FMO DATABASE

FMODB ID: ZY1VN

Calculation Name: 1J5S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXR9

Base Structure: X-ray

Registration Date: 2023-06-19

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	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9086831.176849
FMO2-HF: Nuclear repulsion	8902934.544485
FMO2-HF: Total energy	-183896.632363
FMO2-MP2: Total energy	-184433.999555

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-9.019	-6.34	2.335	-1.852	-3.162	-0.019

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.015

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	2	PHE	0	0.018	0.023	2.350	-10.681	-8.149	2.336	-1.834	-3.034	-0.019
4	A	3	LEU	0	0.017	0.013	4.604	1.708	1.855	-0.001	-0.018	-0.128	0.000
5	A	4	GLY	0	0.017	0.004	6.055	0.964	0.964	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.936	-0.981	7.421	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.884	-0.934	5.375	0.715	0.715	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.104	-0.097	5.440	-0.356	-0.356	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.019	-0.030	6.185	0.740	0.740	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.055	-0.012	7.197	0.438	0.438	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.047	-0.050	7.055	0.252	0.252	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.046	0.031	9.024	0.263	0.263	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.989	0.975	11.764	-1.069	-1.069	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.038	-0.015	13.444	-0.095	-0.095	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.038	0.021	12.062	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.026	0.022	10.516	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.839	0.919	13.295	-0.344	-0.344	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.001	0.014	16.678	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.047	0.023	13.520	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.066	-0.060	14.496	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.916	-0.961	17.357	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.023	0.010	19.309	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.871	0.964	15.512	0.196	0.196	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.917	-0.959	18.849	-0.259	-0.259	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.051	-0.016	22.076	0.023	0.023	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.034	0.032	23.814	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.019	-0.012	22.820	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.006	-0.001	26.027	0.019	0.019	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.751	-0.835	27.613	-0.380	-0.380	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.000	-0.008	28.670	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	HIS	0	-0.067	-0.014	29.729	0.031	0.031	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.015	-0.004	28.979	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.067	-0.043	30.009	0.041	0.041	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.011	0.001	30.161	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.834	-0.916	32.877	-0.211	-0.211	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.035	0.012	35.903	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.903	0.952	37.996	0.195	0.195	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.891	-0.946	34.928	-0.255	-0.255	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.056	-0.027	33.657	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.039	-0.016	36.126	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.900	-0.967	39.056	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	41	ASN	0	0.043	0.020	35.332	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.907	0.949	36.377	0.205	0.205	0.000	0.000	0.000	0.000
44	A	43	PRO	0	-0.025	-0.006	32.569	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	44	TRP	0	0.039	0.027	29.009	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.108	-0.077	31.500	0.018	0.018	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.919	-0.967	28.728	-0.344	-0.344	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.058	0.026	20.719	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.056	0.029	25.071	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.789	-0.891	26.879	-0.333	-0.333	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.005	0.011	24.014	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.840	-0.940	20.511	-0.799	-0.799	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.031	-0.034	23.943	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.058	-0.033	25.869	0.020	0.020	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.028	-0.004	28.615	0.023	0.023	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.847	-0.912	23.496	-0.615	-0.615	0.000	0.000	0.000	0.000
