FMO DATABASE

FMODB ID: QY7JY

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	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	452
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8234883.782794
FMO2-HF: Nuclear repulsion	8052840.059017
FMO2-HF: Total energy	-182043.723777
FMO2-MP2: Total energy	-182561.814695

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.
2.839	4.916	3.564	-2.625	-3.015	0.006

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 : 0.071 / q_NPA : 0.029

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	0.118	0.054	3.761	-0.612	0.977	0.000	-0.830	-0.759	0.003
4	A	34	SER	0	-0.072	-0.017	1.811	0.807	0.108	3.445	-1.328	-1.417	0.002
5	A	35	VAL	0	0.005	-0.019	2.895	0.842	1.917	0.120	-0.456	-0.739	0.001
6	A	36	GLY	0	0.039	0.024	4.881	1.020	1.132	-0.001	-0.011	-0.100	0.000
7	A	37	ARG	1	1.009	0.998	7.138	1.058	1.058	0.000	0.000	0.000	0.000
8	A	38	MET	0	-0.088	-0.020	7.425	0.332	0.332	0.000	0.000	0.000	0.000
9	A	39	ILE	0	-0.032	-0.021	9.024	0.259	0.259	0.000	0.000	0.000	0.000
10	A	40	GLY	0	0.057	0.023	10.928	0.194	0.194	0.000	0.000	0.000	0.000
11	A	41	GLY	0	0.009	0.019	12.164	0.133	0.133	0.000	0.000	0.000	0.000
12	A	42	ILE	0	-0.041	-0.028	12.827	0.108	0.108	0.000	0.000	0.000	0.000
13	A	43	GLY	0	0.016	0.008	15.357	0.073	0.073	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.886	0.927	13.226	0.635	0.635	0.000	0.000	0.000	0.000
15	A	45	PHE	0	0.005	0.005	18.087	0.050	0.050	0.000	0.000	0.000	0.000
16	A	46	TYR	0	-0.051	-0.048	19.644	0.040	0.040	0.000	0.000	0.000	0.000
17	A	47	ILE	0	0.032	0.012	20.746	0.030	0.030	0.000	0.000	0.000	0.000
18	A	48	GLN	0	0.002	0.007	22.755	0.029	0.029	0.000	0.000	0.000	0.000
19	A	49	MET	0	-0.018	-0.011	23.697	0.028	0.028	0.000	0.000	0.000	0.000
20	A	50	CYS	0	-0.050	-0.018	25.442	0.017	0.017	0.000	0.000	0.000	0.000
21	A	51	THR	0	0.082	0.047	27.686	0.012	0.012	0.000	0.000	0.000	0.000
22	A	52	GLU	-1	-0.841	-0.899	27.992	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	53	LEU	0	-0.084	-0.036	28.977	0.014	0.014	0.000	0.000	0.000	0.000
24	A	54	LYS	1	0.834	0.911	31.930	0.133	0.133	0.000	0.000	0.000	0.000
25	A	55	LEU	0	-0.060	-0.019	29.141	0.005	0.005	0.000	0.000	0.000	0.000
26	A	56	SER	0	0.046	0.026	31.550	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	57	ASP	-1	-0.844	-0.920	29.939	-0.213	-0.213	0.000	0.000	0.000	0.000
28	A	58	TYR	0	-0.020	-0.015	29.965	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	59	ASP	-1	-0.761	-0.903	31.255	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	60	GLY	0	0.015	0.019	27.984	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	61	ARG	1	0.905	0.961	26.411	0.184	0.184	0.000	0.000	0.000	0.000
32	A	62	LEU	0	-0.024	0.012	27.816	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	63	ILE	0	-0.001	-0.030	24.681	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	64	GLN	0	-0.032	-0.040	26.770	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	65	ASN	0	0.043	0.023	28.623	0.014	0.014	0.000	0.000	0.000	0.000
36	A	66	SER	0	0.007	-0.007	22.434	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	67	ILE	0	-0.031	-0.011	23.909	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	68	THR	0	-0.034	-0.027	25.351	0.002	0.002	0.000	0.000	0.000	0.000
39	A	69	ILE	0	0.083	0.038	22.820	0.006	0.006	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.735	-0.831	20.039	-0.316	-0.316	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.885	0.920	22.127	0.148	0.148	0.000	0.000	0.000	0.000
42	A	72	MET	0	-0.029	0.011	24.736	0.015	0.015	0.000	0.000	0.000	0.000
43	A	73	VAL	0	0.040	0.028	19.547	0.017	0.017	0.000	0.000	0.000	0.000
44	A	74	LEU	0	-0.024	-0.003	18.713	0.014	0.014	0.000	0.000	0.000	0.000
45	A	75	SER	0	-0.069	-0.045	22.085	0.026	0.026	0.000	0.000	0.000	0.000
46	A	76	ALA	0	0.003	-0.001	23.954	0.018	0.018	0.000	0.000	0.000	0.000
47	A	77	PHE	0	0.049	0.037	20.245	0.012	0.012	0.000	0.000	0.000	0.000
48	A	78	ASP	-1	-0.860	-0.887	22.463	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	79	GLU	-1	-0.810	-0.900	23.945	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	80	ARG	1	0.722	0.868	22.891	0.054	0.054	0.000	0.000	0.000	0.000
51	A	81	ARG	1	0.882	0.928	25.074	0.085	0.085	0.000	0.000	0.000	0.000
52	A	95	PRO	0	0.052	0.007	35.873	0.002	0.002	0.000	0.000	0.000	0.000
53	A	96	LYS	1	0.820	0.911	32.598	0.060	0.060	0.000	0.000	0.000	0.000
54	A	97	LYS	1	0.904	0.937	32.288	0.069	0.069	0.000	0.000	0.000	0.000
