FMO DATABASE

FMODB ID: VQZL1

Calculation Name: 5IMW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IMW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LCB8

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	460
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7317408.152467
FMO2-HF: Nuclear repulsion	7141566.97119
FMO2-HF: Total energy	-175841.181277
FMO2-MP2: Total energy	-176363.690222

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:57:SER)

Summations of interaction energy for fragment #1(A:57:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.439	-2.092	0.075	-1.375	-2.047	0.001

Interaction energy analysis for fragmet #1(A:57:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.003

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	59	ALA	0	-0.004	0.002	2.813	-3.115	-0.714	0.048	-1.114	-1.335	0.001
4	A	60	ALA	0	-0.016	-0.005	3.442	-0.282	0.448	0.028	-0.236	-0.522	0.000
5	A	61	LYS	1	0.999	0.998	4.906	-1.695	-1.479	-0.001	-0.025	-0.190	0.000
6	A	62	LYS	1	0.936	0.979	7.241	-0.396	-0.396	0.000	0.000	0.000	0.000
7	A	63	ALA	0	0.048	0.020	8.119	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	64	LEU	0	-0.027	-0.015	8.999	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	65	ASN	0	0.033	0.054	10.843	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	66	ASP	-1	-0.853	-0.930	12.646	0.182	0.182	0.000	0.000	0.000	0.000
11	A	67	TYR	0	-0.051	-0.051	13.971	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	68	ILE	0	-0.043	-0.022	14.946	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	69	TRP	0	-0.003	-0.018	15.675	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	70	GLY	0	0.005	0.015	18.395	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	71	LEU	0	-0.065	-0.021	20.025	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	72	GLN	0	0.006	-0.003	22.303	0.003	0.003	0.000	0.000	0.000	0.000
17	A	73	TYR	0	-0.064	-0.037	24.090	0.000	0.000	0.000	0.000	0.000	0.000
18	A	74	ASP	-1	-0.848	-0.920	28.584	0.057	0.057	0.000	0.000	0.000	0.000
19	A	75	LYS	1	0.954	0.968	28.787	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	76	LEU	0	-0.006	0.011	31.186	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	77	ASN	0	0.004	-0.026	34.113	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	78	ILE	0	0.015	0.040	28.993	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	79	LEU	0	-0.059	-0.010	30.731	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	80	THR	0	0.015	-0.021	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	81	HIS	0	0.006	0.018	37.816	0.000	0.000	0.000	0.000	0.000	0.000
26	A	82	GLN	0	-0.026	-0.023	39.926	0.000	0.000	0.000	0.000	0.000	0.000
27	A	83	GLY	0	-0.015	-0.017	43.258	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	84	GLU	-1	-0.882	-0.950	45.961	0.017	0.017	0.000	0.000	0.000	0.000
29	A	85	LYS	1	0.927	0.965	47.270	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	86	LEU	0	-0.008	0.003	50.960	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.968	0.977	54.752	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	88	ASN	0	-0.035	-0.035	57.542	0.000	0.000	0.000	0.000	0.000	0.000
33	A	89	HIS	0	0.049	0.018	59.760	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	90	SER	0	-0.056	-0.024	62.368	0.000	0.000	0.000	0.000	0.000	0.000
35	A	91	SER	0	0.046	0.030	64.856	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	92	ARG	1	0.809	0.896	67.515	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	93	GLU	-1	-0.843	-0.924	70.198	0.009	0.009	0.000	0.000	0.000	0.000
38	A	94	ALA	0	0.000	0.025	72.710	0.000	0.000	0.000	0.000	0.000	0.000
39	A	95	PHE	0	0.031	0.025	73.835	0.000	0.000	0.000	0.000	0.000	0.000
40	A	96	HIS	0	-0.009	-0.028	77.875	0.000	0.000	0.000	0.000	0.000	0.000
41	A	97	ARG	1	0.915	0.976	75.676	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	98	PRO	0	0.021	-0.009	80.945	0.000	0.000	0.000	0.000	0.000	0.000
43	A	99	GLY	0	0.004	0.022	82.095	0.000	0.000	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.950	-0.991	76.506	0.010	0.010	0.000	0.000	0.000	0.000
45	A	101	TYR	0	-0.025	-0.001	77.520	0.000	0.000	0.000	0.000	0.000	0.000
46	A	102	VAL	0	0.008	-0.016	72.418	0.000	0.000	0.000	0.000	0.000	0.000
47	A	103	VAL	0	-0.026	-0.018	71.145	0.000	0.000	0.000	0.000	0.000	0.000
48	A	104	ILE	0	-0.011	-0.014	67.842	0.000	0.000	0.000	0.000	0.000	0.000
49	A	105	GLU	-1	-0.910	-0.951	65.613	0.013	0.013	0.000	0.000	0.000	0.000