57	A	56	HIS	0	0.016	0.002	26.587	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.042	0.017	22.695	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.009	-0.015	21.786	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	59	TRP	0	-0.047	-0.022	23.981	0.012	0.012	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.826	-0.925	25.508	-0.482	-0.482	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.021	0.002	19.625	0.013	0.013	0.000	0.000	0.000	0.000
63	A	62	MET	0	0.020	0.013	23.543	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.765	0.843	25.215	0.399	0.399	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.857	0.933	24.220	0.511	0.511	0.000	0.000	0.000	0.000
66	A	65	CYS	0	-0.068	-0.011	21.963	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.051	-0.021	24.581	0.011	0.011	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.047	-0.014	25.424	0.024	0.024	0.000	0.000	0.000	0.000
69	A	68	SER	0	0.025	0.004	28.402	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.621	-0.810	31.477	-0.372	-0.372	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.905	-0.923	33.530	-0.267	-0.267	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.052	-0.093	29.245	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.025	-0.001	28.800	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.014	-0.018	30.762	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.003	0.023	33.692	0.019	0.019	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.016	-0.011	35.845	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.840	0.985	32.572	0.289	0.289	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.013	0.010	32.916	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.047	0.024	30.410	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.862	0.928	27.572	0.302	0.302	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.850	-0.934	27.746	-0.310	-0.310	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.807	0.886	27.912	0.309	0.309	0.000	0.000	0.000	0.000
83	A	82	TRP	0	-0.028	-0.023	19.757	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	83	LEU	0	0.008	-0.004	23.463	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.053	-0.008	23.397	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.036	0.014	20.928	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.005	-0.005	19.107	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.925	0.971	18.548	0.388	0.388	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.015	-0.031	19.250	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.050	0.032	14.934	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	90	PRO	0	0.041	0.014	13.671	-0.136	-0.136	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.871	0.938	14.400	0.563	0.563	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.049	-0.027	16.258	0.076	0.076	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.003	0.009	10.531	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.001	-0.002	11.889	0.171	0.171	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.004	-0.003	12.967	0.135	0.135	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.092	0.045	14.778	-0.139	-0.139	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.034	0.019	15.516	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.050	-0.028	10.016	0.101	0.101	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.840	-0.890	10.398	-2.457	-2.457	0.000	0.000	0.000	0.000
101	A	100	TRP	0	0.007	-0.010	12.721	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.031	0.035	16.016	0.011	0.011	0.000	0.000	0.000	0.000
103	A	102	HIS	0	0.000	-0.005	11.654	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.019	-0.008	11.889	0.037	0.037	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.763	-0.816	14.449	-0.754	-0.754	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.006	0.002	16.136	0.087	0.087	0.000	0.000	0.000	0.000
