FMO DATABASE

FMODB ID: 6Y13Z

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	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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6754321.40316
FMO2-HF: Nuclear repulsion	6603902.536153
FMO2-HF: Total energy	-150418.867008
FMO2-MP2: Total energy	-150869.628951

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.
-1.036	1.313	-0.019	-1.212	-1.118	0

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 : -0.011 / q_NPA : -0.013

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	0.789	0.885	3.811	-1.301	0.732	-0.034	-1.109	-0.891	0.001
4	A	34	SER	0	-0.017	-0.015	5.752	0.491	0.491	0.000	0.000	0.000	0.000
5	A	35	GLY	0	0.027	0.013	8.072	-0.230	-0.230	0.000	0.000	0.000	0.000
6	A	36	SER	0	0.010	0.001	11.151	0.012	0.012	0.000	0.000	0.000	0.000
7	A	37	GLY	0	0.019	0.025	13.454	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	38	PRO	0	0.042	0.009	15.118	0.037	0.037	0.000	0.000	0.000	0.000
9	A	39	ILE	0	0.015	0.017	15.872	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.853	-0.911	14.587	-0.323	-0.323	0.000	0.000	0.000	0.000
11	A	41	PHE	0	-0.009	-0.012	17.134	0.000	0.000	0.000	0.000	0.000	0.000
12	A	42	TRP	0	0.011	-0.013	14.979	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	43	SER	0	0.010	-0.022	20.299	0.015	0.015	0.000	0.000	0.000	0.000
14	A	44	SER	0	0.037	0.023	23.848	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	45	HIS	0	-0.076	-0.060	26.189	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	46	PRO	0	-0.002	0.019	28.097	0.003	0.003	0.000	0.000	0.000	0.000
17	A	47	GLY	0	0.053	0.012	31.051	0.006	0.006	0.000	0.000	0.000	0.000
18	A	48	GLN	0	-0.034	-0.014	33.610	0.002	0.002	0.000	0.000	0.000	0.000
19	A	49	SER	0	0.027	0.011	31.321	0.001	0.001	0.000	0.000	0.000	0.000
20	A	50	SER	0	0.052	0.026	30.144	0.005	0.005	0.000	0.000	0.000	0.000
21	A	51	ALA	0	-0.032	-0.026	30.998	0.001	0.001	0.000	0.000	0.000	0.000
22	A	52	ALA	0	0.062	0.038	33.374	0.004	0.004	0.000	0.000	0.000	0.000
23	A	53	GLU	-1	-0.711	-0.826	27.607	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	54	ARG	1	0.911	0.949	28.845	0.074	0.074	0.000	0.000	0.000	0.000
25	A	55	GLU	-1	-0.835	-0.883	30.016	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	56	LEU	0	-0.020	-0.013	29.479	0.008	0.008	0.000	0.000	0.000	0.000
27	A	57	ILE	0	-0.011	-0.010	24.862	0.008	0.008	0.000	0.000	0.000	0.000
28	A	58	GLY	0	-0.002	0.006	27.660	0.006	0.006	0.000	0.000	0.000	0.000
29	A	59	ARG	1	0.875	0.922	30.345	0.005	0.005	0.000	0.000	0.000	0.000
30	A	60	PHE	0	-0.015	-0.010	22.638	0.007	0.007	0.000	0.000	0.000	0.000
31	A	61	GLN	0	0.003	-0.017	25.005	0.001	0.001	0.000	0.000	0.000	0.000
32	A	62	ASP	-1	-0.896	-0.926	27.592	0.011	0.011	0.000	0.000	0.000	0.000
33	A	63	ARG	1	0.845	0.934	29.384	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	64	PHE	0	-0.047	-0.038	24.819	0.019	0.019	0.000	0.000	0.000	0.000
35	A	65	PRO	0	0.069	0.042	25.721	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	66	THR	0	-0.047	-0.027	22.620	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	67	LEU	0	-0.080	-0.028	19.404	0.004	0.004	0.000	0.000	0.000	0.000
38	A	68	SER	0	0.025	0.014	20.882	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	69	VAL	0	-0.001	-0.002	20.316	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	70	LYS	1	0.920	0.974	19.328	0.167	0.167	0.000	0.000	0.000	0.000
41	A	71	LEU	0	-0.006	-0.006	20.776	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	72	ILE	0	-0.100	-0.056	18.635	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	73	ASP	-1	-0.849	-0.925	22.061	-0.143	-0.143	0.000	0.000	0.000	0.000
44	A	74	ALA	0	-0.097	-0.063	20.674	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	75	GLY	0	0.020	0.006	22.275	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	76	LYS	1	0.952	0.982	25.166	0.130	0.130	0.000	0.000	0.000	0.000
47	A	77	ASP	-1	-0.869	-0.944	27.392	-0.113	-0.113	0.000	0.000	0.000	0.000
