FMO DATABASE

FMODB ID: VQGZ1

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	OptHSide
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	-7172360.483272
FMO2-HF: Nuclear repulsion	7018443.888356
FMO2-HF: Total energy	-153916.594917
FMO2-MP2: Total energy	-154369.467833

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.
-6.187	-2.176	0.93	-1.959	-2.982	-0.015

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 : -0.007 / q_NPA : -0.009

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	-0.812	-0.904	2.536	-5.545	-2.782	0.919	-1.590	-2.093	-0.016
4	A	58	THR	0	-0.008	-0.007	4.910	0.258	0.400	-0.001	-0.006	-0.135	0.000
5	A	59	ALA	0	0.038	0.022	5.775	-0.085	-0.030	-0.001	-0.006	-0.047	0.000
6	A	60	ASN	0	-0.024	-0.020	7.403	0.029	0.029	0.000	0.000	0.000	0.000
7	A	61	ILE	0	0.001	0.002	11.042	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	62	LYS	1	0.851	0.950	13.800	0.033	0.033	0.000	0.000	0.000	0.000
9	A	63	LEU	0	0.003	0.000	15.486	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	64	GLY	0	-0.005	-0.008	19.365	0.004	0.004	0.000	0.000	0.000	0.000
11	A	65	TYR	0	0.008	-0.004	23.000	0.001	0.001	0.000	0.000	0.000	0.000
12	A	66	ILE	0	0.021	0.010	25.101	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	67	PRO	0	-0.064	-0.041	28.500	0.002	0.002	0.000	0.000	0.000	0.000
14	A	68	ILE	0	-0.001	0.012	29.466	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	69	VAL	0	0.065	0.019	28.948	0.002	0.002	0.000	0.000	0.000	0.000
16	A	70	GLU	-1	-0.786	-0.895	27.765	0.022	0.022	0.000	0.000	0.000	0.000
17	A	71	ALA	0	-0.044	-0.012	24.753	0.002	0.002	0.000	0.000	0.000	0.000
18	A	72	ALA	0	-0.018	-0.008	23.487	0.003	0.003	0.000	0.000	0.000	0.000
19	A	73	PRO	0	0.022	0.011	20.528	0.004	0.004	0.000	0.000	0.000	0.000
20	A	74	LEU	0	0.000	0.005	18.225	0.006	0.006	0.000	0.000	0.000	0.000
21	A	75	ILE	0	-0.013	-0.003	18.956	0.007	0.007	0.000	0.000	0.000	0.000
22	A	76	ILE	0	0.002	0.004	20.353	0.005	0.005	0.000	0.000	0.000	0.000
23	A	77	ALA	0	0.010	0.006	15.488	0.006	0.006	0.000	0.000	0.000	0.000
24	A	78	GLN	0	-0.001	0.003	15.261	0.034	0.034	0.000	0.000	0.000	0.000
25	A	79	GLU	-1	-0.880	-0.927	16.980	0.057	0.057	0.000	0.000	0.000	0.000
26	A	80	LYS	1	0.749	0.874	18.960	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	81	GLY	0	-0.010	0.005	14.985	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	82	PHE	0	-0.010	0.005	13.470	0.025	0.025	0.000	0.000	0.000	0.000
29	A	83	PHE	0	0.002	-0.011	11.481	0.011	0.011	0.000	0.000	0.000	0.000
30	A	84	ALA	0	0.010	0.003	9.552	0.077	0.077	0.000	0.000	0.000	0.000
31	A	85	LYS	1	0.819	0.905	8.888	0.031	0.031	0.000	0.000	0.000	0.000
32	A	86	TYR	0	-0.068	-0.064	7.060	0.021	0.021	0.000	0.000	0.000	0.000
33	A	87	GLY	0	-0.010	-0.011	4.677	-0.115	0.020	-0.001	-0.018	-0.116	0.000
34	A	88	MET	0	-0.063	-0.013	5.738	0.197	0.197	0.000	0.000	0.000	0.000
35	A	89	THR	0	0.001	-0.026	7.894	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	90	GLY	0	0.006	0.018	9.870	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	91	VAL	0	-0.039	-0.012	11.667	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	92	GLU	-1	-0.922	-0.958	13.983	0.009	0.009	0.000	0.000	0.000	0.000
39	A	93	VAL	0	0.013	0.001	17.521	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	94	SER	0	-0.005	-0.004	20.187	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.916	0.956	23.056	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	96	GLN	0	-0.014	-0.008	25.058	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	97	ALA	0	0.004	0.000	28.635	0.001	0.001	0.000	0.000	0.000	0.000
44	A	98	ASN	0	0.025	0.013	31.858	0.000	0.000	0.000	0.000	0.000	0.000
