FMO DATABASE

FMODB ID: 94J32

Calculation Name: 2HZ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZ7

Chain ID: A

ChEMBL ID:

UniProt ID: P56926

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	562
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11484131.639037
FMO2-HF: Nuclear repulsion	11261363.088911
FMO2-HF: Total energy	-222768.550126
FMO2-MP2: Total energy	-223428.750921

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
-1.882	-0.662	-0.009	-0.608	-0.603	0.003

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.025

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	45	PRO	0	0.005	0.005	3.839	-1.880	-0.660	-0.009	-0.608	-0.603	0.003
4	A	46	LEU	0	-0.017	0.006	6.448	0.392	0.392	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.028	-0.020	7.721	0.265	0.265	0.000	0.000	0.000	0.000
6	A	48	ALA	0	0.023	0.020	11.058	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	49	PRO	0	0.046	0.007	11.634	0.039	0.039	0.000	0.000	0.000	0.000
8	A	50	ASN	0	0.015	0.017	14.701	0.091	0.091	0.000	0.000	0.000	0.000
9	A	51	PHE	0	-0.009	-0.035	18.007	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	52	ILE	0	0.047	0.020	19.221	0.008	0.008	0.000	0.000	0.000	0.000
11	A	53	THR	0	0.017	0.006	14.363	0.007	0.007	0.000	0.000	0.000	0.000
12	A	54	GLU	-1	-0.892	-0.926	17.198	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	55	ILE	0	-0.094	-0.048	19.285	0.014	0.014	0.000	0.000	0.000	0.000
14	A	56	ILE	0	0.028	0.019	17.439	0.009	0.009	0.000	0.000	0.000	0.000
15	A	57	GLU	-1	-0.839	-0.893	14.094	-0.489	-0.489	0.000	0.000	0.000	0.000
16	A	58	ARG	1	0.854	0.913	18.362	0.190	0.190	0.000	0.000	0.000	0.000
17	A	59	ASP	-1	-0.807	-0.913	22.019	-0.170	-0.170	0.000	0.000	0.000	0.000
18	A	60	LEU	0	-0.073	-0.037	17.045	0.006	0.006	0.000	0.000	0.000	0.000
19	A	61	GLU	-1	-1.009	-0.987	20.763	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	62	ALA	0	0.002	0.001	21.990	0.013	0.013	0.000	0.000	0.000	0.000
21	A	63	GLY	0	-0.033	-0.014	24.031	0.013	0.013	0.000	0.000	0.000	0.000
22	A	64	LYS	1	0.825	0.933	25.357	0.154	0.154	0.000	0.000	0.000	0.000
23	A	65	TYR	0	-0.019	-0.032	23.751	0.010	0.010	0.000	0.000	0.000	0.000
24	A	66	PRO	0	-0.025	0.003	23.529	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.874	0.929	18.189	0.279	0.279	0.000	0.000	0.000	0.000
26	A	68	VAL	0	0.040	0.030	17.913	0.018	0.018	0.000	0.000	0.000	0.000
27	A	69	VAL	0	-0.013	0.004	20.224	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	70	THR	0	0.004	-0.005	18.911	0.015	0.015	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.857	0.892	21.840	0.155	0.155	0.000	0.000	0.000	0.000
30	A	72	PHE	0	0.006	0.029	22.097	0.003	0.003	0.000	0.000	0.000	0.000
31	A	73	PRO	0	-0.039	-0.013	24.046	0.003	0.003	0.000	0.000	0.000	0.000
32	A	74	PRO	0	-0.003	0.007	26.275	0.008	0.008	0.000	0.000	0.000	0.000
33	A	75	ASP	-1	-0.740	-0.822	29.115	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	76	PRO	0	-0.020	0.006	32.677	0.002	0.002	0.000	0.000	0.000	0.000
35	A	77	SER	0	0.019	-0.055	33.733	0.006	0.006	0.000	0.000	0.000	0.000
36	A	78	GLY	0	-0.094	-0.060	34.039	0.006	0.006	0.000	0.000	0.000	0.000
37	A	79	TYR	0	-0.049	-0.036	31.122	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	80	ALA	0	0.055	0.040	26.030	0.001	0.001	0.000	0.000	0.000	0.000
39	A	81	HIS	0	0.023	-0.011	27.301	0.007	0.007	0.000	0.000	0.000	0.000
40	A	82	LEU	0	0.035	0.006	23.183	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	83	GLY	0	-0.048	-0.013	23.897	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	84	HIS	0	-0.001	0.001	24.605	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	85	VAL	0	0.010	0.027	18.936	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	86	PHE	0	0.015	0.006	18.306	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	87	ALA	0	0.025	0.010	19.028	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	88	SER	0	0.031	0.009	20.233	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	89	LEU	0	0.016	-0.002	14.369	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	90	LEU	0	-0.017	0.010	15.459	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	91	ASP	-1	-0.803	-0.911	16.509	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	92	PHE	0	-0.016	0.001	13.240	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	93	ASN	0	0.020	-0.013	11.672	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	94	THR	0	-0.013	-0.014	12.275	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	95	ALA	0	0.009	0.016	14.543	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	96	ARG	1	0.799	0.896	10.285	0.422	0.422	0.000	0.000	0.000	0.000
55	A	97	GLN	0	-0.006	-0.001	9.191	-0.258	-0.258	0.000	0.000	0.000	0.000
56	A	98	TYR	0	-0.071	-0.058	10.879	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	99	GLY	0	-0.001	0.011	12.936	0.060	0.060	0.000	0.000	0.000	0.000
58	A	100	GLY	0	-0.010	-0.015	14.476	0.058	0.058	0.000	0.000	0.000	0.000
59	A	101	GLN	0	-0.114	-0.073	17.583	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	102	PHE	0	-0.008	-0.010	18.099	0.000	0.000	0.000	0.000	0.000	0.000
61	A	103	ASN	0	0.040	0.015	20.066	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.049	-0.013	23.422	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.785	0.851	24.912	0.133	0.133	0.000	0.000	0.000	0.000
64	A	106	MET	0	-0.037	-0.010	28.171	0.004	0.004	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.808	-0.909	31.277	-0.080	-0.080	0.000	0.000	0.000	0.000
