FMO DATABASE

FMODB ID: 1JG4Z

Calculation Name: 2QGM-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BF7

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	405
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7460199.712245
FMO2-HF: Nuclear repulsion	7299673.844705
FMO2-HF: Total energy	-160525.86754
FMO2-MP2: Total energy	-160998.840864

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:32:ACE )

Summations of interaction energy for fragment #1(A:32:ACE )

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.
4.262	-5.049	23.37	-8.501	-5.558	-0.021

Interaction energy analysis for fragmet #1(A:32:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.073

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	34	GLY	0	-0.011	0.010	3.320	0.241	1.676	0.005	-0.692	-0.748	-0.002
4	A	35	GLN	0	0.120	0.055	5.336	-0.022	-0.035	0.000	-0.003	0.016	0.000
5	A	36	SER	0	-0.016	-0.011	8.027	0.156	0.156	0.000	0.000	0.000	0.000
6	A	37	VAL	0	-0.028	-0.016	2.372	-0.010	-0.074	1.601	-0.891	-0.647	-0.006
7	A	38	GLN	0	0.109	0.030	3.989	0.139	0.488	0.002	-0.059	-0.291	0.000
8	A	39	LYS	1	1.044	1.034	6.859	-0.270	-0.270	0.000	0.000	0.000	0.000
9	A	40	ASN	0	0.001	-0.008	9.269	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	41	ILE	0	-0.014	0.004	4.617	-0.085	-0.043	0.000	-0.009	-0.032	0.000
11	A	42	VAL	0	0.012	0.013	8.569	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	43	LYS	1	0.930	0.973	10.867	-0.266	-0.266	0.000	0.000	0.000	0.000
13	A	44	SER	0	-0.025	-0.009	11.280	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	45	ILE	0	0.047	0.021	9.346	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	46	GLN	0	0.017	0.001	13.505	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	47	SER	0	-0.094	-0.048	16.207	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	48	GLN	0	0.007	0.003	14.675	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	49	ALA	0	-0.006	0.028	17.187	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	50	ASN	0	-0.033	-0.021	18.966	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	51	PRO	0	-0.021	-0.014	22.459	0.005	0.005	0.000	0.000	0.000	0.000
21	A	52	LEU	0	0.019	0.009	23.452	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	53	LYS	1	0.870	0.931	25.967	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	54	THR	0	-0.052	-0.028	28.823	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	55	ILE	0	0.090	0.025	27.698	0.005	0.005	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.926	-0.971	30.276	0.072	0.072	0.000	0.000	0.000	0.000
26	A	57	PRO	0	0.047	0.019	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	58	SER	0	-0.026	-0.006	35.614	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	59	LYS	1	0.941	0.987	35.170	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	60	PRO	0	0.062	0.027	36.554	0.002	0.002	0.000	0.000	0.000	0.000
30	A	61	PHE	0	0.100	0.051	33.689	0.006	0.006	0.000	0.000	0.000	0.000
31	A	62	GLU	-1	-0.903	-0.951	33.277	0.064	0.064	0.000	0.000	0.000	0.000
32	A	63	ASP	-1	-0.806	-0.903	28.366	0.098	0.098	0.000	0.000	0.000	0.000
33	A	64	LEU	0	0.024	0.016	28.185	0.008	0.008	0.000	0.000	0.000	0.000
34	A	65	LYS	1	0.965	0.995	29.904	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	66	PRO	0	-0.075	-0.061	25.961	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	67	LEU	0	0.082	0.044	25.862	0.001	0.001	0.000	0.000	0.000	0.000
37	A	68	LYS	1	0.987	0.990	27.754	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	69	LYS	1	0.883	0.948	28.095	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	70	MET	0	-0.042	0.009	22.531	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	71	ILE	0	0.011	0.020	26.537	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	72	GLY	0	0.019	0.022	28.871	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	73	ASN	0	-0.093	-0.065	31.499	0.000	0.000	0.000	0.000	0.000	0.000
43	A	74	ALA	0	0.048	0.044	30.480	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	75	GLN	0	-0.011	-0.009	32.578	0.001	0.001	0.000	0.000	0.000	0.000