48	A	78	TYR	0	0.036	-0.013	25.424	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	79	ASP	-1	-0.838	-0.893	24.154	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	80	GLU	-1	-0.906	-0.955	23.637	-0.186	-0.186	0.000	0.000	0.000	0.000
51	A	81	VAL	0	0.006	0.012	20.497	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	82	ALA	0	-0.011	0.005	19.621	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	83	GLN	0	0.003	-0.009	18.674	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	84	LYS	1	0.928	0.992	17.554	0.300	0.300	0.000	0.000	0.000	0.000
55	A	85	PHE	0	-0.008	-0.022	12.730	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	86	ASN	0	-0.001	-0.016	13.918	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	87	ALA	0	-0.029	-0.011	13.759	-0.071	-0.071	0.000	0.000	0.000	0.000
58	A	88	ALA	0	0.010	0.006	12.104	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	89	LEU	0	-0.017	-0.003	9.594	-0.249	-0.249	0.000	0.000	0.000	0.000
60	A	90	ILE	0	-0.056	-0.007	8.218	-0.235	-0.235	0.000	0.000	0.000	0.000
61	A	91	GLY	0	-0.003	0.002	6.312	-0.323	-0.323	0.000	0.000	0.000	0.000
62	A	92	THR	0	0.004	-0.030	3.219	-0.709	-0.393	0.015	-0.103	-0.227	-0.001
63	A	93	ASP	-1	-0.957	-0.953	6.588	-0.736	-0.736	0.000	0.000	0.000	0.000
64	A	94	VAL	0	-0.031	-0.011	8.738	0.159	0.159	0.000	0.000	0.000	0.000
65	A	95	PRO	0	0.016	0.011	11.198	0.043	0.043	0.000	0.000	0.000	0.000
66	A	96	ASP	-1	-0.744	-0.866	13.031	-0.141	-0.141	0.000	0.000	0.000	0.000
67	A	97	VAL	0	0.013	0.003	14.645	0.062	0.062	0.000	0.000	0.000	0.000
68	A	98	VAL	0	-0.012	-0.008	16.569	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	99	LEU	0	0.002	0.011	18.891	0.032	0.032	0.000	0.000	0.000	0.000
70	A	100	LEU	0	-0.033	-0.011	17.886	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	101	ASP	-1	-0.772	-0.887	22.507	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	102	ASP	-1	-0.799	-0.913	24.876	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	103	ARG	1	0.773	0.884	26.300	0.086	0.086	0.000	0.000	0.000	0.000
74	A	104	TRP	0	-0.070	-0.056	21.145	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	105	TRP	0	0.006	0.020	20.403	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	106	PHE	0	0.067	0.033	19.699	0.005	0.005	0.000	0.000	0.000	0.000
77	A	107	HIS	0	-0.037	-0.008	18.519	0.012	0.012	0.000	0.000	0.000	0.000
78	A	108	PHE	0	-0.008	-0.013	15.487	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	109	ALA	0	0.042	0.025	15.448	0.006	0.006	0.000	0.000	0.000	0.000
80	A	110	LEU	0	-0.034	-0.006	16.314	0.031	0.031	0.000	0.000	0.000	0.000
81	A	111	SER	0	-0.131	-0.074	14.597	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	112	GLY	0	0.031	0.018	12.438	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	113	VAL	0	-0.043	-0.018	10.249	0.056	0.056	0.000	0.000	0.000	0.000
84	A	114	LEU	0	-0.036	-0.009	11.519	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	115	THR	0	-0.030	-0.030	12.863	0.127	0.127	0.000	0.000	0.000	0.000
86	A	116	ALA	0	-0.008	0.003	14.157	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	117	LEU	0	0.005	-0.015	17.176	0.051	0.051	0.000	0.000	0.000	0.000
88	A	118	ASP	-1	-0.805	-0.877	19.337	0.203	0.203	0.000	0.000	0.000	0.000
89	A	119	ASP	-1	-0.864	-0.930	18.585	0.378	0.378	0.000	0.000	0.000	0.000
90	A	120	LEU	0	-0.016	-0.020	15.512	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	121	PHE	0	-0.010	-0.018	19.900	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	122	GLY	0	0.011	0.015	23.432	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	123	GLN	0	-0.046	-0.011	18.174	0.012	0.012	0.000	0.000	0.000	0.000
94	A	124	VAL	0	-0.077	-0.051	21.170	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	125	GLY	0	-0.004	0.015	23.919	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.039	-0.030	24.591	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	127	ASP	-1	-0.873	-0.942	27.514	0.092	0.092	0.000	0.000	0.000	0.000
