FMO DATABASE

FMODB ID: R8718

Calculation Name: 4MFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MFI

Chain ID: A

ChEMBL ID:

UniProt ID: A5U6I5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6769750.542729
FMO2-HF: Nuclear repulsion	6619330.959014
FMO2-HF: Total energy	-150419.583716
FMO2-MP2: Total energy	-150870.362963

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:31:SER)

Summations of interaction energy for fragment #1(A:31: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.
1.532	3.394	-0.011	-0.859	-0.992	0.001

Interaction energy analysis for fragmet #1(A:31:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.015

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	33	LYS	1	0.801	0.885	3.881	0.627	2.086	-0.018	-0.744	-0.697	0.001
4	A	34	SER	0	-0.039	-0.028	5.466	-0.590	-0.590	0.000	0.000	0.000	0.000
5	A	35	GLY	0	0.043	0.026	8.141	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	36	SER	0	0.007	-0.002	11.271	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	37	GLY	0	0.010	0.017	13.785	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	38	PRO	0	0.019	0.008	15.497	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	39	ILE	0	0.020	0.023	16.163	0.073	0.073	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.859	-0.918	15.229	0.485	0.485	0.000	0.000	0.000	0.000
11	A	41	PHE	0	-0.006	-0.005	17.061	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	42	TRP	0	0.000	-0.016	14.976	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	43	SER	0	0.011	-0.033	20.123	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	44	SER	0	0.022	0.008	23.654	0.004	0.004	0.000	0.000	0.000	0.000
15	A	45	HIS	0	-0.060	-0.044	26.128	0.000	0.000	0.000	0.000	0.000	0.000
16	A	46	PRO	0	0.018	0.034	27.770	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	47	GLY	0	0.063	0.021	30.677	0.003	0.003	0.000	0.000	0.000	0.000
18	A	48	GLN	0	-0.019	-0.013	33.229	0.004	0.004	0.000	0.000	0.000	0.000
19	A	49	SER	0	0.011	0.006	31.058	0.009	0.009	0.000	0.000	0.000	0.000
20	A	50	SER	0	0.012	0.009	29.984	0.008	0.008	0.000	0.000	0.000	0.000
21	A	51	ALA	0	-0.033	-0.021	30.978	0.011	0.011	0.000	0.000	0.000	0.000
22	A	52	ALA	0	0.087	0.047	33.186	0.006	0.006	0.000	0.000	0.000	0.000
23	A	53	GLU	-1	-0.738	-0.830	27.235	0.107	0.107	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.907	0.946	28.576	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	55	GLU	-1	-0.802	-0.866	30.003	0.110	0.110	0.000	0.000	0.000	0.000
26	A	56	LEU	0	-0.041	-0.018	29.048	0.004	0.004	0.000	0.000	0.000	0.000
27	A	57	ILE	0	-0.020	-0.013	24.772	0.007	0.007	0.000	0.000	0.000	0.000
28	A	58	GLY	0	-0.020	-0.002	27.693	0.013	0.013	0.000	0.000	0.000	0.000
29	A	59	ARG	1	0.849	0.899	30.451	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	60	PHE	0	-0.017	-0.002	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	61	GLN	0	0.003	-0.015	25.336	0.030	0.030	0.000	0.000	0.000	0.000
32	A	62	ASP	-1	-0.888	-0.942	27.689	0.143	0.143	0.000	0.000	0.000	0.000
33	A	63	ARG	1	0.831	0.932	29.103	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	64	PHE	0	-0.024	-0.025	24.637	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	65	PRO	0	0.073	0.040	25.387	0.023	0.023	0.000	0.000	0.000	0.000
36	A	66	THR	0	-0.056	-0.027	22.695	0.001	0.001	0.000	0.000	0.000	0.000
37	A	67	LEU	0	-0.080	-0.032	19.213	0.044	0.044	0.000	0.000	0.000	0.000
38	A	68	SER	0	0.032	0.013	21.032	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	69	VAL	0	0.000	0.002	20.631	0.036	0.036	0.000	0.000	0.000	0.000
40	A	70	LYS	1	0.872	0.951	19.407	-0.301	-0.301	0.000	0.000	0.000	0.000
41	A	71	LEU	0	0.029	0.020	20.750	0.002	0.002	0.000	0.000	0.000	0.000
42	A	72	ILE	0	-0.101	-0.051	18.800	0.010	0.010	0.000	0.000	0.000	0.000
43	A	73	ASP	-1	-0.824	-0.899	22.075	0.089	0.089	0.000	0.000	0.000	0.000
44	A	74	ALA	0	-0.055	-0.060	20.491	0.019	0.019	0.000	0.000	0.000	0.000