45	A	76	TYR	0	0.028	0.029	31.753	0.000	0.000	0.000	0.000	0.000	0.000
46	A	77	VAL	0	0.004	-0.002	27.870	0.003	0.003	0.000	0.000	0.000	0.000
47	A	78	GLY	0	0.012	0.019	26.985	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.052	-0.042	26.001	0.009	0.009	0.000	0.000	0.000	0.000
49	A	80	GLY	0	0.054	0.026	23.529	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	81	GLU	-1	-0.789	-0.902	23.740	0.090	0.090	0.000	0.000	0.000	0.000
51	A	82	ASN	0	-0.019	-0.029	17.628	0.024	0.024	0.000	0.000	0.000	0.000
52	A	83	THR	0	0.020	0.012	21.083	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	84	HIS	0	-0.027	-0.037	23.757	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	85	GLY	0	0.041	0.011	26.606	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	86	SER	0	0.025	0.028	24.291	0.002	0.002	0.000	0.000	0.000	0.000
56	A	87	SER	0	-0.046	-0.046	26.823	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	88	GLU	-1	-0.764	-0.891	26.084	0.114	0.114	0.000	0.000	0.000	0.000
58	A	89	ILE	0	-0.037	-0.014	22.135	0.002	0.002	0.000	0.000	0.000	0.000
59	A	90	PHE	0	0.021	0.018	26.282	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	91	THR	0	0.042	0.010	29.737	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	92	MET	0	-0.022	0.006	25.725	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	93	LYS	1	0.800	0.915	26.440	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	94	PHE	0	0.062	0.045	29.384	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	95	ARG	1	0.733	0.838	30.643	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	96	LEU	0	-0.017	-0.021	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	97	VAL	0	0.031	0.015	30.918	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	98	LYS	1	0.919	0.971	33.640	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	99	TYR	0	0.016	0.010	31.913	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	100	LEU	0	-0.001	-0.008	30.782	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	101	VAL	0	-0.020	-0.006	34.741	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	102	THR	0	-0.083	-0.059	38.112	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	103	GLU	-1	-0.918	-0.948	36.161	0.049	0.049	0.000	0.000	0.000	0.000
73	A	104	MET	0	-0.145	-0.054	32.373	0.001	0.001	0.000	0.000	0.000	0.000
74	A	105	GLY	0	0.034	0.029	36.906	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	106	PHE	0	-0.041	-0.022	32.896	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	107	THR	0	0.012	-0.011	37.848	0.000	0.000	0.000	0.000	0.000	0.000
77	A	108	ASN	0	-0.005	0.010	38.400	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	109	PHE	0	0.011	-0.011	33.676	0.004	0.004	0.000	0.000	0.000	0.000
79	A	110	ALA	0	0.045	0.021	35.063	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	111	MET	0	-0.021	0.002	33.520	0.003	0.003	0.000	0.000	0.000	0.000
81	A	112	GLU	-1	-0.839	-0.924	29.395	0.060	0.060	0.000	0.000	0.000	0.000
82	A	113	GLU	-1	-0.773	-0.884	33.369	0.044	0.044	0.000	0.000	0.000	0.000
83	A	114	ASP	-1	-0.844	-0.934	36.681	0.033	0.033	0.000	0.000	0.000	0.000
84	A	115	TRP	0	0.029	0.001	39.582	0.000	0.000	0.000	0.000	0.000	0.000
85	A	116	GLY	0	0.026	0.005	41.989	0.000	0.000	0.000	0.000	0.000	0.000
86	A	117	ASN	0	-0.080	-0.054	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	118	GLY	0	0.006	0.000	41.808	0.001	0.001	0.000	0.000	0.000	0.000
88	A	119	LEU	0	-0.040	-0.006	42.422	0.000	0.000	0.000	0.000	0.000	0.000
89	A	120	LYS	1	0.919	0.973	45.924	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	121	LEU	0	0.019	0.012	40.205	0.000	0.000	0.000	0.000	0.000	0.000
91	A	122	ASN	0	0.037	0.022	44.321	0.002	0.002	0.000	0.000	0.000	0.000
92	A	123	GLU	-1	-0.899	-0.956	45.432	0.025	0.025	0.000	0.000	0.000	0.000
93	A	124	TYR	0	0.022	0.020	45.113	0.000	0.000	0.000	0.000	0.000	0.000
94	A	125	ILE	0	-0.041	-0.024	42.658	0.000	0.000	0.000	0.000	0.000	0.000