98	A	128	THR	0	-0.006	-0.019	27.022	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	129	THR	0	-0.008	0.010	30.057	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	130	ASP	-1	-0.705	-0.822	33.308	0.047	0.047	0.000	0.000	0.000	0.000
101	A	131	TYR	0	-0.053	-0.036	28.165	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	132	VAL	0	0.010	-0.002	32.768	0.003	0.003	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.818	-0.906	33.177	0.060	0.060	0.000	0.000	0.000	0.000
104	A	134	SER	0	-0.034	-0.042	32.699	0.004	0.004	0.000	0.000	0.000	0.000
105	A	135	LEU	0	0.016	0.008	31.399	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	136	LEU	0	-0.001	-0.005	26.290	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	137	ALA	0	0.040	0.014	27.640	0.006	0.006	0.000	0.000	0.000	0.000
108	A	138	ASP	-1	-0.786	-0.886	28.662	0.021	0.021	0.000	0.000	0.000	0.000
109	A	139	TYR	0	-0.059	-0.038	23.377	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	140	GLU	-1	-0.862	-0.920	23.534	0.114	0.114	0.000	0.000	0.000	0.000
111	A	141	PHE	0	-0.012	-0.025	21.979	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	142	ASN	0	-0.083	-0.044	22.989	0.008	0.008	0.000	0.000	0.000	0.000
113	A	143	GLY	0	0.001	0.000	24.450	0.019	0.019	0.000	0.000	0.000	0.000
114	A	144	ARG	1	0.904	0.964	19.227	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	145	HIS	0	-0.012	-0.018	22.152	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	146	TYR	0	-0.028	-0.021	16.448	0.025	0.025	0.000	0.000	0.000	0.000
117	A	147	ALA	0	-0.059	-0.027	19.302	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	148	VAL	0	0.007	0.017	21.789	0.014	0.014	0.000	0.000	0.000	0.000
119	A	149	PRO	0	-0.021	0.011	24.814	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	150	TYR	0	-0.019	-0.046	26.611	0.006	0.006	0.000	0.000	0.000	0.000
121	A	151	ALA	0	0.008	0.018	28.593	0.000	0.000	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.752	0.861	29.164	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	153	SER	0	-0.003	-0.001	32.836	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	154	THR	0	0.058	0.006	35.760	0.003	0.003	0.000	0.000	0.000	0.000
125	A	155	PRO	0	-0.033	-0.005	38.428	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	156	LEU	0	0.011	0.012	41.314	0.004	0.004	0.000	0.000	0.000	0.000
127	A	157	PHE	0	-0.004	-0.004	44.707	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	158	TYR	0	-0.011	-0.020	43.967	0.002	0.002	0.000	0.000	0.000	0.000
129	A	159	TYR	0	-0.023	-0.038	50.152	0.000	0.000	0.000	0.000	0.000	0.000
130	A	160	ASN	0	0.046	0.027	53.937	0.001	0.001	0.000	0.000	0.000	0.000
131	A	161	LYS	1	0.917	0.949	56.595	0.004	0.004	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.016	0.018	59.442	0.001	0.001	0.000	0.000	0.000	0.000
133	A	163	ALA	0	-0.009	-0.009	59.527	0.000	0.000	0.000	0.000	0.000	0.000
134	A	164	TRP	0	0.045	-0.008	55.399	0.000	0.000	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.044	-0.016	61.292	0.001	0.001	0.000	0.000	0.000	0.000
136	A	166	GLN	0	-0.047	-0.018	64.620	0.001	0.001	0.000	0.000	0.000	0.000
137	A	167	ALA	0	-0.035	-0.012	63.069	0.000	0.000	0.000	0.000	0.000	0.000
138	A	168	GLY	0	-0.006	0.009	65.207	0.001	0.001	0.000	0.000	0.000	0.000
139	A	169	LEU	0	-0.044	-0.015	59.831	0.001	0.001	0.000	0.000	0.000	0.000
140	A	170	PRO	0	-0.014	-0.003	60.375	0.000	0.000	0.000	0.000	0.000	0.000
141	A	171	ASP	-1	-0.795	-0.904	58.720	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	172	ARG	1	0.772	0.871	56.102	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	173	GLY	0	0.053	0.029	53.058	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	174	PRO	0	-0.047	-0.016	52.443	0.001	0.001	0.000	0.000	0.000	0.000
145	A	175	GLN	0	0.028	-0.001	53.023	0.001	0.001	0.000	0.000	0.000	0.000
146	A	176	SER	0	0.012	0.017	52.470	0.001	0.001	0.000	0.000	0.000	0.000
147	A	177	TRP	0	0.070	0.017	47.264	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	178	SER	0	0.032	0.005	52.578	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	179	GLU	-1	-0.737	-0.843	55.841	0.002	0.002	0.000	0.000	0.000	0.000
