FMO DATABASE

FMODB ID: 4921N

Calculation Name: 5T94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T94

Chain ID: A

ChEMBL ID:

UniProt ID: Q02821

Base Structure: X-ray

Registration Date: 2023-09-20

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	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8510358.239025
FMO2-HF: Nuclear repulsion	8333264.9744
FMO2-HF: Total energy	-177093.264625
FMO2-MP2: Total energy	-177607.02661

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.04	1.896	-0.016	-0.937	-0.903	0.004

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.012

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	4	ARG	1	0.968	0.995	3.757	0.393	2.249	-0.016	-0.937	-0.903	0.004
4	A	5	THR	0	0.013	-0.007	6.127	-0.101	-0.101	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.012	0.024	9.277	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	16	HIS	0	0.057	0.013	23.426	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.948	0.985	27.120	-0.134	-0.134	0.000	0.000	0.000	0.000
8	A	18	ALA	0	0.009	0.009	29.612	0.004	0.004	0.000	0.000	0.000	0.000
9	A	19	LYS	1	0.970	0.973	28.888	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.956	0.977	32.145	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	21	MET	0	0.028	-0.003	35.919	0.000	0.000	0.000	0.000	0.000	0.000
12	A	22	SER	0	0.003	0.024	38.683	0.001	0.001	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.997	0.998	42.460	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.025	-0.016	44.534	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	25	HIS	0	0.063	0.038	47.145	0.002	0.002	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.029	0.018	46.213	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	SER	0	-0.051	-0.028	47.384	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	28	HIS	0	0.003	-0.019	48.764	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	29	ILE	0	-0.060	-0.001	49.776	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	30	ILE	0	-0.043	-0.027	53.079	0.001	0.001	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.054	-0.041	55.932	0.000	0.000	0.000	0.000	0.000	0.000
22	A	32	ALA	0	0.061	0.024	53.221	0.001	0.001	0.000	0.000	0.000	0.000
23	A	33	GLN	0	0.033	-0.002	55.103	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.958	-0.990	51.702	0.039	0.039	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.916	-0.951	55.991	0.034	0.034	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.031	-0.069	58.296	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	LYS	1	0.941	0.975	55.628	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	38	HIS	0	-0.027	-0.006	60.016	0.000	0.000	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.040	-0.009	61.846	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	40	TYR	0	0.007	0.009	64.037	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.043	-0.013	60.571	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	SER	0	0.011	0.019	63.633	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	VAL	0	-0.007	-0.008	60.303	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	GLN	0	-0.028	-0.018	62.170	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	PRO	0	0.010	0.001	64.430	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.058	-0.012	67.450	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.862	-0.919	70.882	0.022	0.022	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.005	-0.004	72.459	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.011	-0.005	76.162	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.025	-0.009	79.632	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	TRP	0	-0.100	-0.047	80.399	0.000	0.000	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.089	0.036	84.985	0.000	0.000	0.000	0.000	0.000	0.000
43	A	53	THR	0	0.009	-0.002	87.725	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	GLY	0	-0.038	-0.009	87.214	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.088	-0.072	88.046	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	MET	0	0.001	-0.001	86.968	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.025	-0.012	84.636	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.745	-0.871	82.900	0.015	0.015	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.043	-0.019	82.082	0.001	0.001	0.000	0.000	0.000	0.000