50	A	106	LYS	1	0.902	0.951	63.526	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	107	LYS	1	0.954	0.978	61.030	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	108	LYS	1	0.906	0.979	53.722	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	109	GLN	0	-0.041	-0.017	55.472	0.000	0.000	0.000	0.000	0.000	0.000
54	A	110	SER	0	0.003	-0.001	50.643	0.000	0.000	0.000	0.000	0.000	0.000
55	A	111	ILE	0	-0.053	-0.018	47.774	0.000	0.000	0.000	0.000	0.000	0.000
56	A	112	SER	0	0.007	-0.034	45.355	0.000	0.000	0.000	0.000	0.000	0.000
57	A	113	ASN	0	-0.025	0.027	43.098	0.000	0.000	0.000	0.000	0.000	0.000
58	A	114	ALA	0	0.041	0.020	39.506	0.001	0.001	0.000	0.000	0.000	0.000
59	A	115	THR	0	-0.061	-0.030	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	116	SER	0	0.075	0.037	33.904	0.000	0.000	0.000	0.000	0.000	0.000
61	A	117	LYS	1	0.872	0.949	34.141	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	118	LEU	0	0.059	0.036	32.632	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	119	SER	0	0.010	-0.010	36.008	0.000	0.000	0.000	0.000	0.000	0.000
64	A	120	VAL	0	-0.031	0.008	33.954	0.002	0.002	0.000	0.000	0.000	0.000
65	A	121	SER	0	-0.005	-0.019	36.521	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	122	SER	0	0.027	0.004	36.659	0.001	0.001	0.000	0.000	0.000	0.000
67	A	123	ALA	0	-0.028	-0.010	37.106	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	124	ASN	0	0.039	0.027	32.829	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	125	ASP	-1	-0.819	-0.878	32.109	0.033	0.033	0.000	0.000	0.000	0.000
70	A	126	ASP	-1	-0.855	-0.935	29.778	0.033	0.033	0.000	0.000	0.000	0.000
71	A	127	ARG	1	0.840	0.911	27.685	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	128	ILE	0	-0.041	0.000	27.418	0.008	0.008	0.000	0.000	0.000	0.000
73	A	129	PHE	0	0.007	0.002	21.880	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	130	PRO	0	0.018	0.002	24.691	0.007	0.007	0.000	0.000	0.000	0.000
75	A	131	GLY	0	0.067	0.032	21.272	0.001	0.001	0.000	0.000	0.000	0.000
76	A	132	ALA	0	-0.055	-0.004	20.656	0.015	0.015	0.000	0.000	0.000	0.000
77	A	133	LEU	0	0.010	0.000	17.695	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	134	LEU	0	0.003	-0.011	21.216	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	135	LYS	1	0.949	0.979	23.412	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	136	ALA	0	-0.028	0.005	25.395	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	137	ASP	-1	-0.792	-0.852	28.152	0.052	0.052	0.000	0.000	0.000	0.000
82	A	138	GLN	0	0.052	0.017	29.932	0.001	0.001	0.000	0.000	0.000	0.000
83	A	139	SER	0	-0.090	-0.101	30.560	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	140	LEU	0	-0.017	-0.016	29.139	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	141	LEU	0	0.007	0.023	32.223	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	142	GLU	-1	-0.989	-1.000	35.637	0.026	0.026	0.000	0.000	0.000	0.000
87	A	143	ASN	0	-0.095	-0.057	34.581	0.001	0.001	0.000	0.000	0.000	0.000
88	A	144	LEU	0	-0.026	-0.021	33.873	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	145	PRO	0	0.015	0.024	28.536	0.000	0.000	0.000	0.000	0.000	0.000
90	A	146	THR	0	0.031	0.007	26.274	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	147	LEU	0	-0.025	-0.014	22.684	0.006	0.006	0.000	0.000	0.000	0.000
92	A	148	ILE	0	-0.019	-0.007	18.933	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	149	PRO	0	-0.034	-0.006	20.099	0.010	0.010	0.000	0.000	0.000	0.000
94	A	150	VAL	0	-0.028	-0.023	14.308	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	151	ASN	0	-0.001	0.000	12.314	0.001	0.001	0.000	0.000	0.000	0.000
96	A	152	ARG	1	0.933	0.960	13.656	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	153	GLY	0	0.060	0.042	11.660	0.000	0.000	0.000	0.000	0.000	0.000
98	A	154	LYS	1	0.928	0.965	12.185	-0.197	-0.197	0.000	0.000	0.000	0.000
99	A	155	THR	0	-0.026	-0.015	14.559	0.026	0.026	0.000	0.000	0.000	0.000
100	A	156	THR	0	0.025	0.015	17.996	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	157	ILE	0	-0.040	-0.010	20.283	0.003	0.003	0.000	0.000	0.000	0.000
102	A	158	SER	0	0.083	0.052	23.942	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	159	VAL	0	0.007	-0.004	27.245	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	160	ASN	0	0.021	0.010	30.782	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	161	LEU	0	0.015	0.011	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	162	PRO	0	0.015	0.019	36.261	0.001	0.001	0.000	0.000	0.000	0.000