95	A	126	GLN	0	-0.072	-0.026	46.311	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	127	THR	0	-0.058	-0.040	49.364	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	128	GLY	0	-0.004	-0.002	49.893	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	LYS	1	0.912	0.976	50.932	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	130	GLY	0	-0.004	-0.011	49.883	0.001	0.001	0.000	0.000	0.000	0.000
100	A	131	ASN	0	0.001	-0.014	47.970	0.001	0.001	0.000	0.000	0.000	0.000
101	A	132	PRO	0	0.049	0.018	42.929	0.000	0.000	0.000	0.000	0.000	0.000
102	A	133	ARG	1	0.863	0.932	42.392	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	134	GLU	-1	-0.915	-0.954	42.982	0.030	0.030	0.000	0.000	0.000	0.000
104	A	135	PHE	0	-0.033	-0.030	43.209	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.007	0.017	37.620	0.000	0.000	0.000	0.000	0.000	0.000
106	A	137	LYS	1	0.879	0.936	37.354	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	138	LEU	0	0.038	-0.001	36.671	0.003	0.003	0.000	0.000	0.000	0.000
108	A	139	LEU	0	-0.015	0.006	30.633	0.001	0.001	0.000	0.000	0.000	0.000
109	A	140	TYR	0	0.031	-0.021	29.759	0.003	0.003	0.000	0.000	0.000	0.000
110	A	141	PRO	0	-0.079	-0.008	35.126	0.001	0.001	0.000	0.000	0.000	0.000
111	A	142	THR	0	-0.015	-0.010	33.527	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	143	ASP	-1	-0.835	-0.935	36.792	0.052	0.052	0.000	0.000	0.000	0.000
113	A	144	GLU	-1	-0.813	-0.872	32.397	0.073	0.073	0.000	0.000	0.000	0.000
114	A	145	ILE	0	-0.019	-0.004	32.429	0.000	0.000	0.000	0.000	0.000	0.000
115	A	146	ILE	0	-0.012	-0.014	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	147	ALA	0	0.051	0.041	37.807	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	148	MET	0	-0.052	-0.019	34.388	0.000	0.000	0.000	0.000	0.000	0.000
118	A	149	ILE	0	-0.014	-0.019	38.131	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	150	GLU	-1	-0.941	-0.975	40.748	0.041	0.041	0.000	0.000	0.000	0.000
120	A	151	TRP	0	0.051	0.028	38.583	0.000	0.000	0.000	0.000	0.000	0.000
121	A	152	MET	0	-0.049	-0.031	37.055	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	153	LYS	1	0.919	0.977	42.442	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	154	ASP	-1	-0.915	-0.958	45.181	0.038	0.038	0.000	0.000	0.000	0.000
124	A	155	TYR	0	-0.069	-0.036	43.378	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	156	ASN	0	0.024	-0.001	45.281	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	157	ALA	0	-0.020	0.000	47.624	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	158	ASP	-1	-0.861	-0.914	48.906	0.031	0.031	0.000	0.000	0.000	0.000
128	A	159	PRO	0	-0.025	-0.014	50.747	0.000	0.000	0.000	0.000	0.000	0.000
129	A	160	SER	0	-0.029	-0.011	50.150	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	161	ASN	0	-0.074	-0.029	46.761	0.000	0.000	0.000	0.000	0.000	0.000
131	A	162	LYS	1	0.995	0.980	49.153	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	163	LYS	1	0.859	0.926	46.020	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	164	LYS	1	0.915	0.965	46.034	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	165	ILE	0	-0.008	0.001	40.441	0.000	0.000	0.000	0.000	0.000	0.000
135	A	166	GLN	0	-0.004	0.002	42.173	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	167	PHE	0	0.032	0.003	38.188	0.003	0.003	0.000	0.000	0.000	0.000
137	A	168	ILE	0	-0.017	-0.019	38.982	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	169	GLY	0	0.000	0.007	38.349	0.003	0.003	0.000	0.000	0.000	0.000
139	A	170	LEU	0	-0.018	-0.021	33.469	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	171	ASP	-1	-0.783	-0.862	34.298	0.038	0.038	0.000	0.000	0.000	0.000
141	A	172	LEU	0	-0.042	-0.022	36.955	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	173	LYS	1	0.947	0.970	33.791	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	174	ALA	0	0.011	-0.002	38.792	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.060	-0.004	42.507	0.001	0.001	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.781	-0.887	45.605	0.024	0.024	0.000	0.000	0.000	0.000
