FMO DATABASE

FMODB ID: 6N47Z

Calculation Name: 5AZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AZS

Chain ID: A

ChEMBL ID:

UniProt ID: Q51397

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	430
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5978376.623574
FMO2-HF: Nuclear repulsion	5815454.437395
FMO2-HF: Total energy	-162922.186179
FMO2-MP2: Total energy	-163405.991282

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:1:CYS)

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

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.
-22.098	-19.63	13.322	-7.278	-8.512	-0.04

Interaction energy analysis for fragmet #1(A:1:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.011

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	3	MET	0	0.009	0.029	3.886	0.108	2.519	0.167	-0.942	-1.636	0.000
4	A	4	ALA	0	0.003	-0.004	5.901	-0.468	-0.419	-0.001	-0.003	-0.045	0.000
5	A	5	PRO	0	-0.035	-0.005	8.331	0.289	0.289	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.018	0.020	10.551	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.056	-0.067	12.261	-0.099	-0.099	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.926	-0.953	15.562	0.340	0.340	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.737	0.837	18.737	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.003	-0.002	22.033	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.034	0.014	24.412	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.022	0.008	27.409	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.011	0.015	30.117	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.048	-0.037	32.649	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.006	0.008	35.666	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.882	-0.947	36.433	0.119	0.119	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.051	-0.042	38.123	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.013	0.007	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.011	-0.002	43.701	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.027	0.003	39.638	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	34	ASP	-1	-0.786	-0.896	40.391	0.110	0.110	0.000	0.000	0.000	0.000
22	A	35	TRP	0	0.066	0.026	41.677	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.785	0.884	44.433	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.024	-0.010	45.903	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	38	PHE	0	0.014	0.006	46.167	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.019	0.000	47.755	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.025	0.006	50.159	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.814	-0.896	53.071	0.056	0.056	0.000	0.000	0.000	0.000
29	A	42	ALA	0	0.009	-0.014	53.634	0.002	0.002	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.863	-0.935	54.639	0.050	0.050	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.007	-0.010	51.459	0.001	0.001	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.809	0.910	49.109	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	46	ARG	1	0.935	0.975	49.790	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.058	-0.030	51.192	0.000	0.000	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.024	0.006	46.030	0.000	0.000	0.000	0.000	0.000	0.000
36	A	49	ASP	-1	-0.802	-0.888	46.321	0.086	0.086	0.000	0.000	0.000	0.000
37	A	50	MET	0	-0.037	-0.001	46.535	0.001	0.001	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.029	0.013	46.977	0.000	0.000	0.000	0.000	0.000	0.000
39	A	52	LEU	0	-0.059	-0.039	41.221	0.002	0.002	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.881	-0.909	42.134	0.092	0.092	0.000	0.000	0.000	0.000
41	A	54	ASN	0	-0.021	-0.022	44.000	0.001	0.001	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.031	0.031	43.926	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.866	0.916	43.047	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	57	SER	0	0.059	0.033	40.647	0.001	0.001	0.000	0.000	0.000	0.000
45	A	58	LEU	0	-0.021	-0.003	38.079	0.004	0.004	0.000	0.000	0.000	0.000
46	A	59	ARG	1	0.876	0.914	38.145	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	60	GLN	0	-0.020	-0.014	37.712	0.001	0.001	0.000	0.000	0.000	0.000
48	A	61	THR	0	0.046	0.031	33.688	0.003	0.003	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.025	-0.007	33.353	0.010	0.010	0.000	0.000	0.000	0.000
50	A	63	LEU	0	0.002	-0.007	33.039	0.006	0.006	0.000	0.000	0.000	0.000
51	A	64	ASP	-1	-0.878	-0.934	31.081	0.099	0.099	0.000	0.000	0.000	0.000
52	A	65	ILE	0	-0.046	-0.017	28.620	0.010	0.010	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.829	-0.894	27.958	0.155	0.155	0.000	0.000	0.000	0.000
54	A	67	ALA	0	-0.017	0.001	28.253	0.005	0.005	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.017	0.007	25.066	0.003	0.003	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.762	0.845	23.780	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.055	-0.024	23.588	0.013	0.013	0.000	0.000	0.000	0.000
58	A	71	GLN	0	0.021	0.006	22.557	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	72	TYR	0	0.006	0.010	16.235	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.884	0.935	19.015	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	74	ILE	0	0.004	0.007	20.140	0.003	0.003	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.021	-0.021	14.633	0.040	0.040	0.000	0.000	0.000	0.000