45	A	99	TRP	0	0.091	0.038	28.134	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	100	ALA	0	0.010	0.017	31.545	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	101	SER	0	0.006	-0.014	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	102	ALA	0	0.005	0.019	27.430	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	103	ARG	1	0.840	0.889	27.127	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	104	ASP	-1	-0.814	-0.884	28.339	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	105	ASN	0	0.013	-0.010	25.188	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	106	VAL	0	0.008	0.019	22.129	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	107	THR	0	-0.082	-0.043	23.840	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	108	ILE	0	-0.040	-0.013	25.058	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	109	GLY	0	0.021	0.023	21.512	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	110	SER	0	-0.057	-0.059	17.207	0.000	0.000	0.000	0.000	0.000	0.000
57	A	111	GLN	0	-0.038	-0.022	18.782	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	112	GLY	0	0.003	0.009	20.434	0.000	0.000	0.000	0.000	0.000	0.000
59	A	113	GLY	0	-0.032	-0.017	22.681	0.003	0.003	0.000	0.000	0.000	0.000
60	A	114	GLY	0	-0.020	0.003	23.442	0.004	0.004	0.000	0.000	0.000	0.000
61	A	115	ILE	0	-0.060	-0.046	20.600	0.001	0.001	0.000	0.000	0.000	0.000
62	A	116	ASP	-1	-0.742	-0.850	16.211	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	117	GLY	0	0.035	-0.001	18.679	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	118	GLY	0	-0.013	-0.001	20.242	0.002	0.002	0.000	0.000	0.000	0.000
65	A	119	GLN	0	0.009	0.009	21.271	0.002	0.002	0.000	0.000	0.000	0.000
66	A	120	TRP	0	-0.056	-0.038	22.555	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	121	GLN	0	0.085	0.064	26.705	0.003	0.003	0.000	0.000	0.000	0.000
68	A	122	MET	0	-0.042	0.010	26.758	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	123	PRO	0	0.045	0.014	29.895	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	124	MET	0	0.002	-0.006	28.749	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	125	PRO	0	0.032	0.016	24.568	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	126	HIS	0	0.029	0.004	26.695	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	127	LEU	0	-0.013	-0.012	28.974	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	128	ILE	0	-0.008	-0.005	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	129	THR	0	0.009	0.006	26.397	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	130	GLU	-1	-0.795	-0.893	28.260	0.010	0.010	0.000	0.000	0.000	0.000
77	A	131	GLY	0	-0.032	-0.008	31.150	0.000	0.000	0.000	0.000	0.000	0.000
78	A	132	ILE	0	-0.044	-0.013	32.743	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	133	ILE	0	-0.015	-0.005	31.805	0.000	0.000	0.000	0.000	0.000	0.000
80	A	134	THR	0	-0.021	-0.034	30.172	0.000	0.000	0.000	0.000	0.000	0.000
81	A	135	ASN	0	-0.045	-0.021	33.556	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	136	GLY	0	0.025	0.016	35.393	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	137	ASN	0	-0.034	-0.006	28.927	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	138	LYS	1	0.874	0.938	29.613	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	139	VAL	0	0.003	0.011	24.089	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	140	PRO	0	-0.003	-0.011	23.462	0.002	0.002	0.000	0.000	0.000	0.000
87	A	141	MET	0	-0.034	0.004	21.959	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	142	TYR	0	-0.038	-0.038	17.549	0.008	0.008	0.000	0.000	0.000	0.000
89	A	143	VAL	0	-0.011	-0.011	20.246	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	144	LEU	0	-0.021	-0.018	15.240	0.005	0.005	0.000	0.000	0.000	0.000
91	A	145	ALA	0	0.041	0.004	18.133	0.007	0.007	0.000	0.000	0.000	0.000
92	A	146	GLN	0	-0.009	0.030	20.104	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	147	LEU	0	-0.063	-0.056	20.647	0.003	0.003	0.000	0.000	0.000	0.000
94	A	148	ILE	0	-0.018	-0.007	23.399	0.002	0.002	0.000	0.000	0.000	0.000
95	A	149	THR	0	0.013	-0.002	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	150	GLN	0	0.036	-0.002	30.112	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	151	GLY	0	0.053	0.052	32.282	0.000	0.000	0.000	0.000	0.000	0.000
