FMO DATABASE

FMODB ID: R9NV8

Calculation Name: 4DYS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DYS

Chain ID: A

ChEMBL ID:

UniProt ID: G8XKZ6

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	452
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8233287.870584
FMO2-HF: Nuclear repulsion	8051245.823979
FMO2-HF: Total energy	-182042.046605
FMO2-MP2: Total energy	-182560.169034

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:GLY)

Summations of interaction energy for fragment #1(A:31:GLY)

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.
-3.65	-0.583	1.389	-1.673	-2.782	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / 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	33	ALA	0	0.128	0.058	3.783	0.441	1.430	0.003	-0.427	-0.565	0.000
4	A	34	SER	0	-0.070	-0.018	2.729	-2.400	-1.397	1.108	-0.795	-1.316	0.007
5	A	35	VAL	0	0.009	-0.018	2.477	-1.291	-0.322	0.279	-0.442	-0.805	-0.002
6	A	36	GLY	0	0.035	0.020	5.050	0.208	0.314	-0.001	-0.009	-0.096	0.000
7	A	37	ARG	1	1.023	1.004	6.527	-0.903	-0.903	0.000	0.000	0.000	0.000
8	A	38	MET	0	-0.085	-0.020	7.857	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	39	ILE	0	-0.028	-0.020	9.195	0.001	0.001	0.000	0.000	0.000	0.000
10	A	40	GLY	0	0.052	0.023	11.240	0.037	0.037	0.000	0.000	0.000	0.000
11	A	41	GLY	0	0.003	0.013	12.664	0.027	0.027	0.000	0.000	0.000	0.000
12	A	42	ILE	0	-0.040	-0.025	12.622	0.004	0.004	0.000	0.000	0.000	0.000
13	A	43	GLY	0	0.013	0.004	15.622	0.006	0.006	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.909	0.954	14.010	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	45	PHE	0	0.005	0.008	18.526	0.009	0.009	0.000	0.000	0.000	0.000
16	A	46	TYR	0	-0.062	-0.081	19.948	0.003	0.003	0.000	0.000	0.000	0.000
17	A	47	ILE	0	0.028	0.009	21.207	0.004	0.004	0.000	0.000	0.000	0.000
18	A	48	GLN	0	0.008	0.015	23.194	0.001	0.001	0.000	0.000	0.000	0.000
19	A	49	MET	0	0.009	-0.004	24.029	0.006	0.006	0.000	0.000	0.000	0.000
20	A	50	CYS	0	-0.052	-0.017	25.694	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	51	THR	0	0.075	0.047	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	52	GLU	-1	-0.882	-0.925	28.255	0.018	0.018	0.000	0.000	0.000	0.000
23	A	53	LEU	0	-0.089	-0.045	29.061	0.002	0.002	0.000	0.000	0.000	0.000
24	A	54	LYS	1	0.857	0.931	32.247	0.001	0.001	0.000	0.000	0.000	0.000
25	A	55	LEU	0	-0.061	-0.025	29.168	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	56	SER	0	0.051	0.031	31.774	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	57	ASP	-1	-0.872	-0.936	30.068	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	58	TYR	0	-0.037	-0.029	30.000	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	59	ASP	-1	-0.795	-0.922	31.179	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	60	GLY	0	0.022	0.023	28.053	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	61	ARG	1	0.947	1.019	26.382	0.073	0.073	0.000	0.000	0.000	0.000
32	A	62	LEU	0	-0.020	0.017	27.702	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	63	ILE	0	-0.002	-0.029	24.523	0.001	0.001	0.000	0.000	0.000	0.000
34	A	64	GLN	0	-0.047	-0.058	26.514	0.001	0.001	0.000	0.000	0.000	0.000
35	A	65	ASN	0	0.062	0.041	28.649	0.009	0.009	0.000	0.000	0.000	0.000
36	A	66	SER	0	0.025	0.021	22.284	0.003	0.003	0.000	0.000	0.000	0.000
37	A	67	ILE	0	-0.046	-0.015	23.821	0.004	0.004	0.000	0.000	0.000	0.000
38	A	68	THR	0	-0.043	-0.039	25.232	0.005	0.005	0.000	0.000	0.000	0.000
39	A	69	ILE	0	0.077	0.036	22.973	0.008	0.008	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.761	-0.868	19.938	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.870	0.920	22.142	0.042	0.042	0.000	0.000	0.000	0.000
42	A	72	MET	0	-0.030	0.006	24.699	0.008	0.008	0.000	0.000	0.000	0.000
43	A	73	VAL	0	0.043	0.030	19.727	0.011	0.011	0.000	0.000	0.000	0.000
44	A	74	LEU	0	-0.021	-0.003	18.859	0.015	0.015	0.000	0.000	0.000	0.000
45	A	75	SER	0	-0.090	-0.053	22.176	0.012	0.012	0.000	0.000	0.000	0.000
46	A	76	ALA	0	-0.012	-0.009	24.312	0.005	0.005	0.000	0.000	0.000	0.000
47	A	77	PHE	0	0.060	0.034	20.958	0.010	0.010	0.000	0.000	0.000	0.000
48	A	78	ASP	-1	-0.928	-0.934	22.179	0.045	0.045	0.000	0.000	0.000	0.000
49	A	79	GLU	-1	-0.867	-0.940	24.123	0.069	0.069	0.000	0.000	0.000	0.000
50	A	80	ARG	1	0.724	0.871	23.223	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	81	ARG	1	0.913	0.955	25.131	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	95	PRO	0	0.065	0.015	36.117	0.000	0.000	0.000	0.000	0.000	0.000