146	A	177	GLN	0	0.053	0.000	47.830	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	178	GLY	0	-0.039	-0.020	50.341	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	179	SER	0	-0.002	-0.019	47.124	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	PHE	0	0.028	0.009	49.514	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	181	ASN	0	0.040	0.022	52.446	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	182	LYS	1	0.965	1.012	50.458	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	183	VAL	0	-0.051	-0.022	51.670	0.000	0.000	0.000	0.000	0.000	0.000
153	A	184	ILE	0	0.010	0.002	54.242	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	185	ASP	-1	-0.867	-0.924	56.999	0.016	0.016	0.000	0.000	0.000	0.000
155	A	186	TYR	0	-0.002	-0.001	56.225	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	187	VAL	0	-0.008	-0.004	57.666	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	188	ARG	1	0.875	0.929	60.119	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	189	LEU	0	-0.057	-0.012	60.899	0.000	0.000	0.000	0.000	0.000	0.000
159	A	190	HIS	0	-0.016	-0.020	59.909	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	191	ARG	1	0.826	0.927	58.252	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	192	PRO	0	0.073	0.025	63.164	0.000	0.000	0.000	0.000	0.000	0.000
162	A	193	ASP	-1	-0.907	-0.951	65.808	0.009	0.009	0.000	0.000	0.000	0.000
163	A	194	LEU	0	-0.016	-0.012	60.551	0.000	0.000	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.032	-0.001	61.780	0.000	0.000	0.000	0.000	0.000	0.000
165	A	196	ALA	0	0.042	0.019	62.417	0.000	0.000	0.000	0.000	0.000	0.000
166	A	197	GLU	-1	-0.875	-0.944	60.376	0.009	0.009	0.000	0.000	0.000	0.000
167	A	198	VAL	0	-0.020	-0.012	56.796	0.000	0.000	0.000	0.000	0.000	0.000
168	A	199	GLU	-1	-0.919	-0.981	58.071	0.013	0.013	0.000	0.000	0.000	0.000
169	A	200	GLU	-1	-0.984	-0.973	59.398	0.009	0.009	0.000	0.000	0.000	0.000
170	A	201	ASN	0	-0.050	-0.031	55.983	0.000	0.000	0.000	0.000	0.000	0.000
171	A	202	TYR	0	0.053	-0.003	52.252	0.000	0.000	0.000	0.000	0.000	0.000
172	A	203	LYS	1	0.980	1.009	55.070	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	204	GLU	-1	-0.942	-0.975	56.029	0.011	0.011	0.000	0.000	0.000	0.000
174	A	205	LEU	0	0.003	0.006	48.990	0.000	0.000	0.000	0.000	0.000	0.000
175	A	206	SER	0	-0.048	-0.031	51.118	0.001	0.001	0.000	0.000	0.000	0.000
176	A	207	SER	0	-0.002	0.005	51.969	0.001	0.001	0.000	0.000	0.000	0.000
177	A	208	PHE	0	-0.042	-0.019	49.148	0.000	0.000	0.000	0.000	0.000	0.000
178	A	209	THR	0	-0.013	-0.022	46.330	0.000	0.000	0.000	0.000	0.000	0.000
179	A	210	GLY	0	0.034	0.032	45.437	0.001	0.001	0.000	0.000	0.000	0.000
180	A	211	SER	0	-0.016	-0.021	41.613	0.002	0.002	0.000	0.000	0.000	0.000
181	A	212	ILE	0	0.039	0.020	37.824	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	213	GLN	0	-0.023	-0.010	40.515	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	214	GLU	-1	-0.926	-0.968	41.805	0.017	0.017	0.000	0.000	0.000	0.000
184	A	215	TYR	0	0.066	0.037	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	216	MET	0	-0.032	-0.028	38.711	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	217	LYS	1	0.910	0.967	43.807	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	218	LEU	0	-0.024	0.014	46.669	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	219	THR	0	0.030	0.007	47.958	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	PRO	0	0.085	0.020	47.858	0.001	0.001	0.000	0.000	0.000	0.000
190	A	221	LYS	1	0.985	0.998	49.404	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	222	LEU	0	-0.035	-0.022	51.785	0.000	0.000	0.000	0.000	0.000	0.000
192	A	223	LYS	1	0.925	0.989	43.897	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	224	GLU	-1	-0.881	-0.946	48.371	0.006	0.006	0.000	0.000	0.000	0.000
194	A	225	LYS	1	0.916	0.965	50.632	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	226	PHE	0	0.020	-0.007	50.158	0.000	0.000	0.000	0.000	0.000	0.000
196	A	227	LYS	1	0.992	1.012	46.330	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	228	ALA	0	-0.032	-0.008	49.460	0.000	0.000	0.000	0.000	0.000	0.000