98	A	152	ASN	0	-0.039	-0.041	33.437	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	153	GLY	0	0.011	0.002	36.492	0.000	0.000	0.000	0.000	0.000	0.000
100	A	154	ILE	0	-0.041	-0.002	40.262	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	155	ALA	0	0.036	0.008	43.482	0.000	0.000	0.000	0.000	0.000	0.000
102	A	156	VAL	0	-0.013	-0.017	45.696	0.000	0.000	0.000	0.000	0.000	0.000
103	A	157	ALA	0	0.009	0.008	49.398	0.000	0.000	0.000	0.000	0.000	0.000
104	A	158	PRO	0	0.098	0.023	52.009	0.000	0.000	0.000	0.000	0.000	0.000
105	A	159	MET	0	-0.074	-0.024	54.619	0.000	0.000	0.000	0.000	0.000	0.000
106	A	160	HIS	0	-0.059	-0.034	53.886	0.000	0.000	0.000	0.000	0.000	0.000
107	A	161	GLU	-1	-0.900	-0.941	54.568	0.008	0.008	0.000	0.000	0.000	0.000
108	A	162	GLY	0	-0.055	-0.037	56.615	0.000	0.000	0.000	0.000	0.000	0.000
109	A	163	LYS	1	0.855	0.936	57.151	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	164	GLY	0	0.027	0.021	56.168	0.000	0.000	0.000	0.000	0.000	0.000
111	A	165	VAL	0	-0.029	-0.003	51.385	0.000	0.000	0.000	0.000	0.000	0.000
112	A	166	ASN	0	-0.004	-0.024	50.385	0.000	0.000	0.000	0.000	0.000	0.000
113	A	167	LEU	0	0.048	0.029	44.740	0.000	0.000	0.000	0.000	0.000	0.000
114	A	168	ASP	-1	-0.820	-0.903	48.330	0.011	0.011	0.000	0.000	0.000	0.000
115	A	169	ILE	0	-0.023	0.002	50.282	0.000	0.000	0.000	0.000	0.000	0.000
116	A	170	THR	0	0.041	-0.006	52.871	0.000	0.000	0.000	0.000	0.000	0.000
117	A	171	LYS	1	0.834	0.917	55.148	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	172	ALA	0	0.002	0.014	55.484	0.000	0.000	0.000	0.000	0.000	0.000
119	A	173	ALA	0	0.030	0.022	55.859	0.000	0.000	0.000	0.000	0.000	0.000
120	A	174	ASP	-1	-0.880	-0.955	56.791	0.007	0.007	0.000	0.000	0.000	0.000
121	A	175	TYR	0	-0.100	-0.063	57.159	0.000	0.000	0.000	0.000	0.000	0.000
122	A	176	ILE	0	0.006	0.002	53.032	0.000	0.000	0.000	0.000	0.000	0.000
123	A	177	LYS	1	0.842	0.908	56.331	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	178	GLY	0	-0.102	-0.046	58.153	0.000	0.000	0.000	0.000	0.000	0.000
125	A	179	PHE	0	0.065	0.030	57.243	0.000	0.000	0.000	0.000	0.000	0.000
126	A	180	ASN	0	-0.008	0.005	60.005	0.000	0.000	0.000	0.000	0.000	0.000
127	A	181	LYS	1	0.878	0.936	61.388	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	182	THR	0	-0.012	-0.022	62.702	0.000	0.000	0.000	0.000	0.000	0.000
129	A	183	ASN	0	-0.027	-0.015	60.864	0.000	0.000	0.000	0.000	0.000	0.000
130	A	184	GLY	0	-0.002	0.019	62.197	0.000	0.000	0.000	0.000	0.000	0.000
131	A	185	ARG	1	0.770	0.859	55.267	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	186	LYS	1	0.875	0.938	53.967	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	187	PHE	0	0.014	0.015	50.615	0.000	0.000	0.000	0.000	0.000	0.000
134	A	188	LYS	1	0.882	0.930	50.115	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	189	ALA	0	0.020	0.006	47.127	0.000	0.000	0.000	0.000	0.000	0.000
136	A	190	ALA	0	0.018	0.008	44.306	0.000	0.000	0.000	0.000	0.000	0.000
137	A	191	HIS	0	0.069	0.043	39.593	0.001	0.001	0.000	0.000	0.000	0.000
138	A	192	THR	0	-0.009	-0.013	36.703	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	193	PHE	0	-0.016	-0.022	34.516	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	194	PRO	0	-0.002	0.007	37.622	0.001	0.001	0.000	0.000	0.000	0.000
141	A	195	ASN	0	-0.090	-0.059	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	196	VAL	0	0.011	0.012	33.203	0.001	0.001	0.000	0.000	0.000	0.000
143	A	197	ASN	0	-0.008	-0.011	30.323	0.000	0.000	0.000	0.000	0.000	0.000
144	A	198	GLN	0	0.047	0.021	34.626	0.000	0.000	0.000	0.000	0.000	0.000
145	A	199	ASP	-1	-0.781	-0.862	37.396	0.009	0.009	0.000	0.000	0.000	0.000
146	A	200	PHE	0	0.002	-0.014	35.334	0.000	0.000	0.000	0.000	0.000	0.000
147	A	201	TRP	0	-0.034	-0.013	33.279	0.000	0.000	0.000	0.000	0.000	0.000
148	A	202	ILE	0	0.014	0.001	39.904	0.000	0.000	0.000	0.000	0.000	0.000