107	A	163	GLY	0	0.057	0.022	38.876	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	164	LEU	0	-0.104	-0.037	32.062	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	165	LYS	1	0.896	0.979	34.095	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	166	ASN	0	0.038	0.006	31.123	0.000	0.000	0.000	0.000	0.000	0.000
111	A	167	GLY	0	0.049	0.026	27.369	0.003	0.003	0.000	0.000	0.000	0.000
112	A	168	GLU	-1	-0.955	-0.983	27.463	0.024	0.024	0.000	0.000	0.000	0.000
113	A	169	SER	0	-0.035	-0.044	28.598	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	170	ASN	0	-0.008	0.012	24.120	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	171	LEU	0	-0.008	0.004	23.660	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	172	THR	0	-0.018	-0.036	17.178	0.016	0.016	0.000	0.000	0.000	0.000
117	A	173	VAL	0	-0.031	-0.001	18.819	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	174	GLU	-1	-0.863	-0.941	12.774	0.051	0.051	0.000	0.000	0.000	0.000
119	A	175	ASN	0	0.006	0.002	14.349	0.035	0.035	0.000	0.000	0.000	0.000
120	A	176	PRO	0	-0.043	-0.009	16.057	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	177	SER	0	-0.024	-0.073	19.059	0.000	0.000	0.000	0.000	0.000	0.000
122	A	178	ASN	0	0.130	0.069	22.024	0.001	0.001	0.000	0.000	0.000	0.000
123	A	179	SER	0	0.038	0.012	25.739	0.001	0.001	0.000	0.000	0.000	0.000
124	A	180	THR	0	0.067	0.090	21.026	0.001	0.001	0.000	0.000	0.000	0.000
125	A	181	VAL	0	0.005	0.014	22.396	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	182	ARG	1	0.755	0.837	24.820	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	183	THR	0	0.008	0.006	26.978	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	184	ALA	0	0.005	0.011	24.613	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	185	VAL	0	-0.021	-0.021	26.704	0.000	0.000	0.000	0.000	0.000	0.000
130	A	186	ASN	0	-0.012	-0.027	28.943	0.001	0.001	0.000	0.000	0.000	0.000
131	A	187	ASN	0	-0.011	0.001	29.236	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	188	LEU	0	0.014	0.009	29.075	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	189	VAL	0	-0.002	-0.008	31.250	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	190	GLU	-1	-0.893	-0.956	34.449	0.011	0.011	0.000	0.000	0.000	0.000
135	A	191	LYS	1	0.911	0.969	29.943	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	192	TRP	0	-0.008	-0.024	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	193	ILE	0	0.043	0.006	36.875	0.000	0.000	0.000	0.000	0.000	0.000
138	A	194	GLN	0	-0.002	0.014	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	195	LYS	1	0.891	0.950	36.611	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	196	TYR	0	-0.008	-0.032	36.938	0.001	0.001	0.000	0.000	0.000	0.000
141	A	197	SER	0	-0.034	0.005	41.604	0.001	0.001	0.000	0.000	0.000	0.000
142	A	198	LYS	1	0.945	0.971	43.272	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	199	THR	0	-0.030	0.004	43.815	0.000	0.000	0.000	0.000	0.000	0.000
144	A	200	HIS	0	0.022	0.008	42.038	0.000	0.000	0.000	0.000	0.000	0.000
145	A	201	ALA	0	0.043	0.030	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	202	VAL	0	-0.048	-0.036	40.242	0.001	0.001	0.000	0.000	0.000	0.000
147	A	203	PRO	0	-0.006	0.014	43.495	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	204	ALA	0	-0.012	-0.017	43.631	0.002	0.002	0.000	0.000	0.000	0.000
149	A	205	ARG	1	0.927	0.962	38.989	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	206	MET	0	0.030	0.026	43.349	0.000	0.000	0.000	0.000	0.000	0.000
151	A	207	GLN	0	-0.061	-0.041	41.753	0.003	0.003	0.000	0.000	0.000	0.000
152	A	208	TYR	0	0.005	-0.002	44.836	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	209	GLU	-1	-0.899	-0.947	44.936	0.031	0.031	0.000	0.000	0.000	0.000
154	A	210	SER	0	-0.003	-0.004	48.293	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	211	ILE	0	-0.025	-0.010	50.656	0.001	0.001	0.000	0.000	0.000	0.000
156	A	212	SER	0	-0.013	0.009	53.067	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	213	ALA	0	-0.016	-0.023	54.754	0.001	0.001	0.000	0.000	0.000	0.000
158	A	214	GLN	0	0.016	-0.029	54.853	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	215	SER	0	-0.012	-0.027	53.169	0.000	0.000	0.000	0.000	0.000	0.000
160	A	216	MET	0	0.048	0.040	49.674	0.001	0.001	0.000	0.000	0.000	0.000
161	A	217	SER	0	0.018	-0.002	48.366	0.001	0.001	0.000	0.000	0.000	0.000
162	A	218	GLN	0	0.067	0.031	48.078	0.000	0.000	0.000	0.000	0.000	0.000
163	A	219	LEU	0	-0.007	-0.007	48.819	0.001	0.001	0.000	0.000	0.000	0.000
164	A	220	GLN	0	-0.014	-0.008	44.452	0.001	0.001	0.000	0.000	0.000	0.000
165	A	221	ALA	0	-0.004	0.010	43.698	0.002	0.002	0.000	0.000	0.000	0.000