198	A	229	ASN	0	-0.028	-0.027	52.656	0.000	0.000	0.000	0.000	0.000	0.000
199	A	230	ALA	0	0.005	0.004	49.404	0.000	0.000	0.000	0.000	0.000	0.000
200	A	231	GLU	-1	-0.894	-0.946	49.908	0.009	0.009	0.000	0.000	0.000	0.000
201	A	232	ARG	1	0.822	0.907	51.165	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	233	VAL	0	0.028	0.000	53.535	0.000	0.000	0.000	0.000	0.000	0.000
203	A	234	ALA	0	0.004	0.010	50.047	0.000	0.000	0.000	0.000	0.000	0.000
204	A	235	ARG	1	0.857	0.928	50.724	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	236	LEU	0	-0.008	0.011	54.114	0.000	0.000	0.000	0.000	0.000	0.000
206	A	237	LEU	0	-0.019	-0.005	53.747	0.000	0.000	0.000	0.000	0.000	0.000
207	A	238	LYS	1	0.888	0.945	49.466	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	239	ASP	-1	-0.915	-0.947	53.552	0.013	0.013	0.000	0.000	0.000	0.000
209	A	240	GLU	-1	-0.916	-0.963	54.025	0.010	0.010	0.000	0.000	0.000	0.000
210	A	241	NME	0	-0.022	-0.008	57.141	0.000	0.000	0.000	0.000	0.000	0.000
211	A	251	ACE	0	-0.001	-0.008	53.882	0.000	0.000	0.000	0.000	0.000	0.000
212	A	252	GLU	-1	-0.920	-0.971	54.171	0.018	0.018	0.000	0.000	0.000	0.000
213	A	253	TYR	0	0.036	0.006	53.498	0.001	0.001	0.000	0.000	0.000	0.000
214	A	254	ILE	0	0.014	0.022	48.392	0.000	0.000	0.000	0.000	0.000	0.000
215	A	255	TRP	0	0.036	0.002	43.783	0.000	0.000	0.000	0.000	0.000	0.000
216	A	256	ALA	0	0.016	0.040	49.438	0.000	0.000	0.000	0.000	0.000	0.000
217	A	257	LYS	1	0.957	0.989	49.287	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	258	ALA	0	-0.021	-0.008	45.527	0.000	0.000	0.000	0.000	0.000	0.000
219	A	259	THR	0	0.017	-0.011	46.130	0.001	0.001	0.000	0.000	0.000	0.000
220	A	260	ALA	0	0.023	0.014	47.651	0.000	0.000	0.000	0.000	0.000	0.000
221	A	261	SER	0	-0.013	-0.010	45.397	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	262	ALA	0	-0.028	-0.002	43.494	0.000	0.000	0.000	0.000	0.000	0.000
223	A	263	ILE	0	0.002	-0.004	44.086	0.000	0.000	0.000	0.000	0.000	0.000
224	A	264	GLU	-1	-0.883	-0.944	46.321	0.013	0.013	0.000	0.000	0.000	0.000
225	A	265	LYS	1	0.909	0.969	40.253	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	266	PHE	0	0.009	0.000	41.701	0.000	0.000	0.000	0.000	0.000	0.000
227	A	267	THR	0	-0.043	-0.027	42.821	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	268	THR	0	-0.015	-0.016	41.967	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	269	MET	0	-0.060	-0.028	37.486	0.000	0.000	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.031	-0.023	39.155	0.000	0.000	0.000	0.000	0.000	0.000
231	A	271	LEU	0	-0.001	0.026	41.503	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.044	-0.020	39.187	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	273	ASN	0	-0.023	-0.023	40.883	0.001	0.001	0.000	0.000	0.000	0.000
234	A	274	ASP	-1	-0.838	-0.916	36.020	0.005	0.005	0.000	0.000	0.000	0.000
235	A	275	TYR	0	-0.007	-0.017	28.655	0.001	0.001	0.000	0.000	0.000	0.000
236	A	276	PRO	0	-0.004	-0.008	30.610	0.003	0.003	0.000	0.000	0.000	0.000
237	A	277	SER	0	0.004	-0.007	31.934	0.002	0.002	0.000	0.000	0.000	0.000
238	A	278	ILE	0	-0.006	0.012	34.983	0.002	0.002	0.000	0.000	0.000	0.000
239	A	279	ILE	0	-0.006	0.006	28.850	0.002	0.002	0.000	0.000	0.000	0.000
240	A	280	LYS	1	0.922	0.970	31.160	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	281	LEU	0	-0.003	0.014	32.310	0.002	0.002	0.000	0.000	0.000	0.000
242	A	282	HIS	1	0.815	0.867	31.733	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	283	GLU	-1	-0.773	-0.854	28.771	0.047	0.047	0.000	0.000	0.000	0.000
244	A	284	GLN	0	-0.012	-0.001	31.804	0.001	0.001	0.000	0.000	0.000	0.000
245	A	285	TYR	0	0.039	-0.007	34.167	0.000	0.000	0.000	0.000	0.000	0.000
246	A	286	LEU	0	-0.037	0.011	30.993	0.001	0.001	0.000	0.000	0.000	0.000
247	A	287	ALA	0	0.018	0.003	32.078	0.002	0.002	0.000	0.000	0.000	0.000
248	A	288	ASP	-1	-0.829	-0.917	33.792	0.022	0.022	0.000	0.000	0.000	0.000
249	A	289	HIS	0	-0.069	-0.049	37.381	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	290	ALA	0	0.011	0.002	34.318	0.000	0.000	0.000	0.000	0.000	0.000