45	A	75	GLY	0	0.038	0.019	22.115	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	76	LYS	1	0.802	0.872	25.147	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	77	ASP	-1	-0.832	-0.904	27.408	0.002	0.002	0.000	0.000	0.000	0.000
48	A	78	TYR	0	0.057	0.002	25.345	0.007	0.007	0.000	0.000	0.000	0.000
49	A	79	ASP	-1	-0.809	-0.863	24.014	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	80	GLU	-1	-0.833	-0.897	23.505	0.023	0.023	0.000	0.000	0.000	0.000
51	A	81	VAL	0	0.006	0.015	20.590	0.005	0.005	0.000	0.000	0.000	0.000
52	A	82	ALA	0	-0.014	0.003	19.606	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	83	GLN	0	-0.010	-0.018	18.742	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	84	LYS	1	0.881	0.964	17.733	-0.168	-0.168	0.000	0.000	0.000	0.000
55	A	85	PHE	0	0.009	-0.012	12.712	0.019	0.019	0.000	0.000	0.000	0.000
56	A	86	ASN	0	-0.031	-0.025	13.978	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	87	ALA	0	-0.026	-0.005	14.091	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	88	ALA	0	0.014	0.003	12.282	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	89	LEU	0	0.000	0.003	9.697	0.027	0.027	0.000	0.000	0.000	0.000
60	A	90	ILE	0	-0.036	0.007	8.230	-0.287	-0.287	0.000	0.000	0.000	0.000
61	A	91	GLY	0	0.005	0.014	6.604	-0.219	-0.219	0.000	0.000	0.000	0.000
62	A	92	THR	0	0.021	-0.003	3.915	-0.485	-0.206	0.008	-0.091	-0.196	0.000
63	A	93	ASP	-1	-0.940	-0.966	6.479	1.066	1.066	0.000	0.000	0.000	0.000
64	A	94	VAL	0	-0.018	0.002	8.684	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	95	PRO	0	0.011	0.006	11.249	0.125	0.125	0.000	0.000	0.000	0.000
66	A	96	ASP	-1	-0.756	-0.852	12.825	0.689	0.689	0.000	0.000	0.000	0.000
67	A	97	VAL	0	-0.004	-0.007	14.343	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	98	VAL	0	-0.030	-0.016	16.484	0.020	0.020	0.000	0.000	0.000	0.000
69	A	99	LEU	0	0.007	0.016	18.763	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	100	LEU	0	-0.034	-0.015	17.959	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	101	ASP	-1	-0.745	-0.875	22.597	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	102	ASP	-1	-0.804	-0.898	25.117	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	103	ARG	1	0.740	0.852	26.318	0.042	0.042	0.000	0.000	0.000	0.000
74	A	104	TRP	0	-0.054	-0.062	21.178	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	105	TRP	0	-0.001	0.015	20.524	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	106	PHE	0	0.051	0.035	19.853	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	107	HIS	0	-0.049	-0.019	18.489	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	108	PHE	0	0.006	-0.005	15.714	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	109	ALA	0	0.047	0.034	15.546	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	110	LEU	0	-0.022	-0.004	16.498	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	111	SER	0	-0.118	-0.067	14.559	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	112	GLY	0	0.026	0.013	12.634	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	113	VAL	0	-0.051	-0.021	10.404	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	114	LEU	0	-0.035	-0.011	11.559	0.080	0.080	0.000	0.000	0.000	0.000
85	A	115	THR	0	-0.021	-0.026	12.835	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	116	ALA	0	-0.002	0.005	14.123	0.028	0.028	0.000	0.000	0.000	0.000
87	A	117	LEU	0	0.002	-0.007	17.331	0.021	0.021	0.000	0.000	0.000	0.000
88	A	118	ASP	-1	-0.780	-0.858	19.501	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	119	ASP	-1	-0.893	-0.948	18.713	-0.097	-0.097	0.000	0.000	0.000	0.000
90	A	120	LEU	0	-0.008	-0.006	15.728	0.027	0.027	0.000	0.000	0.000	0.000
91	A	121	PHE	0	-0.006	-0.023	20.102	0.022	0.022	0.000	0.000	0.000	0.000
92	A	122	GLY	0	0.014	0.016	23.693	0.010	0.010	0.000	0.000	0.000	0.000
93	A	123	GLN	0	-0.049	-0.027	18.110	0.006	0.006	0.000	0.000	0.000	0.000
94	A	124	VAL	0	-0.064	-0.040	21.196	0.019	0.019	0.000	0.000	0.000	0.000
95	A	125	GLY	0	-0.011	0.012	24.044	0.005	0.005	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.036	-0.025	24.593	0.002	0.002	0.000	0.000	0.000	0.000