53	A	96	LYS	1	0.793	0.905	32.995	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	97	LYS	1	0.981	0.987	32.697	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	98	THR	0	-0.045	-0.048	27.965	0.000	0.000	0.000	0.000	0.000	0.000
56	A	99	GLY	0	0.026	0.012	31.091	0.001	0.001	0.000	0.000	0.000	0.000
57	A	100	GLY	0	-0.026	0.000	30.868	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	101	PRO	0	-0.030	-0.009	32.235	0.002	0.002	0.000	0.000	0.000	0.000
59	A	102	ILE	0	0.025	0.033	29.616	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	103	TYR	0	-0.022	-0.032	32.135	0.003	0.003	0.000	0.000	0.000	0.000
61	A	104	ARG	1	0.913	0.942	33.966	0.020	0.020	0.000	0.000	0.000	0.000
62	A	105	ARG	1	0.897	0.963	36.596	0.048	0.048	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.018	-0.003	38.755	0.000	0.000	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.876	-0.930	41.909	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	108	GLY	0	0.026	0.019	42.675	0.000	0.000	0.000	0.000	0.000	0.000
66	A	109	LYS	1	0.817	0.894	42.101	0.023	0.023	0.000	0.000	0.000	0.000
67	A	110	TRP	0	-0.016	-0.029	33.764	0.000	0.000	0.000	0.000	0.000	0.000
68	A	111	MET	0	0.025	0.015	39.516	0.001	0.001	0.000	0.000	0.000	0.000
69	A	112	ARG	1	0.852	0.939	36.948	0.027	0.027	0.000	0.000	0.000	0.000
70	A	113	GLU	-1	-0.773	-0.887	37.115	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.058	-0.045	35.955	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	115	ILE	0	0.015	0.035	31.142	0.004	0.004	0.000	0.000	0.000	0.000
73	A	116	LEU	0	-0.002	-0.031	34.163	0.001	0.001	0.000	0.000	0.000	0.000
74	A	117	TYR	0	0.012	-0.003	29.963	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	118	ASP	-1	-0.790	-0.883	31.933	0.037	0.037	0.000	0.000	0.000	0.000
76	A	119	LYS	1	0.959	0.969	28.607	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.899	-0.958	27.455	0.063	0.063	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.804	-0.899	27.717	0.047	0.047	0.000	0.000	0.000	0.000
79	A	122	ILE	0	-0.020	-0.006	23.972	0.002	0.002	0.000	0.000	0.000	0.000
80	A	123	ARG	1	0.878	0.931	23.153	-0.067	-0.067	0.000	0.000	0.000	0.000
81	A	124	ARG	1	0.879	0.947	22.724	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	125	VAL	0	0.073	0.043	23.232	0.010	0.010	0.000	0.000	0.000	0.000
83	A	126	TRP	0	-0.068	-0.046	14.917	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	127	ARG	1	0.938	0.978	18.838	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	128	GLN	0	0.000	0.014	19.194	0.011	0.011	0.000	0.000	0.000	0.000
86	A	129	ALA	0	-0.015	0.010	18.452	0.003	0.003	0.000	0.000	0.000	0.000
87	A	130	ASN	0	-0.088	-0.073	14.044	0.003	0.003	0.000	0.000	0.000	0.000
88	A	131	ASN	0	0.019	0.006	14.101	0.015	0.015	0.000	0.000	0.000	0.000
89	A	132	GLY	0	0.035	0.024	17.403	0.026	0.026	0.000	0.000	0.000	0.000
90	A	133	GLU	-1	-0.970	-0.972	12.867	0.630	0.630	0.000	0.000	0.000	0.000
91	A	134	ASP	-1	-0.885	-0.955	16.740	0.176	0.176	0.000	0.000	0.000	0.000
92	A	135	ALA	0	0.030	0.020	12.726	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	136	THR	0	0.070	0.013	13.627	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	137	ALA	0	-0.011	0.001	8.803	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	138	GLY	0	0.099	0.038	10.918	-0.112	-0.112	0.000	0.000	0.000	0.000
96	A	139	LEU	0	0.031	0.023	12.579	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	140	THR	0	-0.082	-0.054	12.229	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	141	HIS	0	0.014	0.028	10.770	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	142	ILE	0	0.065	0.038	12.954	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	143	MET	0	-0.035	-0.009	16.550	0.000	0.000	0.000	0.000	0.000	0.000
101	A	144	ILE	0	-0.037	-0.020	12.626	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	145	TRP	0	0.040	0.029	16.455	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	146	HIS	0	-0.021	-0.039	17.964	0.013	0.013	0.000	0.000	0.000	0.000
104	A	147	SER	0	-0.053	-0.026	19.254	0.013	0.013	0.000	0.000	0.000	0.000
105	A	148	ASN	0	0.009	-0.005	16.415	0.021	0.021	0.000	0.000	0.000	0.000
106	A	149	LEU	0	0.024	0.025	20.744	0.005	0.005	0.000	0.000	0.000	0.000
107	A	150	ASN	0	-0.040	-0.012	23.505	0.015	0.015	0.000	0.000	0.000	0.000
108	A	151	ASP	-1	-0.805	-0.883	22.311	-0.106	-0.106	0.000	0.000	0.000	0.000
109	A	152	ALA	0	0.027	0.016	24.743	0.002	0.002	0.000	0.000	0.000	0.000