149	A	203	ARG	1	0.783	0.871	42.008	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	204	TYR	0	-0.057	-0.040	41.825	0.000	0.000	0.000	0.000	0.000	0.000
151	A	205	TRP	0	-0.028	-0.017	43.871	0.000	0.000	0.000	0.000	0.000	0.000
152	A	206	PHE	0	-0.005	-0.020	45.710	0.000	0.000	0.000	0.000	0.000	0.000
153	A	207	ALA	0	0.000	-0.008	47.020	0.000	0.000	0.000	0.000	0.000	0.000
154	A	208	ALA	0	-0.037	-0.002	46.852	0.000	0.000	0.000	0.000	0.000	0.000
155	A	209	GLY	0	0.009	0.014	48.867	0.000	0.000	0.000	0.000	0.000	0.000
156	A	210	GLY	0	-0.014	-0.008	51.839	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	211	VAL	0	-0.048	-0.027	51.640	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	212	ASP	-1	-0.734	-0.864	50.768	0.009	0.009	0.000	0.000	0.000	0.000
159	A	213	PRO	0	-0.020	-0.021	46.671	0.000	0.000	0.000	0.000	0.000	0.000
160	A	214	ASP	-1	-0.863	-0.913	47.354	0.008	0.008	0.000	0.000	0.000	0.000
161	A	215	THR	0	-0.057	-0.049	50.097	0.000	0.000	0.000	0.000	0.000	0.000
162	A	216	ASP	-1	-0.819	-0.885	53.413	0.007	0.007	0.000	0.000	0.000	0.000
163	A	217	ILE	0	-0.045	-0.005	48.886	0.000	0.000	0.000	0.000	0.000	0.000
164	A	218	ASP	-1	-0.869	-0.927	51.408	0.005	0.005	0.000	0.000	0.000	0.000
165	A	219	LEU	0	-0.013	-0.002	44.316	0.000	0.000	0.000	0.000	0.000	0.000
166	A	220	LEU	0	-0.036	-0.026	46.126	0.000	0.000	0.000	0.000	0.000	0.000
167	A	221	ALA	0	0.016	0.015	41.013	0.001	0.001	0.000	0.000	0.000	0.000
168	A	222	VAL	0	-0.015	-0.016	42.341	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	223	PRO	0	0.037	0.024	39.921	0.001	0.001	0.000	0.000	0.000	0.000
170	A	224	PRO	0	0.053	0.032	37.258	0.000	0.000	0.000	0.000	0.000	0.000
171	A	225	ALA	0	0.004	-0.002	40.572	0.000	0.000	0.000	0.000	0.000	0.000
172	A	226	GLU	-1	-0.906	-0.961	42.392	0.003	0.003	0.000	0.000	0.000	0.000
173	A	227	THR	0	0.005	-0.005	43.362	0.000	0.000	0.000	0.000	0.000	0.000
174	A	228	VAL	0	0.020	0.003	43.038	0.000	0.000	0.000	0.000	0.000	0.000
175	A	229	GLN	0	-0.018	0.004	45.883	0.000	0.000	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.053	0.028	48.246	0.000	0.000	0.000	0.000	0.000	0.000
177	A	231	MET	0	-0.045	-0.021	47.208	0.000	0.000	0.000	0.000	0.000	0.000
178	A	232	ARG	1	0.873	0.948	50.066	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	233	ASN	0	-0.104	-0.069	51.830	0.000	0.000	0.000	0.000	0.000	0.000
180	A	234	GLY	0	0.069	0.052	53.711	0.000	0.000	0.000	0.000	0.000	0.000
181	A	235	THR	0	-0.077	-0.044	52.960	0.000	0.000	0.000	0.000	0.000	0.000
182	A	236	MET	0	-0.003	0.013	47.039	0.000	0.000	0.000	0.000	0.000	0.000
183	A	237	ASP	-1	-0.722	-0.821	51.245	0.006	0.006	0.000	0.000	0.000	0.000
184	A	238	ALA	0	0.039	0.021	47.572	0.000	0.000	0.000	0.000	0.000	0.000
185	A	239	PHE	0	-0.021	-0.016	40.201	0.000	0.000	0.000	0.000	0.000	0.000
186	A	240	SER	0	-0.050	-0.028	40.195	0.001	0.001	0.000	0.000	0.000	0.000
187	A	241	THR	0	-0.021	-0.022	38.559	0.000	0.000	0.000	0.000	0.000	0.000
188	A	242	GLY	0	0.086	0.042	35.842	0.001	0.001	0.000	0.000	0.000	0.000
189	A	243	ASP	-1	-0.841	-0.884	34.395	0.016	0.016	0.000	0.000	0.000	0.000
190	A	244	PRO	0	0.023	-0.019	33.732	0.001	0.001	0.000	0.000	0.000	0.000
191	A	245	TRP	0	-0.031	-0.031	36.565	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	246	PRO	0	0.074	0.027	38.690	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	247	TYR	0	0.062	0.040	40.337	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	248	ARG	1	0.830	0.894	40.522	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	249	ILE	0	-0.012	-0.002	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	250	VAL	0	0.020	0.020	45.323	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	251	THR	0	-0.030	-0.031	44.931	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	252	GLU	-1	-0.850	-0.882	44.807	0.007	0.007	0.000	0.000	0.000	0.000
