FMO DATABASE

FMODB ID: YVG72

Calculation Name: 2I49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I49

Chain ID: A

ChEMBL ID:

UniProt ID: Q55460

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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7167246.645294
FMO2-HF: Nuclear repulsion	7013331.121511
FMO2-HF: Total energy	-153915.523783
FMO2-MP2: Total energy	-154368.425958

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:55:MET)

Summations of interaction energy for fragment #1(A:55:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.822	3.189	1.505	-2.151	-3.364	-0.018

Interaction energy analysis for fragmet #1(A:55:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.014

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	57	GLU	-1	-0.789	-0.893	2.424	-7.290	-4.420	1.489	-1.908	-2.451	-0.019
4	A	58	THR	0	-0.013	-0.010	4.731	0.290	0.435	-0.001	-0.006	-0.138	0.000
5	A	59	ALA	0	0.040	0.021	5.746	0.137	0.195	-0.001	-0.006	-0.050	0.000
6	A	60	ASN	0	-0.008	-0.011	7.312	0.095	0.095	0.000	0.000	0.000	0.000
7	A	61	ILE	0	-0.008	-0.002	11.004	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	62	LYS	1	0.892	0.980	13.780	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	63	LEU	0	-0.001	-0.005	15.557	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	64	GLY	0	-0.007	-0.007	19.354	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	65	TYR	0	0.022	0.003	22.993	0.012	0.012	0.000	0.000	0.000	0.000
12	A	66	ILE	0	0.000	0.005	25.094	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	67	PRO	0	-0.057	-0.039	28.496	0.012	0.012	0.000	0.000	0.000	0.000
14	A	68	ILE	0	0.000	0.014	29.464	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	69	VAL	0	0.063	0.016	28.948	0.014	0.014	0.000	0.000	0.000	0.000
16	A	70	GLU	-1	-0.789	-0.899	27.754	0.170	0.170	0.000	0.000	0.000	0.000
17	A	71	ALA	0	-0.052	-0.020	24.750	0.020	0.020	0.000	0.000	0.000	0.000
18	A	72	ALA	0	-0.021	-0.005	23.488	0.024	0.024	0.000	0.000	0.000	0.000
19	A	73	PRO	0	0.009	0.004	20.746	0.021	0.021	0.000	0.000	0.000	0.000
20	A	74	LEU	0	0.004	0.006	18.519	0.046	0.046	0.000	0.000	0.000	0.000
21	A	75	ILE	0	-0.009	0.001	18.955	0.028	0.028	0.000	0.000	0.000	0.000
22	A	76	ILE	0	0.006	0.006	20.257	0.012	0.012	0.000	0.000	0.000	0.000
23	A	77	ALA	0	0.009	0.002	15.490	0.024	0.024	0.000	0.000	0.000	0.000
24	A	78	GLN	0	0.026	0.011	15.451	0.138	0.138	0.000	0.000	0.000	0.000
25	A	79	GLU	-1	-0.888	-0.938	16.979	0.297	0.297	0.000	0.000	0.000	0.000
26	A	80	LYS	1	0.768	0.884	18.963	-0.328	-0.328	0.000	0.000	0.000	0.000
27	A	81	GLY	0	-0.016	0.003	14.986	0.011	0.011	0.000	0.000	0.000	0.000
28	A	82	PHE	0	-0.006	0.010	13.477	0.101	0.101	0.000	0.000	0.000	0.000
29	A	83	PHE	0	0.008	-0.006	11.484	0.167	0.167	0.000	0.000	0.000	0.000
30	A	84	ALA	0	0.006	-0.001	9.554	0.283	0.283	0.000	0.000	0.000	0.000
31	A	85	LYS	1	0.817	0.908	8.891	-0.639	-0.639	0.000	0.000	0.000	0.000
32	A	86	TYR	0	-0.084	-0.084	7.122	0.259	0.259	0.000	0.000	0.000	0.000
33	A	87	GLY	0	-0.008	-0.010	4.674	0.857	0.986	-0.001	-0.013	-0.115	0.000
34	A	88	MET	0	-0.064	-0.012	5.735	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	89	THR	0	-0.005	-0.030	8.008	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	90	GLY	0	0.012	0.021	9.889	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	91	VAL	0	-0.035	-0.008	11.643	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	92	GLU	-1	-0.969	-0.977	13.980	0.124	0.124	0.000	0.000	0.000	0.000
39	A	93	VAL	0	0.017	0.003	17.493	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	94	SER	0	-0.007	-0.008	20.193	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.942	0.975	23.022	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	96	GLN	0	-0.007	0.005	25.179	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	97	ALA	0	0.004	0.000	28.628	0.001	0.001	0.000	0.000	0.000	0.000
44	A	98	ASN	0	0.029	0.013	31.832	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	99	TRP	0	0.087	0.035	28.033	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	100	ALA	0	0.000	0.014	31.482	0.000	0.000	0.000	0.000	0.000	0.000
