.852	0.904	54.248	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.039	-0.019	49.471	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.016	0.021	49.935	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.068	-0.030	48.050	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.814	-0.897	46.191	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.004	-0.008	49.939	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.075	0.042	50.478	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.031	-0.006	52.639	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.024	-0.012	54.881	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.100	-0.058	56.289	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.006	0.005	56.161	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.048	-0.030	60.023	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.018	0.017	59.618	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.015	-0.016	64.028	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.869	-0.943	66.973	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.032	0.006	62.751	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.027	0.007	64.115	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.026	-0.008	61.992	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.029	0.014	58.382	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.022	0.033	60.842	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.070	-0.042	61.426	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.026	-0.003	56.021	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.927	0.939	57.469	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.031	-0.009	52.399	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.002	0.023	52.839	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.051	-0.032	49.910	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.877	-0.931	48.908	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.012	0.006	52.523	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.037	-0.018	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.035	0.006	55.563	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.016	0.014	57.512	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	ARG	1	0.870	0.942	58.443	0.023	0.023	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.002	0.001	59.516	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	GLN	0	-0.062	-0.036	63.286	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.023	0.024	62.803	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.006	-0.008	67.177	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.878	-0.949	70.160	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.028	0.001	65.812	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.051	0.021	67.033	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.055	-0.027	65.346	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.001	-0.007	61.610	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.901	-0.933	63.567	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.083	-0.045	64.163	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.032	-0.007	59.054	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	ASN	0	0.002	-0.019	59.971	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.027	-0.013	54.709	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.007	0.017	54.997	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.002	-0.001	51.976	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.959	1.000	49.857	0.021	0.021	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.021	0.009	54.765	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	TRP	0	-0.080	-0.031	53.664	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.029	-0.008	58.035	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.030	0.050	58.426	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.021	-0.024	61.717	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	ASN	0	-0.066	-0.038	62.422	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.027	-0.009	66.176	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	ILE	0	0.013	0.016	65.671	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.029	-0.029	69.947	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.854	-0.934	73.001	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	298	ILE	0	0.019	-0.006	68.266	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.005	-0.003	69.452	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.003	0.001	68.053	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.009	-0.006	63.713	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.022	0.032	65.702	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	SER	0	0.014	-0.005	66.307	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.041	0.006	61.569	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.019	-0.034	61.861	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.040	-0.019	56.554	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.039	0.002	56.812	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.062	-0.023	54.233	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.820	-0.919	52.924	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.005	-0.002	56.635	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.823	-0.897	57.777	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.038	0.015	60.003	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	SER	0	-0.076	-0.031	61.493	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.068	-0.054	64.158	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	ASN	0	-0.017	-0.005	65.024	0.000	0.000	0.000	0.000	0.000	0.000
315	A	316	GLN	0	-0.044	-0.023	68.618	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	ILE	0	0.033	0.022	67.964	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.018	-0.016	72.180	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.880	-0.959	74.807	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	320	ILE	0	0.031	0.010	70.005	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.001	-0.004	70.950	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	PRO	0	-0.033	-0.014	70.458	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	LEU	0	0.024	0.010	65.614	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.018	0.004	67.233	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	SER	0	-0.056	-0.026	67.857	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.024	-0.007	63.019	0.000	0.000	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.965	0.972	63.208	0.005	0.005	0.000	0.000	0.000	0.000
327	A	328	SER	0	-0.006	0.000	57.800	0.000	0.000	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.024	0.006	58.206	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	330	SER	0	0.027	0.010	55.770	0.000	0.000	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.007	0.009	55.375	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	LEU	0	-0.001	0.002	58.077	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	TRP	0	0.021	0.007	54.541	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.029	-0.005	61.935	0.000	0.000	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.026	-0.002	64.136	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.043	-0.023	65.912	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	ASN	0	0.009	0.014	67.136	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	GLN	0	-0.075	-0.042	70.745	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	ILE	0	0.031	0.031	70.184	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.028	-0.025	74.232	0.000	0.000	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.907	-0.965	76.397	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.029	0.003	71.235	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.000	0.001	72.462	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	PRO	0	0.002	-0.008	72.599	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	LEU	0	0.028	0.012	67.683	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	ALA	0	-0.006	0.001	68.291	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.038	-0.022	69.362	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.016	0.009	64.355	0.000	0.000	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.959	-0.992	63.152	-0.008	-0.008	0.000	0.000	0.000	0.000