150	A	180	PHE	0	-0.002	-0.006	53.686	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	181	ASP	-1	-0.834	-0.906	55.634	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	182	GLU	-1	-0.972	-0.985	57.155	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	183	TRP	0	0.014	-0.008	56.913	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	184	GLY	0	-0.007	0.010	58.646	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	185	PRO	0	0.006	-0.019	59.255	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	186	GLU	-1	-0.760	-0.834	62.513	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	187	LEU	0	-0.011	-0.019	57.848	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	188	GLN	0	-0.006	-0.019	59.650	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	189	ARG	1	0.792	0.875	61.901	0.007	0.007	0.000	0.000	0.000	0.000
160	A	190	VAL	0	-0.053	-0.021	63.078	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	191	VAL	0	-0.058	-0.009	59.403	0.000	0.000	0.000	0.000	0.000	0.000
162	A	192	GLY	0	0.021	0.023	62.709	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	193	ALA	0	-0.012	-0.026	62.892	0.000	0.000	0.000	0.000	0.000	0.000
164	A	194	GLY	0	-0.018	-0.012	60.411	0.000	0.000	0.000	0.000	0.000	0.000
165	A	195	ARG	1	0.821	0.922	58.087	0.016	0.016	0.000	0.000	0.000	0.000
166	A	196	SER	0	0.027	0.023	55.329	0.000	0.000	0.000	0.000	0.000	0.000
167	A	197	ALA	0	0.026	0.023	56.910	0.000	0.000	0.000	0.000	0.000	0.000
168	A	198	HIS	1	0.815	0.903	49.171	0.014	0.014	0.000	0.000	0.000	0.000
169	A	199	GLY	0	0.066	0.044	50.520	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	200	TRP	0	-0.055	-0.047	46.244	0.001	0.001	0.000	0.000	0.000	0.000
171	A	201	ALA	0	0.031	0.011	42.446	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	202	ASN	0	0.100	0.062	41.889	0.001	0.001	0.000	0.000	0.000	0.000
173	A	203	ALA	0	-0.009	-0.033	39.697	0.001	0.001	0.000	0.000	0.000	0.000
174	A	204	ASP	-1	-0.863	-0.932	37.160	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.067	-0.037	36.815	0.000	0.000	0.000	0.000	0.000	0.000
176	A	206	ILE	0	-0.034	0.006	38.827	0.004	0.004	0.000	0.000	0.000	0.000
177	A	207	SER	0	-0.018	-0.008	36.154	0.005	0.005	0.000	0.000	0.000	0.000
178	A	208	TRP	0	-0.072	-0.025	34.986	0.002	0.002	0.000	0.000	0.000	0.000
179	A	209	THR	0	0.036	-0.003	37.671	0.004	0.004	0.000	0.000	0.000	0.000
180	A	210	PHE	0	0.004	-0.013	41.254	0.003	0.003	0.000	0.000	0.000	0.000
181	A	211	GLN	0	0.011	-0.011	35.411	0.005	0.005	0.000	0.000	0.000	0.000
182	A	212	GLY	0	0.049	0.039	40.484	0.003	0.003	0.000	0.000	0.000	0.000
183	A	213	PRO	0	-0.010	-0.009	42.808	0.002	0.002	0.000	0.000	0.000	0.000
184	A	214	ASN	0	0.008	0.001	41.273	0.002	0.002	0.000	0.000	0.000	0.000
185	A	215	TRP	0	-0.030	-0.023	36.702	0.002	0.002	0.000	0.000	0.000	0.000
186	A	216	ALA	0	-0.015	-0.003	43.586	0.002	0.002	0.000	0.000	0.000	0.000
187	A	217	PHE	0	-0.099	-0.047	46.974	0.001	0.001	0.000	0.000	0.000	0.000
188	A	218	GLY	0	-0.003	0.003	46.145	0.000	0.000	0.000	0.000	0.000	0.000
189	A	219	GLY	0	-0.029	-0.005	44.524	0.001	0.001	0.000	0.000	0.000	0.000
190	A	220	ALA	0	0.030	-0.011	39.039	0.002	0.002	0.000	0.000	0.000	0.000
191	A	221	TYR	0	-0.083	-0.066	36.247	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	222	SER	0	-0.005	-0.013	34.464	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	223	ASP	-1	-0.888	-0.913	36.769	0.033	0.033	0.000	0.000	0.000	0.000
194	A	224	LYS	1	0.949	0.959	32.003	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	225	TRP	0	0.030	0.000	25.857	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	226	THR	0	-0.008	0.009	32.119	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	227	LEU	0	-0.013	-0.009	34.021	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	228	THR	0	0.037	-0.001	37.265	0.002	0.002	0.000	0.000	0.000	0.000
199	A	229	LEU	0	-0.007	0.001	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	230	THR	0	-0.091	-0.056	41.876	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.882	-0.924	43.296	0.011	0.011	0.000	0.000	0.000	0.000