199	A	253	ASN	0	-0.064	-0.036	48.926	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	254	ILE	0	-0.076	-0.039	46.696	0.000	0.000	0.000	0.000	0.000	0.000
201	A	255	GLY	0	0.018	0.001	49.471	0.000	0.000	0.000	0.000	0.000	0.000
202	A	256	TYR	0	-0.064	-0.020	48.811	0.000	0.000	0.000	0.000	0.000	0.000
203	A	257	MET	0	-0.014	-0.002	41.994	0.000	0.000	0.000	0.000	0.000	0.000
204	A	258	ALA	0	-0.004	0.009	46.510	0.000	0.000	0.000	0.000	0.000	0.000
205	A	259	GLY	0	0.006	-0.008	44.816	0.000	0.000	0.000	0.000	0.000	0.000
206	A	260	LEU	0	0.003	0.000	39.513	0.000	0.000	0.000	0.000	0.000	0.000
207	A	261	THR	0	0.012	-0.030	35.770	0.000	0.000	0.000	0.000	0.000	0.000
208	A	262	ALA	0	0.011	0.009	37.098	0.001	0.001	0.000	0.000	0.000	0.000
209	A	263	GLN	0	-0.031	-0.021	38.086	0.000	0.000	0.000	0.000	0.000	0.000
210	A	264	ILE	0	-0.014	-0.001	40.459	0.000	0.000	0.000	0.000	0.000	0.000
211	A	265	TRP	0	-0.004	-0.026	34.599	0.000	0.000	0.000	0.000	0.000	0.000
212	A	266	PRO	0	-0.004	0.007	36.752	0.001	0.001	0.000	0.000	0.000	0.000
213	A	267	TYR	0	-0.022	-0.024	32.301	0.001	0.001	0.000	0.000	0.000	0.000
214	A	268	HIS	0	0.045	0.070	32.322	0.001	0.001	0.000	0.000	0.000	0.000
215	A	269	PRO	0	0.025	0.043	29.682	0.001	0.001	0.000	0.000	0.000	0.000
216	A	270	GLH	0	-0.025	-0.059	28.866	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	271	GLU	-1	-0.771	-0.871	26.536	0.017	0.017	0.000	0.000	0.000	0.000
218	A	272	TYR	0	0.022	-0.005	23.487	0.003	0.003	0.000	0.000	0.000	0.000
219	A	273	LEU	0	0.006	0.018	16.254	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	274	ALA	0	-0.015	-0.017	20.188	0.002	0.002	0.000	0.000	0.000	0.000
221	A	275	ILE	0	-0.005	-0.007	15.169	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	276	ARG	1	0.803	0.884	18.844	0.036	0.036	0.000	0.000	0.000	0.000
223	A	277	ALA	0	0.043	0.003	17.956	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	278	ASP	-1	-0.799	-0.870	17.828	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	279	TRP	0	-0.016	-0.013	10.435	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	280	VAL	0	0.011	-0.002	13.308	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	281	ASP	-1	-0.858	-0.913	13.336	0.009	0.009	0.000	0.000	0.000	0.000
228	A	282	LYS	1	0.891	0.959	11.477	0.214	0.214	0.000	0.000	0.000	0.000
229	A	283	ASN	0	-0.093	-0.055	8.817	-0.145	-0.145	0.000	0.000	0.000	0.000
230	A	284	PRO	0	0.087	0.061	9.484	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	285	LYS	1	0.855	0.913	3.237	-1.462	-0.546	0.014	-0.339	-0.591	0.001
232	A	286	ALA	0	0.020	-0.006	6.406	-0.147	-0.147	0.000	0.000	0.000	0.000
233	A	287	THR	0	-0.004	-0.006	7.599	0.162	0.162	0.000	0.000	0.000	0.000
234	A	288	LYS	1	0.785	0.868	7.867	-0.395	-0.395	0.000	0.000	0.000	0.000
235	A	289	ALA	0	-0.031	-0.004	5.841	0.046	0.046	0.000	0.000	0.000	0.000
236	A	290	LEU	0	-0.009	-0.008	7.870	0.088	0.088	0.000	0.000	0.000	0.000
237	A	291	LEU	0	-0.010	-0.002	11.345	0.021	0.021	0.000	0.000	0.000	0.000
238	A	292	LYS	1	0.859	0.926	6.826	-0.113	-0.113	0.000	0.000	0.000	0.000
239	A	293	GLY	0	-0.002	0.006	11.609	0.009	0.009	0.000	0.000	0.000	0.000
240	A	294	ILE	0	-0.020	-0.016	13.159	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	295	MET	0	-0.019	-0.001	14.902	0.000	0.000	0.000	0.000	0.000	0.000
242	A	296	GLU	-1	-0.778	-0.841	13.670	0.095	0.095	0.000	0.000	0.000	0.000
243	A	297	ALA	0	0.002	0.010	17.045	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	298	GLN	0	-0.017	-0.002	19.149	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	299	GLN	0	-0.056	-0.024	17.721	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	300	TRP	0	-0.009	-0.007	20.889	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	301	ILE	0	0.015	-0.005	22.718	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	302	ASP	-1	-0.742	-0.860	25.006	0.032	0.032	0.000	0.000	0.000	0.000
249	A	303	ASP	-1	-0.874	-0.909	26.437	0.031	0.031	0.000	0.000	0.000	0.000