107	A	106	TRP	0	-0.026	-0.018	8.836	0.057	0.057	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.826	0.908	10.397	1.613	1.613	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.927	0.968	17.299	0.699	0.699	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.015	0.014	19.674	0.072	0.072	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.071	-0.042	17.695	0.014	0.014	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.019	0.005	17.023	0.037	0.037	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.931	0.961	11.965	0.589	0.589	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.835	0.904	12.130	0.445	0.445	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.018	0.005	8.555	-0.176	-0.176	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.034	-0.011	11.982	0.228	0.228	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.030	0.006	13.847	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.925	-0.970	16.364	-0.485	-0.485	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.962	-0.978	14.690	-0.549	-0.549	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.046	-0.012	14.448	0.092	0.092	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.025	-0.004	17.615	0.025	0.025	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.801	-0.908	20.573	-0.349	-0.349	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.815	-0.885	18.807	-0.410	-0.410	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.043	0.027	17.867	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	TRP	0	-0.004	0.006	20.761	0.019	0.019	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.932	-0.973	24.276	-0.272	-0.272	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.934	-0.981	20.103	-0.484	-0.484	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.045	-0.049	22.348	0.022	0.022	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.984	1.003	24.882	0.324	0.324	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.896	0.949	27.715	0.260	0.260	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.920	0.961	22.043	0.437	0.437	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.049	0.011	26.657	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.021	-0.009	28.800	0.009	0.009	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.956	-0.956	29.959	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.102	-0.026	24.691	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.035	0.005	29.822	0.013	0.013	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.062	0.017	30.742	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	137	GLN	0	0.043	0.023	30.861	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.817	0.933	28.802	0.277	0.277	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.021	-0.010	25.581	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.017	-0.006	27.162	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.953	0.977	28.741	0.201	0.201	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.914	-0.965	25.161	-0.292	-0.292	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.180	-0.068	22.372	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.886	0.952	24.373	0.217	0.217	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.011	0.020	26.605	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.782	-0.846	28.389	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.012	-0.021	30.696	0.014	0.014	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.025	0.000	30.050	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	149	CYS	0	-0.015	0.000	32.417	0.024	0.024	0.000	0.000	0.000	0.000
151	A	150	THR	0	0.010	0.022	33.287	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.012	-0.018	34.775	0.009	0.009	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.857	-0.930	37.069	-0.206	-0.206	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.740	-0.792	40.686	-0.162	-0.162	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.079	0.049	43.730	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.070	0.022	46.717	0.007	0.007	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.103	-0.043	44.021	0.007	0.007	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.004	-0.033	46.812	0.002	0.002	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.022	0.020	43.197	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.884	-0.946	45.409	-0.141	-0.141	0.000	0.000	0.000	0.000