47	A	101	SER	0	0.013	-0.010	30.785	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	102	ALA	0	0.011	0.021	27.373	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	103	ARG	1	0.866	0.926	27.058	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	104	ASP	-1	-0.826	-0.913	28.248	0.038	0.038	0.000	0.000	0.000	0.000
51	A	105	ASN	0	0.015	0.000	25.119	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	106	VAL	0	0.014	0.022	22.108	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	107	THR	0	-0.100	-0.069	23.733	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	108	ILE	0	-0.045	-0.004	24.677	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	109	GLY	0	0.012	0.018	21.420	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	110	SER	0	-0.060	-0.070	17.140	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	111	GLN	0	-0.036	-0.020	18.441	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	112	GLY	0	0.003	0.008	20.363	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	113	GLY	0	-0.027	-0.015	22.630	0.003	0.003	0.000	0.000	0.000	0.000
60	A	114	GLY	0	-0.025	-0.008	23.392	0.011	0.011	0.000	0.000	0.000	0.000
61	A	115	ILE	0	-0.071	-0.060	20.554	0.011	0.011	0.000	0.000	0.000	0.000
62	A	116	ASP	-1	-0.744	-0.847	16.205	0.053	0.053	0.000	0.000	0.000	0.000
63	A	117	GLY	0	0.035	0.003	18.598	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	118	GLY	0	-0.014	-0.001	20.165	0.000	0.000	0.000	0.000	0.000	0.000
65	A	119	GLN	0	0.023	0.023	21.265	0.017	0.017	0.000	0.000	0.000	0.000
66	A	120	TRP	0	-0.055	-0.038	22.662	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	121	GLN	0	0.090	0.057	26.843	0.008	0.008	0.000	0.000	0.000	0.000
68	A	122	MET	0	-0.030	0.005	27.513	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	123	PRO	0	0.047	0.016	30.522	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	124	MET	0	-0.002	-0.006	29.029	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	125	PRO	0	0.033	0.015	25.019	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	126	HIS	0	0.033	0.005	27.060	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	127	LEU	0	-0.015	-0.012	29.440	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	128	ILE	0	-0.011	-0.006	26.761	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	129	THR	0	-0.004	0.002	26.500	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	130	GLU	-1	-0.836	-0.928	28.103	0.022	0.022	0.000	0.000	0.000	0.000
77	A	131	GLY	0	-0.043	-0.017	30.995	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	132	ILE	0	-0.036	-0.008	32.592	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	133	ILE	0	-0.017	-0.004	31.569	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	134	THR	0	-0.035	-0.048	30.060	0.003	0.003	0.000	0.000	0.000	0.000
81	A	135	ASN	0	-0.043	-0.023	33.432	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	136	GLY	0	0.028	0.021	35.242	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	137	ASN	0	-0.034	-0.007	28.960	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	138	LYS	1	0.961	0.995	29.410	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	139	VAL	0	0.008	0.017	23.945	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	140	PRO	0	-0.001	-0.011	23.262	0.014	0.014	0.000	0.000	0.000	0.000
87	A	141	MET	0	-0.036	0.002	21.894	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	142	TYR	0	-0.037	-0.033	17.785	0.004	0.004	0.000	0.000	0.000	0.000
89	A	143	VAL	0	-0.010	-0.011	20.790	0.020	0.020	0.000	0.000	0.000	0.000
90	A	144	LEU	0	-0.027	-0.022	15.930	0.006	0.006	0.000	0.000	0.000	0.000
91	A	145	ALA	0	0.039	0.004	19.052	0.034	0.034	0.000	0.000	0.000	0.000
92	A	146	GLN	0	-0.014	0.019	21.020	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	147	LEU	0	-0.058	-0.057	20.910	0.027	0.027	0.000	0.000	0.000	0.000
94	A	148	ILE	0	-0.006	-0.011	23.901	0.013	0.013	0.000	0.000	0.000	0.000