250	A	304	PRO	0	-0.001	-0.023	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	305	LYS	1	0.883	0.937	29.615	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	306	ASN	0	-0.005	-0.003	25.750	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	307	ARG	1	0.794	0.880	28.156	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	308	PRO	0	-0.010	0.004	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	309	GLU	-1	-0.779	-0.882	25.454	0.032	0.032	0.000	0.000	0.000	0.000
256	A	310	VAL	0	0.003	0.012	25.323	0.001	0.001	0.000	0.000	0.000	0.000
257	A	311	VAL	0	0.017	0.008	27.440	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	312	GLN	0	-0.029	-0.003	29.802	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	313	ILE	0	-0.017	-0.007	23.728	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	314	VAL	0	0.000	0.005	25.728	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	315	SER	0	-0.009	-0.028	27.859	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	316	GLY	0	0.030	0.027	29.383	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	317	ARG	1	0.941	0.958	30.315	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	318	ASN	0	-0.038	-0.027	25.525	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	319	TYR	0	-0.023	-0.033	21.196	0.000	0.000	0.000	0.000	0.000	0.000
266	A	320	PHE	0	-0.012	0.000	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	321	ASN	0	-0.086	-0.025	31.063	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	322	VAL	0	-0.022	-0.010	33.182	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	323	PRO	0	0.023	0.002	35.288	0.001	0.001	0.000	0.000	0.000	0.000
270	A	324	THR	0	0.048	0.010	33.735	0.000	0.000	0.000	0.000	0.000	0.000
271	A	325	THR	0	0.012	0.010	36.083	0.000	0.000	0.000	0.000	0.000	0.000
272	A	326	ILE	0	-0.077	-0.038	37.180	0.000	0.000	0.000	0.000	0.000	0.000
273	A	327	LEU	0	0.001	-0.007	32.056	0.000	0.000	0.000	0.000	0.000	0.000
274	A	328	GLU	-1	-0.894	-0.947	35.346	0.015	0.015	0.000	0.000	0.000	0.000
275	A	329	SER	0	-0.013	-0.004	36.745	0.001	0.001	0.000	0.000	0.000	0.000
276	A	330	PRO	0	0.086	0.048	35.690	0.001	0.001	0.000	0.000	0.000	0.000
277	A	331	PHE	0	-0.019	0.003	28.858	0.001	0.001	0.000	0.000	0.000	0.000
278	A	332	LYS	1	0.906	0.958	33.940	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	333	GLY	0	-0.003	0.000	36.534	0.000	0.000	0.000	0.000	0.000	0.000
280	A	334	GLN	0	-0.121	-0.068	37.806	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	335	TYR	0	-0.048	-0.056	36.441	0.000	0.000	0.000	0.000	0.000	0.000
282	A	336	THR	0	-0.008	0.003	42.839	0.000	0.000	0.000	0.000	0.000	0.000
283	A	337	MET	0	0.000	0.001	44.303	0.000	0.000	0.000	0.000	0.000	0.000
284	A	338	GLY	0	0.070	0.030	47.466	0.000	0.000	0.000	0.000	0.000	0.000
285	A	339	ASP	-1	-0.726	-0.850	51.005	0.009	0.009	0.000	0.000	0.000	0.000
286	A	340	GLY	0	-0.042	-0.014	53.898	0.000	0.000	0.000	0.000	0.000	0.000
287	A	341	GLN	0	-0.071	-0.025	50.575	0.000	0.000	0.000	0.000	0.000	0.000
288	A	342	PRO	0	-0.035	-0.016	49.878	0.000	0.000	0.000	0.000	0.000	0.000
289	A	343	ALA	0	-0.022	-0.010	46.856	0.000	0.000	0.000	0.000	0.000	0.000
290	A	344	ILE	0	-0.028	-0.020	41.709	0.000	0.000	0.000	0.000	0.000	0.000
291	A	345	ASP	-1	-0.852	-0.923	42.233	0.015	0.015	0.000	0.000	0.000	0.000
292	A	346	ASP	-1	-0.806	-0.901	39.185	0.021	0.021	0.000	0.000	0.000	0.000
293	A	347	PHE	0	0.032	0.019	30.969	0.000	0.000	0.000	0.000	0.000	0.000
294	A	348	GLN	0	0.010	0.012	32.959	0.001	0.001	0.000	0.000	0.000	0.000
295	A	349	LYS	1	0.860	0.929	35.789	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	350	GLY	0	0.049	0.029	35.210	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	351	PRO	0	-0.072	-0.005	30.266	0.001	0.001	0.000	0.000	0.000	0.000
298	A	352	LEU	0	-0.014	0.003	29.205	0.001	0.001	0.000	0.000	0.000	0.000
299	A	353	TYR	0	0.003	-0.054	24.049	0.000	0.000	0.000	0.000	0.000	0.000
300	A	354	TRP	0	-0.028	-0.022	18.562	0.003	0.003	0.000	0.000	0.000	0.000