161	A	160	HIS	0	0.015	-0.018	41.662	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.037	0.026	38.710	0.004	0.004	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.913	0.968	42.169	0.126	0.126	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.965	0.978	43.772	0.150	0.150	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.001	0.005	39.085	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.922	0.979	40.695	0.134	0.134	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-1.015	-1.013	42.359	-0.119	-0.119	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.009	-0.010	42.756	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.047	-0.008	36.169	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.926	-0.946	37.407	-0.134	-0.134	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.093	-0.066	34.644	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.008	-0.003	32.182	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.055	-0.017	34.579	0.016	0.016	0.000	0.000	0.000	0.000
174	A	173	ILE	0	0.003	-0.009	34.829	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.017	-0.014	36.379	0.011	0.011	0.000	0.000	0.000	0.000
176	A	175	PRO	0	0.026	0.041	37.225	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.014	-0.018	36.592	0.007	0.007	0.000	0.000	0.000	0.000
178	A	177	TRP	0	0.032	0.006	39.205	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.870	0.938	33.837	0.252	0.252	0.000	0.000	0.000	0.000
180	A	179	PRO	0	-0.020	0.011	41.349	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.817	-0.927	39.974	-0.192	-0.192	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.890	0.942	41.982	0.192	0.192	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.063	0.028	45.962	0.004	0.004	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.010	0.028	43.570	0.006	0.006	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.081	-0.055	43.171	0.005	0.005	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.075	0.031	47.478	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.866	-0.929	47.867	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.824	0.912	42.812	0.180	0.180	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.885	-0.951	48.308	-0.148	-0.148	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.017	0.006	49.251	0.005	0.005	0.000	0.000	0.000	0.000
191	A	190	TRP	0	-0.063	-0.029	49.783	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.986	0.990	51.379	0.104	0.104	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.892	-0.941	52.289	-0.132	-0.132	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.276	-0.208	47.081	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.019	0.015	51.882	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.866	-0.945	54.414	-0.102	-0.102	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.927	0.961	49.001	0.148	0.148	0.000	0.000	0.000	0.000
198	A	197	MET	0	-0.051	-0.013	51.130	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.066	0.045	53.992	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.978	-0.980	56.751	-0.105	-0.105	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.842	0.914	49.186	0.136	0.136	0.000	0.000	0.000	0.000
202	A	201	TYR	0	-0.030	-0.024	49.815	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.049	-0.018	56.637	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.899	-0.975	58.544	-0.084	-0.084	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.857	-0.908	60.851	-0.086	-0.086	0.000	0.000	0.000	0.000
206	A	205	THR	0	0.040	0.012	56.299	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.086	-0.021	58.963	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	THR	0	0.028	-0.046	61.099	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.001	-0.013	55.900	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.833	-0.912	58.014	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.050	0.053	59.322	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	PHE	0	0.015	-0.007	51.688	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.037	-0.026	53.739	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	213	ASN	0	-0.034	-0.017	54.932	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.023	-0.014	55.090	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.048	-0.032	49.469	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	TRP	0	0.034	0.006	50.845	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.930	0.978	52.475	0.091	0.091	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.040	-0.025	48.760	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	219	HIS	0	0.016	0.001	46.673	