166	A	222	LYS	1	0.888	0.952	44.306	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	223	PHE	0	-0.041	-0.046	43.654	0.001	0.001	0.000	0.000	0.000	0.000
168	A	224	GLY	0	0.073	0.058	40.776	0.001	0.001	0.000	0.000	0.000	0.000
169	A	225	ALA	0	0.037	0.011	39.936	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	226	ASP	-1	-0.883	-0.932	38.893	0.029	0.029	0.000	0.000	0.000	0.000
171	A	227	PHE	0	0.033	0.002	41.567	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	228	SER	0	-0.011	0.001	45.001	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	229	LYS	1	0.966	0.981	40.590	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	230	VAL	0	0.005	0.001	42.289	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	231	GLY	0	0.019	0.002	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	232	ALA	0	0.022	0.028	48.462	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	233	PRO	0	-0.042	-0.034	49.152	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	234	LEU	0	-0.013	-0.003	51.017	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	235	ASN	0	-0.022	-0.013	53.754	0.000	0.000	0.000	0.000	0.000	0.000
180	A	236	VAL	0	-0.003	-0.013	53.749	0.000	0.000	0.000	0.000	0.000	0.000
181	A	237	ASP	-1	-0.715	-0.840	56.331	0.011	0.011	0.000	0.000	0.000	0.000
182	A	238	PHE	0	-0.038	-0.007	54.438	0.000	0.000	0.000	0.000	0.000	0.000
183	A	239	SER	0	-0.011	0.013	59.384	0.000	0.000	0.000	0.000	0.000	0.000
184	A	240	SER	0	0.047	-0.017	62.621	0.000	0.000	0.000	0.000	0.000	0.000
185	A	241	VAL	0	-0.065	-0.006	60.104	0.000	0.000	0.000	0.000	0.000	0.000
186	A	242	HIS	0	-0.026	-0.022	59.065	0.000	0.000	0.000	0.000	0.000	0.000
187	A	243	LYS	1	0.889	0.965	64.162	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	244	GLY	0	0.084	0.059	66.344	0.000	0.000	0.000	0.000	0.000	0.000
189	A	245	GLU	-1	-0.837	-0.920	67.323	0.010	0.010	0.000	0.000	0.000	0.000
190	A	246	LYS	1	0.764	0.872	60.810	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	247	GLN	0	-0.061	-0.038	61.664	0.001	0.001	0.000	0.000	0.000	0.000
192	A	248	VAL	0	0.008	0.004	56.870	0.000	0.000	0.000	0.000	0.000	0.000
193	A	249	PHE	0	-0.006	0.002	56.306	0.001	0.001	0.000	0.000	0.000	0.000
194	A	250	ILE	0	-0.015	-0.004	50.367	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	251	ALA	0	0.022	0.009	50.890	0.001	0.001	0.000	0.000	0.000	0.000
196	A	252	ASN	0	-0.020	-0.020	43.316	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	253	PHE	0	0.028	0.018	47.068	0.001	0.001	0.000	0.000	0.000	0.000
198	A	254	ARG	1	0.901	0.953	39.852	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	255	GLN	0	0.009	-0.002	43.629	0.001	0.001	0.000	0.000	0.000	0.000
200	A	256	VAL	0	0.017	0.012	37.914	0.000	0.000	0.000	0.000	0.000	0.000
201	A	257	TYR	0	-0.008	0.006	39.495	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	258	TYR	0	0.042	0.020	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	259	THR	0	-0.055	-0.028	32.981	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	260	ALA	0	-0.016	0.013	28.364	0.000	0.000	0.000	0.000	0.000	0.000
205	A	261	SER	0	0.001	-0.010	27.814	0.000	0.000	0.000	0.000	0.000	0.000
206	A	262	VAL	0	-0.060	-0.032	22.203	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	263	ASP	-1	-0.899	-0.947	21.501	0.102	0.102	0.000	0.000	0.000	0.000
208	A	264	SER	0	-0.039	-0.026	21.159	0.007	0.007	0.000	0.000	0.000	0.000
209	A	265	PRO	0	-0.010	0.006	16.181	0.005	0.005	0.000	0.000	0.000	0.000
210	A	266	ASN	0	-0.014	-0.019	14.449	0.009	0.009	0.000	0.000	0.000	0.000
211	A	267	SER	0	0.028	-0.027	12.870	0.022	0.022	0.000	0.000	0.000	0.000
212	A	268	PRO	0	0.045	0.025	14.555	0.010	0.010	0.000	0.000	0.000	0.000
213	A	269	SER	0	-0.021	-0.032	9.319	0.025	0.025	0.000	0.000	0.000	0.000
214	A	270	ALA	0	-0.029	0.008	10.883	0.060	0.060	0.000	0.000	0.000	0.000
215	A	271	LEU	0	0.004	-0.002	12.197	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	272	PHE	0	-0.074	-0.049	11.229	-0.082	-0.082	0.000	0.000	0.000	0.000
217	A	273	GLY	0	0.018	0.020	9.645	0.095	0.095	0.000	0.000	0.000	0.000
218	A	274	SER	0	-0.021	-0.020	6.649	0.341	0.341	0.000	0.000	0.000	0.000
219	A	275	GLY	0	0.046	0.030	5.137	0.424	0.424	0.000	0.000	0.000	0.000
220	A	276	ILE	0	-0.057	-0.015	5.747	-0.554	-0.554	0.000	0.000	0.000	0.000
221	A	277	THR	0	-0.027	-0.011	7.995	0.060	0.060	0.000	0.000	0.000	0.000
222	A	278	PRO	0	0.066	0.010	9.485	0.005	0.005	0.000	0.000	0.000	0.000
223	A	279	THR	0	0.012	0.010	12.489	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	280	ASP	-1	-0.829	-0.927	11.524	0.225	0.225	0.000	0.000	0.000	0.000