202	A	232	PRO	0	0.017	-0.004	45.892	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	233	ALA	0	0.033	0.024	46.907	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	234	THR	0	0.030	0.016	42.647	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	235	ILE	0	-0.025	-0.007	45.846	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	236	ALA	0	-0.031	-0.010	48.313	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	237	ALA	0	0.046	0.037	46.642	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	238	GLY	0	0.018	-0.002	47.519	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	239	ASN	0	-0.043	-0.040	48.162	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	240	PHE	0	0.006	0.025	50.126	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	241	TYR	0	0.003	-0.017	46.605	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	242	ARG	1	0.882	0.944	50.400	0.014	0.014	0.000	0.000	0.000	0.000
213	A	243	ASN	0	-0.017	-0.026	52.106	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	244	SER	0	0.007	0.006	52.391	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	245	ILE	0	-0.056	-0.014	49.961	0.000	0.000	0.000	0.000	0.000	0.000
216	A	246	HIS	0	-0.077	-0.028	52.409	0.000	0.000	0.000	0.000	0.000	0.000
217	A	247	GLY	0	-0.041	-0.017	56.999	0.000	0.000	0.000	0.000	0.000	0.000
218	A	248	LYS	1	0.844	0.923	58.582	0.006	0.006	0.000	0.000	0.000	0.000
219	A	249	GLY	0	0.016	0.019	57.927	0.000	0.000	0.000	0.000	0.000	0.000
220	A	250	TYR	0	-0.081	-0.045	54.851	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	251	ALA	0	-0.026	-0.026	52.627	0.000	0.000	0.000	0.000	0.000	0.000
222	A	252	ALA	0	0.054	0.030	52.865	0.000	0.000	0.000	0.000	0.000	0.000
223	A	253	VAL	0	-0.050	-0.023	46.795	0.000	0.000	0.000	0.000	0.000	0.000
224	A	254	ALA	0	0.033	0.022	47.834	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	255	ASN	0	-0.068	-0.037	44.467	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	256	ASP	-1	-0.866	-0.931	44.385	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	257	ILE	0	0.010	-0.006	43.949	0.002	0.002	0.000	0.000	0.000	0.000
228	A	258	ALA	0	0.023	0.010	44.421	0.003	0.003	0.000	0.000	0.000	0.000
229	A	259	ASN	0	0.041	0.022	46.379	0.002	0.002	0.000	0.000	0.000	0.000
230	A	260	GLU	-1	-0.880	-0.950	48.467	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	261	PHE	0	-0.044	-0.014	49.700	0.002	0.002	0.000	0.000	0.000	0.000
232	A	262	ALA	0	0.002	-0.007	49.878	0.002	0.002	0.000	0.000	0.000	0.000
233	A	263	THR	0	-0.045	-0.036	51.814	0.001	0.001	0.000	0.000	0.000	0.000
234	A	264	GLY	0	-0.020	0.003	54.322	0.001	0.001	0.000	0.000	0.000	0.000
235	A	265	ILE	0	0.021	0.017	53.915	0.001	0.001	0.000	0.000	0.000	0.000
236	A	266	LEU	0	-0.001	0.008	50.466	0.001	0.001	0.000	0.000	0.000	0.000
237	A	267	ALA	0	-0.012	-0.007	54.660	0.000	0.000	0.000	0.000	0.000	0.000
238	A	268	SER	0	0.022	0.003	52.719	0.002	0.002	0.000	0.000	0.000	0.000
239	A	269	ALA	0	0.008	0.004	48.019	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	270	VAL	0	-0.024	0.006	43.650	0.002	0.002	0.000	0.000	0.000	0.000
241	A	271	ALA	0	0.003	0.005	43.092	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	272	SER	0	0.077	0.034	37.726	0.004	0.004	0.000	0.000	0.000	0.000
243	A	273	THR	0	0.091	0.049	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	274	GLY	0	0.022	0.012	38.634	0.000	0.000	0.000	0.000	0.000	0.000
245	A	275	SER	0	-0.042	-0.025	39.541	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	276	LEU	0	0.017	0.025	42.660	0.000	0.000	0.000	0.000	0.000	0.000
247	A	277	ALA	0	0.048	0.028	43.079	0.001	0.001	0.000	0.000	0.000	0.000
248	A	278	GLY	0	0.023	0.009	44.231	0.000	0.000	0.000	0.000	0.000	0.000
249	A	279	ILE	0	0.009	-0.007	45.660	0.000	0.000	0.000	0.000	0.000	0.000
250	A	280	THR	0	-0.066	-0.051	48.096	0.002	0.002	0.000	0.000	0.000	0.000
251	A	281	ALA	0	-0.035	-0.007	48.318	0.001	0.001	0.000	0.000	0.000	0.000
