FMO DATABASE

FMODB ID: 6YY8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7045180.154797
FMO2-HF: Nuclear repulsion	6878384.139503
FMO2-HF: Total energy	-166796.015293
FMO2-MP2: Total energy	-167290.469598

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.
-41.135	-47.095	32.092	-15.353	-10.778	-0.072

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 : -0.051

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	0.049	0.025	2.412	-6.275	-2.503	1.349	-2.347	-2.774	0.019
4	A	5	ASP	-1	-0.843	-0.893	1.634	-38.348	-48.761	30.741	-12.780	-7.547	-0.091
5	A	6	VAL	0	-0.029	-0.001	3.829	1.614	2.157	0.002	-0.188	-0.357	0.000
6	A	7	ILE	0	0.012	0.011	5.837	0.767	0.767	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.811	0.887	6.846	1.479	1.479	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.065	-0.050	5.127	1.070	1.070	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.013	0.008	9.510	0.320	0.320	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.787	-0.879	11.448	-0.659	-0.659	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.085	-0.024	12.451	0.091	0.091	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.885	-0.930	13.725	-0.463	-0.463	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.018	-0.016	15.586	0.092	0.092	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.048	0.002	17.189	0.064	0.064	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.065	-0.032	16.528	0.064	0.064	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.071	-0.042	15.197	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.026	-0.020	12.732	0.035	0.035	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.841	-0.917	12.874	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.045	-0.005	11.837	0.016	0.016	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.023	-0.025	13.620	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.893	-0.954	15.837	0.231	0.231	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.813	0.910	17.994	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.022	0.012	16.282	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.923	0.965	19.290	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	TRP	0	0.104	0.058	22.029	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.031	0.027	23.734	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.040	-0.029	18.901	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.782	0.870	18.519	0.185	0.185	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.046	0.017	14.821	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.017	-0.010	8.569	0.053	0.053	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.873	0.944	12.376	-0.204	-0.204	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.004	0.003	6.929	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.805	-0.882	9.473	0.331	0.331	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.838	0.879	9.667	-0.248	-0.248	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.955	-0.969	8.309	0.881	0.881	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.056	-0.038	5.064	0.053	0.053	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.846	0.914	3.936	-0.897	-0.759	0.000	-0.038	-0.100	0.000
38	A	39	VAL	0	0.011	-0.005	6.598	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.023	-0.011	8.472	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.022	-0.003	12.086	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.018	-0.003	11.871	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.024	-0.002	14.745	0.025	0.025	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.025	0.006	15.077	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.035	0.028	18.936	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.859	-0.912	22.543	-0.182	-0.182	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.058	-0.019	20.913	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.076	0.032	23.260	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.014	0.004	24.097	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.843	-0.911	23.474	-0.288	-0.288	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.023	-0.029	19.023	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.016	-0.012	18.762	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.901	-0.963	18.647	-0.290	-0.290	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.746	0.856	17.487	0.370	0.370	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.003	0.000	13.607	-0.089	-0.089	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.015	0.025	13.783	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.062	0.031	13.052	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.011	-0.010	9.359	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.033	0.036	9.769	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.833	-0.906	11.843	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.137	-0.068	7.593	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.025	0.016	6.491	0.092	0.092	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.845	0.901	8.314	0.339	0.339	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.042	-0.027	9.801	0.146	0.146	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.014	0.006	11.489	0.044	0.044	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.053	0.044	12.965	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.842	-0.939	15.905	0.035	0.035	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.046	0.017	16.398	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.067	-0.037	18.553	0.019	0.019	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.041	0.010	19.347	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.005	0.000	22.382	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.026	-0.049	25.362	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.010	-0.004	22.622	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.055	-0.013	26.608	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.010	0.012	23.211	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.007	-0.021	27.548	0.016	0.016	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.855	-0.921	27.471	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.030	-0.008	24.781	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.021	-0.010	24.509	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.007	-0.008	20.478	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.018	0.005	19.456	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.007	0.012	20.606	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.025	-0.035	17.567	0.034	0.034	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.035	-0.001	14.942	0.017	0.017	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.050	