225	A	281	LEU	0	0.013	-0.001	13.879	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	282	ILE	0	-0.004	0.003	16.324	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	283	ASN	0	0.004	0.007	17.776	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	284	ARG	1	0.885	0.959	14.970	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	285	GLY	0	-0.022	-0.013	20.806	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	286	VAL	0	0.015	0.011	18.732	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	287	ASN	0	0.013	0.021	20.061	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	288	SER	0	0.061	0.024	22.395	0.004	0.004	0.000	0.000	0.000	0.000
233	A	289	LYS	1	0.951	0.979	25.151	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	290	THR	0	-0.039	-0.007	24.562	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	291	PRO	0	0.033	0.037	23.097	0.007	0.007	0.000	0.000	0.000	0.000
236	A	292	PRO	0	-0.016	-0.004	19.228	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	293	VAL	0	-0.001	-0.023	22.134	0.003	0.003	0.000	0.000	0.000	0.000
238	A	294	TYR	0	-0.030	-0.052	20.979	0.001	0.001	0.000	0.000	0.000	0.000
239	A	295	VAL	0	-0.033	-0.013	23.102	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	296	SER	0	-0.041	-0.002	25.018	0.002	0.002	0.000	0.000	0.000	0.000
241	A	297	ASN	0	0.045	0.001	26.250	0.003	0.003	0.000	0.000	0.000	0.000
242	A	298	VAL	0	0.016	0.011	28.556	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	299	SER	0	-0.020	-0.040	31.223	0.000	0.000	0.000	0.000	0.000	0.000
244	A	300	TYR	0	0.022	0.013	30.474	0.000	0.000	0.000	0.000	0.000	0.000
245	A	301	GLY	0	0.001	-0.007	36.559	0.000	0.000	0.000	0.000	0.000	0.000
246	A	302	ARG	1	0.865	0.972	40.297	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	303	ALA	0	0.045	0.019	42.155	0.001	0.001	0.000	0.000	0.000	0.000
248	A	304	MET	0	-0.038	-0.007	44.011	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	305	TYR	0	0.024	0.023	42.678	0.001	0.001	0.000	0.000	0.000	0.000
250	A	306	VAL	0	-0.001	-0.011	48.721	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	307	LYS	1	0.868	0.946	52.508	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	308	PHE	0	-0.001	-0.004	54.897	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	309	GLU	-1	-0.879	-0.935	58.655	0.012	0.012	0.000	0.000	0.000	0.000
254	A	310	THR	0	-0.038	-0.034	61.618	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	311	THR	0	0.065	0.032	64.521	0.000	0.000	0.000	0.000	0.000	0.000
256	A	312	SER	0	-0.018	0.000	67.615	0.000	0.000	0.000	0.000	0.000	0.000
257	A	313	LYS	1	0.909	0.921	66.918	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	314	SER	0	-0.033	-0.001	66.696	0.000	0.000	0.000	0.000	0.000	0.000
259	A	315	THR	0	0.044	0.010	63.790	0.000	0.000	0.000	0.000	0.000	0.000
260	A	316	LYS	1	0.964	0.974	62.996	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	317	VAL	0	0.006	0.010	60.826	0.000	0.000	0.000	0.000	0.000	0.000
262	A	318	GLN	0	0.048	0.018	54.851	0.000	0.000	0.000	0.000	0.000	0.000
263	A	319	ALA	0	0.042	0.033	58.250	0.000	0.000	0.000	0.000	0.000	0.000
264	A	320	ALA	0	-0.018	-0.007	60.298	0.000	0.000	0.000	0.000	0.000	0.000
265	A	321	ILE	0	-0.043	-0.018	55.436	0.000	0.000	0.000	0.000	0.000	0.000
266	A	322	ASP	-1	-0.815	-0.917	55.681	0.021	0.021	0.000	0.000	0.000	0.000
267	A	323	ALA	0	-0.043	-0.016	56.770	0.000	0.000	0.000	0.000	0.000	0.000
268	A	324	VAL	0	-0.059	-0.041	57.497	0.000	0.000	0.000	0.000	0.000	0.000
269	A	325	VAL	0	-0.050	-0.013	51.912	0.000	0.000	0.000	0.000	0.000	0.000
270	A	326	LYS	1	0.854	0.946	54.852	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	337	GLU	-1	-0.868	-0.946	62.228	0.017	0.017	0.000	0.000	0.000	0.000
272	A	338	ASN	0	-0.008	0.000	64.701	0.000	0.000	0.000	0.000	0.000	0.000
273	A	339	ILE	0	0.055	0.009	65.281	0.000	0.000	0.000	0.000	0.000	0.000
274	A	340	LEU	0	0.004	0.014	66.526	0.000	0.000	0.000	0.000	0.000	0.000
275	A	341	LYS	1	0.901	0.934	65.845	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	342	ASN	0	0.045	0.043	66.650	0.000	0.000	0.000	0.000	0.000	0.000
277	A	343	THR	0	-0.032	-0.029	62.967	0.000	0.000	0.000	0.000	0.000	0.000
278	A	344	LYS	1	0.977	1.002	62.829	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	345	ILE	0	0.023	0.018	57.208	0.001	0.001	0.000	0.000	0.000	0.000
280	A	346	CYS	0	-0.032	-0.012	55.656	0.000	0.000	0.000	0.000	0.000	0.000
281	A	347	ALA	0	0.030	0.027	52.290	0.001	0.001	0.000	0.000	0.000	0.000