66	A	108	ASP	-1	-0.791	-0.900	33.385	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	109	THR	0	-0.012	-0.013	36.524	0.006	0.006	0.000	0.000	0.000	0.000
68	A	110	ASN	0	0.003	0.009	38.940	0.005	0.005	0.000	0.000	0.000	0.000
69	A	111	PRO	0	0.027	0.006	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	112	GLU	-1	-0.881	-0.926	43.339	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	113	LEU	0	-0.104	-0.046	39.422	0.002	0.002	0.000	0.000	0.000	0.000
72	A	114	ALA	0	0.059	0.050	37.750	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ARG	1	0.832	0.908	37.454	0.049	0.049	0.000	0.000	0.000	0.000
74	A	116	GLN	0	0.035	-0.005	35.432	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	117	GLU	-1	-0.789	-0.857	35.628	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	118	TYR	0	-0.076	-0.039	33.482	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	VAL	0	0.045	0.026	31.727	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	120	ASP	-1	-0.870	-0.917	30.721	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	121	SER	0	-0.052	-0.049	30.197	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	122	ILE	0	0.023	0.020	26.840	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	123	ALA	0	0.042	0.027	25.974	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.757	-0.856	25.067	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	125	ASP	-1	-0.792	-0.897	24.632	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	126	LEU	0	-0.013	-0.010	21.803	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	127	LYS	1	0.950	0.990	20.249	0.122	0.122	0.000	0.000	0.000	0.000
86	A	128	TRP	0	-0.031	-0.011	19.733	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	129	LEU	0	-0.034	-0.023	17.623	0.001	0.001	0.000	0.000	0.000	0.000
88	A	130	GLY	0	0.005	-0.001	15.548	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	131	LEU	0	-0.059	-0.014	15.585	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	132	ASP	-1	-0.835	-0.918	16.184	-0.267	-0.267	0.000	0.000	0.000	0.000
91	A	133	TRP	0	0.010	0.004	18.258	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	134	GLY	0	-0.022	-0.007	20.772	0.007	0.007	0.000	0.000	0.000	0.000
93	A	135	GLU	-1	-0.929	-0.968	22.257	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	136	HIS	0	-0.005	0.014	23.145	0.017	0.017	0.000	0.000	0.000	0.000
95	A	137	PHE	0	-0.027	-0.017	25.476	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	138	TYR	0	-0.007	-0.022	27.038	0.010	0.010	0.000	0.000	0.000	0.000
97	A	139	TYR	0	0.022	0.014	30.536	0.001	0.001	0.000	0.000	0.000	0.000
98	A	140	ALA	0	0.059	0.022	33.698	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	SER	0	-0.052	-0.061	35.183	0.002	0.002	0.000	0.000	0.000	0.000
100	A	142	ASP	-1	-0.864	-0.907	36.106	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	143	TYR	0	-0.054	-0.028	32.569	0.001	0.001	0.000	0.000	0.000	0.000
102	A	144	PHE	0	0.014	0.005	38.705	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	ASP	-1	-0.870	-0.944	41.805	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	146	ARG	1	0.897	0.951	36.713	0.088	0.088	0.000	0.000	0.000	0.000
105	A	147	TYR	0	-0.001	-0.035	35.688	0.002	0.002	0.000	0.000	0.000	0.000
106	A	148	TYR	0	-0.009	-0.010	41.779	0.002	0.002	0.000	0.000	0.000	0.000
107	A	149	ALA	0	0.009	0.001	44.170	0.002	0.002	0.000	0.000	0.000	0.000
108	A	150	TYR	0	0.048	0.026	38.720	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	ALA	0	0.022	0.016	43.975	0.001	0.001	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.794	-0.865	46.326	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	153	GLN	0	-0.051	-0.021	43.784	0.001	0.001	0.000	0.000	0.000	0.000
112	A	154	LEU	0	0.023	-0.003	43.576	0.002	0.002	0.000	0.000	0.000	0.000
113	A	155	ILE	0	-0.026	-0.011	47.700	0.002	0.002	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.859	0.902	50.932	0.048	0.048	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.083	-0.022	45.892	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	GLY	0	-0.011	0.000	51.182	0.001	0.001	0.000	0.000	0.000	0.000
117	A	159	ASP	-1	-0.818	-0.899	47.495	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	160	ALA	0	-0.017	-0.018	48.110	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	161	TYR	0	-0.084	-0.058	50.154	0.002	0.002	0.000	0.000	0.000	0.000
120	A	162	VAL	0	0.045	0.024	52.329	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	163	GLU	-1	-0.815	-0.871	53.710	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	164	SER	0	0.029	-0.018	55.439	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	165	VAL	0	-0.063	-0.007	56.809	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	SER	0	0.075	0.038	57.537	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	167	PRO	0	0.065	0.015	53.795	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	168	GLU	-1	-0.942	-0.968	54.797	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	169	GLU	-1	-0.807	-0.879	57.116	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	170	LEU	0	-0.039	-0.007	51.138	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	SER	0	-0.010	-0.018	52.792	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	172	ARG	1	0.797	0.871	53.851	0.025	0.025	0.000	0.000	0.000	0.000
131	A	173	LEU	0	-0.031	-0.021	56.659	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	ARG	1	0.837	0.932	46.306	0.042	0.042	0.000	0.000	0.000	0.000
133	A	175	GLY	0	0.060	0.043	52.888	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	176	ASN	0	-0.084	-0.060	51.489	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ALA	0	0.033	0.006	48.906	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	THR	0	-0.015	-0.016	50.880	0.000	0.000	0.000	0.000	0.000	0.000