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.813	-0.958	48.331	-0.096	-0.096	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.027	0.003	49.159	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.022	-0.014	42.255	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.788	0.947	45.486	0.102	0.102	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.995	-0.990	46.671	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	225	HIS	0	-0.104	-0.047	44.281	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	GLY	0	-0.022	-0.013	42.913	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	227	CYS	0	-0.059	0.005	41.093	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.013	-0.006	39.133	0.009	0.009	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.014	-0.021	37.849	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.024	0.042	39.806	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.851	-0.923	34.850	-0.247	-0.247	0.000	0.000	0.000	0.000
233	A	232	HIS	0	0.051	0.029	37.970	0.010	0.010	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.019	0.005	37.398	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.012	-0.012	37.965	0.011	0.011	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.014	0.011	37.511	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.837	-0.956	38.802	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.043	-0.013	39.600	0.007	0.007	0.000	0.000	0.000	0.000
239	A	238	SER	0	0.030	0.020	42.484	0.007	0.007	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.020	-0.001	45.232	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	TYR	0	-0.049	-0.036	47.812	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	TYR	0	-0.025	-0.020	51.287	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.065	-0.024	53.938	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	ASP	-1	-0.855	-0.940	56.216	-0.074	-0.074	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.849	-0.926	58.802	-0.083	-0.083	0.000	0.000	0.000	0.000
246	A	245	ASN	0	0.035	0.009	60.304	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.864	0.952	58.154	0.084	0.084	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.037	0.018	56.781	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.819	0.899	58.313	0.076	0.076	0.000	0.000	0.000	0.000
250	A	249	ALA	0	0.002	0.001	61.026	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.031	-0.013	55.896	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	251	HIS	0	-0.001	0.010	57.249	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.916	-0.953	58.361	-0.081	-0.081	0.000	0.000	0.000	0.000
254	A	253	LYS	1	0.881	0.949	60.087	0.085	0.085	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.010	0.009	55.919	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	PHE	0	-0.080	-0.023	57.709	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.084	-0.047	59.863	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.017	-0.023	58.471	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.910	-0.923	59.451	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.862	0.921	55.144	0.110	0.110	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.062	0.025	54.425	0.003	0.003	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.060	-0.040	55.293	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	GLN	0	0.040	0.013	48.090	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.906	-0.962	52.455	-0.101	-0.101	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.839	-0.887	54.562	-0.096	-0.096	0.000	0.000	0.000	0.000
266	A	265	ILE	0	0.012	0.016	49.543	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.049	-0.030	49.135	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.816	-0.921	50.924	-0.096	-0.096	0.000	0.000	0.000	0.000
269	A	268	TYR	0	-0.013	-0.009	51.438	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.968	0.974	45.043	0.151	0.151	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.029	-0.007	48.727	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	271	PHE	0	-0.014	-0.020	49.871	0.001	0.001	0.000	0.000	0.000	0.000
273	A	272	MET	0	0.034	0.025	49.384	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	MET	0	-0.022	0.004	43.478	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	274	VAL	0	0.017	0.004	47.453	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	GLN	0	0.027	-0.002	49.782	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	PHE	0	0.033	0.003	45.715	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	GLY	0	0.002	0.010	46.258	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.953	0.966	47.262	0.092	0.092	0.000	0.000	0.000	0.000