97	A	127	ASP	-1	-0.785	-0.882	27.580	0.009	0.009	0.000	0.000	0.000	0.000
98	A	128	THR	0	0.024	-0.003	27.236	0.003	0.003	0.000	0.000	0.000	0.000
99	A	129	THR	0	-0.012	-0.007	30.095	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	130	ASP	-1	-0.726	-0.823	33.813	0.021	0.021	0.000	0.000	0.000	0.000
101	A	131	TYR	0	-0.033	-0.018	28.124	0.003	0.003	0.000	0.000	0.000	0.000
102	A	132	VAL	0	-0.010	0.000	32.940	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.810	-0.897	33.150	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	134	SER	0	-0.014	-0.020	32.626	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	135	LEU	0	0.026	0.001	31.710	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	136	LEU	0	-0.001	-0.004	26.539	0.002	0.002	0.000	0.000	0.000	0.000
107	A	137	ALA	0	0.045	0.014	27.714	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	138	ASP	-1	-0.763	-0.858	28.666	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	139	TYR	0	-0.045	-0.032	23.553	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	140	GLU	-1	-0.858	-0.920	23.520	-0.124	-0.124	0.000	0.000	0.000	0.000
111	A	141	PHE	0	-0.014	-0.026	22.007	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	142	ASN	0	-0.049	-0.020	23.289	0.000	0.000	0.000	0.000	0.000	0.000
113	A	143	GLY	0	0.009	0.005	24.693	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	144	ARG	1	0.867	0.938	19.281	0.199	0.199	0.000	0.000	0.000	0.000
115	A	145	HIS	0	-0.031	-0.034	22.463	0.000	0.000	0.000	0.000	0.000	0.000
116	A	146	TYR	0	-0.016	-0.015	16.286	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	147	ALA	0	-0.051	-0.027	19.171	0.006	0.006	0.000	0.000	0.000	0.000
118	A	148	VAL	0	0.014	0.017	21.787	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	149	PRO	0	-0.043	0.000	24.915	0.007	0.007	0.000	0.000	0.000	0.000
120	A	150	TYR	0	-0.016	-0.051	26.824	0.010	0.010	0.000	0.000	0.000	0.000
121	A	151	ALA	0	0.002	0.014	28.809	0.004	0.004	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.748	0.865	29.238	0.010	0.010	0.000	0.000	0.000	0.000
123	A	153	SER	0	0.002	-0.001	32.742	0.003	0.003	0.000	0.000	0.000	0.000
124	A	154	THR	0	0.054	0.020	35.599	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	155	PRO	0	-0.005	-0.006	38.346	0.004	0.004	0.000	0.000	0.000	0.000
126	A	156	LEU	0	0.020	0.022	41.286	0.001	0.001	0.000	0.000	0.000	0.000
127	A	157	PHE	0	-0.015	-0.004	44.668	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	158	TYR	0	-0.017	-0.028	43.958	0.003	0.003	0.000	0.000	0.000	0.000
129	A	159	TYR	0	-0.011	-0.038	50.198	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	160	ASN	0	-0.002	0.005	54.036	0.001	0.001	0.000	0.000	0.000	0.000
131	A	161	LYS	1	0.847	0.912	56.832	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.018	0.021	59.608	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	163	ALA	0	0.007	-0.002	59.602	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	164	TRP	0	0.055	-0.002	55.398	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.037	-0.017	61.470	0.000	0.000	0.000	0.000	0.000	0.000
136	A	166	GLN	0	-0.043	-0.020	64.850	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	167	ALA	0	-0.020	0.000	63.171	0.000	0.000	0.000	0.000	0.000	0.000
138	A	168	GLY	0	-0.011	0.003	65.320	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	169	LEU	0	-0.032	-0.009	60.043	0.000	0.000	0.000	0.000	0.000	0.000
140	A	170	PRO	0	-0.025	-0.012	60.566	0.001	0.001	0.000	0.000	0.000	0.000
141	A	171	ASP	-1	-0.805	-0.894	58.369	0.002	0.002	0.000	0.000	0.000	0.000
142	A	172	ARG	1	0.750	0.843	56.094	0.009	0.009	0.000	0.000	0.000	0.000
143	A	173	GLY	0	0.071	0.038	53.026	0.000	0.000	0.000	0.000	0.000	0.000
144	A	174	PRO	0	-0.051	-0.010	52.787	0.000	0.000	0.000	0.000	0.000	0.000
145	A	175	GLN	0	0.032	-0.001	53.254	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	176	SER	0	-0.004	0.003	52.785	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	177	TRP	0	0.063	0.017	47.394	0.002	0.002	0.000	0.000	0.000	0.000