110	A	153	THR	0	-0.069	-0.059	26.535	0.005	0.005	0.000	0.000	0.000	0.000
111	A	154	TYR	0	-0.060	-0.045	28.952	0.007	0.007	0.000	0.000	0.000	0.000
112	A	155	GLN	0	0.105	0.065	29.618	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	156	ARG	1	0.916	0.958	28.744	0.050	0.050	0.000	0.000	0.000	0.000
114	A	157	THR	0	0.075	0.035	32.369	0.002	0.002	0.000	0.000	0.000	0.000
115	A	158	ARG	1	1.008	1.000	35.532	0.028	0.028	0.000	0.000	0.000	0.000
116	A	159	ALA	0	-0.084	-0.054	32.755	0.003	0.003	0.000	0.000	0.000	0.000
117	A	160	LEU	0	0.083	0.046	31.549	0.003	0.003	0.000	0.000	0.000	0.000
118	A	161	VAL	0	0.056	0.035	34.955	0.002	0.002	0.000	0.000	0.000	0.000
119	A	162	ARG	1	0.888	0.952	35.906	0.024	0.024	0.000	0.000	0.000	0.000
120	A	163	THR	0	-0.051	-0.032	33.455	0.003	0.003	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.025	0.022	36.645	0.002	0.002	0.000	0.000	0.000	0.000
122	A	165	MET	0	-0.029	-0.011	30.956	0.000	0.000	0.000	0.000	0.000	0.000
123	A	166	ASP	-1	-0.735	-0.844	36.188	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	167	PRO	0	0.005	-0.009	35.106	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	168	ARG	1	0.857	0.889	34.937	0.039	0.039	0.000	0.000	0.000	0.000
126	A	169	MET	0	-0.017	0.005	31.544	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	170	CYS	0	-0.029	-0.037	30.188	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	171	SER	0	0.013	0.018	27.767	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	172	LEU	0	0.011	0.016	26.006	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	173	MET	0	-0.119	-0.043	25.709	0.004	0.004	0.000	0.000	0.000	0.000
131	A	174	GLN	0	0.051	0.036	18.183	0.006	0.006	0.000	0.000	0.000	0.000
132	A	175	GLY	0	0.040	-0.004	20.646	0.005	0.005	0.000	0.000	0.000	0.000
133	A	176	SER	0	-0.057	-0.032	21.551	0.016	0.016	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.061	-0.036	24.230	0.009	0.009	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.010	0.019	18.045	0.008	0.008	0.000	0.000	0.000	0.000
136	A	179	PRO	0	0.030	0.020	20.473	0.007	0.007	0.000	0.000	0.000	0.000
137	A	180	ARG	1	0.903	0.933	22.464	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	181	ARG	1	0.986	0.980	21.403	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	182	SER	0	-0.003	0.012	18.624	0.010	0.010	0.000	0.000	0.000	0.000
140	A	183	GLY	0	0.104	0.068	14.955	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	184	ALA	0	0.043	0.015	13.373	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	185	ALA	0	-0.008	-0.019	10.278	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.059	0.026	12.238	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	187	ALA	0	0.010	-0.004	15.566	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	188	ALA	0	-0.054	-0.024	13.131	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	189	VAL	0	0.006	0.002	13.934	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.864	0.954	16.288	0.043	0.043	0.000	0.000	0.000	0.000
148	A	191	GLY	0	0.033	0.015	19.737	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	192	VAL	0	0.028	0.003	22.365	0.011	0.011	0.000	0.000	0.000	0.000
150	A	193	GLY	0	0.087	0.038	24.876	0.010	0.010	0.000	0.000	0.000	0.000
151	A	194	THR	0	-0.044	-0.027	23.406	0.010	0.010	0.000	0.000	0.000	0.000
152	A	195	ILE	0	0.020	0.008	21.026	0.009	0.009	0.000	0.000	0.000	0.000
153	A	196	ALA	0	0.043	0.042	25.475	0.008	0.008	0.000	0.000	0.000	0.000
154	A	197	MET	0	0.008	-0.012	28.922	0.005	0.005	0.000	0.000	0.000	0.000
155	A	198	GLU	-1	-0.965	-0.987	24.523	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	199	LEU	0	0.002	-0.010	27.607	0.007	0.007	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.046	0.027	30.172	0.004	0.004	0.000	0.000	0.000	0.000
158	A	201	ARG	1	0.913	0.952	30.186	0.024	0.024	0.000	0.000	0.000	0.000
159	A	202	MET	0	-0.092	-0.047	28.134	0.005	0.005	0.000	0.000	0.000	0.000
160	A	203	ILE	0	0.031	0.042	33.238	0.003	0.003	0.000	0.000	0.000	0.000
161	A	204	LYS	1	0.919	0.962	36.054	0.016	0.016	0.000	0.000	0.000	0.000
162	A	205	ARG	1	0.895	0.944	30.861	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	206	GLY	0	-0.013	0.000	37.591	0.001	0.001	0.000	0.000	0.000	0.000
164	A	207	ILE	0	-0.006	0.010	39.149	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	ASN	0	-0.030	-0.007	41.196	0.000	0.000	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.898	-0.941	40.369	0.016	0.016	0.000	0.000	0.000	0.000