137	A	179	THR	0	-0.002	0.004	54.369	0.002	0.002	0.000	0.000	0.000	0.000
138	A	180	PRO	0	-0.005	0.004	54.108	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	181	GLY	0	0.056	0.030	53.931	0.001	0.001	0.000	0.000	0.000	0.000
140	A	182	THR	0	-0.097	-0.050	55.191	0.001	0.001	0.000	0.000	0.000	0.000
141	A	183	PRO	0	0.010	-0.007	57.044	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	184	SER	0	-0.003	-0.013	57.729	0.001	0.001	0.000	0.000	0.000	0.000
143	A	185	PRO	0	-0.009	-0.020	59.511	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	TYR	0	-0.002	-0.009	58.391	0.000	0.000	0.000	0.000	0.000	0.000
145	A	187	ARG	1	0.802	0.881	51.847	0.038	0.038	0.000	0.000	0.000	0.000
146	A	188	ASP	-1	-0.933	-0.970	56.702	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	189	ARG	1	0.796	0.891	57.958	0.033	0.033	0.000	0.000	0.000	0.000
148	A	190	SER	0	-0.013	-0.032	58.324	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	191	VAL	0	0.021	0.018	55.074	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	192	GLU	-1	-0.857	-0.922	56.882	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.840	-0.923	59.035	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	194	ASN	0	0.014	0.004	54.563	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	LEU	0	-0.044	-0.016	52.678	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	196	ASP	-1	-0.912	-0.947	55.390	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	197	LEU	0	0.022	0.008	57.103	0.000	0.000	0.000	0.000	0.000	0.000
156	A	198	LEU	0	0.009	0.006	49.267	0.000	0.000	0.000	0.000	0.000	0.000
157	A	199	ARG	1	0.897	0.935	53.064	0.041	0.041	0.000	0.000	0.000	0.000
158	A	200	ARG	1	0.789	0.853	54.583	0.031	0.031	0.000	0.000	0.000	0.000
159	A	201	MET	0	-0.057	-0.007	51.753	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	LYS	1	0.812	0.907	47.926	0.050	0.050	0.000	0.000	0.000	0.000
161	A	203	ALA	0	-0.031	-0.026	52.046	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	GLY	0	0.012	-0.001	54.675	0.001	0.001	0.000	0.000	0.000	0.000
163	A	205	GLU	-1	-0.883	-0.891	55.491	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	206	PHE	0	-0.032	-0.011	56.850	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.039	0.017	56.515	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	208	ASP	-1	-0.791	-0.912	52.380	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	209	GLY	0	-0.096	-0.049	53.149	0.001	0.001	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.870	-0.917	54.381	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	211	HIS	0	0.040	0.029	55.170	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	VAL	0	-0.050	-0.029	50.202	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	213	LEU	0	0.029	0.044	47.591	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	ARG	1	0.812	0.880	48.382	0.038	0.038	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.074	0.044	45.354	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	LYS	1	0.823	0.910	47.503	0.042	0.042	0.000	0.000	0.000	0.000
175	A	217	ILE	0	-0.041	-0.028	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.770	-0.874	48.310	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.034	-0.013	49.523	0.000	0.000	0.000	0.000	0.000	0.000
178	A	220	THR	0	-0.067	-0.054	51.654	0.002	0.002	0.000	0.000	0.000	0.000
179	A	221	ALA	0	0.040	0.040	46.432	0.001	0.001	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.006	-0.006	45.468	0.001	0.001	0.000	0.000	0.000	0.000
181	A	223	ASN	0	0.028	0.022	40.184	0.002	0.002	0.000	0.000	0.000	0.000
182	A	224	MET	0	0.049	0.008	44.335	0.000	0.000	0.000	0.000	0.000	0.000
183	A	225	LYS	1	0.846	0.924	39.522	0.060	0.060	0.000	0.000	0.000	0.000
184	A	226	LEU	0	0.038	0.014	42.065	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	227	ARG	1	0.780	0.910	44.985	0.037	0.037	0.000	0.000	0.000	0.000
186	A	228	ASP	-1	-0.723	-0.805	48.280	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	229	PRO	0	-0.030	0.000	43.630	0.002	0.002	0.000	0.000	0.000	0.000
188	A	230	VAL	0	-0.013	-0.014	45.967	0.000	0.000	0.000	0.000	0.000	0.000
189	A	231	LEU	0	-0.015	-0.002	43.091	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	232	TYR	0	0.049	0.020	44.185	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	233	ARG	1	0.930	0.960	46.139	0.046	0.046	0.000	0.000	0.000	0.000
192	A	234	ILE	0	0.021	0.027	48.453	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	235	VAL	0	-0.053	-0.036	47.065	0.001	0.001	0.000	0.000	0.000	0.000
194	A	236	ASN	0	-0.010	-0.005	49.838	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	237	LYS	1	0.829	0.903	48.163	0.038	0.038	0.000	0.000	0.000	0.000
196	A	238	PRO	0	0.023	0.023	48.200	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	239	HIS	0	-0.007	-0.004	39.688	0.002	0.002	0.000	0.000	0.000	0.000
198	A	240	PHE	0	-0.067	-0.051	36.731	0.001	0.001	0.000	0.000	0.000	0.000
199	A	241	ARG	1	0.829	0.907	36.937	0.074	0.074	0.000	0.000	0.000	0.000
200	A	242	THR	0	0.046	0.002	41.947	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	SER	0	-0.029	-0.013	44.343	0.003	0.003	0.000	0.000	0.000	0.000
202	A	244	ASP	-1	-0.882	-0.953	47.218	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	245	GLU	-1	-0.866	-0.910	46.896	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	246	TRP	0	-0.019	-0.005	45.049	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	HIS	1	0.838	0.931	48.571	0.040	0.040	0.000	0.000	0.000	0.000