148	A	178	SER	0	0.032	0.003	52.874	0.000	0.000	0.000	0.000	0.000	0.000
149	A	179	GLU	-1	-0.746	-0.825	56.241	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	180	PHE	0	0.004	-0.006	53.630	0.001	0.001	0.000	0.000	0.000	0.000
151	A	181	ASP	-1	-0.792	-0.877	55.843	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	182	GLU	-1	-0.870	-0.914	57.334	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	183	TRP	0	-0.007	-0.015	56.957	0.001	0.001	0.000	0.000	0.000	0.000
154	A	184	GLY	0	0.008	0.015	58.571	0.001	0.001	0.000	0.000	0.000	0.000
155	A	185	PRO	0	0.015	-0.012	59.207	0.001	0.001	0.000	0.000	0.000	0.000
156	A	186	GLU	-1	-0.772	-0.845	62.581	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	187	LEU	0	-0.006	-0.017	58.009	0.001	0.001	0.000	0.000	0.000	0.000
158	A	188	GLN	0	-0.009	-0.016	59.645	0.000	0.000	0.000	0.000	0.000	0.000
159	A	189	ARG	1	0.770	0.862	62.152	0.005	0.005	0.000	0.000	0.000	0.000
160	A	190	VAL	0	-0.046	-0.016	63.048	0.001	0.001	0.000	0.000	0.000	0.000
161	A	191	VAL	0	-0.069	-0.011	59.156	0.001	0.001	0.000	0.000	0.000	0.000
162	A	192	GLY	0	0.016	0.021	62.445	0.001	0.001	0.000	0.000	0.000	0.000
163	A	193	ALA	0	-0.007	-0.023	62.825	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	194	GLY	0	-0.021	-0.014	60.234	0.001	0.001	0.000	0.000	0.000	0.000
165	A	195	ARG	1	0.832	0.919	57.876	0.001	0.001	0.000	0.000	0.000	0.000
166	A	196	SER	0	0.010	0.012	55.267	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	197	ALA	0	0.040	0.031	56.762	0.001	0.001	0.000	0.000	0.000	0.000
168	A	198	HIS	1	0.811	0.910	49.305	0.014	0.014	0.000	0.000	0.000	0.000
169	A	199	GLY	0	0.051	0.039	50.423	0.000	0.000	0.000	0.000	0.000	0.000
170	A	200	TRP	0	-0.036	-0.040	46.596	0.000	0.000	0.000	0.000	0.000	0.000
171	A	201	ALA	0	0.042	0.014	42.323	0.001	0.001	0.000	0.000	0.000	0.000
172	A	202	ASN	0	0.093	0.037	40.879	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	203	ALA	0	-0.008	-0.033	39.887	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	204	ASP	-1	-0.836	-0.889	36.969	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.006	-0.003	36.635	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	206	ILE	0	-0.029	0.013	38.787	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	207	SER	0	0.004	0.000	36.416	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	208	TRP	0	-0.076	-0.024	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	209	THR	0	0.008	-0.019	37.877	0.001	0.001	0.000	0.000	0.000	0.000
180	A	210	PHE	0	-0.002	-0.008	41.541	0.001	0.001	0.000	0.000	0.000	0.000
181	A	211	GLN	0	-0.006	-0.012	35.383	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	212	GLY	0	0.073	0.045	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	213	PRO	0	-0.004	-0.011	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	214	ASN	0	-0.031	-0.015	41.242	0.000	0.000	0.000	0.000	0.000	0.000
185	A	215	TRP	0	-0.042	-0.029	36.568	0.001	0.001	0.000	0.000	0.000	0.000
186	A	216	ALA	0	-0.001	0.008	43.650	0.000	0.000	0.000	0.000	0.000	0.000
187	A	217	PHE	0	-0.090	-0.046	47.080	0.001	0.001	0.000	0.000	0.000	0.000
188	A	218	GLY	0	0.005	0.007	46.013	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	219	GLY	0	-0.031	-0.006	44.550	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	220	ALA	0	0.032	-0.005	39.068	0.001	0.001	0.000	0.000	0.000	0.000
191	A	221	TYR	0	-0.086	-0.068	36.257	0.000	0.000	0.000	0.000	0.000	0.000
192	A	222	SER	0	-0.023	-0.031	33.892	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	223	ASP	-1	-0.786	-0.852	36.789	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	224	LYS	1	0.849	0.899	32.331	0.076	0.076	0.000	0.000	0.000	0.000
195	A	225	TRP	0	0.054	0.011	25.922	0.004	0.004	0.000	0.000	0.000	0.000
196	A	226	THR	0	-0.020	0.009	32.318	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	227	LEU	0	-0.004	-0.009	33.851	0.006	0.006	0.000	0.000	0.000	0.000
198	A	228	THR	0	0.009	-0.017	37.311	0.000	0.000	0.000	0.000	0.000	0.000