167	A	210	ARG	1	1.030	1.006	41.882	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	211	ASN	0	-0.014	-0.032	41.949	0.001	0.001	0.000	0.000	0.000	0.000
169	A	212	PHE	0	-0.011	0.026	33.692	0.003	0.003	0.000	0.000	0.000	0.000
170	A	213	TRP	0	0.024	-0.001	32.917	0.004	0.004	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.927	0.958	37.882	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	215	GLY	0	0.071	0.045	39.295	0.000	0.000	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.772	-0.889	33.432	0.056	0.056	0.000	0.000	0.000	0.000
174	A	217	ASN	0	0.034	-0.006	34.368	0.007	0.007	0.000	0.000	0.000	0.000
175	A	218	GLY	0	0.029	0.041	34.089	0.000	0.000	0.000	0.000	0.000	0.000
176	A	219	ARG	1	0.945	0.958	29.971	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	220	ARG	1	0.864	0.946	29.426	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	221	THR	0	-0.032	-0.039	29.466	0.002	0.002	0.000	0.000	0.000	0.000
179	A	222	ARG	1	0.838	0.922	30.358	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	223	VAL	0	0.043	0.041	25.910	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.087	-0.058	25.815	0.000	0.000	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.004	-0.023	26.337	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.787	-0.910	27.587	0.024	0.024	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.885	0.961	20.791	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	228	MET	0	-0.059	-0.028	22.899	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	229	CYS	0	0.033	0.029	24.352	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	230	ASN	0	0.031	0.013	22.699	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	231	ILE	0	-0.063	-0.022	18.220	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	232	LEU	0	-0.002	-0.016	21.299	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	233	LYS	1	0.876	0.927	23.999	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	234	GLY	0	-0.050	-0.026	20.394	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	235	LYS	1	0.797	0.918	17.704	0.105	0.105	0.000	0.000	0.000	0.000
193	A	236	PHE	0	0.078	0.053	21.624	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	237	GLN	0	0.029	0.006	21.160	0.000	0.000	0.000	0.000	0.000	0.000
195	A	238	THR	0	0.056	0.038	24.951	0.004	0.004	0.000	0.000	0.000	0.000
196	A	239	ALA	0	0.021	-0.009	28.619	0.002	0.002	0.000	0.000	0.000	0.000
197	A	240	ALA	0	0.062	0.041	30.202	0.004	0.004	0.000	0.000	0.000	0.000
198	A	241	GLN	0	0.026	0.000	28.950	0.000	0.000	0.000	0.000	0.000	0.000
199	A	242	ARG	1	0.845	0.919	21.416	0.050	0.050	0.000	0.000	0.000	0.000
200	A	243	ALA	0	0.042	0.033	28.846	0.004	0.004	0.000	0.000	0.000	0.000
201	A	244	MET	0	0.001	0.016	32.123	0.003	0.003	0.000	0.000	0.000	0.000
202	A	245	MET	0	-0.045	-0.023	27.475	0.001	0.001	0.000	0.000	0.000	0.000
203	A	246	ASP	-1	-0.783	-0.880	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	247	GLN	0	0.061	0.044	31.478	0.006	0.006	0.000	0.000	0.000	0.000
205	A	248	VAL	0	0.020	0.011	32.047	0.002	0.002	0.000	0.000	0.000	0.000
206	A	249	ARG	1	0.777	0.894	27.618	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	250	GLU	-1	-0.869	-0.939	31.490	0.012	0.012	0.000	0.000	0.000	0.000
208	A	251	SER	0	-0.027	0.007	34.130	0.003	0.003	0.000	0.000	0.000	0.000
209	A	252	ARG	1	0.924	0.942	36.332	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	253	ASN	0	-0.049	-0.025	38.732	0.001	0.001	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.040	0.048	35.294	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	255	GLY	0	0.062	0.004	38.237	0.001	0.001	0.000	0.000	0.000	0.000
213	A	256	ASN	0	0.005	-0.025	39.224	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	257	ALA	0	0.035	0.034	40.554	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	258	GLU	-1	-0.712	-0.837	35.810	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	259	ILE	0	-0.069	-0.032	35.835	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	260	GLU	-1	-0.914	-0.953	36.472	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.802	-0.918	35.578	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	262	LEU	0	-0.036	-0.025	30.588	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	263	ILE	0	-0.031	-0.013	32.863	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	264	PHE	0	0.008	0.012	34.946	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	265	LEU	0	0.027	0.000	30.715	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	266	ALA	0	-0.059	-0.019	30.267	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	267	ARG	1	0.953	0.971	31.138	0.032	0.032	0.000	0.000	0.000	0.000