95	A	149	THR	0	0.039	0.026	27.275	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	150	GLN	0	0.026	-0.014	30.779	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	151	GLY	0	0.057	0.073	32.668	0.008	0.008	0.000	0.000	0.000	0.000
98	A	152	ASN	0	-0.022	-0.027	33.724	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	153	GLY	0	0.003	-0.006	36.760	0.000	0.000	0.000	0.000	0.000	0.000
100	A	154	ILE	0	-0.039	0.004	40.541	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	155	ALA	0	0.032	0.006	43.721	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	156	VAL	0	-0.011	-0.014	45.773	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	157	ALA	0	0.007	0.004	49.471	0.000	0.000	0.000	0.000	0.000	0.000
104	A	158	PRO	0	0.082	0.018	52.010	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	159	MET	0	-0.065	-0.024	54.752	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	160	HIS	0	-0.046	-0.008	53.425	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	161	GLU	-1	-0.923	-0.948	54.760	0.053	0.053	0.000	0.000	0.000	0.000
108	A	162	GLY	0	-0.057	-0.034	56.763	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	163	LYS	1	0.863	0.935	57.515	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	164	GLY	0	0.021	0.018	56.635	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	165	VAL	0	-0.021	0.004	51.626	0.001	0.001	0.000	0.000	0.000	0.000
112	A	166	ASN	0	-0.010	-0.020	50.820	0.000	0.000	0.000	0.000	0.000	0.000
113	A	167	LEU	0	0.048	0.027	45.462	0.001	0.001	0.000	0.000	0.000	0.000
114	A	168	ASP	-1	-0.838	-0.897	48.933	0.057	0.057	0.000	0.000	0.000	0.000
115	A	169	ILE	0	-0.020	0.002	50.841	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	170	THR	0	0.033	-0.009	53.467	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	171	LYS	1	0.868	0.921	55.860	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	172	ALA	0	-0.004	0.013	55.996	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	173	ALA	0	0.044	0.028	56.390	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	174	ASP	-1	-0.899	-0.960	57.341	0.036	0.036	0.000	0.000	0.000	0.000
121	A	175	TYR	0	-0.112	-0.088	57.162	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	176	ILE	0	0.019	0.010	53.379	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	177	LYS	1	0.954	0.983	57.114	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	178	GLY	0	-0.114	-0.059	58.545	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	179	PHE	0	0.078	0.039	57.569	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	180	ASN	0	-0.020	-0.003	60.198	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	181	LYS	1	0.867	0.936	61.495	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	182	THR	0	-0.015	-0.022	62.862	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	183	ASN	0	-0.013	-0.010	60.947	0.000	0.000	0.000	0.000	0.000	0.000
130	A	184	GLY	0	-0.008	0.018	62.194	0.000	0.000	0.000	0.000	0.000	0.000
131	A	185	ARG	1	0.786	0.877	55.414	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	186	LYS	1	0.968	0.988	55.916	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	187	PHE	0	0.040	0.028	51.008	0.001	0.001	0.000	0.000	0.000	0.000
134	A	188	LYS	1	0.922	0.957	50.105	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	189	ALA	0	0.020	0.007	47.198	0.002	0.002	0.000	0.000	0.000	0.000
136	A	190	ALA	0	0.011	0.005	44.258	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	191	HIS	0	0.085	0.049	39.664	0.007	0.007	0.000	0.000	0.000	0.000
138	A	192	THR	0	-0.019	-0.022	36.229	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	193	PHE	0	-0.025	-0.027	34.353	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	194	PRO	0	-0.001	0.007	37.617	0.003	0.003	0.000	0.000	0.000	0.000
141	A	195	ASN	0	-0.087	-0.055	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	196	VAL	0	0.010	0.015	33.456	0.003	0.003	0.000	0.000	0.000	0.000
143	A	197	ASN	0	0.025	0.001	30.992	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	198	GLN	0	0.043	0.029	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	199	ASP	-1	-0.791	-0.864	37.684	0.060	0.060	0.000	0.000	0.000	0.000