-0.053	17.778	0.041	0.041	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.015	-0.007	15.800	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.048	-0.009	17.376	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.006	-0.014	19.065	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.017	0.003	20.601	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.032	0.008	20.870	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.005	0.001	20.628	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.051	0.007	23.566	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.772	-0.841	26.433	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.870	0.926	28.772	0.063	0.063	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.039	-0.023	26.379	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.001	-0.005	30.591	0.015	0.015	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.014	0.019	27.635	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.017	-0.020	31.724	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.841	-0.919	32.384	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.021	-0.006	30.207	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.017	0.003	30.160	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.055	-0.020	25.904	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.019	0.003	25.394	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.036	0.039	26.839	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.000	-0.008	24.184	0.014	0.014	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.055	-0.007	21.236	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.028	-0.024	22.565	0.018	0.018	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.023	0.016	21.708	0.014	0.014	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.071	-0.017	22.706	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.004	-0.007	24.208	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.012	0.030	25.126	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.042	0.002	25.577	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.111	-0.068	27.303	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.034	-0.004	28.241	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.011	0.015	30.901	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.022	0.017	32.773	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.081	-0.047	30.434	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.860	0.921	34.671	0.095	0.095	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.028	0.028	32.391	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.015	-0.007	36.612	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.823	-0.914	37.748	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.018	-0.009	35.800	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.018	0.000	35.992	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.069	-0.028	31.803	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.028	0.013	31.129	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.830	-0.881	33.011	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.077	-0.050	29.741	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.019	0.005	27.408	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.787	0.865	30.326	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.034	-0.014	27.062	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.048	-0.001	28.313	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.016	0.006	29.787	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.776	-0.855	28.861	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.020	-0.022	30.252	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.055	0.048	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.041	0.009	32.745	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.007	-0.023	35.458	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.052	-0.035	36.776	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.044	-0.019	34.779	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.028	-0.017	38.923	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.016	0.025	37.308	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.038	-0.035	41.772	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.849	-0.935	44.078	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.033	0.001	41.146	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.010	-0.006	41.595	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.013	-0.001	37.646	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.035	0.019	36.617	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.027	0.033	38.801	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.069	-0.060	36.796	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.042	-0.006	33.309	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.866	0.901	36.336	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.032	-0.017	33.002	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.048	-0.010	33.295	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.016	-0.038	33.483	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.809	-0.868	32.093	0.013	0.013	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.018	-0.009	34.738	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.036	-0.011	36.020	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.031	-0.002	37.274	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.009	0.021	40.097	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.016	-0.006	40.854	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.070	-0.041	39.292	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.021	-0.001	43.378	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.013	0.022	42.129	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.013	-0.015	46.639	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.852	-0.923	48.640	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.026	-0.003	46.100	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.034	0.009	47.064	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.064	-0.021	43.499	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.045	0.013	41.872	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.907	-0.929	44.246	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.097	-0.043	43.786	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.014	0.004	39.264	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.916	0.935	41.591	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.031	-0.009	37.783	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.022	0.008	38.029	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.074	-0.046	38.000	