199	A	229	LEU	0	-0.001	0.010	38.661	0.005	0.005	0.000	0.000	0.000	0.000
200	A	230	THR	0	-0.050	-0.046	42.025	0.002	0.002	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.899	-0.933	43.458	-0.059	-0.059	0.000	0.000	0.000	0.000
202	A	232	PRO	0	0.005	-0.008	46.031	0.002	0.002	0.000	0.000	0.000	0.000
203	A	233	ALA	0	0.038	0.035	46.891	0.002	0.002	0.000	0.000	0.000	0.000
204	A	234	THR	0	0.032	0.012	42.592	0.003	0.003	0.000	0.000	0.000	0.000
205	A	235	ILE	0	-0.018	-0.006	45.856	0.002	0.002	0.000	0.000	0.000	0.000
206	A	236	ALA	0	-0.009	0.007	48.454	0.002	0.002	0.000	0.000	0.000	0.000
207	A	237	ALA	0	0.043	0.031	46.818	0.002	0.002	0.000	0.000	0.000	0.000
208	A	238	GLY	0	0.021	0.001	47.513	0.002	0.002	0.000	0.000	0.000	0.000
209	A	239	ASN	0	-0.065	-0.056	48.128	0.003	0.003	0.000	0.000	0.000	0.000
210	A	240	PHE	0	0.015	0.017	50.537	0.002	0.002	0.000	0.000	0.000	0.000
211	A	241	TYR	0	-0.008	-0.020	46.711	0.002	0.002	0.000	0.000	0.000	0.000
212	A	242	ARG	1	0.871	0.941	50.365	0.031	0.031	0.000	0.000	0.000	0.000
213	A	243	ASN	0	-0.024	-0.033	52.041	0.002	0.002	0.000	0.000	0.000	0.000
214	A	244	SER	0	0.025	0.020	52.360	0.002	0.002	0.000	0.000	0.000	0.000
215	A	245	ILE	0	-0.061	-0.014	49.935	0.001	0.001	0.000	0.000	0.000	0.000
216	A	246	HIS	0	-0.074	-0.039	52.879	0.001	0.001	0.000	0.000	0.000	0.000
217	A	247	GLY	0	-0.036	-0.020	57.111	0.001	0.001	0.000	0.000	0.000	0.000
218	A	248	LYS	1	0.762	0.852	58.634	0.017	0.017	0.000	0.000	0.000	0.000
219	A	249	GLY	0	-0.011	0.011	58.683	0.001	0.001	0.000	0.000	0.000	0.000
220	A	250	TYR	0	-0.055	-0.042	55.085	0.001	0.001	0.000	0.000	0.000	0.000
221	A	251	ALA	0	-0.037	-0.026	52.633	0.001	0.001	0.000	0.000	0.000	0.000
222	A	252	ALA	0	0.044	0.024	52.590	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	253	VAL	0	-0.055	-0.030	46.460	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	254	ALA	0	0.011	0.011	47.648	0.001	0.001	0.000	0.000	0.000	0.000
225	A	255	ASN	0	-0.071	-0.037	44.499	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	256	ASP	-1	-0.865	-0.946	43.979	0.005	0.005	0.000	0.000	0.000	0.000
227	A	257	ILE	0	-0.003	0.002	43.992	0.002	0.002	0.000	0.000	0.000	0.000
228	A	258	ALA	0	0.019	0.008	44.497	0.000	0.000	0.000	0.000	0.000	0.000
229	A	259	ASN	0	0.004	0.001	46.507	0.002	0.002	0.000	0.000	0.000	0.000
230	A	260	GLU	-1	-0.800	-0.893	48.578	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	261	PHE	0	-0.034	-0.005	49.726	0.000	0.000	0.000	0.000	0.000	0.000
232	A	262	ALA	0	0.001	0.000	50.056	0.000	0.000	0.000	0.000	0.000	0.000
233	A	263	THR	0	-0.037	-0.049	51.996	0.000	0.000	0.000	0.000	0.000	0.000
234	A	264	GLY	0	-0.006	0.007	54.413	0.000	0.000	0.000	0.000	0.000	0.000
235	A	265	ILE	0	-0.007	0.005	53.940	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	266	LEU	0	-0.008	0.002	50.380	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	267	ALA	0	0.015	0.006	54.576	0.001	0.001	0.000	0.000	0.000	0.000
238	A	268	SER	0	0.005	-0.011	52.831	0.000	0.000	0.000	0.000	0.000	0.000
239	A	269	ALA	0	-0.010	0.001	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	270	VAL	0	-0.021	0.003	43.746	0.000	0.000	0.000	0.000	0.000	0.000
241	A	271	ALA	0	0.011	0.010	42.894	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	272	SER	0	0.042	0.016	38.404	0.001	0.001	0.000	0.000	0.000	0.000
243	A	273	THR	0	0.073	0.036	39.267	0.001	0.001	0.000	0.000	0.000	0.000
244	A	274	GLY	0	0.035	0.026	38.806	0.003	0.003	0.000	0.000	0.000	0.000
245	A	275	SER	0	-0.033	-0.025	39.773	0.002	0.002	0.000	0.000	0.000	0.000
246	A	276	LEU	0	0.014	0.024	42.735	0.001	0.001	0.000	0.000	0.000	0.000
247	A	277	ALA	0	0.039	0.032	42.783	0.000	0.000	0.000	0.000	0.000	0.000
248	A	278	GLY	0	0.040	0.017	44.066	0.001	0.001	0.000	0.000	0.000	0.000
249	A	279	ILE	0	-0.005	-0.002	45.511	0.000	0.000	0.000	0.000	0.000	0.000
250	A	280	THR	0	-0.042	-0.036	48.036	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	281	ALA	0	-0.032	0.000	47.954	0.000	0.000	0.000	0.000	0.000	0.000