146	A	200	PHE	0	-0.001	-0.017	35.714	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	201	TRP	0	-0.026	-0.004	34.053	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	202	ILE	0	0.019	0.004	40.439	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	203	ARG	1	0.771	0.869	42.549	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	204	TYR	0	-0.071	-0.044	42.551	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	205	TRP	0	-0.034	-0.021	44.554	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	206	PHE	0	-0.006	-0.017	46.333	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	207	ALA	0	0.003	-0.012	47.809	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	208	ALA	0	-0.032	0.001	47.715	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	209	GLY	0	0.013	0.014	49.686	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	210	GLY	0	-0.035	-0.022	52.599	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	211	VAL	0	-0.053	-0.027	52.137	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	212	ASP	-1	-0.795	-0.911	51.362	0.045	0.045	0.000	0.000	0.000	0.000
159	A	213	PRO	0	-0.034	-0.033	47.250	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	214	ASP	-1	-0.844	-0.902	48.005	0.047	0.047	0.000	0.000	0.000	0.000
161	A	215	THR	0	-0.085	-0.056	50.503	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	216	ASP	-1	-0.892	-0.943	53.837	0.038	0.038	0.000	0.000	0.000	0.000
163	A	217	ILE	0	-0.086	-0.026	49.169	0.000	0.000	0.000	0.000	0.000	0.000
164	A	218	ASP	-1	-0.914	-0.947	51.582	0.037	0.037	0.000	0.000	0.000	0.000
165	A	219	LEU	0	-0.027	-0.012	44.480	0.002	0.002	0.000	0.000	0.000	0.000
166	A	220	LEU	0	-0.037	-0.032	46.122	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	221	ALA	0	0.008	0.013	41.033	0.004	0.004	0.000	0.000	0.000	0.000
168	A	222	VAL	0	-0.007	-0.012	42.339	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	223	PRO	0	0.018	0.011	39.914	0.006	0.006	0.000	0.000	0.000	0.000
170	A	224	PRO	0	0.058	0.025	37.303	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	225	ALA	0	0.012	0.004	40.567	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	226	GLU	-1	-0.917	-0.963	42.385	0.046	0.046	0.000	0.000	0.000	0.000
173	A	227	THR	0	0.010	0.002	43.416	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	228	VAL	0	0.020	0.004	43.006	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	229	GLN	0	-0.034	-0.007	45.879	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.070	0.035	48.247	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	231	MET	0	-0.052	-0.022	47.207	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	232	ARG	1	0.918	0.974	50.063	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	233	ASN	0	-0.104	-0.067	51.826	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	234	GLY	0	0.064	0.048	53.703	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	235	THR	0	-0.074	-0.052	53.049	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	236	MET	0	-0.023	-0.004	47.173	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	237	ASP	-1	-0.733	-0.823	51.242	0.046	0.046	0.000	0.000	0.000	0.000
184	A	238	ALA	0	0.043	0.021	47.689	0.001	0.001	0.000	0.000	0.000	0.000
185	A	239	PHE	0	-0.031	-0.021	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	240	SER	0	-0.046	-0.026	40.387	0.004	0.004	0.000	0.000	0.000	0.000
187	A	241	THR	0	-0.033	-0.025	38.555	0.003	0.003	0.000	0.000	0.000	0.000
188	A	242	GLY	0	0.104	0.048	35.889	0.002	0.002	0.000	0.000	0.000	0.000
189	A	243	ASP	-1	-0.830	-0.878	34.301	0.120	0.120	0.000	0.000	0.000	0.000
190	A	244	PRO	0	0.021	-0.022	33.713	0.006	0.006	0.000	0.000	0.000	0.000
191	A	245	TRP	0	-0.030	-0.028	36.601	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	246	PRO	0	0.069	0.024	38.704	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	247	TYR	0	0.052	0.044	40.353	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	248	ARG	1	0.844	0.904	40.607	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	249	ILE	0	-0.011	0.000	43.170	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	250	VAL	0	0.017	0.016	45.326	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	251	THR	0	-0.047	-0.038	44.948	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	252	GLU	-1	-0.856	-0.899	44.856	0.069	0.069	0.000	0.000	0.000	0.000