225	A	268	SER	0	0.057	0.015	31.552	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	269	ALA	0	-0.029	-0.010	27.364	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.071	-0.046	28.498	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	271	ILE	0	-0.028	-0.003	31.072	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	272	LEU	0	-0.002	0.009	29.707	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	273	ARG	1	0.939	0.978	25.200	0.098	0.098	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.005	0.003	23.886	0.001	0.001	0.000	0.000	0.000	0.000
232	A	275	SER	0	-0.081	-0.055	18.343	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	276	VAL	0	-0.067	-0.038	18.234	0.016	0.016	0.000	0.000	0.000	0.000
234	A	277	ALA	0	-0.058	-0.023	12.941	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	278	HIS	0	0.041	0.029	14.427	0.039	0.039	0.000	0.000	0.000	0.000
236	A	279	LYS	1	0.935	0.961	9.258	0.387	0.387	0.000	0.000	0.000	0.000
237	A	280	SER	0	0.028	0.015	12.769	0.062	0.062	0.000	0.000	0.000	0.000
238	A	281	CYS	0	-0.084	-0.016	13.350	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	282	LEU	0	0.011	-0.002	14.691	0.037	0.037	0.000	0.000	0.000	0.000
240	A	283	PRO	0	0.002	0.003	17.061	0.009	0.009	0.000	0.000	0.000	0.000
241	A	284	ALA	0	0.034	-0.010	18.183	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	285	CYS	0	0.021	0.017	19.254	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	286	VAL	0	-0.053	-0.016	18.007	0.001	0.001	0.000	0.000	0.000	0.000
244	A	287	TYR	0	0.016	-0.036	13.616	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	288	GLY	0	0.005	0.004	17.413	0.006	0.006	0.000	0.000	0.000	0.000
246	A	289	LEU	0	0.052	0.027	20.409	0.006	0.006	0.000	0.000	0.000	0.000
247	A	290	ALA	0	-0.001	0.009	17.882	0.002	0.002	0.000	0.000	0.000	0.000
248	A	291	VAL	0	-0.026	-0.022	16.718	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	292	ALA	0	-0.021	-0.017	19.299	0.014	0.014	0.000	0.000	0.000	0.000
250	A	293	SER	0	-0.045	-0.019	22.325	0.010	0.010	0.000	0.000	0.000	0.000
251	A	294	GLY	0	0.003	0.023	21.330	0.004	0.004	0.000	0.000	0.000	0.000
252	A	295	HIS	0	-0.078	-0.037	13.740	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	296	ASP	-1	-0.847	-0.936	14.345	-0.142	-0.142	0.000	0.000	0.000	0.000
254	A	297	PHE	0	-0.022	-0.042	11.205	-0.066	-0.066	0.000	0.000	0.000	0.000
255	A	298	GLU	-1	-0.938	-0.978	9.513	-0.216	-0.216	0.000	0.000	0.000	0.000
256	A	299	ARG	1	0.841	0.934	9.783	0.183	0.183	0.000	0.000	0.000	0.000
257	A	300	GLU	-1	-0.823	-0.881	11.011	-0.388	-0.388	0.000	0.000	0.000	0.000
258	A	301	GLY	0	-0.024	-0.003	7.547	-0.213	-0.213	0.000	0.000	0.000	0.000
259	A	302	TYR	0	0.030	-0.016	6.431	0.339	0.339	0.000	0.000	0.000	0.000
260	A	303	SER	0	-0.004	0.003	5.839	-0.980	-0.980	0.000	0.000	0.000	0.000
261	A	304	LEU	0	0.018	-0.012	7.331	0.367	0.367	0.000	0.000	0.000	0.000
262	A	305	VAL	0	-0.014	-0.022	8.701	0.185	0.185	0.000	0.000	0.000	0.000
263	A	306	GLY	0	0.034	0.027	10.607	0.088	0.088	0.000	0.000	0.000	0.000
264	A	307	ILE	0	0.115	0.061	11.686	0.037	0.037	0.000	0.000	0.000	0.000
265	A	308	ASP	-1	-0.799	-0.887	9.887	-1.003	-1.003	0.000	0.000	0.000	0.000
266	A	309	PRO	0	-0.027	-0.012	11.799	0.085	0.085	0.000	0.000	0.000	0.000
267	A	310	PHE	0	-0.001	-0.008	14.591	0.060	0.060	0.000	0.000	0.000	0.000
268	A	311	LYS	1	0.946	0.984	15.604	0.444	0.444	0.000	0.000	0.000	0.000
269	A	312	LEU	0	-0.006	-0.005	14.676	0.038	0.038	0.000	0.000	0.000	0.000
270	A	313	LEU	0	-0.039	-0.034	18.070	0.037	0.037	0.000	0.000	0.000	0.000
271	A	314	GLN	0	0.015	0.017	20.478	0.022	0.022	0.000	0.000	0.000	0.000
272	A	315	ASN	0	0.017	0.002	21.646	0.032	0.032	0.000	0.000	0.000	0.000
273	A	316	SER	0	-0.086	-0.019	22.016	0.016	0.016	0.000	0.000	0.000	0.000
274	A	317	GLN	0	0.041	0.006	23.500	0.019	0.019	0.000	0.000	0.000	0.000
275	A	318	VAL	0	-0.019	-0.004	23.510	0.009	0.009	0.000	0.000	0.000	0.000
276	A	319	VAL	0	0.047	0.030	26.488	0.002	0.002	0.000	0.000	0.000	0.000
277	A	320	SER	0	-0.037	-0.020	29.194	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	321	LEU	0	0.004	-0.003	31.258	0.002	0.002	0.000	0.000	0.000	0.000
279	A	322	MET	0	-0.092	-0.037	33.023	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	323	ARG	1	0.813	0.894	34.398	0.056	0.056	0.000	0.000	0.000	0.000