282	A	348	VAL	0	0.025	0.000	47.388	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	349	VAL	0	-0.025	-0.014	46.814	0.001	0.001	0.000	0.000	0.000	0.000
284	A	350	LEU	0	0.022	0.008	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	351	GLY	0	0.070	0.028	42.139	0.001	0.001	0.000	0.000	0.000	0.000
286	A	352	GLY	0	-0.076	-0.032	42.967	0.000	0.000	0.000	0.000	0.000	0.000
287	A	353	ASN	0	0.040	0.008	45.029	0.000	0.000	0.000	0.000	0.000	0.000
288	A	354	PRO	0	0.001	-0.002	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	355	GLY	0	0.060	0.049	47.739	0.000	0.000	0.000	0.000	0.000	0.000
290	A	356	GLU	-1	-0.890	-0.948	51.237	0.010	0.010	0.000	0.000	0.000	0.000
291	A	357	ALA	0	-0.063	-0.038	48.979	0.001	0.001	0.000	0.000	0.000	0.000
292	A	358	SER	0	-0.027	-0.009	49.400	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	359	LYS	1	0.919	0.967	50.453	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	360	VAL	0	0.049	0.026	52.305	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	362	THR	0	0.004	-0.011	58.391	0.000	0.000	0.000	0.000	0.000	0.000
296	A	363	GLY	0	0.038	0.012	59.972	0.000	0.000	0.000	0.000	0.000	0.000
297	A	364	ASN	0	-0.046	-0.037	62.001	0.000	0.000	0.000	0.000	0.000	0.000
298	A	365	ILE	0	0.038	0.019	59.735	0.000	0.000	0.000	0.000	0.000	0.000
299	A	366	ASP	-1	-0.866	-0.926	60.035	0.013	0.013	0.000	0.000	0.000	0.000
300	A	367	THR	0	0.029	0.016	59.711	0.000	0.000	0.000	0.000	0.000	0.000
301	A	368	LEU	0	-0.044	-0.005	54.827	0.000	0.000	0.000	0.000	0.000	0.000
302	A	369	LYS	1	0.989	0.976	55.721	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	370	ASP	-1	-0.810	-0.914	55.957	0.014	0.014	0.000	0.000	0.000	0.000
304	A	371	LEU	0	0.006	0.025	52.073	0.001	0.001	0.000	0.000	0.000	0.000
305	A	372	ILE	0	-0.072	-0.041	51.165	0.001	0.001	0.000	0.000	0.000	0.000
306	A	373	GLN	0	-0.003	-0.008	51.236	0.000	0.000	0.000	0.000	0.000	0.000
307	A	374	LYS	1	0.895	0.972	49.041	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	375	GLY	0	-0.063	-0.065	48.195	0.000	0.000	0.000	0.000	0.000	0.000
309	A	376	SER	0	-0.021	-0.031	47.139	0.002	0.002	0.000	0.000	0.000	0.000
310	A	377	ASN	0	0.010	-0.003	46.480	0.002	0.002	0.000	0.000	0.000	0.000
311	A	378	PHE	0	-0.013	0.007	38.898	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	379	SER	0	0.000	-0.003	44.330	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	380	ALA	0	0.011	0.009	42.478	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	381	GLN	0	0.012	0.008	43.421	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	382	SER	0	0.006	-0.004	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	383	PRO	0	-0.005	0.006	35.630	0.002	0.002	0.000	0.000	0.000	0.000
317	A	384	ALA	0	-0.024	-0.004	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	385	VAL	0	0.045	0.017	36.285	0.001	0.001	0.000	0.000	0.000	0.000
319	A	386	PRO	0	-0.026	-0.011	33.071	0.001	0.001	0.000	0.000	0.000	0.000
320	A	387	ILE	0	-0.013	-0.009	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	388	SER	0	-0.007	-0.033	35.852	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	389	TYR	0	-0.013	0.002	30.174	0.003	0.003	0.000	0.000	0.000	0.000
323	A	390	THR	0	-0.003	0.004	30.128	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	391	THR	0	0.021	0.019	27.560	0.004	0.004	0.000	0.000	0.000	0.000
325	A	392	SER	0	0.057	0.020	25.125	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	393	PHE	0	0.012	-0.002	24.526	0.004	0.004	0.000	0.000	0.000	0.000
327	A	394	VAL	0	0.005	0.002	17.777	0.005	0.005	0.000	0.000	0.000	0.000
328	A	395	LYS	1	0.895	0.967	19.919	-0.091	-0.091	0.000	0.000	0.000	0.000
329	A	396	ASP	-1	-0.842	-0.912	21.022	0.120	0.120	0.000	0.000	0.000	0.000
330	A	397	ASN	0	0.003	0.049	20.130	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	398	SER	0	-0.020	-0.024	24.065	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	399	ILE	0	-0.002	-0.012	27.606	0.001	0.001	0.000	0.000	0.000	0.000
333	A	400	ALA	0	-0.018	0.002	29.028	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	401	THR	0	-0.063	-0.041	30.902	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	402	ILE	0	0.020	0.011	33.228	0.001	0.001	0.000	0.000	0.000	0.000
336	A	403	GLN	0	-0.028	-0.017	36.237	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	404	ASN	0	0.006	0.015	39.573	0.001	0.001	0.000	0.000	0.000	0.000
338	A	405	ASN	0	0.029	-0.006	42.111	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	406	THR	0	-0.006	-0.002	45.064	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	407	ASP	-1	-0.835	-0.911	48.063	0.021	0.021	0.000	0.000	0.000	0.000