206	A	248	ILE	0	-0.027	0.002	47.678	0.001	0.001	0.000	0.000	0.000	0.000
207	A	249	TYR	0	0.036	0.011	43.093	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	250	PRO	0	-0.040	-0.012	40.417	0.002	0.002	0.000	0.000	0.000	0.000
209	A	251	ALA	0	-0.017	-0.011	41.296	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	252	TYR	0	0.058	0.024	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	253	ASP	-1	-0.805	-0.896	37.228	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	254	PHE	0	-0.040	-0.016	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	255	GLU	-1	-0.813	-0.947	35.343	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	256	HIS	0	0.074	0.082	30.413	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	257	PRO	0	-0.046	-0.022	32.945	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	258	LEU	0	0.000	0.012	33.849	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	259	GLN	0	0.008	0.019	31.651	0.003	0.003	0.000	0.000	0.000	0.000
218	A	260	ASP	-1	-0.715	-0.810	29.220	-0.138	-0.138	0.000	0.000	0.000	0.000
219	A	261	ALA	0	-0.002	-0.010	30.174	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	262	ILE	0	-0.101	-0.047	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.770	-0.853	28.077	-0.138	-0.138	0.000	0.000	0.000	0.000
222	A	264	GLY	0	-0.013	0.012	28.253	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	265	VAL	0	-0.061	-0.029	25.156	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	266	THR	0	-0.007	-0.017	23.003	0.005	0.005	0.000	0.000	0.000	0.000
225	A	267	HIS	0	-0.055	-0.025	22.084	0.003	0.003	0.000	0.000	0.000	0.000
226	A	268	SER	0	-0.041	-0.032	23.573	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	269	MET	0	-0.025	-0.001	18.994	0.004	0.004	0.000	0.000	0.000	0.000
228	A	270	CYS	0	-0.011	0.015	24.755	0.004	0.004	0.000	0.000	0.000	0.000
229	A	271	SER	0	0.021	-0.002	26.778	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	272	LEU	0	0.018	-0.011	28.393	0.003	0.003	0.000	0.000	0.000	0.000
231	A	273	GLU	-1	-0.832	-0.877	30.740	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	274	PHE	0	-0.019	-0.005	31.103	0.004	0.004	0.000	0.000	0.000	0.000
233	A	275	VAL	0	0.009	0.004	32.163	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	276	ASP	-1	-0.909	-0.946	34.120	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	277	ASN	0	-0.069	-0.072	35.386	0.004	0.004	0.000	0.000	0.000	0.000
236	A	278	ARG	1	0.908	0.949	31.633	0.091	0.091	0.000	0.000	0.000	0.000
237	A	279	ALA	0	0.011	0.014	35.276	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	ILE	0	-0.005	-0.004	38.679	0.001	0.001	0.000	0.000	0.000	0.000
239	A	281	TYR	0	-0.037	-0.039	30.255	0.000	0.000	0.000	0.000	0.000	0.000
240	A	282	ASP	-1	-0.824	-0.915	34.672	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	283	TRP	0	0.015	-0.003	36.949	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	LEU	0	-0.035	-0.019	38.440	0.002	0.002	0.000	0.000	0.000	0.000
243	A	285	MET	0	-0.045	-0.014	34.106	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	286	GLU	-1	-0.940	-0.962	37.450	-0.075	-0.075	0.000	0.000	0.000	0.000
245	A	287	LYS	1	0.839	0.909	40.037	0.056	0.056	0.000	0.000	0.000	0.000
246	A	288	LEU	0	-0.058	-0.028	40.074	0.003	0.003	0.000	0.000	0.000	0.000
247	A	289	ASN	0	-0.094	-0.042	40.057	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	PHE	0	-0.007	0.005	34.948	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	291	ASP	-1	-0.904	-0.935	34.123	-0.106	-0.106	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.008	-0.019	30.042	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	ARG	1	0.812	0.890	31.544	0.107	0.107	0.000	0.000	0.000	0.000
252	A	294	PRO	0	0.030	0.043	28.658	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	295	HIS	0	0.002	-0.006	27.998	0.012	0.012	0.000	0.000	0.000	0.000
254	A	296	GLN	0	-0.019	-0.018	27.566	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	297	TYR	0	-0.003	-0.016	24.745	0.009	0.009	0.000	0.000	0.000	0.000
256	A	298	GLU	-1	-0.776	-0.873	26.031	-0.108	-0.108	0.000	0.000	0.000	0.000
257	A	299	PHE	0	-0.043	-0.022	23.226	0.001	0.001	0.000	0.000	0.000	0.000
258	A	300	GLY	0	-0.055	-0.047	25.216	0.008	0.008	0.000	0.000	0.000	0.000
259	A	301	ARG	1	0.863	0.890	25.071	0.052	0.052	0.000	0.000	0.000	0.000
260	A	302	ARG	1	0.784	0.872	21.913	0.097	0.097	0.000	0.000	0.000	0.000
261	A	303	GLY	0	-0.013	0.011	25.224	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	304	LEU	0	0.013	0.011	24.383	0.004	0.004	0.000	0.000	0.000	0.000
263	A	305	GLU	-1	-0.819	-0.913	27.182	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	306	TYR	0	-0.075	-0.043	29.729	0.001	0.001	0.000	0.000	0.000	0.000
265	A	307	THR	0	-0.037	-0.025	28.888	0.000	0.000	0.000	0.000	0.000	0.000
266	A	308	ILE	0	-0.046	0.000	31.691	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	309	THR	0	0.043	-0.003	29.190	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	310	SER	0	-0.004	0.009	32.631	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	311	LYS	1	0.929	0.942	35.849	0.051	0.051	0.000	0.000	0.000	0.000
270	A	312	ARG	1	0.980	0.980	37.135	0.038	0.038	0.000	0.000	0.000	0.000
271	A	313	LYS	1	0.838	0.903	38.611	0.028	0.028	0.000	0.000	0.000	0.000
272	A	314	LEU	0	0.028	0.014	33.511	0.003	0.003	0.000	0.000	0.000	0.000
273	A	315	ARG	1	0.870	0.925	38.165	0.028	0.028	0.000	0.000	0.000	0.000
274	A	316	GLU	-1	-0.847	-0.904	40.837	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	317	LEU	0	-0.041	-0.011	38.158	0.002	0.002	0.000	0.000	0.000	0.000