281	A	324	PRO	0	0.084	0.048	39.425	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	325	ASN	0	-0.019	-0.027	42.424	0.001	0.001	0.000	0.000	0.000	0.000
283	A	326	GLU	-1	-0.810	-0.908	36.378	-0.063	-0.063	0.000	0.000	0.000	0.000
284	A	327	ASN	0	0.074	0.042	37.439	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	328	PRO	0	0.105	0.040	34.834	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	329	ALA	0	-0.004	-0.006	33.078	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	330	HIS	0	0.033	0.008	32.291	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	331	LYS	1	0.916	0.972	31.140	0.067	0.067	0.000	0.000	0.000	0.000
289	A	332	SER	0	-0.028	-0.008	28.592	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	333	GLN	0	-0.011	-0.004	27.359	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	334	LEU	0	-0.011	0.005	27.069	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	335	VAL	0	0.033	0.007	23.836	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	336	TRP	0	0.005	0.010	23.059	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	337	MET	0	-0.019	-0.006	22.181	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.034	-0.007	21.930	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	339	CYS	0	-0.032	-0.005	18.913	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	340	HIS	1	0.794	0.905	17.217	0.258	0.258	0.000	0.000	0.000	0.000
298	A	341	SER	0	-0.018	-0.001	17.708	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	342	ALA	0	0.037	0.015	19.550	0.002	0.002	0.000	0.000	0.000	0.000
300	A	343	ALA	0	-0.019	-0.006	22.442	0.013	0.013	0.000	0.000	0.000	0.000
301	A	344	PHE	0	-0.043	-0.041	23.972	0.012	0.012	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.875	-0.895	22.888	-0.174	-0.174	0.000	0.000	0.000	0.000
303	A	346	ASP	-1	-0.793	-0.890	25.259	-0.098	-0.098	0.000	0.000	0.000	0.000
304	A	347	LEU	0	-0.024	-0.025	27.659	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	348	ARG	1	0.949	0.976	29.919	0.096	0.096	0.000	0.000	0.000	0.000
306	A	349	VAL	0	0.058	0.033	24.590	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	350	SER	0	-0.032	-0.020	25.465	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	351	SER	0	-0.029	-0.040	26.522	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	352	PHE	0	0.003	0.025	26.788	0.001	0.001	0.000	0.000	0.000	0.000
310	A	353	ILE	0	0.024	0.011	21.956	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	354	ARG	1	0.861	0.931	25.421	0.134	0.134	0.000	0.000	0.000	0.000
312	A	355	GLY	0	-0.003	-0.023	26.718	0.001	0.001	0.000	0.000	0.000	0.000
313	A	356	LYS	1	0.947	0.977	29.912	0.108	0.108	0.000	0.000	0.000	0.000
314	A	357	LYS	1	0.847	0.926	30.970	0.081	0.081	0.000	0.000	0.000	0.000
315	A	358	VAL	0	-0.020	-0.002	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	359	ILE	0	0.005	0.004	31.429	0.003	0.003	0.000	0.000	0.000	0.000
317	A	360	PRO	0	0.067	0.015	32.960	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	361	ARG	1	0.906	0.969	31.560	0.076	0.076	0.000	0.000	0.000	0.000
319	A	362	GLY	0	-0.032	-0.025	34.070	0.003	0.003	0.000	0.000	0.000	0.000
320	A	363	LYS	1	0.925	0.963	36.951	0.061	0.061	0.000	0.000	0.000	0.000
321	A	364	LEU	0	-0.067	-0.006	31.729	0.000	0.000	0.000	0.000	0.000	0.000
322	A	365	SER	0	0.029	0.004	36.368	0.005	0.005	0.000	0.000	0.000	0.000
323	A	366	THR	0	-0.009	-0.019	33.085	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	367	ARG	1	0.870	0.949	35.294	0.051	0.051	0.000	0.000	0.000	0.000
325	A	368	GLY	0	0.049	0.024	31.504	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	369	VAL	0	0.041	0.028	27.221	0.003	0.003	0.000	0.000	0.000	0.000
327	A	370	GLN	0	0.044	0.036	28.474	0.007	0.007	0.000	0.000	0.000	0.000
328	A	371	ILE	0	0.017	0.025	31.075	0.000	0.000	0.000	0.000	0.000	0.000
329	A	372	ALA	0	-0.001	0.013	34.692	0.002	0.002	0.000	0.000	0.000	0.000
330	A	373	SER	0	0.022	-0.012	36.770	0.000	0.000	0.000	0.000	0.000	0.000
331	A	374	ASN	0	0.005	0.003	38.870	0.000	0.000	0.000	0.000	0.000	0.000
332	A	375	GLU	-1	-0.841	-0.920	37.835	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	376	ASN	0	0.027	-0.007	41.363	0.000	0.000	0.000	0.000	0.000	0.000
334	A	377	VAL	0	0.024	-0.016	38.012	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	378	GLU	-1	-0.825	-0.887	40.804	-0.027	-0.027	0.000	0.000	0.000	0.000
336	A	379	ILE	0	-0.018	-0.006	43.666	0.000	0.000	0.000	0.000	0.000	0.000