252	A	282	SER	0	-0.031	-0.009	49.115	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	283	ALA	0	-0.016	0.007	51.576	0.000	0.000	0.000	0.000	0.000	0.000
254	A	284	ARG	1	0.908	0.955	53.912	0.023	0.023	0.000	0.000	0.000	0.000
255	A	285	PHE	0	-0.068	-0.030	54.255	0.001	0.001	0.000	0.000	0.000	0.000
256	A	286	ASP	-1	-0.860	-0.926	56.855	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	287	PHE	0	-0.016	-0.014	49.957	0.000	0.000	0.000	0.000	0.000	0.000
258	A	288	GLY	0	0.012	0.009	53.744	0.001	0.001	0.000	0.000	0.000	0.000
259	A	289	ALA	0	-0.023	-0.021	48.275	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	290	ALA	0	-0.006	-0.002	49.497	0.002	0.002	0.000	0.000	0.000	0.000
261	A	291	PRO	0	0.029	0.022	46.431	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	292	LEU	0	-0.044	-0.039	43.192	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	293	PRO	0	-0.034	-0.005	46.990	0.002	0.002	0.000	0.000	0.000	0.000
264	A	294	THR	0	0.017	0.013	46.936	0.000	0.000	0.000	0.000	0.000	0.000
265	A	295	GLY	0	-0.011	-0.008	47.096	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	296	PRO	0	-0.025	-0.022	48.495	0.000	0.000	0.000	0.000	0.000	0.000
267	A	297	ASP	-1	-0.914	-0.954	49.396	0.023	0.023	0.000	0.000	0.000	0.000
268	A	298	ALA	0	-0.039	-0.012	48.801	0.002	0.002	0.000	0.000	0.000	0.000
269	A	299	ALA	0	-0.012	0.005	45.142	0.001	0.001	0.000	0.000	0.000	0.000
270	A	300	PRO	0	0.034	0.011	41.197	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	301	ALA	0	-0.018	-0.009	42.686	0.000	0.000	0.000	0.000	0.000	0.000
272	A	302	CYS	0	-0.059	-0.015	41.265	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	303	PRO	0	-0.024	0.015	36.229	0.004	0.004	0.000	0.000	0.000	0.000
274	A	304	THR	0	0.066	0.012	32.884	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	305	GLY	0	0.041	0.014	32.497	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	306	GLY	0	-0.038	0.006	30.927	0.005	0.005	0.000	0.000	0.000	0.000
277	A	307	ALA	0	0.016	0.000	25.936	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	308	GLY	0	0.035	0.018	24.939	0.009	0.009	0.000	0.000	0.000	0.000
279	A	309	LEU	0	-0.048	-0.017	21.884	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	310	ALA	0	0.052	0.023	17.673	0.028	0.028	0.000	0.000	0.000	0.000
281	A	311	ILE	0	0.036	0.016	13.603	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	312	PRO	0	0.007	0.011	11.176	0.064	0.064	0.000	0.000	0.000	0.000
283	A	313	ALA	0	0.016	0.006	9.275	0.082	0.082	0.000	0.000	0.000	0.000
284	A	314	LYS	1	0.864	0.944	5.020	2.986	2.986	0.000	0.000	0.000	0.000
285	A	315	LEU	0	-0.018	0.011	6.622	-0.571	-0.571	0.000	0.000	0.000	0.000
286	A	316	SER	0	0.009	-0.007	7.789	0.446	0.446	0.000	0.000	0.000	0.000
287	A	317	GLU	-1	-0.846	-0.951	8.573	0.634	0.634	0.000	0.000	0.000	0.000
288	A	318	GLU	-1	-0.945	-0.953	11.577	0.221	0.221	0.000	0.000	0.000	0.000
289	A	319	ARG	1	0.699	0.811	10.250	-0.077	-0.077	0.000	0.000	0.000	0.000
290	A	320	LYS	1	0.888	0.969	9.624	-1.009	-1.009	0.000	0.000	0.000	0.000
291	A	321	VAL	0	0.043	0.026	14.225	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	322	ASN	0	-0.024	-0.027	16.563	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	323	ALA	0	0.026	0.017	16.088	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	324	LEU	0	0.035	0.014	18.084	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	325	LYS	1	0.923	0.978	20.281	-0.218	-0.218	0.000	0.000	0.000	0.000
296	A	326	PHE	0	0.004	0.005	21.293	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	327	ILE	0	0.013	0.001	19.647	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	328	ALA	0	0.016	0.014	23.604	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	329	PHE	0	-0.029	-0.006	25.968	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	330	VAL	0	-0.028	-0.010	25.940	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	331	THR	0	-0.032	-0.001	27.223	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	332	ASN	0	0.001	0.010	29.730	0.000	0.000	0.000	0.000	0.000	0.000