199	A	253	ASN	0	-0.078	-0.038	48.926	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	254	ILE	0	-0.076	-0.040	46.677	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	255	GLY	0	0.018	-0.005	49.469	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	256	TYR	0	-0.062	-0.017	48.814	0.001	0.001	0.000	0.000	0.000	0.000
203	A	257	MET	0	-0.016	-0.005	42.108	0.000	0.000	0.000	0.000	0.000	0.000
204	A	258	ALA	0	-0.006	0.007	46.686	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	259	GLY	0	0.005	-0.008	45.256	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	260	LEU	0	0.000	-0.002	39.892	0.001	0.001	0.000	0.000	0.000	0.000
207	A	261	THR	0	0.027	-0.018	36.361	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	262	ALA	0	0.016	0.010	37.659	0.000	0.000	0.000	0.000	0.000	0.000
209	A	263	GLN	0	-0.045	-0.026	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	264	ILE	0	-0.011	0.003	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	265	TRP	0	0.004	-0.011	35.585	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	266	PRO	0	-0.005	0.004	37.638	0.007	0.007	0.000	0.000	0.000	0.000
213	A	267	TYR	0	0.002	-0.004	33.334	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	268	HIS	0	-0.002	0.040	33.304	0.006	0.006	0.000	0.000	0.000	0.000
215	A	269	PRO	0	0.033	0.051	30.552	0.010	0.010	0.000	0.000	0.000	0.000
216	A	270	GLH	0	-0.018	-0.069	29.622	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	271	GLU	-1	-0.804	-0.895	26.719	0.146	0.146	0.000	0.000	0.000	0.000
218	A	272	TYR	0	0.006	-0.010	24.084	0.015	0.015	0.000	0.000	0.000	0.000
219	A	273	LEU	0	0.002	0.019	16.523	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	274	ALA	0	-0.020	-0.019	20.715	0.000	0.000	0.000	0.000	0.000	0.000
221	A	275	ILE	0	-0.013	-0.011	15.188	0.001	0.001	0.000	0.000	0.000	0.000
222	A	276	ARG	1	0.795	0.894	18.719	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	277	ALA	0	0.043	0.000	17.806	0.003	0.003	0.000	0.000	0.000	0.000
224	A	278	ASP	-1	-0.794	-0.877	17.644	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	279	TRP	0	-0.010	-0.014	10.525	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	280	VAL	0	-0.005	-0.013	13.140	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	281	ASP	-1	-0.861	-0.915	13.280	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	282	LYS	1	0.890	0.954	11.289	0.314	0.314	0.000	0.000	0.000	0.000
229	A	283	ASN	0	-0.068	-0.033	8.770	-0.396	-0.396	0.000	0.000	0.000	0.000
230	A	284	PRO	0	0.080	0.054	8.927	0.218	0.218	0.000	0.000	0.000	0.000
231	A	285	LYS	1	0.850	0.918	3.188	3.952	4.761	0.019	-0.218	-0.610	0.001
232	A	286	ALA	0	0.031	0.000	6.811	0.680	0.680	0.000	0.000	0.000	0.000
233	A	287	THR	0	-0.002	-0.002	7.684	0.224	0.224	0.000	0.000	0.000	0.000
234	A	288	LYS	1	0.813	0.900	8.367	-0.825	-0.825	0.000	0.000	0.000	0.000
235	A	289	ALA	0	-0.024	-0.001	6.411	0.066	0.066	0.000	0.000	0.000	0.000
236	A	290	LEU	0	-0.013	-0.010	8.512	-0.130	-0.130	0.000	0.000	0.000	0.000
237	A	291	LEU	0	-0.003	0.001	11.540	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	292	LYS	1	0.865	0.937	7.619	-2.217	-2.217	0.000	0.000	0.000	0.000
239	A	293	GLY	0	0.007	0.010	12.040	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	294	ILE	0	-0.027	-0.014	13.380	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	295	MET	0	-0.012	-0.008	15.952	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	296	GLU	-1	-0.763	-0.827	14.396	0.776	0.776	0.000	0.000	0.000	0.000
243	A	297	ALA	0	0.000	0.009	17.477	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	298	GLN	0	-0.004	0.003	19.319	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	299	GLN	0	-0.054	-0.022	18.754	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	300	TRP	0	-0.005	-0.004	21.037	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	301	ILE	0	0.012	-0.006	22.917	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	302	ASP	-1	-0.748	-0.873	25.289	0.216	0.216	0.000	0.000	0.000	0.000