55	A	98	THR	0	-0.041	-0.035	27.712	0.004	0.004	0.000	0.000	0.000	0.000
56	A	99	GLY	0	0.030	0.010	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	100	GLY	0	-0.022	0.001	30.816	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	101	PRO	0	-0.036	-0.017	32.226	0.001	0.001	0.000	0.000	0.000	0.000
59	A	102	ILE	0	0.025	0.028	29.369	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	103	TYR	0	-0.018	-0.025	32.450	0.013	0.013	0.000	0.000	0.000	0.000
61	A	104	ARG	1	0.884	0.928	33.982	0.113	0.113	0.000	0.000	0.000	0.000
62	A	105	ARG	1	0.827	0.910	36.597	0.125	0.125	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.020	-0.001	38.804	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.875	-0.932	41.894	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	108	GLY	0	0.041	0.029	42.771	0.003	0.003	0.000	0.000	0.000	0.000
66	A	109	LYS	1	0.821	0.900	42.284	0.074	0.074	0.000	0.000	0.000	0.000
67	A	110	TRP	0	-0.021	-0.029	33.939	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	111	MET	0	0.039	0.025	39.597	0.006	0.006	0.000	0.000	0.000	0.000
69	A	112	ARG	1	0.832	0.914	36.943	0.090	0.090	0.000	0.000	0.000	0.000
70	A	113	GLU	-1	-0.753	-0.868	37.120	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.068	-0.043	35.607	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	115	ILE	0	0.020	0.034	31.038	0.006	0.006	0.000	0.000	0.000	0.000
73	A	116	LEU	0	0.000	-0.024	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	117	TYR	0	0.005	-0.024	29.675	0.003	0.003	0.000	0.000	0.000	0.000
75	A	118	ASP	-1	-0.789	-0.872	31.588	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	119	LYS	1	0.945	0.961	27.929	0.075	0.075	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.857	-0.910	26.971	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.759	-0.852	27.094	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	122	ILE	0	-0.005	-0.002	23.644	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	123	ARG	1	0.796	0.870	22.596	0.057	0.057	0.000	0.000	0.000	0.000
81	A	124	ARG	1	0.789	0.864	22.060	0.077	0.077	0.000	0.000	0.000	0.000
82	A	125	VAL	0	0.060	0.033	22.550	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	126	TRP	0	-0.061	-0.042	14.464	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	127	ARG	1	0.857	0.893	18.066	0.052	0.052	0.000	0.000	0.000	0.000
85	A	128	GLN	0	0.004	0.021	18.343	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	129	ALA	0	-0.014	0.007	17.901	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	130	ASN	0	-0.083	-0.062	13.470	-0.152	-0.152	0.000	0.000	0.000	0.000
88	A	131	ASN	0	0.016	0.002	13.404	0.027	0.027	0.000	0.000	0.000	0.000
89	A	132	GLY	0	0.042	0.028	16.429	0.036	0.036	0.000	0.000	0.000	0.000
90	A	133	GLU	-1	-0.966	-0.969	11.629	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	134	ASP	-1	-0.805	-0.884	15.806	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	135	ALA	0	0.037	0.027	12.074	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	136	THR	0	0.070	0.014	12.986	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	137	ALA	0	-0.008	0.006	8.616	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	138	GLY	0	0.103	0.039	10.721	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	139	LEU	0	0.037	0.025	12.401	0.018	0.018	0.000	0.000	0.000	0.000
97	A	140	THR	0	-0.079	-0.064	12.360	0.058	0.058	0.000	0.000	0.000	0.000
98	A	141	HIS	0	0.012	0.016	10.879	0.055	0.055	0.000	0.000	0.000	0.000
99	A	142	ILE	0	0.060	0.033	13.236	0.018	0.018	0.000	0.000	0.000	0.000
100	A	143	MET	0	-0.054	-0.010	16.766	0.043	0.043	0.000	0.000	0.000	0.000
101	A	144	ILE	0	-0.023	-0.016	12.956	0.035	0.035	0.000	0.000	0.000	0.000
102	A	145	TRP	0	0.035	0.020	16.733	0.025	0.025	0.000	0.000	0.000	0.000
103	A	146	HIS	0	-0.026	-0.044	18.250	0.048	0.048	0.000	0.000	0.000	0.000
104	A	147	SER	0	-0.043	-0.016	19.411	0.037	0.037	0.000	0.000	0.000	0.000
105	A	148	ASN	0	0.005	-0.007	16.549	0.048	0.048	0.000	0.000	0.000	0.000
106	A	149	LEU	0	0.014	0.020	20.902	0.018	0.018	0.000	0.000	0.000	0.000
107	A	150	ASN	0	-0.080	-0.043	23.727	0.034	0.034	0.000	0.000	0.000	0.000
108	A	151	ASP	-1	-0.841	-0.912	22.387	-0.135	-0.135	0.000	0.000	0.000	0.000
109	A	152	ALA	0	0.043	0.025	24.838	0.011	0.011	0.000	0.000	0.000	0.000
110	A	153	THR	0	-0.063	-0.039	26.666	0.008	0.008	0.000	0.000	0.000	0.000
111	A	154	TYR	0	-0.044	-0.038	29.106	0.009	0.009	0.000	0.000	0.000	0.000