303	A	333	PRO	0	0.055	0.012	32.025	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	334	THR	0	0.033	0.021	35.685	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	335	ASN	0	-0.050	-0.039	31.136	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	336	THR	0	0.006	0.022	32.705	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	337	ALA	0	0.059	0.036	34.053	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	338	TYR	0	-0.011	-0.003	34.410	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	339	PHE	0	0.025	-0.009	30.919	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	340	SER	0	-0.033	-0.010	34.935	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	341	GLN	0	-0.028	-0.026	37.438	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	342	GLN	0	-0.093	-0.038	36.708	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	343	THR	0	-0.070	-0.043	33.982	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	344	GLY	0	-0.013	0.006	37.342	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	345	TYR	0	-0.085	-0.042	33.323	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	346	LEU	0	-0.022	0.001	35.913	0.002	0.002	0.000	0.000	0.000	0.000
317	A	347	PRO	0	0.041	0.022	35.143	0.001	0.001	0.000	0.000	0.000	0.000
318	A	348	VAL	0	-0.011	-0.020	30.557	0.002	0.002	0.000	0.000	0.000	0.000
319	A	349	ARG	1	0.814	0.905	31.009	-0.057	-0.057	0.000	0.000	0.000	0.000
320	A	350	LYS	1	0.829	0.903	35.089	-0.065	-0.065	0.000	0.000	0.000	0.000
321	A	351	SER	0	-0.003	-0.031	37.174	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	352	ALA	0	-0.012	-0.005	37.387	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	353	VAL	0	-0.026	-0.007	39.356	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	354	ASP	-1	-0.950	-0.977	42.298	0.032	0.032	0.000	0.000	0.000	0.000
325	A	355	ASP	-1	-0.845	-0.874	40.570	0.018	0.018	0.000	0.000	0.000	0.000
326	A	356	ALA	0	-0.022	-0.021	42.692	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	357	SER	0	-0.077	-0.082	42.078	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	358	GLU	-1	-0.778	-0.914	41.596	0.004	0.004	0.000	0.000	0.000	0.000
329	A	359	ARG	1	0.909	0.959	43.771	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	360	HIS	0	-0.037	-0.013	47.181	0.000	0.000	0.000	0.000	0.000	0.000
331	A	361	TYR	0	0.058	0.034	43.500	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	362	LEU	0	0.000	-0.006	44.168	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	363	ALA	0	-0.115	-0.055	47.693	0.000	0.000	0.000	0.000	0.000	0.000
334	A	364	ASP	-1	-0.879	-0.921	49.932	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	365	ASN	0	-0.131	-0.070	47.589	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	366	PRO	0	0.055	0.016	48.529	0.001	0.001	0.000	0.000	0.000	0.000
337	A	367	ARG	1	0.907	0.951	48.679	0.011	0.011	0.000	0.000	0.000	0.000
338	A	368	ALA	0	0.037	0.021	44.468	0.000	0.000	0.000	0.000	0.000	0.000
339	A	369	ARG	1	0.969	0.986	44.669	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	370	VAL	0	-0.019	0.004	46.362	0.002	0.002	0.000	0.000	0.000	0.000
341	A	371	ALA	0	-0.043	-0.027	42.197	0.001	0.001	0.000	0.000	0.000	0.000
342	A	372	LEU	0	0.000	0.002	40.785	0.001	0.001	0.000	0.000	0.000	0.000
343	A	373	ASP	-1	-0.897	-0.949	42.378	0.017	0.017	0.000	0.000	0.000	0.000
344	A	374	GLN	0	0.007	0.000	42.582	0.002	0.002	0.000	0.000	0.000	0.000
345	A	375	LEU	0	0.019	0.010	37.110	0.001	0.001	0.000	0.000	0.000	0.000
346	A	376	PRO	0	-0.032	-0.003	39.171	0.002	0.002	0.000	0.000	0.000	0.000
347	A	377	HIS	0	-0.036	-0.005	41.046	0.003	0.003	0.000	0.000	0.000	0.000
348	A	378	THR	0	-0.039	-0.008	37.745	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	379	ARG	1	0.930	0.975	37.225	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	380	THR	0	0.028	0.011	31.508	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	381	GLN	0	0.001	-0.007	31.890	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	382	ASP	-1	-0.760	-0.865	32.606	0.012	0.012	0.000	0.000	0.000	0.000