252	A	282	SER	0	-0.052	-0.033	48.706	0.001	0.001	0.000	0.000	0.000	0.000
253	A	283	ALA	0	-0.018	0.002	51.426	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	284	ARG	1	0.895	0.945	53.818	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	285	PHE	0	-0.022	-0.011	54.489	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	286	ASP	-1	-0.814	-0.902	56.981	0.008	0.008	0.000	0.000	0.000	0.000
257	A	287	PHE	0	-0.037	-0.032	50.009	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	288	GLY	0	0.044	0.040	53.900	0.002	0.002	0.000	0.000	0.000	0.000
259	A	289	ALA	0	-0.025	-0.033	48.372	0.000	0.000	0.000	0.000	0.000	0.000
260	A	290	ALA	0	-0.012	0.002	49.381	0.001	0.001	0.000	0.000	0.000	0.000
261	A	291	PRO	0	0.055	0.024	46.256	0.000	0.000	0.000	0.000	0.000	0.000
262	A	292	LEU	0	-0.043	-0.033	43.219	0.000	0.000	0.000	0.000	0.000	0.000
263	A	293	PRO	0	-0.036	-0.010	46.883	0.000	0.000	0.000	0.000	0.000	0.000
264	A	294	THR	0	0.010	0.010	46.857	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	295	GLY	0	0.017	0.008	47.075	0.000	0.000	0.000	0.000	0.000	0.000
266	A	296	PRO	0	-0.038	-0.026	48.560	0.002	0.002	0.000	0.000	0.000	0.000
267	A	297	ASP	-1	-0.925	-0.959	49.581	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	298	ALA	0	-0.023	-0.006	48.991	0.000	0.000	0.000	0.000	0.000	0.000
269	A	299	ALA	0	-0.010	0.003	45.455	0.000	0.000	0.000	0.000	0.000	0.000
270	A	300	PRO	0	0.020	-0.001	41.330	0.000	0.000	0.000	0.000	0.000	0.000
271	A	301	ALA	0	-0.005	0.007	42.324	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	302	CYS	0	-0.071	-0.026	41.419	0.001	0.001	0.000	0.000	0.000	0.000
273	A	303	PRO	0	-0.022	0.000	36.495	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	304	THR	0	0.039	-0.005	32.710	0.005	0.005	0.000	0.000	0.000	0.000
275	A	305	GLY	0	0.026	0.004	32.233	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	306	GLY	0	-0.015	0.017	31.089	0.006	0.006	0.000	0.000	0.000	0.000
277	A	307	ALA	0	0.004	-0.013	26.093	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	308	GLY	0	0.047	0.021	25.266	0.007	0.007	0.000	0.000	0.000	0.000
279	A	309	LEU	0	-0.048	-0.011	21.795	0.001	0.001	0.000	0.000	0.000	0.000
280	A	310	ALA	0	0.053	0.023	17.830	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	311	ILE	0	0.043	0.023	13.832	0.039	0.039	0.000	0.000	0.000	0.000
282	A	312	PRO	0	0.013	0.007	11.300	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	313	ALA	0	0.017	0.016	9.328	0.074	0.074	0.000	0.000	0.000	0.000
284	A	314	LYS	1	0.794	0.886	4.628	1.366	1.490	-0.001	-0.024	-0.099	0.000
285	A	315	LEU	0	-0.007	0.005	6.670	0.402	0.402	0.000	0.000	0.000	0.000
286	A	316	SER	0	-0.002	-0.007	8.363	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	317	GLU	-1	-0.806	-0.906	9.135	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	318	GLU	-1	-0.867	-0.938	12.156	0.745	0.745	0.000	0.000	0.000	0.000
289	A	319	ARG	1	0.748	0.841	10.341	-0.929	-0.929	0.000	0.000	0.000	0.000
290	A	320	LYS	1	0.835	0.925	9.315	-0.061	-0.061	0.000	0.000	0.000	0.000
291	A	321	VAL	0	0.021	0.013	14.643	-0.051	-0.051	0.000	0.000	0.000	0.000
292	A	322	ASN	0	-0.022	-0.020	16.154	-0.095	-0.095	0.000	0.000	0.000	0.000
293	A	323	ALA	0	0.026	0.011	16.139	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	324	LEU	0	0.017	0.005	18.157	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	325	LYS	1	0.878	0.947	20.432	-0.270	-0.270	0.000	0.000	0.000	0.000
296	A	326	PHE	0	0.012	0.010	21.323	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	327	ILE	0	0.027	0.010	19.590	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	328	ALA	0	0.018	0.026	23.643	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	329	PHE	0	-0.014	0.001	26.046	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	330	VAL	0	-0.026	-0.017	25.748	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	331	THR	0	-0.040	-0.021	27.174	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	332	ASN	0	0.008	0.020	29.609	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	333	PRO	0	0.035	0.008	32.057	0.001	0.001	0.000	0.000	0.000	0.000