50	A	60	GLY	0	0.014	0.023	81.103	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.007	-0.012	81.625	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.010	0.003	84.298	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.039	0.016	85.880	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.003	-0.010	88.778	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	ALA	0	0.093	0.022	91.203	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.924	0.966	92.532	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	67	ASN	0	-0.046	-0.029	87.981	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.976	1.014	88.854	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.876	-0.928	90.453	0.013	0.013	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.073	-0.034	87.136	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.945	0.988	88.985	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.882	0.951	87.932	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.018	0.020	82.449	0.000	0.000	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.956	0.991	84.029	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.025	0.014	78.369	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.024	-0.010	78.384	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.013	-0.007	78.418	0.001	0.001	0.000	0.000	0.000	0.000
68	A	78	PHE	0	-0.009	-0.010	78.373	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.076	-0.026	73.526	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	PRO	0	0.010	0.020	73.560	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	ARG	1	1.011	0.989	70.269	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.934	-0.966	69.756	0.024	0.024	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.967	-0.991	69.023	0.023	0.023	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.052	-0.017	69.003	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.857	0.940	64.282	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.044	0.017	67.195	0.001	0.001	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.027	0.000	63.409	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.001	-0.038	66.210	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	PHE	0	-0.010	-0.017	68.118	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.049	-0.002	70.672	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	VAL	0	-0.025	-0.017	72.560	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.029	0.022	76.346	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.033	0.019	77.882	0.000	0.000	0.000	0.000	0.000	0.000
84	A	94	MET	0	-0.020	-0.030	81.361	0.000	0.000	0.000	0.000	0.000	0.000
85	A	95	HIS	0	-0.015	-0.011	75.720	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	THR	0	-0.029	0.014	76.002	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.004	-0.006	71.053	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.040	0.005	70.378	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.002	0.017	63.692	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.774	-0.884	65.265	0.026	0.026	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.879	-0.958	61.079	0.032	0.032	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.959	-0.964	59.753	0.034	0.034	0.000	0.000	0.000	0.000
93	A	103	SER	0	-0.076	-0.032	60.549	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	ASN	0	-0.008	-0.017	62.580	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.000	0.000	65.774	0.000	0.000	0.000	0.000	0.000	0.000
96	A	106	TRP	0	0.005	-0.006	68.391	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	107	SER	0	-0.028	-0.026	71.949	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	TRP	0	-0.032	-0.030	75.044	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.077	0.030	78.778	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	CYS	0	0.017	0.039	81.526	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	ASN	0	-0.021	-0.030	78.957	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.843	-0.921	81.958	0.014	0.014	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.115	-0.062	80.323	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLY	0	-0.008	-0.016	78.231	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ALA	0	0.073	0.037	76.455	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.003	0.025	75.611	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	GLY	0	-0.032	-0.002	73.030	0.001	0.001	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.962	0.970	73.056	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.944	-0.987	75.434	0.015	0.015	0.000	0.000	0.000	0.000