249	A	303	ASP	-1	-0.895	-0.917	26.824	0.208	0.208	0.000	0.000	0.000	0.000
250	A	304	PRO	0	-0.003	-0.023	28.459	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	305	LYS	1	0.887	0.937	29.917	-0.175	-0.175	0.000	0.000	0.000	0.000
252	A	306	ASN	0	0.005	0.003	25.570	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	307	ARG	1	0.813	0.893	28.166	-0.196	-0.196	0.000	0.000	0.000	0.000
254	A	308	PRO	0	-0.015	0.000	30.097	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	309	GLU	-1	-0.793	-0.884	25.345	0.243	0.243	0.000	0.000	0.000	0.000
256	A	310	VAL	0	-0.006	0.004	25.457	0.004	0.004	0.000	0.000	0.000	0.000
257	A	311	VAL	0	0.011	0.008	27.446	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	312	GLN	0	-0.013	-0.009	29.788	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	313	ILE	0	-0.016	-0.006	23.663	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	314	VAL	0	-0.004	0.003	25.738	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	315	SER	0	0.001	-0.018	27.858	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	316	GLY	0	0.036	0.032	29.496	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	317	ARG	1	0.952	0.964	30.401	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	318	ASN	0	-0.052	-0.034	25.961	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	319	TYR	0	-0.042	-0.033	21.514	0.006	0.006	0.000	0.000	0.000	0.000
266	A	320	PHE	0	-0.027	-0.016	27.690	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	321	ASN	0	-0.094	-0.034	31.057	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	322	VAL	0	-0.016	-0.003	33.255	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	323	PRO	0	0.012	-0.005	35.285	0.005	0.005	0.000	0.000	0.000	0.000
270	A	324	THR	0	0.060	0.019	33.755	0.000	0.000	0.000	0.000	0.000	0.000
271	A	325	THR	0	0.012	0.013	36.084	0.002	0.002	0.000	0.000	0.000	0.000
272	A	326	ILE	0	-0.068	-0.038	36.859	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	327	LEU	0	-0.013	-0.013	32.227	0.001	0.001	0.000	0.000	0.000	0.000
274	A	328	GLU	-1	-0.900	-0.954	35.352	0.120	0.120	0.000	0.000	0.000	0.000
275	A	329	SER	0	-0.020	-0.002	36.751	0.001	0.001	0.000	0.000	0.000	0.000
276	A	330	PRO	0	0.073	0.038	35.760	0.002	0.002	0.000	0.000	0.000	0.000
277	A	331	PHE	0	-0.013	0.008	29.099	0.004	0.004	0.000	0.000	0.000	0.000
278	A	332	LYS	1	0.913	0.959	34.092	-0.112	-0.112	0.000	0.000	0.000	0.000
279	A	333	GLY	0	0.000	0.002	36.752	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	334	GLN	0	-0.088	-0.043	38.127	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	335	TYR	0	-0.057	-0.064	36.668	0.001	0.001	0.000	0.000	0.000	0.000
282	A	336	THR	0	-0.007	0.004	43.000	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	337	MET	0	0.001	0.000	44.545	0.002	0.002	0.000	0.000	0.000	0.000
284	A	338	GLY	0	0.075	0.033	47.668	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	339	ASP	-1	-0.735	-0.864	51.141	0.055	0.055	0.000	0.000	0.000	0.000
286	A	340	GLY	0	-0.038	-0.013	54.094	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	341	GLN	0	-0.072	-0.027	50.985	0.000	0.000	0.000	0.000	0.000	0.000
288	A	342	PRO	0	-0.039	-0.015	50.263	0.001	0.001	0.000	0.000	0.000	0.000
289	A	343	ALA	0	-0.012	-0.006	47.027	0.002	0.002	0.000	0.000	0.000	0.000
290	A	344	ILE	0	-0.029	-0.020	42.112	0.000	0.000	0.000	0.000	0.000	0.000
291	A	345	ASP	-1	-0.881	-0.947	42.595	0.103	0.103	0.000	0.000	0.000	0.000
292	A	346	ASP	-1	-0.849	-0.936	39.910	0.115	0.115	0.000	0.000	0.000	0.000
293	A	347	PHE	0	0.016	0.012	31.290	0.001	0.001	0.000	0.000	0.000	0.000
294	A	348	GLN	0	-0.008	-0.008	34.237	0.009	0.009	0.000	0.000	0.000	0.000
295	A	349	LYS	1	0.909	0.960	36.535	-0.104	-0.104	0.000	0.000	0.000	0.000
296	A	350	GLY	0	0.049	0.030	35.586	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	351	PRO	0	-0.074	-0.002	30.560	0.002	0.002	0.000	0.000	0.000	0.000