251	A	291	MET	0	0.006	0.008	35.334	0.000	0.000	0.000	0.000	0.000	0.000
252	A	292	TRP	0	0.049	0.033	37.687	0.000	0.000	0.000	0.000	0.000	0.000
253	A	293	ALA	0	0.016	0.007	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	294	GLN	0	-0.032	-0.004	37.978	0.002	0.002	0.000	0.000	0.000	0.000
255	A	295	GLU	-1	-0.995	-1.004	40.118	0.021	0.021	0.000	0.000	0.000	0.000
256	A	296	THR	0	-0.051	-0.018	42.812	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	297	PHE	0	-0.057	-0.037	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	298	GLY	0	-0.021	0.013	42.945	0.000	0.000	0.000	0.000	0.000	0.000
259	A	299	GLY	0	-0.041	-0.020	41.704	0.002	0.002	0.000	0.000	0.000	0.000
260	A	300	LYS	1	0.882	0.940	35.893	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	301	THR	0	0.039	0.004	34.727	0.000	0.000	0.000	0.000	0.000	0.000
262	A	302	MET	0	-0.050	-0.013	32.449	0.004	0.004	0.000	0.000	0.000	0.000
263	A	303	VAL	0	0.028	0.013	29.921	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	304	TRP	0	0.002	0.001	29.490	0.008	0.008	0.000	0.000	0.000	0.000
265	A	305	ALA	0	0.012	-0.008	28.172	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	306	HIS	0	0.024	0.020	21.490	0.006	0.006	0.000	0.000	0.000	0.000
267	A	307	ASN	0	0.000	-0.022	19.047	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	308	ILE	0	-0.018	-0.017	20.445	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	309	HIS	1	0.835	0.905	22.779	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	310	ILE	0	-0.008	0.015	22.452	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	311	ALA	0	-0.007	0.003	20.149	0.000	0.000	0.000	0.000	0.000	0.000
272	A	312	LYS	1	0.786	0.895	18.990	-0.104	-0.104	0.000	0.000	0.000	0.000
273	A	313	GLY	0	0.018	0.009	19.857	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	314	ILE	0	-0.002	0.011	19.297	0.007	0.007	0.000	0.000	0.000	0.000
275	A	315	ILE	0	-0.054	-0.023	16.212	0.004	0.004	0.000	0.000	0.000	0.000
276	A	316	ASP	-1	-0.844	-0.938	17.627	0.051	0.051	0.000	0.000	0.000	0.000
277	A	317	GLU	-1	-0.919	-0.971	19.877	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	318	LYS	1	0.941	0.960	21.791	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	319	LEU	0	-0.035	0.002	23.811	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	320	TYR	0	0.000	-0.013	24.086	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	321	PRO	0	0.004	0.018	24.038	0.002	0.002	0.000	0.000	0.000	0.000
282	A	322	TYR	0	0.036	-0.006	25.414	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	323	VAL	0	-0.013	-0.017	23.652	0.003	0.003	0.000	0.000	0.000	0.000
284	A	324	ALA	0	0.012	-0.009	26.835	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	325	GLY	0	0.009	0.003	25.617	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	326	GLN	0	0.056	0.042	24.674	0.000	0.000	0.000	0.000	0.000	0.000
287	A	327	PHE	0	0.002	0.003	26.150	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	328	LEU	0	-0.015	-0.003	28.906	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	329	LYS	1	0.889	0.948	24.122	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	330	GLU	-1	-0.974	-0.978	27.832	0.015	0.015	0.000	0.000	0.000	0.000
291	A	331	ARG	1	0.794	0.874	29.770	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	332	LEU	0	-0.035	-0.017	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	333	ASP	-1	-0.845	-0.913	28.804	0.028	0.028	0.000	0.000	0.000	0.000
294	A	334	ASN	0	-0.050	-0.040	27.453	0.009	0.009	0.000	0.000	0.000	0.000
295	A	335	ASN	0	-0.033	-0.016	29.419	0.006	0.006	0.000	0.000	0.000	0.000
296	A	336	TYR	0	-0.032	-0.039	26.045	0.002	0.002	0.000	0.000	0.000	0.000
297	A	337	VAL	0	-0.018	0.000	25.009	0.003	0.003	0.000	0.000	0.000	0.000
298	A	338	THR	0	-0.012	-0.005	22.364	0.004	0.004	0.000	0.000	0.000	0.000
299	A	339	ILE	0	-0.020	-0.024	22.273	0.011	0.011	0.000	0.000	0.000	0.000
300	A	340	GLY	0	0.029	0.016	19.577	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	341	SER	0	-0.047	0.008	20.456	0.009	0.009	0.000	0.000	0.000	0.000