110	A	120	THR	0	-0.030	-0.003	78.411	0.000	0.000	0.000	0.000	0.000	0.000
111	A	121	SER	0	-0.042	0.003	81.772	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	ASN	0	0.031	0.012	83.282	0.000	0.000	0.000	0.000	0.000	0.000
113	A	141	GLY	0	-0.043	-0.037	93.180	0.000	0.000	0.000	0.000	0.000	0.000
114	A	142	ASP	-1	-0.945	-0.959	93.712	0.012	0.012	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.087	-0.022	87.747	0.000	0.000	0.000	0.000	0.000	0.000
116	A	144	ASN	0	0.085	0.034	85.877	0.000	0.000	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.879	-0.899	84.451	0.015	0.015	0.000	0.000	0.000	0.000
118	A	146	LEU	0	0.008	0.040	80.100	0.001	0.001	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.895	-0.952	81.116	0.015	0.015	0.000	0.000	0.000	0.000
120	A	148	SER	0	-0.052	-0.067	82.265	0.000	0.000	0.000	0.000	0.000	0.000
121	A	149	THR	0	-0.056	-0.069	81.154	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	PRO	0	-0.025	-0.005	76.457	0.000	0.000	0.000	0.000	0.000	0.000
123	A	151	ALA	0	0.011	-0.004	75.069	0.000	0.000	0.000	0.000	0.000	0.000
124	A	152	LYS	1	0.887	0.961	68.162	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	153	ILE	0	-0.009	0.014	69.296	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	PRO	0	-0.021	-0.015	69.033	0.001	0.001	0.000	0.000	0.000	0.000
127	A	155	ARG	1	0.935	0.948	59.457	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.963	-0.985	63.752	0.023	0.023	0.000	0.000	0.000	0.000
129	A	157	SER	0	-0.002	0.011	64.738	0.000	0.000	0.000	0.000	0.000	0.000
130	A	158	PHE	0	-0.029	-0.023	62.625	0.000	0.000	0.000	0.000	0.000	0.000
131	A	159	PRO	0	0.067	0.029	59.837	0.001	0.001	0.000	0.000	0.000	0.000
132	A	160	PRO	0	-0.009	-0.007	57.213	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	LEU	0	-0.049	-0.017	56.895	0.001	0.001	0.000	0.000	0.000	0.000
134	A	162	ALA	0	-0.049	-0.019	57.435	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	GLU	-1	-0.969	-0.973	52.989	0.034	0.034	0.000	0.000	0.000	0.000
136	A	164	GLY	0	-0.049	-0.008	52.659	0.002	0.002	0.000	0.000	0.000	0.000
137	A	165	HIS	0	-0.024	-0.012	51.753	0.001	0.001	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.966	0.972	54.097	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	167	VAL	0	0.009	0.010	58.302	0.000	0.000	0.000	0.000	0.000	0.000
140	A	168	VAL	0	-0.045	-0.029	57.689	0.001	0.001	0.000	0.000	0.000	0.000
141	A	169	GLN	0	0.027	0.011	61.004	0.000	0.000	0.000	0.000	0.000	0.000
142	A	170	LEU	0	-0.008	0.007	64.529	0.000	0.000	0.000	0.000	0.000	0.000
143	A	171	ALA	0	-0.006	-0.015	67.841	0.000	0.000	0.000	0.000	0.000	0.000
144	A	172	ALA	0	0.014	0.005	70.579	0.000	0.000	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.025	-0.013	74.154	0.000	0.000	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.800	-0.889	76.810	0.015	0.015	0.000	0.000	0.000	0.000
147	A	175	ASN	0	-0.036	-0.019	79.249	0.000	0.000	0.000	0.000	0.000	0.000
148	A	176	MET	0	-0.052	0.002	70.866	0.000	0.000	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.012	0.004	72.169	0.000	0.000	0.000	0.000	0.000	0.000
150	A	178	CYS	0	-0.046	-0.030	67.633	0.000	0.000	0.000	0.000	0.000	0.000
151	A	179	ALA	0	0.022	0.014	65.118	0.000	0.000	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.000	0.010	60.276	0.000	0.000	0.000	0.000	0.000	0.000
153	A	181	PHE	0	0.041	0.010	58.171	0.000	0.000	0.000	0.000	0.000	0.000
154	A	182	SER	0	0.013	0.000	54.480	0.000	0.000	0.000	0.000	0.000	0.000
155	A	183	ASN	0	-0.039	-0.015	53.585	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	GLY	0	-0.002	0.002	54.530	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.916	-0.955	56.602	0.027	0.027	0.000	0.000	0.000	0.000
158	A	186	VAL	0	0.024	0.000	59.106	0.000	0.000	0.000	0.000	0.000	0.000
159	A	187	TYR	0	0.032	0.007	60.980	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	188	ALA	0	0.012	0.003	65.450	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	TRP	0	-0.072	-0.036	68.055	0.000	0.000	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.057	0.049	72.511	0.000	0.000	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.116	-0.074	76.150	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	PHE	0	0.070	0.035	72.934	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	ARG	1	0.911	0.955	78.990	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	194	CYS	0	-0.073	-0.016	82.707	0.000	0.000	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.034	-0.029	84.430	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	GLU	-1	-0.881	-0.929	87.847	0.010	0.010	0.000	0.000	0.000	0.000