112	A	155	GLN	0	0.074	0.049	29.721	0.003	0.003	0.000	0.000	0.000	0.000
113	A	156	ARG	1	0.877	0.921	28.086	0.081	0.081	0.000	0.000	0.000	0.000
114	A	157	THR	0	0.078	0.037	32.426	0.005	0.005	0.000	0.000	0.000	0.000
115	A	158	ARG	1	1.009	0.999	35.551	0.041	0.041	0.000	0.000	0.000	0.000
116	A	159	ALA	0	-0.064	-0.042	32.835	0.004	0.004	0.000	0.000	0.000	0.000
117	A	160	LEU	0	0.066	0.035	31.488	0.005	0.005	0.000	0.000	0.000	0.000
118	A	161	VAL	0	0.059	0.033	34.920	0.005	0.005	0.000	0.000	0.000	0.000
119	A	162	ARG	1	0.897	0.959	36.458	0.038	0.038	0.000	0.000	0.000	0.000
120	A	163	THR	0	-0.049	-0.027	33.302	0.004	0.004	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.039	0.030	36.578	0.005	0.005	0.000	0.000	0.000	0.000
122	A	165	MET	0	-0.038	-0.015	30.783	0.002	0.002	0.000	0.000	0.000	0.000
123	A	166	ASP	-1	-0.724	-0.837	36.014	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	167	PRO	0	0.010	-0.007	35.010	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	168	ARG	1	0.865	0.902	34.885	0.021	0.021	0.000	0.000	0.000	0.000
126	A	169	MET	0	0.001	0.014	31.381	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	170	CYS	0	-0.018	-0.027	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	171	SER	0	0.024	0.023	27.695	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	172	LEU	0	0.008	0.015	25.859	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	173	MET	0	-0.110	-0.040	25.598	0.009	0.009	0.000	0.000	0.000	0.000
131	A	174	GLN	0	0.055	0.032	18.176	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	175	GLY	0	0.069	0.017	20.682	0.015	0.015	0.000	0.000	0.000	0.000
133	A	176	SER	0	-0.038	-0.019	21.595	0.017	0.017	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.027	-0.020	24.308	0.008	0.008	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.006	0.026	18.406	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	179	PRO	0	0.032	0.018	20.678	0.021	0.021	0.000	0.000	0.000	0.000
137	A	180	ARG	1	0.912	0.939	22.561	0.021	0.021	0.000	0.000	0.000	0.000
138	A	181	ARG	1	0.978	0.977	21.426	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	182	SER	0	-0.007	0.008	18.796	0.027	0.027	0.000	0.000	0.000	0.000
140	A	183	GLY	0	0.110	0.071	15.044	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	184	ALA	0	0.040	0.014	13.292	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	185	ALA	0	0.003	-0.013	10.323	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.063	0.024	12.206	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	187	ALA	0	0.008	-0.005	15.595	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	188	ALA	0	-0.037	-0.015	12.983	0.003	0.003	0.000	0.000	0.000	0.000
146	A	189	VAL	0	0.033	0.015	13.745	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.834	0.927	16.220	0.039	0.039	0.000	0.000	0.000	0.000
148	A	191	GLY	0	0.033	0.023	19.661	0.016	0.016	0.000	0.000	0.000	0.000
149	A	192	VAL	0	0.029	0.003	22.234	0.010	0.010	0.000	0.000	0.000	0.000
150	A	193	GLY	0	0.093	0.040	24.678	0.009	0.009	0.000	0.000	0.000	0.000
151	A	194	THR	0	-0.042	-0.025	23.356	0.005	0.005	0.000	0.000	0.000	0.000
152	A	195	ILE	0	0.022	0.010	20.845	0.005	0.005	0.000	0.000	0.000	0.000
153	A	196	ALA	0	0.049	0.044	25.338	0.007	0.007	0.000	0.000	0.000	0.000
154	A	197	MET	0	0.007	-0.011	28.428	0.000	0.000	0.000	0.000	0.000	0.000
155	A	198	GLU	-1	-0.926	-0.952	24.373	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	199	LEU	0	0.002	-0.006	27.339	0.004	0.004	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.048	0.025	30.033	0.002	0.002	0.000	0.000	0.000	0.000
158	A	201	ARG	1	0.920	0.965	30.341	0.026	0.026	0.000	0.000	0.000	0.000
159	A	202	MET	0	-0.084	-0.033	27.996	0.000	0.000	0.000	0.000	0.000	0.000
160	A	203	ILE	0	0.024	0.037	33.150	0.001	0.001	0.000	0.000	0.000	0.000
161	A	204	LYS	1	0.908	0.958	35.923	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	205	ARG	1	0.869	0.931	30.816	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	206	GLY	0	0.001	0.008	37.495	0.000	0.000	0.000	0.000	0.000	0.000
164	A	207	ILE	0	-0.016	0.002	39.050	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	ASN	0	-0.073	-0.031	41.339	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.883	-0.935	40.321	0.020	0.020	0.000	0.000	0.000	0.000
167	A	210	ARG	1	1.022	1.003	41.802	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	211	ASN	0	0.000	-0.028	41.947	0.005	0.005	0.000	0.000	0.000	0.000