280	A	279	MET	0	-0.016	0.009	48.966	0.001	0.001	0.000	0.000	0.000	0.000
281	A	280	ASN	0	0.030	0.003	43.599	0.002	0.002	0.000	0.000	0.000	0.000
282	A	281	GLN	0	-0.024	-0.018	46.467	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	GLU	-1	-0.987	-0.985	48.333	-0.084	-0.084	0.000	0.000	0.000	0.000
284	A	283	THR	0	-0.057	-0.026	46.041	0.002	0.002	0.000	0.000	0.000	0.000
285	A	284	ASN	0	-0.064	-0.017	44.620	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	TRP	0	0.027	0.014	42.222	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.035	-0.010	36.147	0.004	0.004	0.000	0.000	0.000	0.000
288	A	287	THR	0	-0.001	-0.006	39.505	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	288	GLN	0	0.019	0.025	33.271	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	289	LEU	0	0.035	0.012	36.266	0.003	0.003	0.000	0.000	0.000	0.000
291	A	290	HIS	1	0.809	0.890	30.641	0.266	0.266	0.000	0.000	0.000	0.000
292	A	291	ILE	0	0.016	-0.002	34.412	0.004	0.004	0.000	0.000	0.000	0.000
293	A	292	GLY	0	0.002	-0.020	33.709	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.011	-0.012	33.580	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.020	-0.013	34.730	0.016	0.016	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.904	0.939	34.747	0.245	0.245	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.854	-0.939	36.598	-0.229	-0.229	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.025	-0.003	35.722	0.009	0.009	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.921	0.964	32.894	0.312	0.312	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.802	-0.910	37.383	-0.205	-0.205	0.000	0.000	0.000	0.000
301	A	300	SER	0	-0.062	-0.041	37.724	0.001	0.001	0.000	0.000	0.000	0.000
302	A	301	LEU	0	-0.030	-0.019	32.895	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	PHE	0	0.032	0.037	37.596	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	LYS	1	0.935	0.952	40.147	0.180	0.180	0.000	0.000	0.000	0.000
305	A	304	THR	0	-0.075	-0.021	38.965	0.009	0.009	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.044	-0.028	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.001	0.024	38.780	0.003	0.003	0.000	0.000	0.000	0.000
308	A	307	PRO	0	0.004	-0.006	37.584	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.929	-0.931	33.399	-0.292	-0.292	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.007	-0.021	33.012	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	310	GLY	0	0.045	0.027	30.384	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.086	-0.042	31.108	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	312	ASP	-1	-0.804	-0.891	32.146	-0.278	-0.278	0.000	0.000	0.000	0.000
314	A	313	ILE	0	-0.027	-0.011	30.995	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	314	SER	0	0.027	0.016	29.958	0.011	0.011	0.000	0.000	0.000	0.000
316	A	315	THR	0	-0.007	-0.013	32.192	0.004	0.004	0.000	0.000	0.000	0.000
317	A	316	ASN	0	0.078	0.038	33.409	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	317	PHE	0	-0.095	-0.042	34.845	0.013	0.013	0.000	0.000	0.000	0.000
319	A	318	LEU	0	0.030	0.013	36.039	0.001	0.001	0.000	0.000	0.000	0.000
320	A	319	ARG	1	0.940	0.978	39.259	0.120	0.120	0.000	0.000	0.000	0.000
321	A	320	ILE	0	0.025	0.021	35.507	0.004	0.004	0.000	0.000	0.000	0.000
322	A	321	ALA	0	0.024	0.007	39.869	0.004	0.004	0.000	0.000	0.000	0.000
323	A	322	GLU	-1	-0.929	-0.986	41.413	-0.092	-0.092	0.000	0.000	0.000	0.000
324	A	323	GLY	0	-0.022	0.005	43.584	0.005	0.005	0.000	0.000	0.000	0.000
325	A	324	LEU	0	0.046	0.008	38.745	0.000	0.000	0.000	0.000	0.000	0.000
326	A	325	ARG	1	0.916	0.974	43.346	0.089	0.089	0.000	0.000	0.000	0.000
327	A	326	TYR	0	0.009	0.014	45.708	0.006	0.006	0.000	0.000	0.000	0.000
328	A	327	PHE	0	0.070	0.021	42.501	0.003	0.003	0.000	0.000	0.000	0.000
329	A	328	LEU	0	-0.003	-0.015	40.647	0.002	0.002	0.000	0.000	0.000	0.000
330	A	329	ASN	0	-0.054	-0.028	44.767	0.006	0.006	0.000	0.000	0.000	0.000
331	A	330	GLU	-1	-0.957	-0.973	47.874	-0.087	-0.087	0.000	0.000	0.000	0.000
332	A	331	PHE	0	-0.052	-0.016	45.735	0.002	0.002	0.000	0.000	0.000	0.000
333	A	332	ASP	-1	-0.893	-0.938	45.342	-0.086	-0.086	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.018	-0.006	44.830	0.005	0.005	0.000	0.000	0.000	0.000
335	A	334	LYS	1	0.850	0.921	46.060	0.079	0.079	0.000	0.000	0.000	0.000