169	A	197	GLY	0	0.039	0.012	88.030	0.000	0.000	0.000	0.000	0.000	0.000
170	A	198	ILE	0	-0.038	-0.023	82.235	0.000	0.000	0.000	0.000	0.000	0.000
171	A	199	LEU	0	-0.072	-0.025	79.157	0.000	0.000	0.000	0.000	0.000	0.000
172	A	200	GLY	0	-0.032	-0.035	78.940	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	PHE	0	0.030	0.030	70.640	0.000	0.000	0.000	0.000	0.000	0.000
174	A	202	TYR	0	0.038	-0.014	67.507	0.001	0.001	0.000	0.000	0.000	0.000
175	A	203	GLN	0	-0.051	-0.019	69.227	0.000	0.000	0.000	0.000	0.000	0.000
176	A	204	ASP	-1	-0.943	-0.966	73.973	0.013	0.013	0.000	0.000	0.000	0.000
177	A	205	LYS	1	0.957	0.980	68.629	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	206	ILE	0	-0.032	-0.004	72.683	0.000	0.000	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.931	0.971	75.783	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	208	ILE	0	0.049	-0.006	78.158	0.000	0.000	0.000	0.000	0.000	0.000
181	A	209	GLN	0	-0.034	0.014	71.297	0.000	0.000	0.000	0.000	0.000	0.000
182	A	210	LYS	1	0.989	0.983	75.175	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	211	THR	0	0.009	0.012	70.288	0.000	0.000	0.000	0.000	0.000	0.000
184	A	212	PRO	0	-0.019	-0.003	67.816	0.000	0.000	0.000	0.000	0.000	0.000
185	A	213	TRP	0	0.019	0.010	67.525	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	LYS	1	0.894	0.961	58.528	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	215	VAL	0	-0.020	-0.010	64.598	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	216	PRO	0	-0.065	-0.021	62.238	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	THR	0	0.029	0.003	57.367	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	PHE	0	0.008	0.002	60.582	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	219	SER	0	-0.020	-0.019	58.842	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	LYS	1	0.896	0.952	51.410	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	221	TYR	0	-0.022	0.004	52.119	0.001	0.001	0.000	0.000	0.000	0.000
194	A	222	ASN	0	0.020	0.022	52.823	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	223	ILE	0	-0.025	-0.019	56.225	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.028	-0.038	57.179	0.001	0.001	0.000	0.000	0.000	0.000
197	A	225	GLN	0	0.039	0.026	59.811	0.000	0.000	0.000	0.000	0.000	0.000
198	A	226	LEU	0	-0.049	-0.030	63.531	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	227	ALA	0	0.030	0.005	66.887	0.000	0.000	0.000	0.000	0.000	0.000
200	A	228	PRO	0	-0.049	-0.019	70.347	0.000	0.000	0.000	0.000	0.000	0.000
201	A	229	GLY	0	0.088	0.052	73.234	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	LYS	1	0.887	0.938	76.725	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	231	ASP	-1	-0.813	-0.927	78.842	0.015	0.015	0.000	0.000	0.000	0.000
204	A	232	HIS	0	-0.051	-0.038	74.149	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.035	0.014	69.295	0.000	0.000	0.000	0.000	0.000	0.000
206	A	234	LEU	0	-0.052	-0.019	69.301	0.000	0.000	0.000	0.000	0.000	0.000
207	A	235	PHE	0	0.012	-0.010	64.334	0.000	0.000	0.000	0.000	0.000	0.000
208	A	236	LEU	0	0.051	0.030	61.734	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	237	ASP	-1	-0.727	-0.842	58.116	0.026	0.026	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.825	-0.939	52.730	0.035	0.035	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.953	-0.962	56.132	0.025	0.025	0.000	0.000	0.000	0.000
212	A	240	GLY	0	-0.015	-0.003	57.005	0.000	0.000	0.000	0.000	0.000	0.000
213	A	241	MET	0	-0.090	-0.047	60.467	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	242	VAL	0	0.009	0.009	62.529	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	PHE	0	-0.045	-0.036	61.555	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	244	ALA	0	0.004	0.008	67.127	0.000	0.000	0.000	0.000	0.000	0.000
217	A	245	TRP	0	-0.027	-0.015	69.147	0.000	0.000	0.000	0.000	0.000	0.000
218	A	246	GLY	0	0.070	0.036	72.081	0.000	0.000	0.000	0.000	0.000	0.000
219	A	247	ASN	0	0.015	-0.019	75.692	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	248	GLY	0	0.013	-0.008	78.268	0.000	0.000	0.000	0.000	0.000	0.000
221	A	249	GLN	0	-0.070	-0.029	79.472	0.000	0.000	0.000	0.000	0.000	0.000