169	A	212	PHE	0	-0.017	0.027	33.800	0.003	0.003	0.000	0.000	0.000	0.000
170	A	213	TRP	0	0.019	-0.007	32.877	0.006	0.006	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.925	0.964	37.909	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	215	GLY	0	0.068	0.041	39.390	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.746	-0.850	33.429	0.083	0.083	0.000	0.000	0.000	0.000
174	A	217	ASN	0	0.027	-0.008	34.457	0.008	0.008	0.000	0.000	0.000	0.000
175	A	218	GLY	0	0.033	0.039	34.160	0.001	0.001	0.000	0.000	0.000	0.000
176	A	219	ARG	1	0.931	0.930	30.637	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	220	ARG	1	0.845	0.925	29.788	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	221	THR	0	-0.026	-0.025	29.569	0.004	0.004	0.000	0.000	0.000	0.000
179	A	222	ARG	1	0.812	0.896	30.361	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	223	VAL	0	0.045	0.035	26.150	0.004	0.004	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.089	-0.057	25.834	0.008	0.008	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.000	-0.026	26.285	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.739	-0.867	27.832	0.104	0.104	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.894	0.963	20.690	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	228	MET	0	-0.074	-0.043	22.893	0.007	0.007	0.000	0.000	0.000	0.000
186	A	229	CYS	0	0.036	0.030	24.197	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	230	ASN	0	0.042	0.017	22.909	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	231	ILE	0	-0.061	-0.022	17.874	0.008	0.008	0.000	0.000	0.000	0.000
189	A	232	LEU	0	-0.002	-0.015	21.187	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	233	LYS	1	0.836	0.908	23.764	-0.132	-0.132	0.000	0.000	0.000	0.000
191	A	234	GLY	0	-0.040	-0.020	20.353	0.003	0.003	0.000	0.000	0.000	0.000
192	A	235	LYS	1	0.714	0.862	17.616	0.005	0.005	0.000	0.000	0.000	0.000
193	A	236	PHE	0	0.083	0.058	21.342	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	237	GLN	0	0.032	0.025	20.899	0.022	0.022	0.000	0.000	0.000	0.000
195	A	238	THR	0	0.047	0.022	24.762	0.006	0.006	0.000	0.000	0.000	0.000
196	A	239	ALA	0	0.030	-0.003	28.478	0.003	0.003	0.000	0.000	0.000	0.000
197	A	240	ALA	0	0.056	0.037	30.198	0.003	0.003	0.000	0.000	0.000	0.000
198	A	241	GLN	0	0.043	0.024	28.703	0.005	0.005	0.000	0.000	0.000	0.000
199	A	242	ARG	1	0.830	0.909	21.331	-0.133	-0.133	0.000	0.000	0.000	0.000
200	A	243	ALA	0	0.033	0.022	28.807	0.005	0.005	0.000	0.000	0.000	0.000
201	A	244	MET	0	0.016	0.020	32.160	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	245	MET	0	-0.052	-0.019	27.349	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	246	ASP	-1	-0.769	-0.862	29.639	0.117	0.117	0.000	0.000	0.000	0.000
204	A	247	GLN	0	0.072	0.056	31.558	0.001	0.001	0.000	0.000	0.000	0.000
205	A	248	VAL	0	0.021	0.008	32.014	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	249	ARG	1	0.704	0.842	27.669	-0.115	-0.115	0.000	0.000	0.000	0.000
207	A	250	GLU	-1	-0.825	-0.906	31.532	0.100	0.100	0.000	0.000	0.000	0.000
208	A	251	SER	0	-0.035	-0.006	34.277	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	252	ARG	1	0.924	0.948	36.396	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	253	ASN	0	-0.045	-0.024	38.811	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.036	0.046	35.185	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	255	GLY	0	0.071	0.004	38.138	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	256	ASN	0	0.005	-0.026	39.024	0.000	0.000	0.000	0.000	0.000	0.000
214	A	257	ALA	0	0.045	0.038	40.341	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	258	GLU	-1	-0.714	-0.824	35.616	0.038	0.038	0.000	0.000	0.000	0.000
216	A	259	ILE	0	-0.073	-0.040	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	260	GLU	-1	-0.838	-0.915	36.266	0.007	0.007	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.764	-0.881	35.348	0.032	0.032	0.000	0.000	0.000	0.000
219	A	262	LEU	0	-0.043	-0.022	30.299	0.000	0.000	0.000	0.000	0.000	0.000
220	A	263	ILE	0	-0.040	-0.023	32.634	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	264	PHE	0	0.009	0.016	34.724	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	265	LEU	0	0.031	0.003	30.476	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	266	ALA	0	-0.057	-0.023	30.043	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	267	ARG	1	0.912	0.941	30.913	0.003	0.003	0.000	0.000	0.000	0.000