298	A	352	LEU	0	-0.007	0.001	29.772	0.004	0.004	0.000	0.000	0.000	0.000
299	A	353	TYR	0	0.003	-0.050	24.462	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	354	TRP	0	-0.018	-0.003	19.808	0.027	0.027	0.000	0.000	0.000	0.000
301	A	355	LYS	1	0.899	0.950	25.104	-0.251	-0.251	0.000	0.000	0.000	0.000
302	A	356	ASP	-1	-0.775	-0.877	28.122	0.174	0.174	0.000	0.000	0.000	0.000
303	A	357	GLY	0	-0.029	-0.021	31.607	0.001	0.001	0.000	0.000	0.000	0.000
304	A	358	ILE	0	-0.084	-0.030	33.336	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	359	GLY	0	-0.010	-0.022	30.141	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	360	ASN	0	-0.043	-0.013	23.201	0.011	0.011	0.000	0.000	0.000	0.000
307	A	361	VAL	0	0.002	0.005	26.048	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	362	SER	0	0.006	-0.006	20.558	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	363	TYR	0	-0.049	-0.049	21.742	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	364	PRO	0	-0.036	-0.001	21.604	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	365	TYR	0	0.068	0.019	24.561	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	366	LYS	1	0.976	0.997	25.072	-0.133	-0.133	0.000	0.000	0.000	0.000
313	A	367	SER	0	0.008	0.009	28.668	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	368	HIS	0	-0.044	-0.039	29.808	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	369	ASP	-1	-0.799	-0.886	27.673	0.139	0.139	0.000	0.000	0.000	0.000
316	A	370	LEU	0	0.006	-0.014	30.767	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	371	TRP	0	0.024	0.033	33.881	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	372	PHE	0	0.030	0.010	31.104	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	373	LEU	0	-0.018	0.000	32.414	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	374	THR	0	-0.012	-0.013	36.058	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	375	GLU	-1	-0.748	-0.858	38.516	0.066	0.066	0.000	0.000	0.000	0.000
322	A	376	SER	0	-0.043	-0.046	37.121	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	377	ILE	0	-0.014	0.002	39.575	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	378	ARG	1	0.799	0.913	42.102	-0.066	-0.066	0.000	0.000	0.000	0.000
325	A	379	TRP	0	0.015	-0.007	42.200	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	380	GLY	0	-0.033	-0.001	44.670	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	381	PHE	0	-0.020	-0.023	39.708	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	382	HIS	0	0.022	-0.001	37.351	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	383	LYS	1	0.977	0.989	40.916	-0.033	-0.033	0.000	0.000	0.000	0.000
330	A	384	ASN	0	-0.007	-0.007	42.645	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	385	ALA	0	-0.018	-0.001	37.283	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	386	ILE	0	-0.006	-0.009	35.710	0.001	0.001	0.000	0.000	0.000	0.000
333	A	387	PRO	0	-0.011	0.006	39.237	0.002	0.002	0.000	0.000	0.000	0.000
334	A	388	ASP	-1	-0.827	-0.892	40.379	0.035	0.035	0.000	0.000	0.000	0.000
335	A	389	LEU	0	0.063	0.006	38.962	0.002	0.002	0.000	0.000	0.000	0.000
336	A	390	ASP	-1	-0.894	-0.932	37.383	0.041	0.041	0.000	0.000	0.000	0.000
337	A	391	THR	0	-0.038	-0.050	36.079	0.000	0.000	0.000	0.000	0.000	0.000
338	A	392	ALA	0	-0.017	-0.011	34.697	0.002	0.002	0.000	0.000	0.000	0.000
339	A	393	GLN	0	0.006	-0.001	30.875	0.006	0.006	0.000	0.000	0.000	0.000
340	A	394	LYS	1	0.913	0.964	31.361	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	395	ILE	0	-0.046	-0.020	30.148	0.001	0.001	0.000	0.000	0.000	0.000
342	A	396	ILE	0	0.010	0.002	28.519	0.005	0.005	0.000	0.000	0.000	0.000
343	A	397	ASP	-1	-0.902	-0.952	26.974	0.094	0.094	0.000	0.000	0.000	0.000
344	A	398	LYS	1	0.790	0.898	25.353	-0.032	-0.032	0.000	0.000	0.000	0.000
345	A	399	VAL	0	-0.022	-0.001	24.053	0.000	0.000	0.000	0.000	0.000	0.000
346	A	400	ASN	0	-0.070	-0.034	23.131	0.026	0.026	0.000	0.000	0.000	0.000
347	A	401	ARG	1	0.829	0.901	16.729	-0.160	-0.160	0.000	0.000	0.000	0.000