304	A	334	THR	0	0.021	-0.005	35.802	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	335	ASN	0	-0.054	-0.034	30.987	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	336	THR	0	-0.002	0.015	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	337	ALA	0	0.035	0.022	34.150	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	338	TYR	0	-0.009	-0.006	34.374	0.002	0.002	0.000	0.000	0.000	0.000
309	A	339	PHE	0	0.029	-0.009	30.577	0.000	0.000	0.000	0.000	0.000	0.000
310	A	340	SER	0	-0.008	0.011	34.974	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	341	GLN	0	-0.029	-0.042	37.674	0.001	0.001	0.000	0.000	0.000	0.000
312	A	342	GLN	0	-0.090	-0.040	36.524	0.007	0.007	0.000	0.000	0.000	0.000
313	A	343	THR	0	-0.078	-0.054	33.925	0.000	0.000	0.000	0.000	0.000	0.000
314	A	344	GLY	0	-0.014	0.005	37.335	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	345	TYR	0	-0.063	-0.034	33.014	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	346	LEU	0	-0.027	-0.003	36.049	0.003	0.003	0.000	0.000	0.000	0.000
317	A	347	PRO	0	0.021	0.010	35.194	0.001	0.001	0.000	0.000	0.000	0.000
318	A	348	VAL	0	-0.017	-0.018	30.478	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	349	ARG	1	0.748	0.865	30.990	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	350	LYS	1	0.791	0.870	35.198	0.007	0.007	0.000	0.000	0.000	0.000
321	A	351	SER	0	-0.013	-0.047	37.335	0.002	0.002	0.000	0.000	0.000	0.000
322	A	352	ALA	0	-0.002	0.001	37.388	0.003	0.003	0.000	0.000	0.000	0.000
323	A	353	VAL	0	-0.027	-0.013	39.352	0.002	0.002	0.000	0.000	0.000	0.000
324	A	354	ASP	-1	-0.895	-0.950	42.419	0.021	0.021	0.000	0.000	0.000	0.000
325	A	355	ASP	-1	-0.826	-0.866	40.316	0.052	0.052	0.000	0.000	0.000	0.000
326	A	356	ALA	0	-0.022	-0.023	42.604	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	357	SER	0	-0.042	-0.031	41.750	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	358	GLU	-1	-0.764	-0.896	41.290	0.030	0.030	0.000	0.000	0.000	0.000
329	A	359	ARG	1	0.822	0.913	43.710	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	360	HIS	0	-0.051	-0.016	47.104	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	361	TYR	0	0.024	0.018	41.876	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	362	LEU	0	0.007	-0.007	43.735	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	363	ALA	0	-0.072	-0.033	47.580	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	364	ASP	-1	-0.840	-0.907	49.608	0.027	0.027	0.000	0.000	0.000	0.000
335	A	365	ASN	0	-0.102	-0.047	47.335	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	366	PRO	0	0.029	0.006	48.507	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	367	ARG	1	0.900	0.939	48.716	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	368	ALA	0	0.028	0.015	44.284	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	369	ARG	1	0.926	0.971	44.630	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	370	VAL	0	-0.018	-0.004	46.076	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	371	ALA	0	-0.034	-0.021	42.495	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	372	LEU	0	-0.009	0.002	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	373	ASP	-1	-0.881	-0.948	42.457	0.004	0.004	0.000	0.000	0.000	0.000
344	A	374	GLN	0	0.002	0.002	42.176	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	375	LEU	0	0.004	0.002	37.366	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	376	PRO	0	-0.024	-0.004	39.709	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	377	HIS	0	-0.018	0.009	41.600	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	378	THR	0	-0.073	-0.030	38.042	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	379	ARG	1	0.893	0.937	37.207	0.050	0.050	0.000	0.000	0.000	0.000
350	A	380	THR	0	0.035	0.019	31.738	0.003	0.003	0.000	0.000	0.000	0.000
351	A	381	GLN	0	-0.007	-0.008	31.933	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	382	ASP	-1	-0.716	-0.824	32.526	-0.067	-0.067	0.000	0.000	0.000	0.000