63	A	76	ARG	1	0.932	0.961	15.029	-0.363	-0.363	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.025	-0.008	15.555	0.030	0.030	0.000	0.000	0.000	0.000
65	A	78	ASP	-1	-0.826	-0.899	13.904	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.808	0.904	8.622	-1.118	-1.118	0.000	0.000	0.000	0.000
67	A	80	VAL	0	-0.043	-0.004	11.982	0.059	0.059	0.000	0.000	0.000	0.000
68	A	81	PRO	0	-0.003	0.014	14.141	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	82	GLY	0	0.037	0.018	16.599	0.030	0.030	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.034	-0.032	20.266	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.005	-0.004	23.414	0.022	0.022	0.000	0.000	0.000	0.000
72	A	85	ALA	0	0.017	0.006	26.471	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.020	-0.010	29.830	0.002	0.002	0.000	0.000	0.000	0.000
74	A	87	ALA	0	0.013	0.000	31.708	0.000	0.000	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.017	-0.006	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	89	GLY	0	0.009	0.011	35.534	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.009	0.000	37.495	0.001	0.001	0.000	0.000	0.000	0.000
78	A	91	ARG	1	0.958	0.988	39.564	0.049	0.049	0.000	0.000	0.000	0.000
79	A	92	GLN	0	-0.032	-0.018	39.136	0.000	0.000	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.926	0.961	44.318	0.054	0.054	0.000	0.000	0.000	0.000
81	A	94	GLN	0	-0.002	0.012	43.456	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	PRO	0	0.005	-0.007	46.461	0.004	0.004	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.014	-0.022	48.553	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.928	-0.965	48.339	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	98	LEU	0	-0.006	0.009	43.816	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.011	-0.043	44.637	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.030	0.020	45.397	0.002	0.002	0.000	0.000	0.000	0.000
88	A	101	GLY	0	0.026	0.025	47.218	0.003	0.003	0.000	0.000	0.000	0.000
89	A	102	ASN	0	-0.065	-0.036	49.740	0.004	0.004	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.882	0.927	51.521	0.062	0.062	0.000	0.000	0.000	0.000
91	A	104	SER	0	0.016	0.010	50.867	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.864	-0.882	47.366	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.045	-0.050	47.668	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.082	0.066	42.926	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	SER	0	-0.001	-0.017	43.297	0.002	0.002	0.000	0.000	0.000	0.000
96	A	109	SER	0	-0.032	-0.014	38.385	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	110	TYR	0	-0.065	-0.040	38.734	0.001	0.001	0.000	0.000	0.000	0.000
98	A	111	GLN	0	-0.035	-0.027	32.446	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.029	0.017	34.536	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.017	0.010	31.564	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.025	0.001	26.932	0.006	0.006	0.000	0.000	0.000	0.000
102	A	115	ALA	0	0.011	-0.002	25.524	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.027	0.008	17.729	0.018	0.018	0.000	0.000	0.000	0.000
104	A	117	PRO	0	-0.007	-0.013	20.333	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.798	-0.880	16.145	-0.417	-0.417	0.000	0.000	0.000	0.000
106	A	119	TYR	0	-0.023	-0.010	11.163	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.770	-0.851	9.899	-0.682	-0.682	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.008	-0.001	8.686	0.109	0.109	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.754	-0.889	6.246	-0.447	-0.447	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.028	-0.027	3.434	0.119	0.921	0.010	-0.363	-0.449	-0.002
111	A	124	PHE	0	0.030	-0.002	1.901	-12.228	-13.856	10.446	-4.657	-4.161	-0.054
112	A	125	GLY	0	0.037	0.010	3.387	1.717	1.875	-0.004	0.195	-0.350	0.000
113	A	126	ARG	1	0.829	0.888	5.311	0.874	1.027	-0.001	-0.014	-0.137	0.000
114	A	127	VAL	0	0.002	0.007	8.221	0.172	0.172	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.790	0.899	2.565	-10.426	-9.903	2.705	-1.494	-1.734	0.016
116	A	129	SER	0	0.026	0.008	8.802	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	130	LEU	0	0.025	0.019	10.404	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	131	THR	0	0.013	0.003	12.460	0.017	0.017	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.881	-0.946	10.015	1.054	1.054	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.004	-0.010	13.599	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	134	ALA	0	-0.030	-0.010	15.945	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	135	LEU	0	0.000	-0.003	16.277	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.001	0.012	16.362	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	137	GLN	0	0.007	-0.003	19.156	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.041	-0.019	21.595	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	139	LEU	0	0.043	0.024	19.810	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.015	-0.009	23.247	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	141	SER	0	-0.054	-0.022	25.064	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	142	GLU	-1	-0.748	-0.869	26.543	0.204	0.204	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.811	-0.867	26.571	0.201	0.201	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.002	-0.003	29.227	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	145	ALA	0	0.034	0.013	31.367	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.800	0.866	29.165	-0.196	-0.196	0.000	0.000	0.000	0.000