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.792	-0.866	36.493	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.024	-0.018	39.011	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.015	-0.003	39.247	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.048	0.001	41.598	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.011	0.005	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.033	-0.047	45.055	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.035	-0.005	43.787	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.031	-0.020	47.807	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.015	0.024	47.128	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.045	-0.036	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.828	-0.925	54.684	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.016	-0.006	51.077	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.009	-0.003	52.036	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.019	0.000	49.128	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.035	0.015	46.587	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.033	0.036	48.979	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.114	-0.077	47.599	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.009	0.006	43.838	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.864	0.901	46.217	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.040	-0.018	42.483	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.023	-0.002	42.236	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.034	0.016	41.121	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.927	-0.954	39.944	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.012	-0.006	43.056	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.025	0.011	43.161	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.033	-0.007	45.550	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.021	0.023	48.372	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.052	-0.011	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	ASN	0	0.001	0.012	48.328	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.029	-0.021	52.380	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.030	0.040	51.318	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.074	-0.058	55.937	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.809	-0.911	59.296	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.025	-0.006	55.446	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.006	-0.007	56.503	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.066	-0.027	53.873	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.031	0.009	51.005	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.881	-0.930	53.256	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.019	0.012	53.578	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.044	-0.008	48.657	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.938	0.956	50.015	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.037	-0.026	45.845	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.012	0.010	46.268	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.001	-0.001	44.799	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.874	-0.923	43.740	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.024	0.014	46.720	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.101	-0.067	45.993	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.053	0.001	49.053	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.041	0.000	51.289	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.872	0.910	51.454	0.023	0.023	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.025	-0.001	52.202	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.034	-0.023	56.167	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.020	0.043	55.237	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.020	-0.023	59.851	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.830	-0.914	63.334	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.022	-0.005	59.526	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.002	-0.006	60.446	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.051	-0.024	58.205	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.033	0.018	54.794	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.801	-0.853	57.153	0.006	0.006	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.014	-0.024	56.121	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.011	0.009	52.180	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.751	0.841	53.786	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.041	-0.013	49.379	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	LEU	0	0.000	0.019	49.792	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.003	-0.003	47.828	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.906	-0.944	46.680	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.010	-0.002	50.022	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.058	0.046	50.102	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.053	0.001	52.410	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.007	-0.008	54.635	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.092	-0.056	55.834	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.039	-0.013	55.909	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.026	-0.013	59.731	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.022	0.028	59.300	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.037	-0.037	63.851	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.838	-0.929	66.730	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.026	-0.003	62.570	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.019	0.003	63.735	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.053	-0.023	61.793	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.052	0.024	58.157	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.031	0.037	60.379	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.119	-0.092	60.920	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.008	0.021	55.964	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.859	0.898	56.848	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.031	-0.011	52.235	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.016	0.007	52.785	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.015	-0.005	50.342	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.788	-0.870	49.402	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.008	-0.002	52.512	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.040	-0.021	50.493	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.041	0.007	55.296	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.033	