337	A	380	MET	0	-0.098	-0.020	38.640	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	381	ASP	-1	-0.776	-0.868	39.810	-0.050	-0.050	0.000	0.000	0.000	0.000
339	A	382	SER	0	-0.099	-0.066	34.734	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	383	ASN	0	0.025	0.003	34.392	0.003	0.003	0.000	0.000	0.000	0.000
341	A	384	THR	0	0.036	0.013	29.755	0.000	0.000	0.000	0.000	0.000	0.000
342	A	385	LEU	0	-0.061	-0.022	27.290	0.001	0.001	0.000	0.000	0.000	0.000
343	A	386	GLU	-1	-0.801	-0.898	28.370	-0.139	-0.139	0.000	0.000	0.000	0.000
344	A	387	LEU	0	-0.021	-0.031	23.199	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	388	ARG	1	0.875	0.951	23.705	0.114	0.114	0.000	0.000	0.000	0.000
346	A	389	SER	0	-0.042	-0.029	22.790	0.003	0.003	0.000	0.000	0.000	0.000
347	A	390	ARG	1	0.917	1.000	24.942	0.132	0.132	0.000	0.000	0.000	0.000
348	A	391	TYR	0	0.019	0.013	23.582	0.003	0.003	0.000	0.000	0.000	0.000
349	A	392	TRP	0	-0.054	-0.031	14.365	-0.047	-0.047	0.000	0.000	0.000	0.000
350	A	393	ALA	0	0.066	0.029	18.886	0.014	0.014	0.000	0.000	0.000	0.000
351	A	394	ILE	0	0.003	0.003	13.161	-0.037	-0.037	0.000	0.000	0.000	0.000
352	A	395	ARG	1	0.786	0.895	13.047	0.562	0.562	0.000	0.000	0.000	0.000
353	A	396	THR	0	0.046	0.019	13.966	-0.055	-0.055	0.000	0.000	0.000	0.000
354	A	397	ARG	1	0.927	0.949	12.954	0.202	0.202	0.000	0.000	0.000	0.000
355	A	398	SER	0	0.004	-0.008	15.709	0.037	0.037	0.000	0.000	0.000	0.000
356	A	399	GLY	0	0.074	0.033	19.083	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	400	GLY	0	-0.014	-0.002	22.347	0.007	0.007	0.000	0.000	0.000	0.000
358	A	401	ASN	0	-0.059	-0.028	24.472	0.004	0.004	0.000	0.000	0.000	0.000
359	A	402	THR	0	-0.009	-0.001	26.818	0.003	0.003	0.000	0.000	0.000	0.000
360	A	403	ASN	0	0.026	0.006	29.365	0.003	0.003	0.000	0.000	0.000	0.000
361	A	404	GLN	0	0.041	0.020	31.608	0.002	0.002	0.000	0.000	0.000	0.000
362	A	405	GLN	0	0.019	0.019	30.639	0.002	0.002	0.000	0.000	0.000	0.000
363	A	406	LYS	1	0.892	0.930	26.975	0.033	0.033	0.000	0.000	0.000	0.000
364	A	407	ALA	0	0.010	0.012	32.117	0.004	0.004	0.000	0.000	0.000	0.000
365	A	408	SER	0	-0.011	-0.029	34.866	0.000	0.000	0.000	0.000	0.000	0.000
366	A	409	ALA	0	-0.017	-0.016	37.578	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	410	GLY	0	-0.002	-0.002	40.985	0.001	0.001	0.000	0.000	0.000	0.000
368	A	411	GLN	0	-0.045	-0.014	44.104	0.001	0.001	0.000	0.000	0.000	0.000
369	A	412	ILE	0	0.013	0.002	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	413	SER	0	0.043	0.016	46.774	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	414	VAL	0	-0.044	0.003	49.898	0.000	0.000	0.000	0.000	0.000	0.000
372	A	415	GLN	0	0.062	0.017	51.987	0.001	0.001	0.000	0.000	0.000	0.000
373	A	416	PRO	0	-0.061	-0.028	55.547	0.000	0.000	0.000	0.000	0.000	0.000
374	A	417	THR	0	0.025	0.019	57.134	0.001	0.001	0.000	0.000	0.000	0.000
375	A	418	PHE	0	0.034	0.014	55.906	0.001	0.001	0.000	0.000	0.000	0.000
376	A	419	SER	0	0.017	0.009	59.814	0.000	0.000	0.000	0.000	0.000	0.000
377	A	420	VAL	0	0.012	-0.004	57.959	0.000	0.000	0.000	0.000	0.000	0.000
378	A	421	GLN	0	0.014	0.010	58.327	0.001	0.001	0.000	0.000	0.000	0.000
379	A	422	ARG	1	0.900	0.957	53.915	0.024	0.024	0.000	0.000	0.000	0.000
380	A	423	ASN	0	0.019	0.016	49.578	0.001	0.001	0.000	0.000	0.000	0.000
381	A	424	LEU	0	0.011	-0.012	53.284	0.000	0.000	0.000	0.000	0.000	0.000
382	A	425	PRO	0	-0.036	-0.016	47.904	0.000	0.000	0.000	0.000	0.000	0.000
383	A	426	PHE	0	0.014	0.004	48.873	0.001	0.001	0.000	0.000	0.000	0.000
384	A	427	GLU	-1	-0.915	-0.950	42.856	-0.038	-0.038	0.000	0.000	0.000	0.000
385	A	428	ARG	1	0.974	0.983	46.255	0.034	0.034	0.000	0.000	0.000	0.000
386	A	429	ALA	0	-0.032	-0.027	43.202	0.002	0.002	0.000	0.000	0.000	0.000
387	A	430	THR	0	-0.016	-0.030	43.138	0.001	0.001	0.000	0.000	0.000	0.000
388	A	431	VAL	0	-0.021	-0.004	44.928	0.002	0.002	0.000	0.000	0.000	0.000
389	A	432	MET	0	-0.032	-0.021	48.514	0.002	0.002	0.000	0.000	0.000	0.000
390	A	433	ALA	0	0.019	0.015	44.988	0.001	0.001	0.000	0.000	0.000	0.000
391	A	434	ALA	0	-0.026	-0.002	46.892	0.001	0.001	0.000	0.000	0.000	0.000
392	A	435	PHE	0	-0.048	-0.020	49.525	0.001	0.001	0.000	0.000	0.000	0.000
393	A	436	SER	0	-0.036	-0.030	46.061	0.001	0.001	0.000	0.000	0.000	0.000
394	A	437	GLY	0	0.067	0.044	49.236	0.001	0.001	0.000	0.000	0.000	0.000
395	A	438	ASN	0	-0.022	-0.031	45.747	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	439	ASN	0	-0.032	-0.025	47.137	0.002	0.002	0.000	0.000	0.000	0.000