276	A	318	VAL	0	0.027	0.018	38.867	0.002	0.002	0.000	0.000	0.000	0.000
277	A	319	GLN	0	-0.040	-0.023	41.687	0.001	0.001	0.000	0.000	0.000	0.000
278	A	320	ALA	0	-0.051	-0.032	45.054	0.001	0.001	0.000	0.000	0.000	0.000
279	A	321	GLY	0	0.032	0.024	44.252	0.002	0.002	0.000	0.000	0.000	0.000
280	A	322	ARG	1	0.851	0.929	42.079	0.009	0.009	0.000	0.000	0.000	0.000
281	A	323	VAL	0	-0.054	-0.033	37.149	0.002	0.002	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.011	-0.027	38.261	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	325	GLY	0	0.046	0.018	38.489	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	326	TRP	0	0.031	-0.008	34.708	0.000	0.000	0.000	0.000	0.000	0.000
285	A	327	ASP	-1	-0.837	-0.896	32.517	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	328	ASP	-1	-0.726	-0.814	33.213	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	329	PRO	0	0.053	0.025	31.122	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	330	ARG	1	0.804	0.884	30.807	0.007	0.007	0.000	0.000	0.000	0.000
289	A	331	MET	0	-0.101	-0.039	32.554	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	332	PRO	0	0.017	0.003	28.926	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	333	THR	0	0.013	-0.009	27.905	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	334	LEU	0	0.051	0.016	23.012	0.004	0.004	0.000	0.000	0.000	0.000
293	A	335	ARG	1	0.776	0.875	26.165	0.070	0.070	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.016	0.019	28.746	0.004	0.004	0.000	0.000	0.000	0.000
295	A	337	GLN	0	0.016	0.025	24.368	0.009	0.009	0.000	0.000	0.000	0.000
296	A	338	ARG	1	0.766	0.864	24.126	0.079	0.079	0.000	0.000	0.000	0.000
297	A	339	ARG	1	0.779	0.854	25.775	0.023	0.023	0.000	0.000	0.000	0.000
298	A	340	LEU	0	-0.072	-0.032	26.823	0.005	0.005	0.000	0.000	0.000	0.000
299	A	341	GLY	0	0.048	0.019	25.870	0.008	0.008	0.000	0.000	0.000	0.000
300	A	342	VAL	0	-0.047	-0.014	20.829	0.006	0.006	0.000	0.000	0.000	0.000
301	A	343	THR	0	-0.029	-0.040	17.957	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	344	PRO	0	0.029	0.016	17.024	0.000	0.000	0.000	0.000	0.000	0.000
303	A	345	GLU	-1	-0.759	-0.872	12.769	-0.120	-0.120	0.000	0.000	0.000	0.000
304	A	346	ALA	0	0.029	0.028	13.903	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	347	VAL	0	-0.018	-0.012	16.379	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	348	ARG	1	0.845	0.897	11.720	0.210	0.210	0.000	0.000	0.000	0.000
307	A	349	ALA	0	0.020	0.019	12.275	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	350	PHE	0	0.002	0.011	13.234	0.018	0.018	0.000	0.000	0.000	0.000
309	A	351	ALA	0	-0.014	-0.019	15.493	0.003	0.003	0.000	0.000	0.000	0.000
310	A	352	ALA	0	-0.012	-0.006	11.184	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	353	GLN	0	-0.057	-0.033	13.283	0.021	0.021	0.000	0.000	0.000	0.000
312	A	354	ILE	0	-0.065	-0.005	14.977	0.030	0.030	0.000	0.000	0.000	0.000
313	A	355	GLY	0	0.036	0.026	17.203	-0.027	-0.027	0.000	0.000	0.000	0.000
314	A	356	VAL	0	0.055	0.029	17.360	0.013	0.013	0.000	0.000	0.000	0.000
315	A	357	SER	0	0.001	-0.007	19.978	0.005	0.005	0.000	0.000	0.000	0.000
316	A	358	ARG	1	1.006	1.017	23.356	0.104	0.104	0.000	0.000	0.000	0.000
317	A	359	THR	0	0.014	0.016	26.440	0.006	0.006	0.000	0.000	0.000	0.000
318	A	360	ASN	0	0.032	0.035	26.861	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	361	ARG	1	0.913	0.950	24.800	0.029	0.029	0.000	0.000	0.000	0.000
320	A	362	THR	0	-0.029	-0.007	27.257	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	363	VAL	0	-0.001	-0.005	22.016	0.001	0.001	0.000	0.000	0.000	0.000
322	A	364	ASP	-1	-0.807	-0.903	24.671	0.019	0.019	0.000	0.000	0.000	0.000
323	A	365	ILE	0	0.004	-0.018	24.263	0.000	0.000	0.000	0.000	0.000	0.000
324	A	366	ALA	0	0.041	0.045	24.257	0.001	0.001	0.000	0.000	0.000	0.000
325	A	367	VAL	0	-0.001	0.003	18.705	0.009	0.009	0.000	0.000	0.000	0.000
326	A	368	TYR	0	-0.040	-0.046	19.566	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	369	GLU	-1	-0.797	-0.911	20.897	0.031	0.031	0.000	0.000	0.000	0.000
328	A	370	ASN	0	0.015	-0.007	19.853	0.003	0.003	0.000	0.000	0.000	0.000
329	A	371	ALA	0	0.062	0.055	16.677	0.016	0.016	0.000	0.000	0.000	0.000
330	A	372	VAL	0	-0.022	-0.014	17.569	0.005	0.005	0.000	0.000	0.000	0.000
331	A	373	ARG	1	0.774	0.879	20.041	-0.051	-0.051	0.000	0.000	0.000	0.000
332	A	374	ASP	-1	-0.912	-0.961	15.863	0.165	0.165	0.000	0.000	0.000	0.000
333	A	375	ASP	-1	-0.852	-0.875	15.382	0.051	0.051	0.000	0.000	0.000	0.000
334	A	376	LEU	0	-0.001	-0.008	16.588	0.003	0.003	0.000	0.000	0.000	0.000
335	A	377	ASN	0	-0.003	0.017	18.218	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	378	HIS	0	0.069	0.028	15.220	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	379	ARG	1	0.758	0.838	16.207	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	380	ALA	0	-0.025	0.011	19.689	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	381	PRO	0	0.019	0.037	23.258	0.011	0.011	0.000	0.000	0.000	0.000
340	A	382	ARG	1	0.760	0.851	21.897	-0.117	-0.117	0.000	0.000	0.000	0.000
341	A	383	VAL	0	0.008	0.005	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	384	MET	0	-0.086	-0.023	31.649	0.002	0.002	0.000	0.000	0.000	0.000
343	A	385	ALA	0	0.038	0.010	34.966	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	386	VAL	0	-0.099	-0.027	36.890	0.003	0.003	0.000	0.000	0.000	0.000
345	A	387	LEU	0	0.026	0.001	36.027	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	388	ASP	-1	-0.868	-0.916	40.315	0.019	0.019	0.000	0.000	0.000	0.000