0.008	57.185	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	ARG	1	0.868	0.930	58.350	0.018	0.018	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.006	0.007	59.200	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	GLN	0	-0.054	-0.040	62.967	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.025	0.032	62.238	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	SER	0	-0.015	-0.016	66.719	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.857	-0.925	69.417	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.021	-0.007	65.388	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.050	0.020	66.622	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.071	-0.028	65.002	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.028	0.005	61.078	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.912	-0.941	63.272	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.063	-0.039	64.274	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.033	-0.008	59.083	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	ASN	0	-0.012	-0.024	59.438	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.029	-0.010	54.654	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.037	0.005	54.982	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	SER	0	0.024	-0.001	51.971	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.822	0.921	48.801	0.010	0.010	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.024	0.008	54.468	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	TRP	0	-0.072	-0.040	53.435	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.051	0.004	57.686	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ASN	0	-0.010	0.034	57.492	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.009	-0.005	61.125	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	ASN	0	-0.071	-0.042	62.076	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.011	-0.007	65.867	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	ILE	0	0.020	0.027	65.242	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.036	-0.026	69.629	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.820	-0.922	72.679	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	298	ILE	0	0.004	-0.014	67.506	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	ALA	0	0.011	-0.003	68.933	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.009	0.003	67.686	0.000	0.000	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.004	-0.003	63.359	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.011	0.026	65.203	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	SER	0	0.003	0.005	66.129	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.014	0.025	61.038	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.038	-0.050	61.235	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.030	-0.014	56.456	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.053	-0.010	56.571	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.067	-0.033	53.799	0.000	0.000	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.806	-0.907	51.785	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.007	-0.002	55.867	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.750	-0.827	57.326	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.036	0.001	59.395	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	SER	0	-0.072	-0.064	60.974	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.065	-0.042	63.267	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	ASN	0	-0.030	-0.003	64.578	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	GLN	0	-0.029	-0.015	68.150	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	ILE	0	0.013	0.024	67.193	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.042	-0.041	71.484	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.850	-0.938	74.252	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	320	ILE	0	0.021	-0.008	69.246	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.009	-0.006	70.179	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	PRO	0	-0.053	-0.017	69.719	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	LEU	0	0.040	0.017	64.855	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	ALA	0	-0.004	0.013	66.565	0.000	0.000	0.000	0.000	0.000	0.000
324	A	325	SER	0	-0.052	-0.027	67.155	0.000	0.000	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.001	0.020	62.512	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.798	0.859	62.610	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	SER	0	-0.023	-0.012	57.565	0.000	0.000	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.021	-0.002	57.655	0.000	0.000	0.000	0.000	0.000	0.000
329	A	330	SER	0	0.019	0.028	55.058	0.000	0.000	0.000	0.000	0.000	0.000
330	A	331	THR	0	-0.036	-0.030	54.805	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.008	0.011	57.453	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	TRP	0	-0.008	-0.017	53.717	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.074	0.020	61.263	0.001	0.001	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.010	-0.011	63.430	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.046	-0.033	65.343	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	ASN	0	-0.020	0.006	66.447	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	GLN	0	-0.080	-0.039	69.987	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	ILE	0	0.054	0.054	69.182	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.041	-0.059	73.520	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.868	-0.940	75.232	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	342	ILE	0	0.017	0.000	70.262	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	ALA	0	-0.012	-0.003	71.600	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	PRO	0	-0.035	-0.023	71.978	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	LEU	0	0.027	0.015	66.904	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	ALA	0	-0.010	-0.006	67.601	0.000	0.000	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.074	-0.046	68.504	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.005	0.018	63.491	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.834	-0.913	62.353	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	SER	0	-0.024	-0.022	57.917	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.048	-0.013	58.396	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	SER	0	-0.009	-0.005	55.710	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.872	-0.914	54.380	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.028	0.011	58.535	0.001	0.001	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.056	-0.036	60.820	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	356	LEU	0	0.059	0.018	62.848	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	SER	0	-0.043	-0.011	63.725	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.045	-0.028	66.781	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	ASN	0	-0.010	0.000	68.355	0.001	0.001	0.000	0.000	0.000	0.000