341	A	408	TYR	0	-0.070	-0.045	51.819	0.000	0.000	0.000	0.000	0.000	0.000
342	A	409	ILE	0	0.029	0.014	54.451	0.000	0.000	0.000	0.000	0.000	0.000
343	A	410	GLU	-1	-0.871	-0.935	58.004	0.018	0.018	0.000	0.000	0.000	0.000
344	A	411	THR	0	0.014	-0.002	59.470	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	412	LYS	1	0.930	0.982	61.661	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	413	VAL	0	0.015	0.012	64.655	0.000	0.000	0.000	0.000	0.000	0.000
347	A	414	THR	0	-0.048	-0.023	67.857	0.001	0.001	0.000	0.000	0.000	0.000
348	A	415	SER	0	0.035	0.032	70.289	0.000	0.000	0.000	0.000	0.000	0.000
349	A	416	TYR	0	-0.043	-0.009	72.550	0.000	0.000	0.000	0.000	0.000	0.000
350	A	417	LYS	1	0.932	0.968	74.038	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	418	ASP	-1	-0.828	-0.917	79.296	0.009	0.009	0.000	0.000	0.000	0.000
352	A	419	GLY	0	-0.018	-0.015	82.883	0.000	0.000	0.000	0.000	0.000	0.000
353	A	420	ALA	0	-0.046	-0.026	84.107	0.000	0.000	0.000	0.000	0.000	0.000
354	A	421	LEU	0	-0.042	-0.007	86.509	0.000	0.000	0.000	0.000	0.000	0.000
355	A	422	THR	0	-0.039	-0.017	88.429	0.000	0.000	0.000	0.000	0.000	0.000
356	A	423	LEU	0	-0.034	-0.023	91.011	0.000	0.000	0.000	0.000	0.000	0.000
357	A	424	ASN	0	0.052	0.003	93.419	0.000	0.000	0.000	0.000	0.000	0.000
358	A	425	HIS	0	-0.066	-0.046	95.457	0.000	0.000	0.000	0.000	0.000	0.000
359	A	426	ASP	-1	-0.833	-0.903	98.183	0.007	0.007	0.000	0.000	0.000	0.000
360	A	427	GLY	0	-0.003	-0.019	100.219	0.000	0.000	0.000	0.000	0.000	0.000
361	A	428	ALA	0	-0.042	-0.004	101.599	0.000	0.000	0.000	0.000	0.000	0.000
362	A	429	PHE	0	0.000	-0.005	100.560	0.000	0.000	0.000	0.000	0.000	0.000
363	A	430	VAL	0	0.030	0.033	102.351	0.000	0.000	0.000	0.000	0.000	0.000
364	A	431	ALA	0	0.023	0.025	98.034	0.000	0.000	0.000	0.000	0.000	0.000
365	A	432	ARG	1	0.884	0.950	98.244	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	433	PHE	0	-0.010	0.003	94.377	0.000	0.000	0.000	0.000	0.000	0.000
367	A	434	TYR	0	-0.008	-0.034	92.546	0.000	0.000	0.000	0.000	0.000	0.000
368	A	435	VAL	0	0.034	0.022	88.817	0.000	0.000	0.000	0.000	0.000	0.000
369	A	436	TYR	0	-0.008	-0.032	87.389	0.000	0.000	0.000	0.000	0.000	0.000
370	A	437	TRP	0	-0.069	-0.036	84.614	0.000	0.000	0.000	0.000	0.000	0.000
371	A	438	GLU	-1	-0.887	-0.939	81.296	0.010	0.010	0.000	0.000	0.000	0.000
372	A	439	GLU	-1	-0.888	-0.937	83.054	0.008	0.008	0.000	0.000	0.000	0.000
373	A	440	LEU	0	-0.038	-0.016	77.126	0.000	0.000	0.000	0.000	0.000	0.000
374	A	441	GLY	0	-0.009	-0.014	81.348	0.000	0.000	0.000	0.000	0.000	0.000
375	A	442	HIS	0	0.048	0.049	77.624	0.000	0.000	0.000	0.000	0.000	0.000
376	A	443	ASP	-1	-0.829	-0.911	82.174	0.007	0.007	0.000	0.000	0.000	0.000
377	A	444	ALA	0	-0.019	-0.024	83.683	0.000	0.000	0.000	0.000	0.000	0.000
378	A	445	ASP	-1	-0.912	-0.945	80.631	0.007	0.007	0.000	0.000	0.000	0.000
379	A	446	GLY	0	-0.058	-0.029	79.410	0.000	0.000	0.000	0.000	0.000	0.000
380	A	447	TYR	0	-0.057	-0.019	75.244	0.000	0.000	0.000	0.000	0.000	0.000
381	A	448	GLU	-1	-0.878	-0.950	74.419	0.010	0.010	0.000	0.000	0.000	0.000
382	A	449	THR	0	-0.085	-0.045	78.316	0.000	0.000	0.000	0.000	0.000	0.000
383	A	450	ILE	0	0.022	-0.012	78.458	0.000	0.000	0.000	0.000	0.000	0.000
384	A	451	ARG	1	0.928	0.972	82.560	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	452	SER	0	0.008	0.010	85.946	0.000	0.000	0.000	0.000	0.000	0.000
386	A	453	ARG	1	0.940	0.971	86.907	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	454	SER	0	0.015	-0.003	88.967	0.000	0.000	0.000	0.000	0.000	0.000
388	A	455	TRP	0	-0.002	0.013	91.641	0.000	0.000	0.000	0.000	0.000	0.000
389	A	456	SER	0	0.042	0.014	93.826	0.000	0.000	0.000	0.000	0.000	0.000
390	A	457	GLY	0	0.001	-0.009	97.113	0.000	0.000	0.000	0.000	0.000	0.000
391	A	458	ASN	0	0.011	0.038	92.793	0.000	0.000	0.000	0.000	0.000	0.000
392	A	459	GLY	0	0.011	0.013	96.959	0.000	0.000	0.000	0.000	0.000	0.000
393	A	460	TYR	0	-0.026	-0.027	99.286	0.000	0.000	0.000	0.000	0.000	0.000
394	A	461	ASN	0	-0.001	-0.011	101.101	0.000	0.000	0.000	0.000	0.000	0.000
395	A	462	ARG	1	0.840	0.935	99.474	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	463	GLY	0	0.035	0.004	102.730	0.000	0.000	0.000	0.000	0.000	0.000
397	A	464	ALA	0	0.001	0.016	102.845	0.000	0.000	0.000	0.000	0.000	0.000
398	A	465	HIS	0	0.032	0.023	102.584	0.000	0.000	0.000	0.000	0.000	0.000
399	A	466	TYR	0	-0.006	-0.001	97.744	0.000	0.000	0.000	0.000	0.000	0.000
400	A	467	SER	0	0.018	0.001	96.584	0.000	0.000	0.000	0.000	0.000	0.000