301	A	355	LYS	1	0.805	0.878	24.222	-0.049	-0.049	0.000	0.000	0.000	0.000
302	A	356	ASP	-1	-0.791	-0.892	27.114	0.033	0.033	0.000	0.000	0.000	0.000
303	A	357	GLY	0	-0.025	-0.015	30.599	0.001	0.001	0.000	0.000	0.000	0.000
304	A	358	ILE	0	-0.080	-0.030	32.376	0.000	0.000	0.000	0.000	0.000	0.000
305	A	359	GLY	0	-0.002	-0.013	29.142	0.002	0.002	0.000	0.000	0.000	0.000
306	A	360	ASN	0	-0.068	-0.025	21.866	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	361	VAL	0	0.016	0.012	25.239	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	362	SER	0	0.016	-0.006	19.739	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	363	TYR	0	-0.061	-0.049	20.790	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	364	PRO	0	-0.024	0.003	20.653	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	365	TYR	0	0.062	0.018	23.635	0.002	0.002	0.000	0.000	0.000	0.000
312	A	366	LYS	1	0.936	0.965	24.313	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	367	SER	0	0.000	0.007	27.842	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	368	HIS	0	-0.047	-0.044	28.886	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	369	ASP	-1	-0.786	-0.877	26.870	0.029	0.029	0.000	0.000	0.000	0.000
316	A	370	LEU	0	0.014	-0.006	29.932	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	371	TRP	0	0.034	0.040	33.077	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	372	PHE	0	0.025	0.009	30.025	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	373	LEU	0	-0.018	0.004	31.893	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	374	THR	0	-0.017	-0.022	35.285	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	375	GLU	-1	-0.735	-0.843	37.682	0.014	0.014	0.000	0.000	0.000	0.000
322	A	376	SER	0	-0.030	-0.046	36.414	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	377	ILE	0	-0.014	-0.001	38.807	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	378	ARG	1	0.772	0.898	41.369	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	379	TRP	0	-0.015	-0.022	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	380	GLY	0	-0.038	-0.006	43.991	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	381	PHE	0	-0.017	-0.023	39.038	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	382	HIS	0	0.018	0.000	36.864	0.000	0.000	0.000	0.000	0.000	0.000
329	A	383	LYS	1	0.979	0.993	40.595	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	384	ASN	0	-0.004	-0.004	42.677	0.001	0.001	0.000	0.000	0.000	0.000
331	A	385	ALA	0	-0.024	-0.006	37.157	0.000	0.000	0.000	0.000	0.000	0.000
332	A	386	ILE	0	-0.007	-0.013	34.970	0.001	0.001	0.000	0.000	0.000	0.000
333	A	387	PRO	0	-0.005	0.016	38.756	0.000	0.000	0.000	0.000	0.000	0.000
334	A	388	ASP	-1	-0.826	-0.897	40.033	0.016	0.016	0.000	0.000	0.000	0.000
335	A	389	LEU	0	0.064	0.007	38.403	0.000	0.000	0.000	0.000	0.000	0.000
336	A	390	ASP	-1	-0.832	-0.881	36.878	0.023	0.023	0.000	0.000	0.000	0.000
337	A	391	THR	0	-0.017	-0.034	35.713	0.001	0.001	0.000	0.000	0.000	0.000
338	A	392	ALA	0	-0.018	-0.012	34.298	0.000	0.000	0.000	0.000	0.000	0.000
339	A	393	GLN	0	-0.012	-0.020	30.266	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	394	LYS	1	0.828	0.896	30.930	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	395	ILE	0	-0.053	-0.023	29.835	0.001	0.001	0.000	0.000	0.000	0.000
342	A	396	ILE	0	0.026	0.012	27.929	0.000	0.000	0.000	0.000	0.000	0.000
343	A	397	ASP	-1	-0.849	-0.902	26.446	0.042	0.042	0.000	0.000	0.000	0.000
344	A	398	LYS	1	0.802	0.902	25.069	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	399	VAL	0	-0.013	0.000	23.724	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	400	ASN	0	-0.081	-0.050	22.535	0.004	0.004	0.000	0.000	0.000	0.000
347	A	401	ARG	1	0.831	0.883	16.771	-0.065	-0.065	0.000	0.000	0.000	0.000
348	A	402	GLU	-1	-0.748	-0.840	18.350	0.078	0.078	0.000	0.000	0.000	0.000
349	A	403	ASP	-1	-0.796	-0.866	17.755	0.095	0.095	0.000	0.000	0.000	0.000