359	A	360	GLN	0	0.026	0.008	71.755	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.013	0.024	70.854	0.001	0.001	0.000	0.000	0.000	0.000
361	A	362	SER	0	-0.003	-0.007	74.855	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.887	-0.964	76.189	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	364	ILE	0	0.038	0.009	69.974	0.000	0.000	0.000	0.000	0.000	0.000
364	A	365	SER	0	-0.048	-0.016	71.832	0.000	0.000	0.000	0.000	0.000	0.000
365	A	366	PRO	0	0.008	0.002	72.877	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	LEU	0	0.048	0.025	67.482	0.000	0.000	0.000	0.000	0.000	0.000
367	A	368	ALA	0	-0.020	-0.001	68.096	0.000	0.000	0.000	0.000	0.000	0.000
368	A	369	SER	0	-0.035	-0.024	68.964	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.047	0.005	64.709	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	ASN	0	-0.065	-0.056	63.927	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.028	0.026	59.194	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.072	-0.020	59.270	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	THR	0	-0.039	-0.039	55.593	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	375	GLY	0	-0.018	-0.014	57.794	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	376	PHE	0	0.003	0.004	59.353	0.001	0.001	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.769	-0.835	61.686	-0.020	-0.020	0.000	0.000	0.000	0.000
377	A	378	VAL	0	0.038	0.015	63.622	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.807	0.889	62.101	0.021	0.021	0.000	0.000	0.000	0.000
379	A	380	ARG	1	0.762	0.859	66.822	0.020	0.020	0.000	0.000	0.000	0.000
380	A	381	ASN	0	0.049	0.029	69.662	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	PRO	0	-0.038	-0.006	73.003	0.000	0.000	0.000	0.000	0.000	0.000
382	A	383	ILE	0	0.021	0.011	71.614	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	LYS	1	0.811	0.896	75.929	0.012	0.012	0.000	0.000	0.000	0.000
384	A	385	ARG	1	0.878	0.913	77.839	0.011	0.011	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.047	0.036	71.792	0.000	0.000	0.000	0.000	0.000	0.000
386	A	387	PRO	0	-0.001	0.007	73.572	0.000	0.000	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.871	-0.958	74.044	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	389	THR	0	0.058	0.022	72.282	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	390	ILE	0	-0.016	0.006	68.645	0.000	0.000	0.000	0.000	0.000	0.000
390	A	391	THR	0	-0.067	-0.043	68.193	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	392	GLY	0	0.018	0.017	68.243	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	PHE	0	-0.023	-0.007	64.134	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	ASP	-1	-0.904	-0.945	60.892	-0.017	-0.017	0.000	0.000	0.000	0.000
394	A	395	MET	0	-0.015	0.020	59.513	0.000	0.000	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.867	-0.921	59.889	-0.020	-0.020	0.000	0.000	0.000	0.000
396	A	397	ILE	0	-0.021	-0.016	61.629	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	LEU	0	-0.033	-0.009	59.010	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	TRP	0	0.005	-0.009	63.754	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.015	-0.002	60.992	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.796	-0.872	63.381	-0.021	-0.021	0.000	0.000	0.000	0.000
401	A	402	PHE	0	-0.045	-0.030	57.861	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	403	SER	0	0.033	0.025	58.192	0.000	0.000	0.000	0.000	0.000	0.000
403	A	404	SER	0	-0.007	-0.018	56.030	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	405	SER	0	0.053	0.038	52.979	0.001	0.001	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.033	0.010	54.686	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	407	PHE	0	-0.062	-0.044	55.067	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	ILE	0	0.021	0.028	59.827	0.001	0.001	0.000	0.000	0.000	0.000
408	A	409	THR	0	-0.037	-0.019	61.595	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	410	PHE	0	0.027	0.013	64.091	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	PHE	0	-0.008	-0.027	66.387	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	412	ASP	-1	-0.889	-0.926	68.503	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	413	ASN	0	0.034	-0.001	70.299	0.000	0.000	0.000	0.000	0.000	0.000
413	A	414	PRO	0	-0.015	0.008	73.526	0.000	0.000	0.000	0.000	0.000	0.000
414	A	415	LEU	0	-0.001	-0.005	72.561	0.001	0.001	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.857	-0.931	77.058	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	417	SER	0	-0.058	-0.026	79.356	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	PRO	0	0.030	0.041	74.878	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	PRO	0	0.023	0.014	76.128	0.000	0.000	0.000	0.000	0.000	0.000
419	A	420	PRO	0	0.077	0.017	72.876	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.874	-0.924	72.399	-0.020	-0.020	0.000	0.000	0.000	0.000
421	A	422	ILE	0	-0.015	0.009	72.844	0.000	0.000	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.021	0.011	68.886	0.000	0.000	0.000	0.000	0.000	0.000
423	A	424	LYS	1	0.772	0.868	68.094	0.019	0.019	0.000	0.000	0.000	0.000
424	A	425	GLN	0	-0.097	-0.049	67.497	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	426	GLY	0	0.046	0.043	65.783	0.000	0.000	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.859	0.914	61.279	0.020	0.020	0.000	0.000	0.000	0.000
427	A	428	GLU	-1	-0.827	-0.915	65.725	-0.017	-0.017	0.000	0.000	0.000	0.000
428	A	429	ALA	0	0.007	0.020	68.466	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	VAL	0	-0.003	-0.009	70.191	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	ARG	1	0.850	0.907	66.284	0.016	0.016	0.000	0.000	0.000	0.000
431	A	432	GLN	0	0.014	-0.001	70.400	0.001	0.001	0.000	0.000	0.000	0.000
432	A	433	TYR	0	-0.005	0.007	74.310	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	PHE	0	0.017	0.002	73.527	0.001	0.001	0.000	0.000	0.000	0.000
434	A	435	GLN	0	-0.066	-0.036	74.865	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	SER	0	-0.036	-0.019	77.560	0.000	0.000	0.000	0.000	0.000	0.000
436	A	437	ILE	0	-0.063	-0.035	80.170	0.000	0.000	0.000	0.000	0.000	0.000
437	A	438	GLU	-1	-0.791	-0.841	79.868	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.891	-0.935	79.489	-0.013	-0.013	0.000	0.000	0.000	0.000
439	A	440	ALA	0	-0.056	-0.015	82.642	0.000	0.000	0.000	0.000	0.000	0.000
440	A	441	ARG	1	0.689	0.794	83.717	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)