347	A	389	PRO	0	-0.016	-0.004	43.457	0.002	0.002	0.000	0.000	0.000	0.000
348	A	390	VAL	0	0.008	0.010	45.324	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	391	LYS	1	0.893	0.927	47.615	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	392	VAL	0	-0.012	-0.016	47.766	0.000	0.000	0.000	0.000	0.000	0.000
351	A	393	THR	0	-0.020	-0.018	50.013	0.000	0.000	0.000	0.000	0.000	0.000
352	A	394	LEU	0	-0.046	-0.029	47.366	0.001	0.001	0.000	0.000	0.000	0.000
353	A	395	THR	0	-0.028	-0.038	52.006	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	396	ASN	0	-0.020	-0.002	52.962	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	397	LEU	0	-0.012	0.016	48.667	0.001	0.001	0.000	0.000	0.000	0.000
356	A	398	ASP	-1	-0.883	-0.942	52.964	0.022	0.022	0.000	0.000	0.000	0.000
357	A	399	GLY	0	-0.011	-0.009	52.229	0.000	0.000	0.000	0.000	0.000	0.000
358	A	400	GLU	-1	-0.855	-0.906	45.491	0.027	0.027	0.000	0.000	0.000	0.000
359	A	401	LYS	1	0.943	0.984	42.884	-0.044	-0.044	0.000	0.000	0.000	0.000
360	A	402	THR	0	0.035	0.009	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	403	LEU	0	-0.093	-0.039	38.795	0.002	0.002	0.000	0.000	0.000	0.000
362	A	404	SER	0	0.096	0.050	35.679	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	405	LEU	0	-0.055	-0.023	33.395	0.005	0.005	0.000	0.000	0.000	0.000
364	A	406	PRO	0	0.051	0.028	28.261	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	407	TYR	0	0.030	0.003	26.381	0.000	0.000	0.000	0.000	0.000	0.000
366	A	408	TRP	0	-0.013	-0.007	21.188	0.005	0.005	0.000	0.000	0.000	0.000
367	A	409	PRO	0	-0.009	0.003	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	410	HIS	0	0.038	0.000	22.883	0.010	0.010	0.000	0.000	0.000	0.000
369	A	411	ASP	-1	-0.941	-0.976	20.191	0.201	0.201	0.000	0.000	0.000	0.000
370	A	412	VAL	0	0.024	0.021	18.396	0.028	0.028	0.000	0.000	0.000	0.000
371	A	413	VAL	0	-0.009	-0.001	17.856	0.018	0.018	0.000	0.000	0.000	0.000
372	A	414	ARG	1	0.865	0.934	17.798	-0.267	-0.267	0.000	0.000	0.000	0.000
373	A	415	ASP	-1	-0.946	-0.970	14.069	0.436	0.436	0.000	0.000	0.000	0.000
374	A	416	SER	0	-0.043	-0.043	13.558	0.044	0.044	0.000	0.000	0.000	0.000
375	A	417	PRO	0	-0.034	-0.020	10.458	0.026	0.026	0.000	0.000	0.000	0.000
376	A	418	ASP	-1	-0.808	-0.901	12.332	0.181	0.181	0.000	0.000	0.000	0.000
377	A	419	GLY	0	-0.032	-0.004	14.778	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	420	LEU	0	-0.059	-0.013	17.436	-0.029	-0.029	0.000	0.000	0.000	0.000
379	A	421	VAL	0	-0.006	0.005	18.578	0.025	0.025	0.000	0.000	0.000	0.000
380	A	422	GLY	0	0.000	0.014	20.405	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	423	MET	0	0.030	0.031	21.724	0.008	0.008	0.000	0.000	0.000	0.000
382	A	424	PRO	0	-0.001	0.015	25.270	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	425	GLY	0	0.027	-0.003	26.277	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	426	GLY	0	-0.054	-0.011	26.482	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	427	GLY	0	0.031	0.016	22.498	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	428	ARG	1	0.795	0.876	16.399	-0.137	-0.137	0.000	0.000	0.000	0.000
387	A	429	VAL	0	-0.018	-0.010	21.195	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	430	ALA	0	0.097	0.049	22.489	0.015	0.015	0.000	0.000	0.000	0.000
389	A	431	PRO	0	0.015	0.001	22.478	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	432	GLU	-1	-0.936	-0.974	24.896	0.104	0.104	0.000	0.000	0.000	0.000
391	A	433	GLU	-1	-0.935	-0.981	27.085	0.055	0.055	0.000	0.000	0.000	0.000
392	A	434	ALA	0	-0.036	-0.004	25.366	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	435	VAL	0	-0.041	-0.026	27.485	0.006	0.006	0.000	0.000	0.000	0.000
394	A	436	ARG	1	0.811	0.893	30.852	-0.065	-0.065	0.000	0.000	0.000	0.000
395	A	437	ASP	-1	-0.871	-0.938	33.804	0.041	0.041	0.000	0.000	0.000	0.000
396	A	438	VAL	0	-0.066	-0.038	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	439	PRO	0	-0.013	0.003	38.614	0.001	0.001	0.000	0.000	0.000	0.000
398	A	440	LEU	0	-0.012	-0.010	42.415	0.000	0.000	0.000	0.000	0.000	0.000
399	A	441	THR	0	0.004	-0.016	44.296	0.000	0.000	0.000	0.000	0.000	0.000
400	A	442	ARG	1	0.911	0.946	47.739	-0.022	-0.022	0.000	0.000	0.000	0.000
401	A	443	GLU	-1	-0.815	-0.843	50.222	0.021	0.021	0.000	0.000	0.000	0.000
402	A	444	LEU	0	-0.011	-0.001	44.650	0.001	0.001	0.000	0.000	0.000	0.000
403	A	445	TYR	0	0.021	0.017	44.150	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	446	ILE	0	0.021	0.000	42.868	0.003	0.003	0.000	0.000	0.000	0.000
405	A	447	GLU	-1	-0.678	-0.828	38.964	0.031	0.031	0.000	0.000	0.000	0.000
406	A	448	ARG	1	0.850	0.902	42.737	-0.021	-0.021	0.000	0.000	0.000	0.000
407	A	449	ASP	-1	-0.924	-0.958	41.112	0.037	0.037	0.000	0.000	0.000	0.000
408	A	450	ASP	-1	-0.780	-0.858	40.499	0.048	0.048	0.000	0.000	0.000	0.000
409	A	451	PHE	0	-0.020	-0.020	43.697	0.001	0.001	0.000	0.000	0.000	0.000
410	A	452	SER	0	-0.012	-0.012	47.483	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	453	PRO	0	0.029	0.000	49.508	0.001	0.001	0.000	0.000	0.000	0.000
412	A	454	ALA	0	-0.010	0.004	52.386	0.000	0.000	0.000	0.000	0.000	0.000
413	A	455	PRO	0	-0.028	0.002	49.269	0.000	0.000	0.000	0.000	0.000	0.000
414	A	456	PRO	0	0.031	0.028	46.293	0.000	0.000	0.000	0.000	0.000	0.000
415	A	457	LYS	1	1.000	0.969	48.100	-0.041	-0.041	0.000	0.000	0.000	0.000
416	A	458	GLY	0	-0.039	-0.023	44.998	0.001	0.001	0.000	0.000	0.000	0.000
417	A	459	PHE	0	-0.011	0.005	43.770	0.003	0.003	0.000	0.000	0.000	0.000
418	A	460	LYS	1	0.932	0.952	39.898	-0.061	-0.061	0.000	0.000	0.000	0.000