225	A	268	SER	0	0.076	0.018	31.278	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	269	ALA	0	-0.040	-0.016	27.129	0.000	0.000	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.062	-0.039	28.246	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	271	ILE	0	-0.030	-0.011	30.835	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	272	LEU	0	0.007	0.017	29.353	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	273	ARG	1	0.933	0.980	24.900	0.038	0.038	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.004	0.002	23.573	0.011	0.011	0.000	0.000	0.000	0.000
232	A	275	SER	0	-0.082	-0.067	17.943	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	276	VAL	0	-0.052	-0.035	17.995	0.014	0.014	0.000	0.000	0.000	0.000
234	A	277	ALA	0	-0.047	-0.013	12.771	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	278	HIS	0	0.035	0.017	14.278	0.000	0.000	0.000	0.000	0.000	0.000
236	A	279	LYS	1	0.916	0.957	9.765	0.341	0.341	0.000	0.000	0.000	0.000
237	A	280	SER	0	0.028	0.014	12.880	0.063	0.063	0.000	0.000	0.000	0.000
238	A	281	CYS	0	-0.082	-0.020	13.605	-0.126	-0.126	0.000	0.000	0.000	0.000
239	A	282	LEU	0	0.017	0.006	14.983	0.086	0.086	0.000	0.000	0.000	0.000
240	A	283	PRO	0	-0.004	-0.001	17.405	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	284	ALA	0	0.025	0.000	18.262	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	285	CYS	0	-0.009	0.001	19.337	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	286	VAL	0	-0.014	-0.005	18.847	0.007	0.007	0.000	0.000	0.000	0.000
244	A	287	TYR	0	0.001	-0.034	13.743	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	288	GLY	0	-0.004	0.003	17.449	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	289	LEU	0	0.054	0.027	20.288	0.005	0.005	0.000	0.000	0.000	0.000
247	A	290	ALA	0	-0.002	0.017	17.905	0.011	0.011	0.000	0.000	0.000	0.000
248	A	291	VAL	0	-0.020	-0.022	16.415	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	292	ALA	0	-0.026	-0.015	19.033	0.024	0.024	0.000	0.000	0.000	0.000
250	A	293	SER	0	-0.047	-0.027	22.153	0.034	0.034	0.000	0.000	0.000	0.000
251	A	294	GLY	0	0.000	0.019	21.270	0.019	0.019	0.000	0.000	0.000	0.000
252	A	295	HIS	0	-0.082	-0.038	13.932	0.018	0.018	0.000	0.000	0.000	0.000
253	A	296	ASP	-1	-0.830	-0.929	14.235	-0.664	-0.664	0.000	0.000	0.000	0.000
254	A	297	PHE	0	-0.020	-0.039	10.999	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	298	GLU	-1	-0.924	-0.961	9.481	-1.151	-1.151	0.000	0.000	0.000	0.000
256	A	299	ARG	1	0.851	0.945	9.759	0.443	0.443	0.000	0.000	0.000	0.000
257	A	300	GLU	-1	-0.822	-0.880	10.998	-0.642	-0.642	0.000	0.000	0.000	0.000
258	A	301	GLY	0	-0.023	-0.003	7.554	-0.161	-0.161	0.000	0.000	0.000	0.000
259	A	302	TYR	0	0.046	-0.010	6.430	0.488	0.488	0.000	0.000	0.000	0.000
260	A	303	SER	0	0.005	0.006	6.058	-1.189	-1.189	0.000	0.000	0.000	0.000
261	A	304	LEU	0	0.018	-0.006	7.459	0.421	0.421	0.000	0.000	0.000	0.000
262	A	305	VAL	0	-0.026	-0.024	8.513	0.235	0.235	0.000	0.000	0.000	0.000
263	A	306	GLY	0	0.051	0.036	10.657	0.140	0.140	0.000	0.000	0.000	0.000
264	A	307	ILE	0	0.107	0.067	11.725	0.016	0.016	0.000	0.000	0.000	0.000
265	A	308	ASP	-1	-0.792	-0.870	10.112	-1.312	-1.312	0.000	0.000	0.000	0.000
266	A	309	PRO	0	-0.013	-0.005	12.071	0.083	0.083	0.000	0.000	0.000	0.000
267	A	310	PHE	0	0.009	-0.009	14.860	0.072	0.072	0.000	0.000	0.000	0.000
268	A	311	LYS	1	0.861	0.924	16.087	0.583	0.583	0.000	0.000	0.000	0.000
269	A	312	LEU	0	0.000	0.000	15.417	0.043	0.043	0.000	0.000	0.000	0.000
270	A	313	LEU	0	-0.029	-0.030	18.400	0.048	0.048	0.000	0.000	0.000	0.000
271	A	314	GLN	0	0.015	0.030	20.791	0.034	0.034	0.000	0.000	0.000	0.000
272	A	315	ASN	0	-0.013	-0.009	21.651	0.057	0.057	0.000	0.000	0.000	0.000
273	A	316	SER	0	-0.075	-0.026	22.263	0.011	0.011	0.000	0.000	0.000	0.000
274	A	317	GLN	0	0.029	0.003	23.881	0.034	0.034	0.000	0.000	0.000	0.000
275	A	318	VAL	0	-0.010	0.001	23.909	0.008	0.008	0.000	0.000	0.000	0.000
276	A	319	VAL	0	0.036	0.024	26.830	0.015	0.015	0.000	0.000	0.000	0.000
277	A	320	SER	0	-0.026	-0.009	29.518	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	321	LEU	0	0.007	0.007	31.642	0.007	0.007	0.000	0.000	0.000	0.000
279	A	322	MET	0	-0.076	-0.036	33.240	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	323	ARG	1	0.762	0.838	34.829	0.117	0.117	0.000	0.000	0.000	0.000
281	A	324	PRO	0	0.077	0.045	39.771	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	325	ASN	0	-0.014	-0.026	42.785	0.002	0.002	0.000	0.000	0.000	0.000