348	A	402	GLU	-1	-0.747	-0.853	19.098	0.253	0.253	0.000	0.000	0.000	0.000
349	A	403	ASP	-1	-0.805	-0.883	17.978	0.243	0.243	0.000	0.000	0.000	0.000
350	A	404	LEU	0	0.028	0.005	13.569	0.043	0.043	0.000	0.000	0.000	0.000
351	A	405	TRP	0	-0.024	-0.007	14.976	0.107	0.107	0.000	0.000	0.000	0.000
352	A	406	ARG	1	0.806	0.890	16.695	-0.184	-0.184	0.000	0.000	0.000	0.000
353	A	407	GLU	-1	-0.882	-0.932	12.139	0.492	0.492	0.000	0.000	0.000	0.000
354	A	408	ALA	0	-0.013	-0.015	11.924	0.111	0.111	0.000	0.000	0.000	0.000
355	A	409	ALA	0	0.049	0.012	12.956	0.105	0.105	0.000	0.000	0.000	0.000
356	A	410	THR	0	-0.048	-0.023	15.049	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	411	GLU	-1	-0.865	-0.915	8.939	1.542	1.542	0.000	0.000	0.000	0.000
358	A	412	ALA	0	-0.047	-0.021	11.772	0.093	0.093	0.000	0.000	0.000	0.000
359	A	413	GLY	0	-0.016	0.013	12.981	-0.058	-0.058	0.000	0.000	0.000	0.000
360	A	414	PHE	0	-0.003	-0.017	15.579	-0.053	-0.053	0.000	0.000	0.000	0.000
361	A	415	THR	0	0.023	-0.008	18.698	-0.041	-0.041	0.000	0.000	0.000	0.000
362	A	416	ALA	0	-0.034	-0.016	20.326	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	417	ASP	-1	-0.901	-0.951	21.715	0.309	0.309	0.000	0.000	0.000	0.000
364	A	418	ILE	0	-0.068	-0.020	18.795	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	419	PRO	0	0.002	0.016	22.913	-0.025	-0.025	0.000	0.000	0.000	0.000
366	A	420	SER	0	0.021	0.001	25.443	0.006	0.006	0.000	0.000	0.000	0.000
367	A	421	SER	0	0.017	0.012	27.916	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	422	THR	0	0.024	0.021	25.654	0.009	0.009	0.000	0.000	0.000	0.000
369	A	423	SER	0	-0.011	-0.027	27.932	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	424	ARG	1	0.801	0.887	31.037	-0.144	-0.144	0.000	0.000	0.000	0.000
371	A	425	GLY	0	-0.013	-0.005	32.478	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	426	VAL	0	-0.023	-0.025	35.964	0.000	0.000	0.000	0.000	0.000	0.000
373	A	427	GLU	-1	-0.765	-0.837	34.666	0.130	0.130	0.000	0.000	0.000	0.000
374	A	428	THR	0	-0.026	-0.021	38.912	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	429	PHE	0	0.013	0.009	39.378	0.005	0.005	0.000	0.000	0.000	0.000
376	A	430	PHE	0	-0.004	-0.024	43.190	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	431	ASP	-1	-0.856	-0.918	45.679	0.066	0.066	0.000	0.000	0.000	0.000
378	A	432	GLY	0	-0.032	-0.008	47.129	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	433	ILE	0	-0.030	0.006	44.640	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	434	THR	0	-0.003	-0.014	43.263	0.004	0.004	0.000	0.000	0.000	0.000
381	A	435	PHE	0	0.000	-0.013	35.929	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	436	ASP	-1	-0.838	-0.917	39.567	0.084	0.084	0.000	0.000	0.000	0.000
383	A	437	PRO	0	-0.040	-0.030	35.162	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	438	ALA	0	-0.011	0.001	37.324	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	439	ASN	0	-0.037	-0.031	38.998	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	440	PRO	0	0.068	0.029	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	441	SER	0	0.014	0.007	41.341	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	442	ALA	0	-0.013	-0.002	44.688	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	443	TYR	0	-0.001	-0.005	41.989	0.000	0.000	0.000	0.000	0.000	0.000
390	A	444	LEU	0	0.020	0.014	42.989	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	445	GLN	0	-0.099	-0.067	45.976	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	446	SER	0	-0.055	-0.019	47.199	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	447	LEU	0	0.002	0.013	44.745	0.000	0.000	0.000	0.000	0.000	0.000
394	A	448	ALA	0	0.011	0.000	49.319	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	449	ILE	0	-0.023	0.007	50.376	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	450	LYS	1	0.888	0.948	47.932	-0.043	-0.043	0.000	0.000	0.000	0.000
397	A	451	LYS	1	0.837	0.915	47.819	-0.043	-0.043	0.000	0.000	0.000	0.000
398	A	452	VAL	0	0.014	0.022	46.320	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:MET)