349	A	350	SER	0	-0.027	-0.020	58.858	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.045	0.001	59.286	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	SER	0	-0.025	-0.013	56.875	0.000	0.000	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.910	-0.954	54.576	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.038	0.016	59.161	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.049	-0.026	61.812	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	356	LEU	0	0.058	0.014	63.632	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	SER	0	-0.028	0.021	64.615	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.015	-0.020	67.568	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	ASN	0	-0.004	0.003	68.898	0.001	0.001	0.000	0.000	0.000	0.000
359	A	360	GLN	0	-0.003	-0.007	72.498	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.022	0.012	71.642	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	SER	0	-0.016	-0.018	75.579	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.905	-0.965	77.272	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	364	ILE	0	0.045	0.010	70.895	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	SER	0	-0.046	-0.021	72.809	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	PRO	0	0.002	-0.002	73.408	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	LEU	0	0.034	0.013	68.041	0.000	0.000	0.000	0.000	0.000	0.000
367	A	368	ALA	0	-0.033	-0.002	69.046	0.000	0.000	0.000	0.000	0.000	0.000
368	A	369	SER	0	-0.021	-0.006	70.040	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.025	0.006	65.471	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	ASN	0	-0.051	-0.044	64.665	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.012	0.013	60.501	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.073	-0.019	60.157	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	THR	0	0.012	-0.008	56.518	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	375	GLY	0	-0.020	-0.016	58.888	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.009	-0.003	60.191	0.001	0.001	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.754	-0.859	62.401	-0.022	-0.022	0.000	0.000	0.000	0.000
377	A	378	VAL	0	0.030	0.012	64.402	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.791	0.887	62.919	0.023	0.023	0.000	0.000	0.000	0.000
379	A	380	ARG	1	0.792	0.866	67.004	0.022	0.022	0.000	0.000	0.000	0.000
380	A	381	ASN	0	0.047	0.026	70.235	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	PRO	0	-0.015	0.012	73.744	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	ILE	0	-0.001	-0.007	72.608	0.001	0.001	0.000	0.000	0.000	0.000
383	A	384	LYS	1	0.947	0.984	76.650	0.013	0.013	0.000	0.000	0.000	0.000
384	A	385	ARG	1	0.949	0.963	79.002	0.012	0.012	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.030	0.032	72.664	0.000	0.000	0.000	0.000	0.000	0.000
386	A	387	PRO	0	0.018	0.010	74.429	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.894	-0.958	74.919	-0.013	-0.013	0.000	0.000	0.000	0.000
388	A	389	THR	0	0.047	0.008	73.143	0.000	0.000	0.000	0.000	0.000	0.000
389	A	390	ILE	0	-0.012	0.005	69.629	0.000	0.000	0.000	0.000	0.000	0.000
390	A	391	THR	0	-0.060	-0.041	69.007	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	392	GLY	0	-0.017	-0.004	68.602	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	PHE	0	-0.019	0.002	64.651	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.927	-0.972	60.948	-0.017	-0.017	0.000	0.000	0.000	0.000
394	A	395	MET	0	-0.034	0.006	60.219	0.000	0.000	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.894	-0.924	60.750	-0.021	-0.021	0.000	0.000	0.000	0.000
396	A	397	ILE	0	-0.019	-0.017	62.526	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	LEU	0	-0.001	0.005	59.474	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	TRP	0	-0.010	-0.017	64.175	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.018	0.006	60.946	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.786	-0.867	63.869	-0.023	-0.023	0.000	0.000	0.000	0.000
401	A	402	PHE	0	-0.040	-0.030	58.102	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	SER	0	0.004	0.018	58.840	0.000	0.000	0.000	0.000	0.000	0.000
403	A	404	SER	0	0.035	0.002	56.505	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	405	SER	0	0.031	0.025	53.097	0.001	0.001	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.045	0.017	55.812	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	407	PHE	0	-0.067	-0.048	55.872	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	ILE	0	0.015	0.031	60.475	0.000	0.000	0.000	0.000	0.000	0.000
408	A	409	THR	0	-0.031	-0.016	62.167	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	410	PHE	0	0.000	0.000	64.611	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	PHE	0	-0.005	-0.026	66.961	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.954	-0.966	69.034	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.016	-0.005	71.156	0.000	0.000	0.000	0.000	0.000	0.000
413	A	414	PRO	0	-0.035	-0.005	74.197	0.000	0.000	0.000	0.000	0.000	0.000
414	A	415	LEU	0	-0.025	-0.028	73.056	0.001	0.001	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.932	-0.993	77.615	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	417	SER	0	-0.047	-0.025	79.546	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	PRO	0	0.011	0.029	75.497	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	PRO	0	0.015	0.031	76.865	0.000	0.000	0.000	0.000	0.000	0.000
419	A	420	PRO	0	0.053	0.007	73.866	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.937	-0.974	73.214	-0.018	-0.018	0.000	0.000	0.000	0.000
421	A	422	ILE	0	-0.033	-0.009	73.820	0.000	0.000	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.019	0.007	69.769	0.000	0.000	0.000	0.000	0.000	0.000
423	A	424	LYS	1	0.875	0.930	68.822	0.020	0.020	0.000	0.000	0.000	0.000
424	A	425	GLN	0	-0.086	-0.034	68.015	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	426	GLY	0	0.057	0.053	66.627	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.887	0.931	62.584	0.020	0.020	0.000	0.000	0.000	0.000
427	A	428	GLU	-1	-0.898	-0.967	66.591	-0.017	-0.017	0.000	0.000	0.000	0.000
428	A	429	ALA	0	0.024	0.028	69.141	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	VAL	0	-0.006	-0.006	70.773	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	ARG	1	0.952	0.980	67.489	0.017	0.017	0.000	0.000	0.000	0.000
431	A	432	GLN	0	0.015	0.000	71.600	0.001	0.001	0.000	0.000	0.000	0.000
432	A	433	TYR	0	-0.033	-0.018	75.141	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	PHE	0	0.014	-0.006	74.923	0.001	0.001	0.000	0.000	0.000	0.000
434	A	435	GLN	0	-0.013	-0.001	75.709	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	SER	0	-0.048	-0.029	78.222	0.000	0.000	0.000	0.000	0.000	0.000
436	A	437	ILE	0	-0.053	-0.028	80.824	0.000	0.000	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.821	-0.862	80.349	-0.010	-0.010	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.955	-0.983	80.510	-0.012	-0.012	0.000	0.000	0.000	0.000
439	A	440	ALA	0	-0.054	-0.017	83.361	0.000	0.000	0.000	0.000	0.000	0.000
440	A	441	ARG	1	0.711	0.827	83.831	0.010	0.010	0.000	0.000	0.000	0.000

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