419	A	461	ARG	1	0.815	0.906	40.763	-0.042	-0.042	0.000	0.000	0.000	0.000
420	A	462	LEU	0	0.015	0.030	43.975	0.000	0.000	0.000	0.000	0.000	0.000
421	A	463	THR	0	0.032	0.015	47.127	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	464	PRO	0	0.044	0.024	50.541	0.000	0.000	0.000	0.000	0.000	0.000
423	A	465	GLY	0	-0.007	0.020	54.154	0.000	0.000	0.000	0.000	0.000	0.000
424	A	466	GLY	0	-0.033	-0.005	51.000	0.001	0.001	0.000	0.000	0.000	0.000
425	A	467	THR	0	-0.052	-0.063	48.080	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	468	VAL	0	-0.014	-0.002	42.678	0.001	0.001	0.000	0.000	0.000	0.000
427	A	469	ARG	1	0.954	0.972	39.559	-0.061	-0.061	0.000	0.000	0.000	0.000
428	A	470	LEU	0	0.043	0.030	41.186	0.001	0.001	0.000	0.000	0.000	0.000
429	A	471	ARG	1	0.829	0.854	30.819	-0.076	-0.076	0.000	0.000	0.000	0.000
430	A	472	GLY	0	-0.003	0.001	37.181	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	473	ALA	0	0.011	0.005	37.824	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	474	GLY	0	0.019	0.023	41.594	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	475	ILE	0	-0.071	-0.033	43.679	0.001	0.001	0.000	0.000	0.000	0.000
434	A	476	ILE	0	0.050	0.043	45.897	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	477	ARG	1	0.845	0.891	48.498	-0.029	-0.029	0.000	0.000	0.000	0.000
436	A	478	ALA	0	0.011	0.012	51.238	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	479	ASP	-1	-0.809	-0.875	52.720	0.029	0.029	0.000	0.000	0.000	0.000
438	A	480	ASP	-1	-0.858	-0.933	55.842	0.020	0.020	0.000	0.000	0.000	0.000
439	A	481	PHE	0	-0.018	-0.016	54.653	0.001	0.001	0.000	0.000	0.000	0.000
440	A	482	GLY	0	0.018	0.035	56.526	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	483	THR	0	-0.061	-0.043	56.466	0.001	0.001	0.000	0.000	0.000	0.000
442	A	484	ASP	-1	-0.812	-0.893	56.384	0.015	0.015	0.000	0.000	0.000	0.000
443	A	485	GLU	-1	-0.907	-0.970	59.232	0.013	0.013	0.000	0.000	0.000	0.000
444	A	486	ALA	0	-0.082	-0.028	56.694	0.000	0.000	0.000	0.000	0.000	0.000
445	A	487	GLY	0	-0.020	-0.008	56.821	0.000	0.000	0.000	0.000	0.000	0.000
446	A	488	GLN	0	-0.012	-0.005	49.936	0.002	0.002	0.000	0.000	0.000	0.000
447	A	489	VAL	0	-0.032	-0.022	50.816	0.000	0.000	0.000	0.000	0.000	0.000
448	A	490	THR	0	0.016	0.000	52.555	0.000	0.000	0.000	0.000	0.000	0.000
449	A	491	HIS	0	-0.043	-0.014	52.935	0.000	0.000	0.000	0.000	0.000	0.000
450	A	492	ILE	0	0.014	0.004	49.474	0.000	0.000	0.000	0.000	0.000	0.000
451	A	493	ARG	1	0.863	0.941	53.192	-0.020	-0.020	0.000	0.000	0.000	0.000
452	A	494	ALA	0	0.024	0.004	50.992	0.001	0.001	0.000	0.000	0.000	0.000
453	A	495	THR	0	-0.034	-0.031	52.791	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	496	LEU	0	-0.018	-0.008	46.489	0.002	0.002	0.000	0.000	0.000	0.000
455	A	497	LEU	0	-0.038	-0.035	49.506	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	498	GLY	0	0.043	0.015	49.452	0.001	0.001	0.000	0.000	0.000	0.000
457	A	499	GLU	-1	-0.950	-0.989	47.801	0.046	0.046	0.000	0.000	0.000	0.000
458	A	500	ASP	-1	-0.887	-0.935	48.196	0.044	0.044	0.000	0.000	0.000	0.000
459	A	501	ALA	0	-0.023	0.010	48.639	0.001	0.001	0.000	0.000	0.000	0.000
460	A	502	LYS	1	0.866	0.920	46.368	-0.044	-0.044	0.000	0.000	0.000	0.000
461	A	503	ALA	0	0.021	0.016	43.913	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	504	ALA	0	-0.019	-0.005	43.164	0.003	0.003	0.000	0.000	0.000	0.000
463	A	505	GLY	0	0.012	0.004	40.127	0.003	0.003	0.000	0.000	0.000	0.000
464	A	506	VAL	0	-0.077	-0.038	36.849	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	507	ILE	0	-0.009	0.018	38.082	0.002	0.002	0.000	0.000	0.000	0.000
466	A	508	HIS	0	0.050	0.026	35.849	0.005	0.005	0.000	0.000	0.000	0.000
467	A	509	TRP	0	-0.069	-0.042	37.887	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	510	VAL	0	0.036	0.012	38.856	0.001	0.001	0.000	0.000	0.000	0.000
469	A	511	SER	0	-0.008	-0.018	41.449	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	512	ALA	0	-0.016	-0.036	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	513	GLU	-1	-0.902	-0.941	46.938	0.021	0.021	0.000	0.000	0.000	0.000
472	A	514	ARG	1	0.836	0.890	43.772	-0.023	-0.023	0.000	0.000	0.000	0.000
473	A	515	ALA	0	-0.038	-0.002	41.693	0.000	0.000	0.000	0.000	0.000	0.000
474	A	516	LEU	0	0.016	0.017	38.430	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	517	PRO	0	0.008	0.004	41.362	0.002	0.002	0.000	0.000	0.000	0.000
476	A	518	ALA	0	0.022	0.002	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	519	GLU	-1	-0.781	-0.859	40.013	0.002	0.002	0.000	0.000	0.000	0.000
478	A	520	PHE	0	0.003	0.006	35.719	0.000	0.000	0.000	0.000	0.000	0.000
479	A	521	ARG	1	0.705	0.840	35.784	0.003	0.003	0.000	0.000	0.000	0.000
480	A	522	LEU	0	-0.030	-0.022	34.778	0.001	0.001	0.000	0.000	0.000	0.000
481	A	523	TYR	0	0.060	0.012	32.311	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	524	ASP	-1	-0.843	-0.908	33.354	0.022	0.022	0.000	0.000	0.000	0.000
483	A	525	ARG	1	0.832	0.909	28.510	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	526	LEU	0	0.029	0.025	33.251	0.001	0.001	0.000	0.000	0.000	0.000
485	A	527	PHE	0	-0.034	-0.028	34.788	0.000	0.000	0.000	0.000	0.000	0.000
486	A	528	ARG	1	1.001	0.995	35.113	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	529	VAL	0	-0.052	-0.017	36.569	0.003	0.003	0.000	0.000	0.000	0.000
488	A	530	PRO	0	0.085	0.033	32.504	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	531	HIS	0	0.021	0.006	32.956	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	532	PRO	0	-0.018	0.006	34.961	0.000	0.000	0.000	0.000	0.000	0.000