302	A	342	THR	0	0.012	-0.014	15.034	0.005	0.005	0.000	0.000	0.000	0.000
303	A	343	THR	0	0.005	-0.001	17.381	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	344	THR	0	-0.056	-0.049	14.685	0.026	0.026	0.000	0.000	0.000	0.000
305	A	345	GLU	-1	-0.953	-0.981	16.589	0.227	0.227	0.000	0.000	0.000	0.000
306	A	346	GLY	0	0.055	0.023	19.315	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	347	ASN	0	0.039	0.035	22.928	0.007	0.007	0.000	0.000	0.000	0.000
308	A	348	PHE	0	-0.015	-0.021	22.659	0.004	0.004	0.000	0.000	0.000	0.000
309	A	349	THR	0	0.003	-0.003	26.757	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	350	LEU	0	-0.014	0.002	27.429	0.004	0.004	0.000	0.000	0.000	0.000
311	A	351	TYR	0	0.011	-0.003	29.903	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	352	SER	0	-0.049	-0.020	31.321	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	353	GLU	-1	-0.782	-0.902	28.460	0.069	0.069	0.000	0.000	0.000	0.000
314	A	354	TYR	0	-0.012	0.000	26.030	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	355	ASN	0	-0.041	-0.044	28.441	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	356	PRO	0	-0.030	0.015	31.132	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	357	SER	0	0.003	-0.009	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	358	THR	0	0.020	0.007	34.068	0.004	0.004	0.000	0.000	0.000	0.000
319	A	359	GLY	0	-0.017	-0.002	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	360	GLY	0	0.023	0.007	36.915	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	361	LYS	1	0.900	0.956	37.171	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	362	ILE	0	0.015	0.009	33.754	0.001	0.001	0.000	0.000	0.000	0.000
323	A	363	THR	0	0.011	0.013	31.335	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	364	THR	0	-0.077	-0.061	28.952	0.003	0.003	0.000	0.000	0.000	0.000
325	A	365	ASP	-1	-0.817	-0.883	25.058	0.088	0.088	0.000	0.000	0.000	0.000
326	A	366	THR	0	-0.074	-0.061	22.068	0.004	0.004	0.000	0.000	0.000	0.000
327	A	367	ILE	0	-0.053	-0.020	17.759	0.000	0.000	0.000	0.000	0.000	0.000
328	A	368	PRO	0	0.010	0.024	17.371	0.012	0.012	0.000	0.000	0.000	0.000
329	A	369	GLN	0	-0.022	-0.011	13.697	0.053	0.053	0.000	0.000	0.000	0.000
330	A	370	ASP	-1	-0.771	-0.885	9.458	0.401	0.401	0.000	0.000	0.000	0.000
331	A	371	VAL	0	-0.038	-0.026	7.664	0.104	0.104	0.000	0.000	0.000	0.000
332	A	372	LYS	1	0.846	0.961	1.924	4.845	-4.123	13.804	-3.466	-1.371	0.007
333	A	373	SER	0	0.013	0.014	5.628	0.276	0.276	0.000	0.000	0.000	0.000
334	A	374	PHE	0	-0.024	-0.020	8.066	0.246	0.246	0.000	0.000	0.000	0.000
335	A	375	ASN	0	0.078	0.020	9.133	0.026	0.026	0.000	0.000	0.000	0.000
336	A	376	TYR	0	0.081	0.051	10.173	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	377	THR	0	-0.089	-0.036	7.181	0.152	0.152	0.000	0.000	0.000	0.000
338	A	378	LEU	0	0.004	-0.006	9.560	-0.083	-0.083	0.000	0.000	0.000	0.000
339	A	379	GLY	0	0.001	0.014	12.808	-0.073	-0.073	0.000	0.000	0.000	0.000
340	A	380	LYS	1	0.872	0.936	10.291	-0.524	-0.524	0.000	0.000	0.000	0.000
341	A	381	VAL	0	0.027	0.027	13.154	-0.045	-0.045	0.000	0.000	0.000	0.000
342	A	382	PRO	0	-0.052	-0.008	15.194	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	383	TYR	0	-0.011	-0.008	18.587	-0.033	-0.033	0.000	0.000	0.000	0.000
344	A	384	LYS	1	0.935	0.959	19.522	-0.132	-0.132	0.000	0.000	0.000	0.000
345	A	385	MET	0	0.033	0.024	21.465	0.006	0.006	0.000	0.000	0.000	0.000
346	A	386	PHE	0	-0.049	-0.016	15.341	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	387	LEU	0	0.048	0.042	20.545	0.008	0.008	0.000	0.000	0.000	0.000
348	A	388	LEU	0	0.002	-0.010	13.859	0.013	0.013	0.000	0.000	0.000	0.000
349	A	389	ASP	-1	-0.730	-0.857	18.498	0.111	0.111	0.000	0.000	0.000	0.000
350	A	390	ASN	0	-0.009	-0.039	15.237	0.033	0.033	0.000	0.000	0.000	0.000
351	A	391	ARG	1	0.801	0.884	16.455	-0.095	-0.095	0.000	0.000	0.000	0.000
352	A	392	HIS	0	-0.066	-0.024	19.174	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	393	LEU	0	-0.037	0.011	13.261	0.004	0.004	0.000	0.000	0.000	0.000