283	A	326	GLU	-1	-0.768	-0.874	36.912	-0.116	-0.116	0.000	0.000	0.000	0.000
284	A	327	ASN	0	0.077	0.043	37.710	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	328	PRO	0	0.101	0.039	35.131	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	329	ALA	0	0.008	0.010	33.359	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	330	HIS	0	0.036	0.004	32.515	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	331	LYS	1	0.854	0.949	31.441	0.133	0.133	0.000	0.000	0.000	0.000
289	A	332	SER	0	-0.040	-0.028	28.877	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	333	GLN	0	-0.013	-0.012	27.598	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	334	LEU	0	-0.009	0.006	27.248	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	335	VAL	0	0.038	0.008	24.192	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	336	TRP	0	0.014	0.017	23.305	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	337	MET	0	-0.010	-0.005	22.356	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.029	-0.004	22.060	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	339	CYS	0	-0.040	-0.016	19.166	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	340	HIS	1	0.814	0.916	17.536	0.327	0.327	0.000	0.000	0.000	0.000
298	A	341	SER	0	-0.045	-0.016	17.611	0.002	0.002	0.000	0.000	0.000	0.000
299	A	342	ALA	0	0.021	0.007	19.625	0.019	0.019	0.000	0.000	0.000	0.000
300	A	343	ALA	0	-0.026	-0.006	22.467	0.016	0.016	0.000	0.000	0.000	0.000
301	A	344	PHE	0	-0.039	-0.043	23.771	0.014	0.014	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.886	-0.907	22.542	-0.139	-0.139	0.000	0.000	0.000	0.000
303	A	346	ASP	-1	-0.762	-0.860	25.184	-0.084	-0.084	0.000	0.000	0.000	0.000
304	A	347	LEU	0	-0.011	-0.014	27.598	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	348	ARG	1	0.911	0.958	29.890	0.070	0.070	0.000	0.000	0.000	0.000
306	A	349	VAL	0	0.051	0.027	24.468	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	350	SER	0	-0.045	-0.028	25.465	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	351	SER	0	-0.017	-0.030	26.522	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	352	PHE	0	0.030	0.032	26.986	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	353	ILE	0	0.016	0.014	21.883	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	354	ARG	1	0.834	0.908	25.432	0.191	0.191	0.000	0.000	0.000	0.000
312	A	355	GLY	0	-0.001	-0.011	26.809	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	356	LYS	1	0.940	0.971	29.986	0.152	0.152	0.000	0.000	0.000	0.000
314	A	357	LYS	1	0.851	0.924	31.052	0.089	0.089	0.000	0.000	0.000	0.000
315	A	358	VAL	0	-0.020	-0.002	28.203	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	359	ILE	0	0.006	0.006	31.503	0.008	0.008	0.000	0.000	0.000	0.000
317	A	360	PRO	0	0.053	0.018	33.045	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	361	ARG	1	0.897	0.958	31.543	0.112	0.112	0.000	0.000	0.000	0.000
319	A	362	GLY	0	-0.027	-0.020	34.168	0.000	0.000	0.000	0.000	0.000	0.000
320	A	363	LYS	1	0.928	0.960	37.055	0.075	0.075	0.000	0.000	0.000	0.000
321	A	364	LEU	0	-0.053	0.002	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	365	SER	0	0.012	0.002	36.532	0.006	0.006	0.000	0.000	0.000	0.000
323	A	366	THR	0	0.003	-0.014	33.145	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	367	ARG	1	0.851	0.932	35.548	0.097	0.097	0.000	0.000	0.000	0.000
325	A	368	GLY	0	0.029	0.016	31.767	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	369	VAL	0	0.054	0.028	27.493	0.004	0.004	0.000	0.000	0.000	0.000
327	A	370	GLN	0	0.018	0.020	28.823	0.000	0.000	0.000	0.000	0.000	0.000
328	A	371	ILE	0	0.008	0.014	31.430	0.006	0.006	0.000	0.000	0.000	0.000
329	A	372	ALA	0	-0.003	0.003	35.039	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	373	SER	0	0.028	-0.001	37.094	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	374	ASN	0	-0.003	0.001	39.093	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	375	GLU	-1	-0.784	-0.848	38.051	-0.097	-0.097	0.000	0.000	0.000	0.000
333	A	376	ASN	0	0.040	0.004	41.629	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	377	VAL	0	0.036	-0.008	38.488	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	378	GLU	-1	-0.814	-0.881	41.054	-0.084	-0.084	0.000	0.000	0.000	0.000
336	A	379	ILE	0	-0.026	-0.012	43.902	0.001	0.001	0.000	0.000	0.000	0.000
337	A	380	MET	0	-0.091	-0.012	38.951	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	381	ASP	-1	-0.766	-0.865	40.195	-0.112	-0.112	0.000	0.000	0.000	0.000