222	A	250	GLN	0	0.044	0.029	82.202	0.000	0.000	0.000	0.000	0.000	0.000
223	A	251	ASN	0	-0.035	-0.034	79.344	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	GLN	0	0.159	0.078	77.045	0.000	0.000	0.000	0.000	0.000	0.000
225	A	253	LEU	0	-0.058	-0.027	73.980	0.000	0.000	0.000	0.000	0.000	0.000
226	A	254	GLY	0	0.074	0.048	73.435	0.000	0.000	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.896	0.945	72.692	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	256	LYS	1	0.969	0.983	76.053	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	257	VAL	0	-0.002	0.017	77.363	0.000	0.000	0.000	0.000	0.000	0.000
230	A	258	MET	0	-0.020	-0.007	79.757	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	GLU	-1	-0.828	-0.941	81.740	0.011	0.011	0.000	0.000	0.000	0.000
232	A	260	ARG	1	0.950	0.984	82.679	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	261	PHE	0	-0.004	-0.006	77.400	0.000	0.000	0.000	0.000	0.000	0.000
234	A	262	ARG	1	0.959	0.984	77.747	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	263	LEU	0	0.027	0.012	77.629	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	LYS	1	0.992	0.995	72.832	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.102	-0.048	72.907	0.000	0.000	0.000	0.000	0.000	0.000
238	A	266	LEU	0	-0.022	0.013	73.256	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	ASP	-1	-0.781	-0.898	68.487	0.017	0.017	0.000	0.000	0.000	0.000
240	A	268	PRO	0	0.010	0.005	66.222	0.000	0.000	0.000	0.000	0.000	0.000
241	A	269	ARG	1	0.837	0.919	66.819	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	270	PRO	0	0.019	0.020	64.866	0.000	0.000	0.000	0.000	0.000	0.000
243	A	271	PHE	0	-0.032	-0.020	67.443	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	GLY	0	-0.062	-0.029	67.387	0.000	0.000	0.000	0.000	0.000	0.000
245	A	273	LEU	0	0.001	0.022	67.425	0.000	0.000	0.000	0.000	0.000	0.000
246	A	274	ARG	1	0.996	0.978	62.286	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	275	HIS	0	-0.007	-0.003	59.245	0.000	0.000	0.000	0.000	0.000	0.000
248	A	276	VAL	0	0.009	0.003	62.032	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	LYS	1	0.921	0.964	57.144	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	278	TYR	0	0.046	0.063	62.692	0.001	0.001	0.000	0.000	0.000	0.000
251	A	279	ILE	0	-0.041	-0.011	65.552	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	280	ALA	0	0.024	0.006	68.368	0.000	0.000	0.000	0.000	0.000	0.000
253	A	281	SER	0	-0.024	-0.033	71.622	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	282	GLY	0	0.022	0.041	74.742	0.000	0.000	0.000	0.000	0.000	0.000
255	A	283	GLU	-1	-0.825	-0.903	77.910	0.015	0.015	0.000	0.000	0.000	0.000
256	A	284	ASN	0	-0.021	-0.034	80.073	0.000	0.000	0.000	0.000	0.000	0.000
257	A	285	HIS	0	-0.014	0.004	78.975	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	286	CYS	0	-0.032	-0.002	73.574	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	PHE	0	0.026	0.003	73.102	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ALA	0	-0.003	-0.006	68.394	0.001	0.001	0.000	0.000	0.000	0.000
261	A	289	LEU	0	-0.012	0.009	66.033	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	290	THR	0	-0.009	-0.054	64.978	0.001	0.001	0.000	0.000	0.000	0.000
263	A	291	LYS	1	0.974	0.983	57.125	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	292	ASP	-1	-0.941	-0.928	62.000	0.022	0.022	0.000	0.000	0.000	0.000
265	A	293	ASN	0	0.001	0.005	63.911	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	294	LYS	1	0.944	0.981	66.257	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.041	0.028	68.983	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	VAL	0	-0.040	-0.020	70.924	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	297	SER	0	0.021	0.013	73.369	0.000	0.000	0.000	0.000	0.000	0.000
270	A	298	TRP	0	-0.056	-0.055	71.126	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	GLY	0	0.033	0.032	77.642	0.000	0.000	0.000	0.000	0.000	0.000
272	A	300	LEU	0	-0.018	-0.021	79.934	0.000	0.000	0.000	0.000	0.000	0.000
273	A	301	ASN	0	0.032	0.011	83.030	0.001	0.001	0.000	0.000	0.000	0.000
274	A	302	GLN	0	0.016	0.002	85.007	0.000	0.000	0.000	0.000	0.000	0.000
275	A	303	PHE	0	-0.004	-0.008	87.519	0.000	0.000	0.000	0.000	0.000	0.000
276	A	304	GLY	0	0.056	0.026	85.873	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	GLN	0	0.119	0.075	82.686	0.000	0.000	0.000	0.000	0.000	0.000