353	A	383	TYR	0	0.035	0.002	29.122	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	384	ALA	0	-0.023	-0.018	30.244	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	385	ARG	1	0.806	0.898	32.127	0.023	0.023	0.000	0.000	0.000	0.000
356	A	386	VAL	0	-0.009	-0.005	28.152	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	387	PHE	0	0.012	0.011	25.853	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	388	LEU	0	-0.046	-0.002	25.926	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	389	PRO	0	0.006	-0.013	24.917	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	390	GLY	0	0.045	0.019	27.343	0.001	0.001	0.000	0.000	0.000	0.000
361	A	391	GLY	0	0.031	0.018	30.222	0.002	0.002	0.000	0.000	0.000	0.000
362	A	392	ASP	-1	-0.805	-0.912	31.116	-0.056	-0.056	0.000	0.000	0.000	0.000
363	A	393	ARG	1	0.874	0.946	32.073	0.068	0.068	0.000	0.000	0.000	0.000
364	A	394	ILE	0	-0.036	-0.022	33.091	0.002	0.002	0.000	0.000	0.000	0.000
365	A	395	ILE	0	0.009	0.002	35.592	0.002	0.002	0.000	0.000	0.000	0.000
366	A	396	SER	0	0.007	0.015	37.421	0.004	0.004	0.000	0.000	0.000	0.000
367	A	397	ALA	0	0.023	0.021	38.706	0.001	0.001	0.000	0.000	0.000	0.000
368	A	398	GLY	0	-0.036	-0.028	40.555	0.001	0.001	0.000	0.000	0.000	0.000
369	A	399	LEU	0	0.035	0.006	41.056	0.002	0.002	0.000	0.000	0.000	0.000
370	A	400	GLU	-1	-0.790	-0.888	43.155	-0.042	-0.042	0.000	0.000	0.000	0.000
371	A	401	SER	0	-0.032	-0.003	44.732	0.000	0.000	0.000	0.000	0.000	0.000
372	A	402	ILE	0	-0.058	-0.029	45.840	0.001	0.001	0.000	0.000	0.000	0.000
373	A	403	GLY	0	0.036	0.011	47.757	0.001	0.001	0.000	0.000	0.000	0.000
374	A	404	LEU	0	0.006	-0.004	47.044	0.001	0.001	0.000	0.000	0.000	0.000
375	A	405	ARG	1	0.881	0.932	45.996	0.035	0.035	0.000	0.000	0.000	0.000
376	A	406	GLY	0	0.061	0.056	51.745	0.001	0.001	0.000	0.000	0.000	0.000
377	A	407	ALA	0	-0.066	-0.024	48.788	0.001	0.001	0.000	0.000	0.000	0.000
378	A	408	ASP	-1	-0.811	-0.915	50.891	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	409	VAL	0	0.072	0.042	47.616	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	410	THR	0	0.071	0.047	47.501	0.000	0.000	0.000	0.000	0.000	0.000
381	A	411	LYS	1	0.934	0.976	47.471	0.022	0.022	0.000	0.000	0.000	0.000
382	A	412	THR	0	-0.064	-0.040	44.183	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	413	PHE	0	0.040	0.008	43.089	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	414	THR	0	0.004	-0.007	42.440	0.001	0.001	0.000	0.000	0.000	0.000
385	A	415	ASN	0	-0.079	-0.045	41.997	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	416	ILE	0	0.045	0.026	38.074	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	417	GLN	0	0.088	0.050	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	418	LYS	1	0.907	0.953	37.628	0.014	0.014	0.000	0.000	0.000	0.000
389	A	419	ARG	1	0.912	0.957	36.247	0.042	0.042	0.000	0.000	0.000	0.000
390	A	420	LEU	0	0.023	0.011	33.449	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	421	GLN	0	0.013	0.009	32.714	0.000	0.000	0.000	0.000	0.000	0.000
392	A	422	VAL	0	-0.010	0.002	32.587	0.001	0.001	0.000	0.000	0.000	0.000
393	A	423	ILE	0	-0.036	-0.020	28.626	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	424	LEU	0	0.035	0.010	28.232	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	425	ASP	-1	-0.829	-0.923	27.817	0.003	0.003	0.000	0.000	0.000	0.000
396	A	426	ARG	1	0.822	0.915	26.445	0.072	0.072	0.000	0.000	0.000	0.000
397	A	427	GLN	0	-0.062	-0.023	23.796	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	428	ILE	0	0.000	-0.001	22.899	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	429	MET	0	0.034	0.025	23.647	0.011	0.011	0.000	0.000	0.000	0.000
400	A	430	ARG	1	0.949	0.974	22.345	0.014	0.014	0.000	0.000	0.000	0.000
401	A	431	LYS	1	0.898	0.940	18.714	0.084	0.084	0.000	0.000	0.000	0.000
402	A	432	LEU	0	0.013	0.021	19.874	0.017	0.017	0.000	0.000	0.000	0.000
403	A	433	ALA	0	-0.034	0.010	20.473	0.022	0.022	0.000	0.000	0.000	0.000

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