354	A	394	LYS	1	0.980	0.986	15.742	-0.081	-0.081	0.000	0.000	0.000	0.000
355	A	395	GLY	0	0.022	0.008	13.630	0.036	0.036	0.000	0.000	0.000	0.000
356	A	396	GLN	0	-0.005	-0.027	8.400	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	397	ALA	0	0.014	0.006	8.705	0.095	0.095	0.000	0.000	0.000	0.000
358	A	398	GLU	-1	-0.852	-0.922	10.558	0.114	0.114	0.000	0.000	0.000	0.000
359	A	399	LYS	1	0.942	0.962	6.678	0.378	0.378	0.000	0.000	0.000	0.000
360	A	400	TRP	0	-0.085	-0.041	5.017	-0.141	-0.141	0.000	0.000	0.000	0.000
361	A	401	VAL	0	0.035	0.024	7.353	0.032	0.032	0.000	0.000	0.000	0.000
362	A	402	LYS	1	0.946	0.989	10.347	-0.108	-0.108	0.000	0.000	0.000	0.000
363	A	403	ALA	0	-0.069	-0.009	6.128	-0.113	-0.113	0.000	0.000	0.000	0.000
364	A	404	LYS	1	0.972	0.990	7.678	0.142	0.142	0.000	0.000	0.000	0.000
365	A	405	ARG	1	0.860	0.936	2.136	-0.772	-2.864	7.958	-3.381	-2.485	-0.020
366	A	406	PRO	0	0.056	0.035	6.753	-0.033	-0.033	0.000	0.000	0.000	0.000
367	A	407	LEU	0	-0.019	-0.012	9.569	0.136	0.136	0.000	0.000	0.000	0.000
368	A	408	LEU	0	0.005	0.010	12.315	-0.045	-0.045	0.000	0.000	0.000	0.000
369	A	409	SER	0	-0.071	-0.041	15.221	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	410	ILE	0	0.042	0.030	18.647	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	411	GLY	0	0.055	0.040	21.847	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	412	GLY	0	0.040	0.005	25.255	0.002	0.002	0.000	0.000	0.000	0.000
373	A	413	GLN	0	-0.064	-0.039	27.540	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	414	ILE	0	-0.111	-0.079	23.136	0.003	0.003	0.000	0.000	0.000	0.000
375	A	415	LEU	0	0.187	0.087	23.979	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	416	PRO	0	0.011	0.038	21.622	0.008	0.008	0.000	0.000	0.000	0.000
377	A	417	ASN	0	0.066	0.017	20.063	0.001	0.001	0.000	0.000	0.000	0.000
378	A	418	SER	0	-0.038	-0.024	17.261	0.020	0.020	0.000	0.000	0.000	0.000
379	A	419	SER	0	-0.030	-0.028	17.118	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	420	VAL	0	0.020	0.040	17.383	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	421	TYR	0	-0.044	-0.055	12.463	0.057	0.057	0.000	0.000	0.000	0.000
382	A	422	PHE	0	0.027	0.009	13.891	-0.027	-0.027	0.000	0.000	0.000	0.000
383	A	423	ASP	-1	-0.936	-0.963	9.414	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	424	THR	0	0.084	0.045	10.634	-0.032	-0.032	0.000	0.000	0.000	0.000
385	A	425	SER	0	-0.035	-0.014	10.152	0.052	0.052	0.000	0.000	0.000	0.000
386	A	426	LEU	0	0.013	0.001	11.003	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	427	LEU	0	0.002	-0.007	12.874	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	428	GLU	-1	-0.925	-0.967	14.499	0.014	0.014	0.000	0.000	0.000	0.000
389	A	429	GLN	0	0.047	0.027	15.569	-0.018	-0.018	0.000	0.000	0.000	0.000
390	A	430	PHE	0	0.009	-0.010	16.390	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	431	ASP	-1	-0.812	-0.894	17.847	0.098	0.098	0.000	0.000	0.000	0.000
392	A	432	ILE	0	-0.015	-0.016	19.474	0.012	0.012	0.000	0.000	0.000	0.000
393	A	433	ILE	0	-0.007	0.018	15.073	0.003	0.003	0.000	0.000	0.000	0.000
394	A	434	PHE	0	0.009	-0.004	19.215	0.001	0.001	0.000	0.000	0.000	0.000
395	A	435	HIS	0	-0.003	0.025	15.609	0.001	0.001	0.000	0.000	0.000	0.000
396	A	436	ILE	0	0.031	0.008	19.144	-0.016	-0.016	0.000	0.000	0.000	0.000
397	A	437	ARG	1	0.881	0.943	17.668	-0.254	-0.254	0.000	0.000	0.000	0.000
398	A	438	LYS	1	0.931	0.957	19.431	-0.157	-0.157	0.000	0.000	0.000	0.000
399	A	439	THR	0	-0.011	0.000	21.855	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	440	SER	0	-0.044	-0.037	24.335	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	441	PRO	0	0.045	0.018	27.375	0.001	0.001	0.000	0.000	0.000	0.000
402	A	442	SER	0	-0.043	0.012	29.652	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	443	HIS	1	0.888	0.904	31.748	-0.074	-0.074	0.000	0.000	0.000	0.000
404	A	444	ILE	0	-0.038	-0.011	34.763	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	445	LYS	0	0.141	0.098	37.534	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ACE )