278	A	306	CYS	0	-0.057	-0.013	80.044	0.001	0.001	0.000	0.000	0.000	0.000
279	A	307	GLY	0	0.045	0.021	79.655	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	VAL	0	-0.086	-0.055	78.751	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	SER	0	-0.022	-0.026	81.344	0.000	0.000	0.000	0.000	0.000	0.000
282	A	310	GLU	-1	-0.904	-0.956	84.833	0.012	0.012	0.000	0.000	0.000	0.000
283	A	311	ASP	-1	-0.871	-0.931	87.869	0.011	0.011	0.000	0.000	0.000	0.000
284	A	312	VAL	0	-0.030	-0.028	89.266	0.000	0.000	0.000	0.000	0.000	0.000
285	A	313	GLU	-1	-0.958	-0.982	90.834	0.010	0.010	0.000	0.000	0.000	0.000
286	A	314	ASP	-1	-0.941	-0.945	88.214	0.011	0.011	0.000	0.000	0.000	0.000
287	A	315	GLY	0	0.020	0.015	87.175	0.000	0.000	0.000	0.000	0.000	0.000
288	A	316	ALA	0	-0.011	-0.006	87.500	0.000	0.000	0.000	0.000	0.000	0.000
289	A	317	LEU	0	-0.090	-0.058	83.088	0.000	0.000	0.000	0.000	0.000	0.000
290	A	318	VAL	0	0.010	0.027	79.074	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.033	-0.021	79.631	0.000	0.000	0.000	0.000	0.000	0.000
292	A	320	LYS	1	0.941	0.960	74.533	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	321	PRO	0	-0.002	0.000	72.551	0.000	0.000	0.000	0.000	0.000	0.000
294	A	322	LYS	1	0.955	0.992	75.328	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	323	ARG	1	0.910	0.961	70.488	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	324	LEU	0	0.018	0.005	75.088	0.000	0.000	0.000	0.000	0.000	0.000
297	A	325	ALA	0	-0.046	-0.024	75.342	0.000	0.000	0.000	0.000	0.000	0.000
298	A	326	LEU	0	0.003	0.007	73.574	0.000	0.000	0.000	0.000	0.000	0.000
299	A	327	PRO	0	0.022	0.002	75.367	0.000	0.000	0.000	0.000	0.000	0.000
300	A	328	ASP	-1	-0.877	-0.935	71.660	0.018	0.018	0.000	0.000	0.000	0.000
301	A	329	ASN	0	-0.089	-0.043	70.404	0.000	0.000	0.000	0.000	0.000	0.000
302	A	330	VAL	0	-0.012	0.011	70.473	0.001	0.001	0.000	0.000	0.000	0.000
303	A	331	VAL	0	0.014	-0.001	65.241	0.000	0.000	0.000	0.000	0.000	0.000
304	A	332	ILE	0	-0.018	-0.017	68.445	0.000	0.000	0.000	0.000	0.000	0.000
305	A	333	ARG	1	0.938	0.983	67.299	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	334	SER	0	-0.008	-0.018	67.811	0.001	0.001	0.000	0.000	0.000	0.000
307	A	335	ILE	0	-0.043	-0.024	70.388	0.000	0.000	0.000	0.000	0.000	0.000
308	A	336	ALA	0	-0.012	0.014	73.267	0.000	0.000	0.000	0.000	0.000	0.000
309	A	337	ALA	0	-0.006	-0.011	75.917	0.000	0.000	0.000	0.000	0.000	0.000
310	A	338	GLY	0	0.093	0.067	78.908	0.000	0.000	0.000	0.000	0.000	0.000
311	A	339	GLU	-1	-0.946	-0.982	81.776	0.013	0.013	0.000	0.000	0.000	0.000
312	A	340	HIS	0	-0.015	-0.019	84.314	0.000	0.000	0.000	0.000	0.000	0.000
313	A	341	HIS	0	0.002	0.001	82.868	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	342	SER	0	-0.025	-0.036	78.903	0.000	0.000	0.000	0.000	0.000	0.000
315	A	343	LEU	0	-0.011	-0.004	78.352	0.000	0.000	0.000	0.000	0.000	0.000
316	A	344	ILE	0	0.000	-0.013	73.828	0.001	0.001	0.000	0.000	0.000	0.000
317	A	345	LEU	0	-0.014	0.013	72.115	0.000	0.000	0.000	0.000	0.000	0.000
318	A	346	SER	0	0.022	-0.002	71.498	0.001	0.001	0.000	0.000	0.000	0.000
319	A	347	GLN	0	-0.011	-0.028	65.882	0.001	0.001	0.000	0.000	0.000	0.000
320	A	348	ASP	-1	-0.900	-0.932	69.291	0.021	0.021	0.000	0.000	0.000	0.000
321	A	349	GLY	0	0.009	-0.001	71.554	0.000	0.000	0.000	0.000	0.000	0.000
322	A	350	ASP	-1	-0.890	-0.937	73.952	0.018	0.018	0.000	0.000	0.000	0.000
323	A	351	LEU	0	0.014	-0.003	75.702	0.000	0.000	0.000	0.000	0.000	0.000
324	A	352	TYR	0	0.000	-0.004	75.877	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	353	SER	0	-0.004	0.005	79.344	0.000	0.000	0.000	0.000	0.000	0.000
326	A	354	CYS	0	0.010	0.007	81.706	0.000	0.000	0.000	0.000	0.000	0.000
327	A	355	GLY	0	0.029	0.005	83.686	0.000	0.000	0.000	0.000	0.000	0.000
328	A	356	ARG	1	0.824	0.899	86.270	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	357	LEU	0	0.039	0.001	89.280	0.000	0.000	0.000	0.000	0.000	0.000
330	A	358	ASP	-1	-0.890	-0.915	91.943	0.011	0.011	0.000	0.000	0.000	0.000
331	A	359	MET	0	-0.019	0.005	91.268	0.000	0.000	0.000	0.000	0.000	0.000
332	A	360	PHE	0	0.016	0.012	91.189	0.000	0.000	0.000	0.000	0.000	0.000
333	A	361	GLU	-1	-0.717	-0.872	86.404	0.014	0.014	0.000	0.000	0.000	0.000
334	A	362	VAL	0	-0.046	-0.009	85.294	0.000	0.000	0.000	0.000	0.000	0.000
335	A	363	GLY	0	-0.002	0.008	85.550	0.000	0.000	0.000	0.000	0.000	0.000
336	A	364	ILE	0	-0.023	-0.024	86.141	0.000	0.000	0.000	0.000	0.000	0.000