339	A	382	SER	0	-0.070	-0.051	34.990	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	383	ASN	0	0.002	-0.003	34.777	0.005	0.005	0.000	0.000	0.000	0.000
341	A	384	THR	0	0.050	0.018	30.162	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	385	LEU	0	-0.051	-0.014	27.479	0.008	0.008	0.000	0.000	0.000	0.000
343	A	386	GLU	-1	-0.792	-0.883	28.706	-0.217	-0.217	0.000	0.000	0.000	0.000
344	A	387	LEU	0	-0.012	-0.014	23.687	0.006	0.006	0.000	0.000	0.000	0.000
345	A	388	ARG	1	0.916	0.955	23.951	0.183	0.183	0.000	0.000	0.000	0.000
346	A	389	SER	0	-0.110	-0.063	22.978	0.003	0.003	0.000	0.000	0.000	0.000
347	A	390	ARG	1	0.946	0.992	25.092	0.144	0.144	0.000	0.000	0.000	0.000
348	A	391	TYR	0	-0.016	0.002	23.697	0.005	0.005	0.000	0.000	0.000	0.000
349	A	392	TRP	0	-0.052	-0.030	14.334	-0.061	-0.061	0.000	0.000	0.000	0.000
350	A	393	ALA	0	0.072	0.035	18.923	0.028	0.028	0.000	0.000	0.000	0.000
351	A	394	ILE	0	0.021	0.020	13.303	-0.056	-0.056	0.000	0.000	0.000	0.000
352	A	395	ARG	1	0.752	0.872	13.037	0.628	0.628	0.000	0.000	0.000	0.000
353	A	396	THR	0	0.057	0.026	13.761	0.002	0.002	0.000	0.000	0.000	0.000
354	A	397	ARG	1	0.932	0.957	12.738	-0.132	-0.132	0.000	0.000	0.000	0.000
355	A	398	SER	0	-0.008	-0.008	15.410	0.022	0.022	0.000	0.000	0.000	0.000
356	A	399	GLY	0	0.068	0.032	18.734	-0.024	-0.024	0.000	0.000	0.000	0.000
357	A	400	GLY	0	-0.023	-0.006	22.039	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	401	ASN	0	-0.043	-0.022	24.127	0.022	0.022	0.000	0.000	0.000	0.000
359	A	402	THR	0	0.003	0.003	26.452	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	403	ASN	0	0.016	0.005	29.015	0.009	0.009	0.000	0.000	0.000	0.000
361	A	404	GLN	0	0.009	0.010	31.408	0.008	0.008	0.000	0.000	0.000	0.000
362	A	405	GLN	0	0.038	0.025	30.683	0.003	0.003	0.000	0.000	0.000	0.000
363	A	406	LYS	1	0.895	0.939	27.634	-0.127	-0.127	0.000	0.000	0.000	0.000
364	A	407	ALA	0	0.025	0.014	32.275	0.001	0.001	0.000	0.000	0.000	0.000
365	A	408	SER	0	-0.031	-0.038	34.766	0.002	0.002	0.000	0.000	0.000	0.000
366	A	409	ALA	0	-0.009	-0.009	37.453	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	410	GLY	0	0.005	0.004	40.840	0.003	0.003	0.000	0.000	0.000	0.000
368	A	411	GLN	0	-0.044	-0.019	44.021	0.000	0.000	0.000	0.000	0.000	0.000
369	A	412	ILE	0	0.014	-0.002	44.078	0.000	0.000	0.000	0.000	0.000	0.000
370	A	413	SER	0	0.036	0.017	46.508	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	414	VAL	0	-0.039	0.006	49.688	0.002	0.002	0.000	0.000	0.000	0.000
372	A	415	GLN	0	0.052	0.015	51.694	0.000	0.000	0.000	0.000	0.000	0.000
373	A	416	PRO	0	-0.058	-0.022	55.283	0.000	0.000	0.000	0.000	0.000	0.000
374	A	417	THR	0	0.043	0.025	56.765	0.000	0.000	0.000	0.000	0.000	0.000
375	A	418	PHE	0	0.024	0.009	55.717	0.000	0.000	0.000	0.000	0.000	0.000
376	A	419	SER	0	0.026	0.019	59.688	0.000	0.000	0.000	0.000	0.000	0.000
377	A	420	VAL	0	0.013	-0.001	57.668	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	421	GLN	0	0.010	0.005	58.248	0.001	0.001	0.000	0.000	0.000	0.000
379	A	422	ARG	1	0.892	0.944	53.695	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	423	ASN	0	0.019	0.019	49.270	0.000	0.000	0.000	0.000	0.000	0.000
381	A	424	LEU	0	0.018	-0.007	52.958	0.001	0.001	0.000	0.000	0.000	0.000
382	A	425	PRO	0	-0.032	-0.019	47.459	0.000	0.000	0.000	0.000	0.000	0.000
383	A	426	PHE	0	0.004	0.000	48.496	0.001	0.001	0.000	0.000	0.000	0.000
384	A	427	GLU	-1	-0.911	-0.947	42.387	0.006	0.006	0.000	0.000	0.000	0.000
385	A	428	ARG	1	0.956	0.974	45.875	0.005	0.005	0.000	0.000	0.000	0.000
386	A	429	ALA	0	-0.033	-0.035	42.818	0.001	0.001	0.000	0.000	0.000	0.000
387	A	430	THR	0	-0.015	-0.039	42.780	0.002	0.002	0.000	0.000	0.000	0.000
388	A	431	VAL	0	-0.019	-0.003	44.586	0.002	0.002	0.000	0.000	0.000	0.000
389	A	432	MET	0	-0.024	-0.016	48.177	0.001	0.001	0.000	0.000	0.000	0.000
390	A	433	ALA	0	0.011	0.013	44.649	0.000	0.000	0.000	0.000	0.000	0.000
391	A	434	ALA	0	-0.030	-0.003	46.563	0.001	0.001	0.000	0.000	0.000	0.000
392	A	435	PHE	0	-0.048	-0.023	49.264	0.000	0.000	0.000	0.000	0.000	0.000
393	A	436	SER	0	-0.032	-0.029	45.809	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	437	GLY	0	0.057	0.038	48.922	0.000	0.000	0.000	0.000	0.000	0.000
395	A	438	ASN	0	0.009	-0.011	46.143	0.001	0.001	0.000	0.000	0.000	0.000
396	A	439	ASN	0	-0.025	-0.013	46.927	0.002	0.002	0.000	0.000	0.000	0.000