353	A	383	TYR	0	0.033	0.005	29.722	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	384	ALA	0	-0.010	-0.011	30.388	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	385	ARG	1	0.776	0.860	32.176	0.049	0.049	0.000	0.000	0.000	0.000
356	A	386	VAL	0	-0.023	-0.007	28.444	0.000	0.000	0.000	0.000	0.000	0.000
357	A	387	PHE	0	0.009	0.005	25.983	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	388	LEU	0	-0.027	0.003	26.251	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	389	PRO	0	-0.003	-0.019	24.787	0.011	0.011	0.000	0.000	0.000	0.000
360	A	390	GLY	0	0.059	0.036	27.335	0.002	0.002	0.000	0.000	0.000	0.000
361	A	391	GLY	0	0.014	0.006	30.252	0.008	0.008	0.000	0.000	0.000	0.000
362	A	392	ASP	-1	-0.771	-0.881	31.185	-0.058	-0.058	0.000	0.000	0.000	0.000
363	A	393	ARG	1	0.818	0.920	32.220	0.043	0.043	0.000	0.000	0.000	0.000
364	A	394	ILE	0	-0.031	-0.019	32.946	0.005	0.005	0.000	0.000	0.000	0.000
365	A	395	ILE	0	0.010	0.002	35.493	0.004	0.004	0.000	0.000	0.000	0.000
366	A	396	SER	0	-0.057	-0.033	36.863	0.005	0.005	0.000	0.000	0.000	0.000
367	A	397	ALA	0	0.023	0.011	38.799	0.004	0.004	0.000	0.000	0.000	0.000
368	A	398	GLY	0	-0.029	-0.026	40.583	0.002	0.002	0.000	0.000	0.000	0.000
369	A	399	LEU	0	0.029	0.010	40.986	0.002	0.002	0.000	0.000	0.000	0.000
370	A	400	GLU	-1	-0.784	-0.883	43.252	-0.023	-0.023	0.000	0.000	0.000	0.000
371	A	401	SER	0	-0.068	-0.031	44.693	0.003	0.003	0.000	0.000	0.000	0.000
372	A	402	ILE	0	-0.042	-0.024	45.800	0.001	0.001	0.000	0.000	0.000	0.000
373	A	403	GLY	0	0.039	0.027	47.798	0.002	0.002	0.000	0.000	0.000	0.000
374	A	404	LEU	0	0.017	0.004	46.972	0.001	0.001	0.000	0.000	0.000	0.000
375	A	405	ARG	1	0.873	0.932	46.054	0.033	0.033	0.000	0.000	0.000	0.000
376	A	406	GLY	0	0.074	0.062	51.815	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	407	ALA	0	-0.039	-0.006	49.035	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	408	ASP	-1	-0.758	-0.880	51.171	-0.040	-0.040	0.000	0.000	0.000	0.000
379	A	409	VAL	0	0.047	0.043	47.522	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	410	THR	0	0.014	0.014	47.452	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	411	LYS	1	0.926	0.962	47.623	0.041	0.041	0.000	0.000	0.000	0.000
382	A	412	THR	0	-0.057	-0.039	44.239	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	413	PHE	0	0.040	0.006	43.026	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	414	THR	0	0.002	-0.007	42.581	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	415	ASN	0	-0.048	-0.019	42.070	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	416	ILE	0	0.030	0.015	38.118	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	417	GLN	0	0.092	0.052	38.078	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	418	LYS	1	0.876	0.940	37.593	0.065	0.065	0.000	0.000	0.000	0.000
389	A	419	ARG	1	0.904	0.951	36.284	0.062	0.062	0.000	0.000	0.000	0.000
390	A	420	LEU	0	0.027	0.017	33.636	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	421	GLN	0	0.009	-0.008	32.657	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	422	VAL	0	-0.009	-0.004	32.473	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	423	ILE	0	-0.034	-0.020	28.833	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	424	LEU	0	0.044	0.016	28.355	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	425	ASP	-1	-0.814	-0.903	27.770	-0.156	-0.156	0.000	0.000	0.000	0.000
396	A	426	ARG	1	0.823	0.916	26.753	0.152	0.152	0.000	0.000	0.000	0.000
397	A	427	GLN	0	-0.032	-0.006	24.320	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	428	ILE	0	-0.012	0.002	23.081	-0.023	-0.023	0.000	0.000	0.000	0.000
399	A	429	MET	0	0.052	0.037	23.854	-0.020	-0.020	0.000	0.000	0.000	0.000
400	A	430	ARG	1	0.929	0.960	22.777	0.235	0.235	0.000	0.000	0.000	0.000
401	A	431	LYS	1	0.874	0.926	19.177	0.278	0.278	0.000	0.000	0.000	0.000
402	A	432	LEU	0	0.005	0.013	20.435	-0.019	-0.019	0.000	0.000	0.000	0.000
403	A	433	ALA	0	-0.035	0.005	20.966	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:SER)