337	A	365	PRO	0	0.008	0.007	89.134	0.000	0.000	0.000	0.000	0.000	0.000
338	A	366	LYS	1	0.934	0.944	92.557	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	367	ASP	-1	-0.959	-0.985	94.176	0.012	0.012	0.000	0.000	0.000	0.000
340	A	368	ASN	0	-0.035	-0.007	88.329	0.000	0.000	0.000	0.000	0.000	0.000
341	A	369	LEU	0	-0.035	-0.008	90.552	0.000	0.000	0.000	0.000	0.000	0.000
342	A	370	PRO	0	-0.015	-0.003	88.006	0.000	0.000	0.000	0.000	0.000	0.000
343	A	371	GLU	-1	-0.933	-0.976	90.619	0.011	0.011	0.000	0.000	0.000	0.000
344	A	372	TYR	0	0.014	0.009	85.345	0.000	0.000	0.000	0.000	0.000	0.000
345	A	373	THR	0	-0.121	-0.055	90.734	0.000	0.000	0.000	0.000	0.000	0.000
346	A	374	TYR	0	0.023	0.005	92.201	0.000	0.000	0.000	0.000	0.000	0.000
347	A	375	LYS	1	0.916	0.952	93.948	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	376	ASP	-1	-0.754	-0.862	97.669	0.010	0.010	0.000	0.000	0.000	0.000
349	A	377	VAL	0	0.010	-0.010	99.049	0.000	0.000	0.000	0.000	0.000	0.000
350	A	378	HIS	0	-0.050	-0.025	102.294	0.000	0.000	0.000	0.000	0.000	0.000
351	A	379	GLY	0	0.000	0.018	102.000	0.000	0.000	0.000	0.000	0.000	0.000
352	A	380	LYS	1	0.899	0.950	98.793	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	381	ALA	0	-0.001	-0.005	95.125	0.000	0.000	0.000	0.000	0.000	0.000
354	A	382	ARG	1	0.795	0.869	94.556	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	383	ALA	0	0.012	-0.002	89.434	0.000	0.000	0.000	0.000	0.000	0.000
356	A	384	VAL	0	-0.007	0.031	86.847	0.000	0.000	0.000	0.000	0.000	0.000
357	A	385	PRO	0	0.048	0.013	86.352	0.000	0.000	0.000	0.000	0.000	0.000
358	A	386	LEU	0	0.022	0.023	82.785	0.000	0.000	0.000	0.000	0.000	0.000
359	A	387	PRO	0	-0.055	-0.026	78.791	0.000	0.000	0.000	0.000	0.000	0.000
360	A	388	THR	0	0.039	0.027	81.265	0.000	0.000	0.000	0.000	0.000	0.000
361	A	389	LYS	1	0.903	0.975	79.358	-0.017	-0.017	0.000	0.000	0.000	0.000
362	A	390	LEU	0	-0.012	0.001	81.638	0.000	0.000	0.000	0.000	0.000	0.000
363	A	391	ASN	0	-0.031	-0.029	82.447	0.001	0.001	0.000	0.000	0.000	0.000
364	A	392	ASN	0	-0.019	-0.016	84.866	0.000	0.000	0.000	0.000	0.000	0.000
365	A	393	VAL	0	0.032	0.036	81.248	0.000	0.000	0.000	0.000	0.000	0.000
366	A	394	PRO	0	-0.017	-0.007	79.444	0.000	0.000	0.000	0.000	0.000	0.000
367	A	395	LYS	1	0.868	0.945	74.808	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	396	PHE	0	0.045	0.013	75.693	0.000	0.000	0.000	0.000	0.000	0.000
369	A	397	LYS	1	0.894	0.956	70.197	-0.023	-0.023	0.000	0.000	0.000	0.000
370	A	398	SER	0	-0.042	-0.034	70.880	0.001	0.001	0.000	0.000	0.000	0.000
371	A	399	VAL	0	0.015	-0.006	73.042	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	400	ALA	0	-0.015	0.000	74.882	0.000	0.000	0.000	0.000	0.000	0.000
373	A	401	ALA	0	0.015	-0.005	77.145	0.000	0.000	0.000	0.000	0.000	0.000
374	A	402	GLY	0	0.030	0.029	79.723	0.000	0.000	0.000	0.000	0.000	0.000
375	A	403	SER	0	-0.034	-0.034	82.223	0.000	0.000	0.000	0.000	0.000	0.000
376	A	404	HIS	1	0.800	0.883	84.890	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	405	HIS	0	0.005	0.019	83.434	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	406	SER	0	0.039	0.029	81.699	0.000	0.000	0.000	0.000	0.000	0.000
379	A	407	VAL	0	0.013	-0.005	79.302	0.000	0.000	0.000	0.000	0.000	0.000
380	A	408	ALA	0	0.019	0.020	77.718	0.000	0.000	0.000	0.000	0.000	0.000
381	A	409	VAL	0	-0.009	0.012	74.273	0.000	0.000	0.000	0.000	0.000	0.000
382	A	410	ALA	0	0.011	-0.014	76.144	0.000	0.000	0.000	0.000	0.000	0.000
383	A	411	GLN	0	-0.026	-0.027	70.001	0.000	0.000	0.000	0.000	0.000	0.000
384	A	412	ASN	0	0.021	-0.007	73.535	0.001	0.001	0.000	0.000	0.000	0.000
385	A	413	GLY	0	0.015	0.012	74.785	0.001	0.001	0.000	0.000	0.000	0.000
386	A	414	ILE	0	-0.002	0.012	75.634	0.000	0.000	0.000	0.000	0.000	0.000
387	A	415	ALA	0	0.035	0.018	79.110	0.000	0.000	0.000	0.000	0.000	0.000
388	A	416	TYR	0	-0.017	-0.015	80.420	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	417	SER	0	-0.048	-0.058	82.415	0.000	0.000	0.000	0.000	0.000	0.000
390	A	418	TRP	0	-0.059	-0.049	81.148	0.000	0.000	0.000	0.000	0.000	0.000
391	A	419	GLY	0	0.012	0.019	86.548	0.000	0.000	0.000	0.000	0.000	0.000
392	A	420	PHE	0	0.030	-0.013	89.042	0.000	0.000	0.000	0.000	0.000	0.000
393	A	421	GLY	0	-0.023	-0.020	89.937	0.000	0.000	0.000	0.000	0.000	0.000
394	A	422	GLU	-1	-0.900	-0.927	92.197	0.012	0.012	0.000	0.000	0.000	0.000
395	A	423	THR	0	-0.039	-0.015	89.727	0.000	0.000	0.000	0.000	0.000	0.000