397	A	440	GLU	-1	-0.817	-0.869	42.421	0.016	0.016	0.000	0.000	0.000	0.000
398	A	441	GLY	0	0.000	-0.015	42.355	0.002	0.002	0.000	0.000	0.000	0.000
399	A	442	ARG	1	0.788	0.865	39.585	-0.040	-0.040	0.000	0.000	0.000	0.000
400	A	443	THR	0	-0.026	-0.019	37.040	0.004	0.004	0.000	0.000	0.000	0.000
401	A	444	SER	0	0.079	0.039	39.709	0.001	0.001	0.000	0.000	0.000	0.000
402	A	445	ASP	-1	-0.880	-0.919	41.122	0.038	0.038	0.000	0.000	0.000	0.000
403	A	446	MET	0	-0.039	-0.028	36.094	0.000	0.000	0.000	0.000	0.000	0.000
404	A	447	ARG	1	0.764	0.847	37.050	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	448	THR	0	0.062	0.027	38.633	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	449	GLU	-1	-0.747	-0.844	36.193	0.041	0.041	0.000	0.000	0.000	0.000
407	A	450	VAL	0	-0.060	-0.045	33.567	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	451	ILE	0	-0.044	-0.025	36.027	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	452	ARG	1	0.916	0.962	36.924	-0.036	-0.036	0.000	0.000	0.000	0.000
410	A	453	MET	0	-0.070	-0.029	33.491	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	454	MET	0	-0.054	-0.029	34.281	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	455	GLU	-1	-0.737	-0.835	36.048	0.002	0.002	0.000	0.000	0.000	0.000
413	A	456	SER	0	-0.036	-0.004	36.497	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	457	ALA	0	-0.044	-0.022	33.546	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	458	LYS	1	0.897	0.946	35.450	0.000	0.000	0.000	0.000	0.000	0.000
416	A	459	PRO	0	-0.057	-0.032	34.465	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	460	GLU	-1	-0.890	-0.959	34.090	-0.027	-0.027	0.000	0.000	0.000	0.000
418	A	461	ASP	-1	-0.889	-0.925	32.287	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	462	LEU	0	-0.016	-0.008	29.533	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	463	SER	0	-0.015	-0.023	25.416	0.011	0.011	0.000	0.000	0.000	0.000
421	A	464	PHE	0	-0.049	-0.036	20.728	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	465	GLN	0	0.078	0.030	23.963	-0.015	-0.015	0.000	0.000	0.000	0.000
423	A	466	GLY	0	0.028	0.017	24.674	0.007	0.007	0.000	0.000	0.000	0.000
424	A	467	ARG	1	0.889	0.948	19.058	0.010	0.010	0.000	0.000	0.000	0.000
425	A	468	GLY	0	0.045	0.020	22.033	0.005	0.005	0.000	0.000	0.000	0.000
426	A	469	VAL	0	-0.080	-0.016	21.309	-0.019	-0.019	0.000	0.000	0.000	0.000
427	A	470	PHE	0	0.053	0.025	18.124	0.010	0.010	0.000	0.000	0.000	0.000
428	A	471	GLU	-1	-0.785	-0.904	21.702	-0.188	-0.188	0.000	0.000	0.000	0.000
429	A	472	LEU	0	-0.057	-0.042	19.922	-0.028	-0.028	0.000	0.000	0.000	0.000
430	A	473	SER	0	0.042	0.025	20.351	-0.026	-0.026	0.000	0.000	0.000	0.000
431	A	474	ASP	-1	-0.824	-0.890	19.663	-0.216	-0.216	0.000	0.000	0.000	0.000
432	A	475	GLU	-1	-0.824	-0.918	15.551	-0.504	-0.504	0.000	0.000	0.000	0.000
433	A	476	LYS	1	0.914	0.948	14.195	0.153	0.153	0.000	0.000	0.000	0.000
434	A	477	ALA	0	-0.061	-0.015	15.042	0.015	0.015	0.000	0.000	0.000	0.000
435	A	478	THR	0	-0.020	-0.024	16.991	0.030	0.030	0.000	0.000	0.000	0.000
436	A	479	ASN	0	-0.032	-0.027	19.566	0.036	0.036	0.000	0.000	0.000	0.000
437	A	480	PRO	0	-0.040	-0.010	21.168	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	481	ILE	0	0.001	0.000	23.075	0.015	0.015	0.000	0.000	0.000	0.000
439	A	482	VAL	0	-0.010	-0.020	26.093	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	483	PRO	0	-0.070	-0.033	26.500	0.000	0.000	0.000	0.000	0.000	0.000
441	A	484	SER	0	0.050	0.027	29.360	0.005	0.005	0.000	0.000	0.000	0.000
442	A	485	PHE	0	-0.064	-0.035	32.767	0.000	0.000	0.000	0.000	0.000	0.000
443	A	486	ASP	-1	-0.837	-0.916	32.209	-0.076	-0.076	0.000	0.000	0.000	0.000
444	A	487	MET	0	-0.088	-0.051	34.094	0.000	0.000	0.000	0.000	0.000	0.000
445	A	488	SER	0	0.042	0.015	35.881	0.002	0.002	0.000	0.000	0.000	0.000
446	A	489	ASN	0	-0.025	-0.007	38.904	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	490	GLU	-1	-0.772	-0.884	34.842	-0.092	-0.092	0.000	0.000	0.000	0.000
448	A	491	GLY	0	-0.034	-0.003	36.153	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	492	SER	0	0.008	-0.024	31.616	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	493	TYR	0	-0.017	-0.009	31.012	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	494	PHE	0	0.043	0.033	29.196	0.001	0.001	0.000	0.000	0.000	0.000
452	A	495	PHE	0	0.017	0.004	28.338	0.007	0.007	0.000	0.000	0.000	0.000

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