491	A	533	GLU	-1	-0.862	-0.935	35.519	-0.032	-0.032	0.000	0.000	0.000	0.000
492	A	534	GLY	0	-0.018	0.001	38.421	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	535	GLU	-1	-0.900	-0.957	36.371	-0.009	-0.009	0.000	0.000	0.000	0.000
494	A	536	ASN	0	-0.033	-0.001	36.554	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	565	GLY	0	0.053	0.015	46.212	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	566	PHE	0	0.035	0.000	40.185	0.002	0.002	0.000	0.000	0.000	0.000
497	A	567	MET	0	0.023	0.008	41.717	0.002	0.002	0.000	0.000	0.000	0.000
498	A	568	ARG	1	0.907	0.979	43.660	0.007	0.007	0.000	0.000	0.000	0.000
499	A	569	TYR	0	-0.033	-0.043	39.773	0.003	0.003	0.000	0.000	0.000	0.000
500	A	570	LEU	0	-0.007	0.019	39.230	0.001	0.001	0.000	0.000	0.000	0.000
501	A	571	THR	0	-0.016	-0.030	36.538	0.002	0.002	0.000	0.000	0.000	0.000
502	A	572	PRO	0	-0.053	-0.018	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	573	ASP	-1	-0.880	-0.950	41.042	0.010	0.010	0.000	0.000	0.000	0.000
504	A	574	SER	0	-0.025	0.000	37.021	0.001	0.001	0.000	0.000	0.000	0.000
505	A	575	LEU	0	0.007	0.004	36.985	0.000	0.000	0.000	0.000	0.000	0.000
506	A	576	ARG	1	0.954	0.990	38.482	-0.019	-0.019	0.000	0.000	0.000	0.000
507	A	577	VAL	0	0.011	0.004	39.424	0.000	0.000	0.000	0.000	0.000	0.000
508	A	578	LEU	0	-0.021	0.001	39.563	0.001	0.001	0.000	0.000	0.000	0.000
509	A	579	ARG	1	0.857	0.913	41.522	-0.007	-0.007	0.000	0.000	0.000	0.000
510	A	580	GLY	0	0.033	0.006	42.014	0.001	0.001	0.000	0.000	0.000	0.000
511	A	581	TYR	0	-0.017	-0.002	41.273	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	582	VAL	0	0.035	0.021	35.123	0.003	0.003	0.000	0.000	0.000	0.000
513	A	583	GLU	-1	-0.759	-0.845	34.645	0.044	0.044	0.000	0.000	0.000	0.000
514	A	584	PRO	0	0.045	-0.001	37.386	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	585	SER	0	-0.047	-0.035	34.405	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	586	VAL	0	0.027	0.012	32.725	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	587	ALA	0	-0.045	-0.028	34.354	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	588	GLY	0	-0.019	0.000	35.153	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	589	ASP	-1	-0.809	-0.863	30.088	0.026	0.026	0.000	0.000	0.000	0.000
520	A	590	PRO	0	0.036	0.034	27.323	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	591	ALA	0	0.027	0.013	29.649	0.003	0.003	0.000	0.000	0.000	0.000
522	A	592	ASP	-1	-0.938	-0.969	24.380	-0.013	-0.013	0.000	0.000	0.000	0.000
523	A	593	THR	0	-0.021	-0.021	25.391	0.003	0.003	0.000	0.000	0.000	0.000
524	A	594	ARG	1	0.846	0.922	22.348	0.006	0.006	0.000	0.000	0.000	0.000
525	A	595	TYR	0	0.002	-0.050	25.435	0.006	0.006	0.000	0.000	0.000	0.000
526	A	596	GLN	0	-0.032	-0.014	24.726	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	597	PHE	0	-0.014	-0.004	27.511	0.002	0.002	0.000	0.000	0.000	0.000
528	A	598	GLU	-1	-0.715	-0.855	30.331	0.075	0.075	0.000	0.000	0.000	0.000
529	A	599	ARG	1	0.688	0.780	31.173	-0.057	-0.057	0.000	0.000	0.000	0.000
530	A	600	GLN	0	-0.021	-0.017	32.060	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	601	GLY	0	-0.046	-0.036	29.071	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	602	TYR	0	0.006	0.009	22.313	0.004	0.004	0.000	0.000	0.000	0.000
533	A	603	PHE	0	-0.001	-0.008	27.450	-0.007	-0.007	0.000	0.000	0.000	0.000
534	A	604	TRP	0	0.024	0.025	26.241	0.003	0.003	0.000	0.000	0.000	0.000
535	A	605	ARG	1	0.918	0.974	29.609	-0.010	-0.010	0.000	0.000	0.000	0.000
536	A	606	ASP	-1	-0.754	-0.859	31.149	-0.015	-0.015	0.000	0.000	0.000	0.000
537	A	607	PRO	0	0.019	0.004	29.311	0.000	0.000	0.000	0.000	0.000	0.000
538	A	608	VAL	0	0.011	0.001	32.063	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	609	GLU	-1	-0.806	-0.905	34.860	-0.009	-0.009	0.000	0.000	0.000	0.000
540	A	610	LEU	0	-0.021	0.001	32.607	0.002	0.002	0.000	0.000	0.000	0.000
541	A	611	GLU	-1	-0.922	-0.953	34.608	-0.027	-0.027	0.000	0.000	0.000	0.000
542	A	612	ARG	1	0.826	0.933	37.399	0.013	0.013	0.000	0.000	0.000	0.000
543	A	613	VAL	0	0.022	0.015	40.775	0.000	0.000	0.000	0.000	0.000	0.000
544	A	614	ASP	-1	-0.875	-0.946	43.637	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	615	SER	0	-0.116	-0.069	44.244	0.000	0.000	0.000	0.000	0.000	0.000
546	A	616	ARG	1	0.770	0.854	39.778	0.005	0.005	0.000	0.000	0.000	0.000
547	A	617	GLU	-1	-0.842	-0.892	39.373	-0.004	-0.004	0.000	0.000	0.000	0.000
548	A	618	ASP	-1	-0.980	-0.978	41.009	0.003	0.003	0.000	0.000	0.000	0.000
549	A	619	ALA	0	-0.023	-0.009	43.162	0.002	0.002	0.000	0.000	0.000	0.000
550	A	620	LEU	0	-0.004	-0.006	36.374	0.000	0.000	0.000	0.000	0.000	0.000
551	A	621	VAL	0	0.016	0.014	36.417	0.002	0.002	0.000	0.000	0.000	0.000
552	A	622	PHE	0	0.005	0.004	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	623	GLY	0	-0.012	-0.004	32.572	0.000	0.000	0.000	0.000	0.000	0.000
554	A	624	ARG	1	0.879	0.922	30.426	-0.023	-0.023	0.000	0.000	0.000	0.000
555	A	625	ILE	0	-0.025	-0.015	24.608	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	626	ILE	0	-0.010	-0.010	24.142	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	627	THR	0	-0.007	0.002	27.637	0.004	0.004	0.000	0.000	0.000	0.000
558	A	628	LEU	0	0.027	0.018	26.734	0.003	0.003	0.000	0.000	0.000	0.000
559	A	629	LYS	1	0.924	0.958	26.023	-0.072	-0.072	0.000	0.000	0.000	0.000
560	A	630	ASP	-1	-0.799	-0.896	26.701	0.036	0.036	0.000	0.000	0.000	0.000
561	A	631	THR	0	-0.072	-0.041	28.424	0.002	0.002	0.000	0.000	0.000	0.000
562	A	632	TRP	0	-0.076	-0.015	31.118	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)