401	A	468	THR	0	-0.013	-0.002	95.714	0.000	0.000	0.000	0.000	0.000	0.000
402	A	469	THR	0	0.005	0.005	92.179	0.000	0.000	0.000	0.000	0.000	0.000
403	A	470	LEU	0	-0.030	-0.005	90.299	0.000	0.000	0.000	0.000	0.000	0.000
404	A	471	ARG	1	0.983	0.983	88.990	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	472	PHE	0	0.013	0.020	85.154	0.000	0.000	0.000	0.000	0.000	0.000
406	A	473	LYS	1	1.030	1.001	84.319	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	474	GLY	0	0.077	0.030	80.304	0.000	0.000	0.000	0.000	0.000	0.000
408	A	475	ASN	0	-0.053	-0.024	79.343	0.000	0.000	0.000	0.000	0.000	0.000
409	A	476	VAL	0	-0.015	-0.006	80.437	0.000	0.000	0.000	0.000	0.000	0.000
410	A	477	ARG	1	0.966	0.983	73.088	-0.011	-0.011	0.000	0.000	0.000	0.000
411	A	478	ASN	0	-0.038	-0.031	77.537	0.000	0.000	0.000	0.000	0.000	0.000
412	A	479	ILE	0	0.045	0.027	80.402	0.000	0.000	0.000	0.000	0.000	0.000
413	A	480	ARG	1	0.909	0.949	82.842	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	481	VAL	0	0.028	0.009	85.143	0.000	0.000	0.000	0.000	0.000	0.000
415	A	482	LYS	1	0.910	0.957	87.744	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	483	VAL	0	0.033	0.025	90.271	0.000	0.000	0.000	0.000	0.000	0.000
417	A	484	LEU	0	0.032	-0.031	92.923	0.000	0.000	0.000	0.000	0.000	0.000
418	A	485	GLY	0	0.025	0.021	95.652	0.000	0.000	0.000	0.000	0.000	0.000
419	A	486	ALA	0	0.020	0.011	98.873	0.000	0.000	0.000	0.000	0.000	0.000
420	A	487	THR	0	-0.046	-0.026	99.798	0.000	0.000	0.000	0.000	0.000	0.000
421	A	488	GLY	0	0.022	0.015	102.216	0.000	0.000	0.000	0.000	0.000	0.000
422	A	489	LEU	0	-0.021	-0.038	104.268	0.000	0.000	0.000	0.000	0.000	0.000
423	A	490	ALA	0	0.022	0.030	106.674	0.000	0.000	0.000	0.000	0.000	0.000
424	A	491	TRP	0	-0.020	-0.012	107.877	0.000	0.000	0.000	0.000	0.000	0.000
425	A	492	GLU	-1	-0.913	-0.935	104.801	0.007	0.007	0.000	0.000	0.000	0.000
426	A	493	PRO	0	-0.013	-0.008	101.258	0.000	0.000	0.000	0.000	0.000	0.000
427	A	494	TRP	0	0.042	-0.003	98.543	0.000	0.000	0.000	0.000	0.000	0.000
428	A	495	ARG	1	0.954	0.982	95.329	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	496	LEU	0	-0.043	-0.008	89.896	0.000	0.000	0.000	0.000	0.000	0.000
430	A	497	ILE	0	0.013	0.022	92.308	0.000	0.000	0.000	0.000	0.000	0.000
431	A	498	TYR	0	-0.058	-0.042	84.276	0.000	0.000	0.000	0.000	0.000	0.000
432	A	499	SER	0	0.015	-0.001	85.295	0.000	0.000	0.000	0.000	0.000	0.000
433	A	500	LYS	1	0.921	0.977	80.006	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	501	ASN	0	-0.025	-0.029	80.324	0.000	0.000	0.000	0.000	0.000	0.000
435	A	502	ASP	-1	-0.883	-0.920	76.893	0.012	0.012	0.000	0.000	0.000	0.000
436	A	503	LEU	0	-0.003	0.014	78.258	0.000	0.000	0.000	0.000	0.000	0.000
437	A	504	PRO	0	0.007	-0.002	76.166	0.000	0.000	0.000	0.000	0.000	0.000
438	A	505	LEU	0	0.026	0.019	78.391	0.000	0.000	0.000	0.000	0.000	0.000
439	A	506	VAL	0	-0.050	-0.023	78.953	0.000	0.000	0.000	0.000	0.000	0.000
440	A	507	PRO	0	0.004	-0.011	79.711	0.000	0.000	0.000	0.000	0.000	0.000
441	A	508	GLN	0	0.018	0.010	82.768	0.000	0.000	0.000	0.000	0.000	0.000
442	A	509	ARG	1	0.867	0.950	79.854	-0.010	-0.010	0.000	0.000	0.000	0.000
443	A	510	ASN	0	0.009	-0.002	85.699	0.000	0.000	0.000	0.000	0.000	0.000
444	A	511	ILE	0	0.005	0.008	87.428	0.000	0.000	0.000	0.000	0.000	0.000
445	A	512	SER	0	0.048	0.019	90.058	0.000	0.000	0.000	0.000	0.000	0.000
446	A	513	THR	0	-0.094	-0.061	92.591	0.000	0.000	0.000	0.000	0.000	0.000
447	A	514	TRP	0	0.046	0.038	92.238	0.000	0.000	0.000	0.000	0.000	0.000
448	A	515	GLY	0	0.024	0.013	97.074	0.000	0.000	0.000	0.000	0.000	0.000
449	A	516	THR	0	0.006	-0.021	98.982	0.000	0.000	0.000	0.000	0.000	0.000
450	A	517	THR	0	0.041	0.014	99.905	0.000	0.000	0.000	0.000	0.000	0.000
451	A	518	LEU	0	-0.021	-0.003	99.774	0.000	0.000	0.000	0.000	0.000	0.000
452	A	519	HIS	0	-0.025	-0.014	94.963	0.000	0.000	0.000	0.000	0.000	0.000
453	A	520	PRO	0	-0.022	-0.002	95.572	0.000	0.000	0.000	0.000	0.000	0.000
454	A	521	GLN	0	0.041	0.040	90.410	0.000	0.000	0.000	0.000	0.000	0.000
455	A	522	PHE	0	-0.045	-0.050	87.653	0.000	0.000	0.000	0.000	0.000	0.000
456	A	523	GLU	-1	-0.884	-0.933	88.011	0.009	0.009	0.000	0.000	0.000	0.000
457	A	524	ASP	-1	-0.847	-0.915	84.274	0.010	0.010	0.000	0.000	0.000	0.000
458	A	525	LYS	1	0.995	1.010	84.515	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	526	VAL	0	-0.014	-0.027	80.043	0.000	0.000	0.000	0.000	0.000	0.000
460	A	527	VAL	0	-0.016	0.005	81.974	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:57:SER)