336	A	335	LEU	0	0.017	0.018	43.192	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	336	LYS	1	0.900	0.962	38.371	0.129	0.129	0.000	0.000	0.000	0.000
338	A	337	ILE	0	0.011	0.012	38.081	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	338	VAL	0	0.028	0.021	32.405	0.001	0.001	0.000	0.000	0.000	0.000
340	A	339	LEU	0	-0.041	-0.018	33.946	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	340	TYR	0	-0.015	-0.036	29.111	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	341	VAL	0	-0.005	0.001	29.347	0.013	0.013	0.000	0.000	0.000	0.000
343	A	342	LEU	0	-0.026	-0.001	28.357	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.846	-0.925	28.434	-0.305	-0.305	0.000	0.000	0.000	0.000
345	A	344	PRO	0	0.027	0.008	24.911	0.023	0.023	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.027	-0.011	27.361	0.023	0.023	0.000	0.000	0.000	0.000
347	A	346	HIS	0	-0.037	-0.018	29.841	0.028	0.028	0.000	0.000	0.000	0.000
348	A	347	LEU	0	-0.019	-0.006	25.746	0.012	0.012	0.000	0.000	0.000	0.000
349	A	348	PRO	0	0.042	0.024	29.600	0.013	0.013	0.000	0.000	0.000	0.000
350	A	349	THR	0	0.010	0.017	32.214	0.015	0.015	0.000	0.000	0.000	0.000
351	A	350	ILE	0	0.050	0.021	30.260	0.009	0.009	0.000	0.000	0.000	0.000
352	A	351	SER	0	-0.018	-0.013	30.401	0.003	0.003	0.000	0.000	0.000	0.000
353	A	352	THR	0	-0.083	-0.045	32.718	0.012	0.012	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.011	-0.009	35.874	0.008	0.008	0.000	0.000	0.000	0.000
355	A	354	ALA	0	-0.002	-0.011	34.066	0.006	0.006	0.000	0.000	0.000	0.000
356	A	355	ARG	1	0.821	0.913	33.617	0.084	0.084	0.000	0.000	0.000	0.000
357	A	356	ALA	0	-0.072	-0.042	36.660	0.009	0.009	0.000	0.000	0.000	0.000
358	A	357	PHE	0	-0.018	0.008	39.425	0.006	0.006	0.000	0.000	0.000	0.000
359	A	358	PRO	0	0.026	0.008	39.117	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	359	ASN	0	-0.039	-0.017	39.122	0.000	0.000	0.000	0.000	0.000	0.000
361	A	360	VAL	0	-0.025	-0.011	36.161	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	361	TYR	0	0.016	0.008	32.955	0.002	0.002	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.014	0.003	28.613	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.053	0.024	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	364	ALA	0	-0.013	0.012	23.860	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	365	PRO	0	-0.016	-0.017	21.215	0.015	0.015	0.000	0.000	0.000	0.000
367	A	366	TRP	0	0.019	0.002	24.121	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	367	TRP	0	0.034	0.028	25.601	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	368	PHE	0	-0.037	-0.017	23.729	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	369	ASN	0	-0.055	-0.038	22.286	-0.047	-0.047	0.000	0.000	0.000	0.000
371	A	370	ASP	-1	-0.880	-0.938	20.483	-0.677	-0.677	0.000	0.000	0.000	0.000
372	A	371	SER	0	0.078	0.042	16.949	-0.080	-0.080	0.000	0.000	0.000	0.000
373	A	372	PRO	0	0.053	0.003	12.328	0.132	0.132	0.000	0.000	0.000	0.000
374	A	373	PHE	0	-0.020	0.002	14.461	0.111	0.111	0.000	0.000	0.000	0.000
375	A	374	GLY	0	0.014	0.002	16.166	0.098	0.098	0.000	0.000	0.000	0.000
376	A	375	MET	0	-0.001	-0.014	15.833	0.096	0.096	0.000	0.000	0.000	0.000
377	A	376	GLU	-1	-0.827	-0.913	13.759	-0.357	-0.357	0.000	0.000	0.000	0.000
378	A	377	MET	0	-0.070	-0.034	17.409	0.097	0.097	0.000	0.000	0.000	0.000
379	A	378	HIS	0	-0.021	-0.043	20.522	0.049	0.049	0.000	0.000	0.000	0.000
380	A	379	LEU	0	0.019	0.017	18.707	0.044	0.044	0.000	0.000	0.000	0.000
381	A	380	LYS	1	0.965	0.986	17.206	0.255	0.255	0.000	0.000	0.000	0.000
382	A	381	TYR	0	0.002	0.003	21.916	0.033	0.033	0.000	0.000	0.000	0.000
383	A	382	LEU	0	0.056	0.026	24.966	0.025	0.025	0.000	0.000	0.000	0.000
384	A	383	ALA	0	-0.047	-0.025	24.224	0.019	0.019	0.000	0.000	0.000	0.000
385	A	384	SER	0	-0.123	-0.052	26.227	0.023	0.023	0.000	0.000	0.000	0.000
386	A	385	VAL	0	-0.024	-0.016	28.046	0.013	0.013	0.000	0.000	0.000	0.000
387	A	386	ASP	-1	-0.796	-0.866	30.176	-0.109	-0.109	0.000	0.000	0.000	0.000
388	A	387	LEU	0	-0.060	-0.050	29.816	0.011	0.011	0.000	0.000	0.000	0.000
389	A	388	LEU	0	0.023	0.010	22.142	-0.010	-0.010	0.000	0.000	0.000	0.000
390	A	389	TYR	0	-0.026	-0.039	26.794	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	390	ASN	0	-0.004	0.008	28.610	0.003	0.003	0.000	0.000	0.000	0.000
392	A	391	LEU	0	-0.056	-0.013	24.331	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	392	ALA	0	0.011	0.006	28.391	0.001	0.001	0.000	0.000	0.000	0.000