350	A	404	LEU	0	0.039	0.010	13.150	0.016	0.016	0.000	0.000	0.000	0.000
351	A	405	TRP	0	-0.016	-0.002	14.081	0.012	0.012	0.000	0.000	0.000	0.000
352	A	406	ARG	1	0.801	0.877	15.737	-0.071	-0.071	0.000	0.000	0.000	0.000
353	A	407	GLU	-1	-0.838	-0.892	11.747	0.306	0.306	0.000	0.000	0.000	0.000
354	A	408	ALA	0	-0.008	-0.010	10.969	0.025	0.025	0.000	0.000	0.000	0.000
355	A	409	ALA	0	0.044	0.010	11.995	0.003	0.003	0.000	0.000	0.000	0.000
356	A	410	THR	0	-0.052	-0.039	14.313	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	411	GLU	-1	-0.858	-0.899	8.170	0.413	0.413	0.000	0.000	0.000	0.000
358	A	412	ALA	0	-0.043	-0.018	11.042	0.000	0.000	0.000	0.000	0.000	0.000
359	A	413	GLY	0	-0.010	0.018	12.083	-0.010	-0.010	0.000	0.000	0.000	0.000
360	A	414	PHE	0	-0.015	-0.024	14.636	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	415	THR	0	0.053	0.003	17.744	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	416	ALA	0	-0.064	-0.026	19.411	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	417	ASP	-1	-0.786	-0.866	20.892	0.053	0.053	0.000	0.000	0.000	0.000
364	A	418	ILE	0	-0.060	-0.014	17.727	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	419	PRO	0	0.012	0.024	21.949	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	420	SER	0	0.017	0.002	24.518	0.004	0.004	0.000	0.000	0.000	0.000
367	A	421	SER	0	0.007	0.004	27.014	0.001	0.001	0.000	0.000	0.000	0.000
368	A	422	THR	0	0.033	0.025	24.949	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	423	SER	0	-0.005	-0.024	27.114	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	424	ARG	1	0.793	0.873	29.914	-0.030	-0.030	0.000	0.000	0.000	0.000
371	A	425	GLY	0	-0.011	0.000	31.524	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	426	VAL	0	-0.030	-0.030	35.024	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	427	GLU	-1	-0.769	-0.822	33.583	0.029	0.029	0.000	0.000	0.000	0.000
374	A	428	THR	0	0.012	-0.010	37.953	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	429	PHE	0	-0.020	0.004	38.350	0.000	0.000	0.000	0.000	0.000	0.000
376	A	430	PHE	0	-0.012	-0.031	42.227	0.000	0.000	0.000	0.000	0.000	0.000
377	A	431	ASP	-1	-0.848	-0.917	44.707	0.015	0.015	0.000	0.000	0.000	0.000
378	A	432	GLY	0	-0.027	-0.007	46.155	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	433	ILE	0	-0.040	0.000	43.871	0.000	0.000	0.000	0.000	0.000	0.000
380	A	434	THR	0	0.013	-0.001	42.323	0.001	0.001	0.000	0.000	0.000	0.000
381	A	435	PHE	0	-0.028	-0.029	34.946	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	436	ASP	-1	-0.821	-0.910	38.643	0.028	0.028	0.000	0.000	0.000	0.000
383	A	437	PRO	0	-0.043	-0.028	34.321	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	438	ALA	0	-0.024	-0.006	36.488	0.000	0.000	0.000	0.000	0.000	0.000
385	A	439	ASN	0	-0.038	-0.029	38.274	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	440	PRO	0	0.074	0.032	37.780	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	441	SER	0	0.008	0.003	40.567	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	442	ALA	0	0.005	0.005	43.970	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	443	TYR	0	0.016	0.004	40.915	0.000	0.000	0.000	0.000	0.000	0.000
390	A	444	LEU	0	0.032	0.025	42.209	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	445	GLN	0	-0.068	-0.044	45.134	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	446	SER	0	-0.053	-0.021	46.294	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	447	LEU	0	0.003	0.016	43.891	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	448	ALA	0	0.011	0.003	48.441	0.000	0.000	0.000	0.000	0.000	0.000
395	A	449	ILE	0	-0.018	0.006	49.737	0.000	0.000	0.000	0.000	0.000	0.000
396	A	450	LYS	1	0.839	0.913	47.258	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	451	LYS	1	0.763	0.869	47.202	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	452	VAL	0	0.004	0.018	45.286	0.000	0.000	0.000	0.000	0.000	0.000

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