396	A	424	TYR	0	0.050	-0.002	90.621	0.000	0.000	0.000	0.000	0.000	0.000
397	A	425	ALA	0	0.058	0.031	86.096	0.000	0.000	0.000	0.000	0.000	0.000
398	A	426	VAL	0	0.040	0.028	85.661	0.001	0.001	0.000	0.000	0.000	0.000
399	A	427	GLY	0	-0.010	0.037	86.581	0.000	0.000	0.000	0.000	0.000	0.000
400	A	428	LEU	0	0.048	0.017	87.404	0.000	0.000	0.000	0.000	0.000	0.000
401	A	429	GLY	0	-0.039	-0.036	89.851	0.000	0.000	0.000	0.000	0.000	0.000
402	A	430	PRO	0	-0.111	-0.057	92.709	0.000	0.000	0.000	0.000	0.000	0.000
403	A	431	PHE	0	-0.030	-0.027	92.737	0.000	0.000	0.000	0.000	0.000	0.000
404	A	432	GLU	-1	-0.914	-0.961	95.333	0.012	0.012	0.000	0.000	0.000	0.000
405	A	433	ASP	-1	-0.916	-0.925	96.802	0.011	0.011	0.000	0.000	0.000	0.000
406	A	434	ASP	-1	-0.849	-0.936	93.371	0.013	0.013	0.000	0.000	0.000	0.000
407	A	435	THR	0	-0.069	-0.034	90.205	0.000	0.000	0.000	0.000	0.000	0.000
408	A	436	GLU	-1	-0.820	-0.918	90.897	0.013	0.013	0.000	0.000	0.000	0.000
409	A	437	VAL	0	0.025	0.004	88.120	0.000	0.000	0.000	0.000	0.000	0.000
410	A	438	PRO	0	-0.047	-0.020	83.897	0.000	0.000	0.000	0.000	0.000	0.000
411	A	439	THR	0	0.002	0.012	86.074	0.000	0.000	0.000	0.000	0.000	0.000
412	A	440	ARG	1	0.863	0.912	83.810	-0.017	-0.017	0.000	0.000	0.000	0.000
413	A	441	ILE	0	0.003	0.008	82.816	0.000	0.000	0.000	0.000	0.000	0.000
414	A	442	LYS	1	0.890	0.944	84.256	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	443	ASN	0	-0.029	-0.041	85.086	0.000	0.000	0.000	0.000	0.000	0.000
416	A	444	THR	0	0.045	0.009	85.100	0.000	0.000	0.000	0.000	0.000	0.000
417	A	445	ALA	0	-0.053	-0.010	82.791	0.000	0.000	0.000	0.000	0.000	0.000
418	A	446	THR	0	0.022	0.009	80.234	0.001	0.001	0.000	0.000	0.000	0.000
419	A	447	GLN	0	-0.043	-0.005	80.453	0.000	0.000	0.000	0.000	0.000	0.000
420	A	448	ASP	-1	-0.835	-0.906	79.050	0.019	0.019	0.000	0.000	0.000	0.000
421	A	449	HIS	0	-0.061	-0.043	75.430	0.000	0.000	0.000	0.000	0.000	0.000
422	A	450	ASN	0	0.015	0.013	70.421	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	451	ILE	0	-0.001	-0.012	73.120	0.001	0.001	0.000	0.000	0.000	0.000
424	A	452	ILE	0	-0.085	-0.053	67.854	0.000	0.000	0.000	0.000	0.000	0.000
425	A	453	LEU	0	-0.004	0.007	67.884	0.000	0.000	0.000	0.000	0.000	0.000
426	A	454	VAL	0	0.021	-0.011	71.956	0.000	0.000	0.000	0.000	0.000	0.000
427	A	455	GLY	0	-0.011	-0.002	74.748	0.000	0.000	0.000	0.000	0.000	0.000
428	A	456	CYS	0	-0.038	-0.023	76.513	0.000	0.000	0.000	0.000	0.000	0.000
429	A	457	GLY	0	0.061	0.039	79.455	0.000	0.000	0.000	0.000	0.000	0.000
430	A	458	GLY	0	-0.012	-0.012	81.745	0.000	0.000	0.000	0.000	0.000	0.000
431	A	459	GLN	0	-0.021	-0.011	85.131	0.000	0.000	0.000	0.000	0.000	0.000
432	A	460	PHE	0	-0.009	-0.013	80.518	0.000	0.000	0.000	0.000	0.000	0.000
433	A	461	SER	0	0.021	0.020	81.287	0.000	0.000	0.000	0.000	0.000	0.000
434	A	462	VAL	0	-0.002	0.007	76.523	0.000	0.000	0.000	0.000	0.000	0.000
435	A	463	SER	0	0.024	0.011	76.434	0.000	0.000	0.000	0.000	0.000	0.000
436	A	464	GLY	0	0.052	0.027	73.399	0.000	0.000	0.000	0.000	0.000	0.000
437	A	465	GLY	0	0.017	0.002	72.435	0.000	0.000	0.000	0.000	0.000	0.000
438	A	466	VAL	0	-0.023	0.016	68.840	0.000	0.000	0.000	0.000	0.000	0.000
439	A	467	LYS	1	0.933	0.975	72.222	-0.020	-0.020	0.000	0.000	0.000	0.000
440	A	468	LEU	0	-0.041	-0.020	72.626	0.001	0.001	0.000	0.000	0.000	0.000
441	A	469	SER	0	0.007	0.003	71.871	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	470	ASP	-1	-0.901	-0.961	73.910	0.021	0.021	0.000	0.000	0.000	0.000
443	A	471	GLU	-1	-0.891	-0.948	73.345	0.023	0.023	0.000	0.000	0.000	0.000
444	A	472	ASP	-1	-0.920	-0.960	71.496	0.024	0.024	0.000	0.000	0.000	0.000
445	A	473	ALA	0	-0.120	-0.079	75.047	0.000	0.000	0.000	0.000	0.000	0.000
446	A	474	GLU	-1	-0.944	-0.957	78.270	0.019	0.019	0.000	0.000	0.000	0.000
447	A	475	LYS	1	0.987	1.012	74.946	-0.022	-0.022	0.000	0.000	0.000	0.000
448	A	476	ARG	1	0.792	0.888	76.956	-0.021	-0.021	0.000	0.000	0.000	0.000
449	A	477	ALA	0	-0.052	-0.036	79.394	0.000	0.000	0.000	0.000	0.000	0.000
450	A	478	ASP	-1	-0.813	-0.898	81.958	0.017	0.017	0.000	0.000	0.000	0.000
451	A	479	GLU	-1	-1.035	-1.025	77.663	0.020	0.020	0.000	0.000	0.000	0.000
452	A	480	MET	0	-0.112	-0.050	81.863	0.000	0.000	0.000	0.000	0.000	0.000
453	A	481	ASP	-1	-0.908	-0.924	84.395	0.016	0.016	0.000	0.000	0.000	0.000
454	A	482	ASP	-1	-0.936	-0.963	86.557	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)