394	A	393	GLY	0	0.062	0.007	26.517	0.009	0.009	0.000	0.000	0.000	0.000
395	A	394	MET	0	-0.113	-0.037	21.427	-0.021	-0.021	0.000	0.000	0.000	0.000
396	A	395	VAL	0	0.039	0.015	24.469	0.021	0.021	0.000	0.000	0.000	0.000
397	A	396	THR	0	-0.085	-0.109	23.302	-0.036	-0.036	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.772	-0.901	24.797	-0.415	-0.415	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.055	-0.035	24.346	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	399	ARG	1	0.951	0.982	26.826	0.405	0.405	0.000	0.000	0.000	0.000
401	A	400	LYS	1	0.819	0.922	21.909	0.692	0.692	0.000	0.000	0.000	0.000
402	A	401	LEU	0	0.053	0.048	25.566	-0.032	-0.032	0.000	0.000	0.000	0.000
403	A	402	LEU	0	0.029	0.012	22.250	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	403	SER	0	0.051	0.025	21.012	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	404	PHE	0	0.039	0.028	20.948	-0.050	-0.050	0.000	0.000	0.000	0.000
406	A	405	GLY	0	0.009	-0.002	20.800	0.007	0.007	0.000	0.000	0.000	0.000
407	A	406	SER	0	-0.059	-0.079	16.887	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	407	ARG	1	0.885	0.932	16.812	0.591	0.591	0.000	0.000	0.000	0.000
409	A	408	THR	0	0.047	0.010	18.506	0.004	0.004	0.000	0.000	0.000	0.000
410	A	409	GLU	-1	-0.891	-0.946	13.172	-1.068	-1.068	0.000	0.000	0.000	0.000
411	A	410	MET	0	-0.007	0.005	13.364	0.044	0.044	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.056	0.018	14.689	0.026	0.026	0.000	0.000	0.000	0.000
413	A	412	ARG	1	0.858	0.926	17.041	0.403	0.403	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.844	0.999	9.981	1.209	1.209	0.000	0.000	0.000	0.000
415	A	414	VAL	0	0.029	0.024	13.048	0.075	0.075	0.000	0.000	0.000	0.000
416	A	415	LEU	0	-0.004	0.009	14.354	0.099	0.099	0.000	0.000	0.000	0.000
417	A	416	SER	0	-0.066	-0.121	15.151	0.050	0.050	0.000	0.000	0.000	0.000
418	A	417	ASN	0	0.024	0.018	11.210	0.220	0.220	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.000	-0.001	13.748	0.116	0.116	0.000	0.000	0.000	0.000
420	A	419	VAL	0	0.014	-0.023	16.783	0.066	0.066	0.000	0.000	0.000	0.000
421	A	420	GLY	0	0.010	0.004	15.744	0.048	0.048	0.000	0.000	0.000	0.000
422	A	421	GLU	-1	-0.902	-0.956	14.618	0.136	0.136	0.000	0.000	0.000	0.000
423	A	422	MET	0	-0.054	-0.003	16.798	0.036	0.036	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.052	-0.010	19.328	0.021	0.021	0.000	0.000	0.000	0.000
425	A	424	GLU	-1	-0.871	-0.955	15.624	0.538	0.538	0.000	0.000	0.000	0.000
426	A	425	LYS	1	0.836	0.942	18.771	-0.078	-0.078	0.000	0.000	0.000	0.000
427	A	426	GLY	0	-0.027	-0.012	21.390	-0.015	-0.015	0.000	0.000	0.000	0.000
428	A	427	GLN	0	-0.042	-0.032	22.950	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	428	ILE	0	-0.006	-0.006	23.050	-0.022	-0.022	0.000	0.000	0.000	0.000
430	A	429	PRO	0	0.026	0.023	24.110	0.024	0.024	0.000	0.000	0.000	0.000
431	A	430	ILE	0	0.021	-0.014	21.725	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	431	LYS	1	0.828	0.917	23.990	-0.032	-0.032	0.000	0.000	0.000	0.000
433	A	432	GLU	-1	-0.769	-0.909	26.832	0.020	0.020	0.000	0.000	0.000	0.000
434	A	433	ALA	0	0.001	0.018	21.656	-0.021	-0.021	0.000	0.000	0.000	0.000
435	A	434	ARG	1	0.883	0.942	21.110	-0.103	-0.103	0.000	0.000	0.000	0.000
436	A	435	GLU	-1	-0.805	-0.887	23.710	-0.030	-0.030	0.000	0.000	0.000	0.000
437	A	436	LEU	0	-0.049	-0.006	23.693	-0.017	-0.017	0.000	0.000	0.000	0.000
438	A	437	VAL	0	0.004	-0.019	19.534	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	438	LYS	1	0.941	0.975	22.752	0.064	0.064	0.000	0.000	0.000	0.000
440	A	439	HIS	0	-0.057	-0.006	24.873	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	440	VAL	0	0.015	0.000	23.831	-0.012	-0.012	0.000	0.000	0.000	0.000
442	A	441	SER	0	-0.051	-0.037	21.933	-0.039	-0.039	0.000	0.000	0.000	0.000
443	A	442	TYR	0	-0.075	-0.055	24.014	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	443	ASP	-1	-0.868	-0.934	27.305	-0.125	-0.125	0.000	0.000	0.000	0.000
445	A	444	GLY	0	0.019	0.018	29.348	0.008	0.008	0.000	0.000	0.000	0.000
446	A	445	PRO	0	0.038	0.012	27.273	0.006	0.006	0.000	0.000	0.000	0.000
447	A	446	LYS	1	0.808	0.886	30.583	0.159	0.159	0.000	0.000	0.000	0.000
448	A	447	ALA	0	-0.001	-0.002	32.670	0.006	0.006	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.043	0.004	33.020	0.008	0.008	0.000	0.000	0.000	0.000
450	A	449	PHE	0	0.016	0.000	31.697	0.006	0.006	0.000	0.000	0.000	0.000
451	A	450	PHE	0	-0.019	0.005	32.522	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)