397	A	440	GLU	-1	-0.810	-0.877	42.733	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	441	GLY	0	-0.028	-0.019	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	442	ARG	1	0.850	0.896	39.820	0.006	0.006	0.000	0.000	0.000	0.000
400	A	443	THR	0	-0.017	-0.002	37.403	0.001	0.001	0.000	0.000	0.000	0.000
401	A	444	SER	0	0.029	0.019	39.836	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	445	ASP	-1	-0.830	-0.901	41.345	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	446	MET	0	-0.045	-0.036	36.199	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	447	ARG	1	0.851	0.921	37.219	0.017	0.017	0.000	0.000	0.000	0.000
405	A	448	THR	0	0.041	0.021	38.898	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	449	GLU	-1	-0.732	-0.839	36.538	-0.030	-0.030	0.000	0.000	0.000	0.000
407	A	450	VAL	0	-0.064	-0.044	33.828	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	451	ILE	0	-0.037	-0.026	36.302	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	452	ARG	1	0.910	0.966	37.197	0.031	0.031	0.000	0.000	0.000	0.000
410	A	453	MET	0	-0.075	-0.030	33.599	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	454	MET	0	-0.056	-0.030	34.572	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	455	GLU	-1	-0.760	-0.864	36.399	-0.036	-0.036	0.000	0.000	0.000	0.000
413	A	456	SER	0	-0.046	-0.013	36.952	0.000	0.000	0.000	0.000	0.000	0.000
414	A	457	ALA	0	-0.050	-0.021	33.912	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	458	LYS	1	0.940	0.977	35.813	0.050	0.050	0.000	0.000	0.000	0.000
416	A	459	PRO	0	-0.063	-0.038	34.760	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	460	GLU	-1	-0.906	-0.967	34.358	-0.065	-0.065	0.000	0.000	0.000	0.000
418	A	461	ASP	-1	-0.881	-0.918	32.758	-0.068	-0.068	0.000	0.000	0.000	0.000
419	A	462	LEU	0	-0.012	-0.011	29.969	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	463	SER	0	-0.006	-0.008	25.694	0.000	0.000	0.000	0.000	0.000	0.000
421	A	464	PHE	0	-0.076	-0.047	20.279	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	465	GLN	0	0.082	0.029	23.938	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	466	GLY	0	0.032	0.020	24.655	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	467	ARG	1	0.902	0.953	18.842	0.185	0.185	0.000	0.000	0.000	0.000
425	A	468	GLY	0	0.038	0.018	22.006	0.011	0.011	0.000	0.000	0.000	0.000
426	A	469	VAL	0	-0.075	-0.011	21.279	-0.024	-0.024	0.000	0.000	0.000	0.000
427	A	470	PHE	0	0.062	0.022	17.841	0.000	0.000	0.000	0.000	0.000	0.000
428	A	471	GLU	-1	-0.819	-0.919	21.671	-0.164	-0.164	0.000	0.000	0.000	0.000
429	A	472	LEU	0	-0.061	-0.044	20.140	-0.027	-0.027	0.000	0.000	0.000	0.000
430	A	473	SER	0	0.011	0.012	20.320	-0.021	-0.021	0.000	0.000	0.000	0.000
431	A	474	ASP	-1	-0.792	-0.889	20.118	-0.249	-0.249	0.000	0.000	0.000	0.000
432	A	475	GLU	-1	-0.920	-0.984	15.502	-0.362	-0.362	0.000	0.000	0.000	0.000
433	A	476	LYS	1	0.907	0.945	14.176	0.194	0.194	0.000	0.000	0.000	0.000
434	A	477	ALA	0	-0.061	-0.016	15.024	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	478	THR	0	-0.013	-0.008	16.969	0.007	0.007	0.000	0.000	0.000	0.000
436	A	479	ASN	0	-0.017	-0.012	19.549	0.027	0.027	0.000	0.000	0.000	0.000
437	A	480	PRO	0	-0.042	-0.016	21.022	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	481	ILE	0	-0.001	0.003	23.051	0.016	0.016	0.000	0.000	0.000	0.000
439	A	482	VAL	0	-0.010	-0.021	26.062	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	483	PRO	0	-0.070	-0.038	26.472	0.004	0.004	0.000	0.000	0.000	0.000
441	A	484	SER	0	0.047	0.032	29.327	0.004	0.004	0.000	0.000	0.000	0.000
442	A	485	PHE	0	-0.051	-0.034	32.734	0.004	0.004	0.000	0.000	0.000	0.000
443	A	486	ASP	-1	-0.844	-0.920	32.533	-0.106	-0.106	0.000	0.000	0.000	0.000
444	A	487	MET	0	-0.116	-0.059	34.076	0.004	0.004	0.000	0.000	0.000	0.000
445	A	488	SER	0	0.054	0.024	36.033	0.004	0.004	0.000	0.000	0.000	0.000
446	A	489	ASN	0	-0.030	-0.009	39.067	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	490	GLU	-1	-0.785	-0.887	34.812	-0.087	-0.087	0.000	0.000	0.000	0.000
448	A	491	GLY	0	-0.038	-0.010	36.219	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	492	SER	0	0.015	-0.020	31.821	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	493	TYR	0	-0.009	-0.005	31.080	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	494	PHE	0	0.042	0.032	29.396	0.004	0.004	0.000	0.000	0.000	0.000
452	A	495	PHE	0	0.009	0.003	28.264	0.009	0.009	0.000	0.000	0.000	0.000

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