134	A	147	ALA	0	0.028	0.017	33.580	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.022	0.013	35.396	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.886	0.938	37.107	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.002	0.001	36.276	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.001	0.006	39.551	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.016	0.024	41.437	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.010	-0.008	42.732	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.004	0.017	44.221	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.779	-0.874	44.057	0.071	0.071	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.015	-0.013	47.500	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	157	SER	0	-0.023	-0.030	48.325	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	158	GLN	0	-0.016	-0.014	47.610	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.003	0.016	51.549	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	TYR	0	-0.015	-0.020	53.395	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	161	LEU	0	0.009	0.006	52.939	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	SER	0	-0.011	-0.017	55.180	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	163	TYR	0	-0.087	-0.063	57.533	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.784	-0.880	59.194	0.044	0.044	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.007	0.005	60.138	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.035	-0.018	61.697	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.001	-0.005	62.961	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	168	ARG	1	0.826	0.919	62.615	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.840	0.905	62.618	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.003	0.004	67.637	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	171	ALA	0	-0.019	-0.006	69.412	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.015	0.017	70.757	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	173	THR	0	0.003	-0.009	71.042	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.910	0.951	72.573	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	175	GLN	0	-0.003	0.002	74.413	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.028	-0.013	75.705	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	177	LEU	0	-0.018	-0.006	77.740	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	VAL	0	0.035	0.021	79.521	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.044	-0.026	80.854	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	ARG	1	0.833	0.918	77.431	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	181	GLU	-1	-0.800	-0.895	82.916	0.021	0.021	0.000	0.000	0.000	0.000
169	A	182	TYR	0	-0.015	-0.001	85.502	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	SER	0	0.004	-0.011	86.731	0.000	0.000	0.000	0.000	0.000	0.000
171	A	184	PHE	0	0.015	0.007	87.283	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	ALA	0	0.027	0.017	89.092	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	186	LEU	0	-0.032	-0.014	90.928	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	187	ILE	0	-0.038	-0.012	91.230	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.884	-0.933	92.991	0.016	0.016	0.000	0.000	0.000	0.000
176	A	189	GLN	0	0.030	0.007	94.782	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.858	0.926	94.340	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	191	ARG	1	0.936	0.974	96.847	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	192	ALA	0	-0.034	-0.019	98.914	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	ALA	0	-0.021	-0.003	100.889	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	GLY	0	-0.041	-0.018	102.226	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.040	-0.014	101.293	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	ALA	0	0.008	-0.004	96.347	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	THR	0	-0.037	-0.032	95.406	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	198	ALA	0	-0.007	-0.016	95.539	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	LEU	0	0.001	0.006	90.230	0.000	0.000	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.737	-0.850	90.971	0.017	0.017	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.034	-0.029	90.315	0.000	0.000	0.000	0.000	0.000	0.000
189	A	202	GLN	0	0.028	0.007	89.132	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.883	-0.937	86.556	0.019	0.019	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.017	0.001	85.450	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	LEU	0	0.006	0.017	85.318	0.001	0.001	0.000	0.000	0.000	0.000
193	A	206	GLY	0	0.009	0.002	83.148	0.000	0.000	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.018	-0.016	80.138	0.001	0.001	0.000	0.000	0.000	0.000
195	A	208	VAL	0	-0.011	0.005	80.456	0.001	0.001	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.791	-0.890	80.171	0.021	0.021	0.000	0.000	0.000	0.000
197	A	210	GLN	0	-0.036	-0.020	77.140	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	ALA	0	-0.006	0.008	75.721	0.001	0.001	0.000	0.000	0.000	0.000
199	A	212	ARG	1	0.791	0.869	75.447	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	213	ALA	0	-0.005	-0.009	74.300	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.827	-0.873	68.998	0.031	0.031	0.000	0.000	0.000	0.000
202	A	215	GLN	0	0.021	0.011	70.580	0.002	0.002	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.846	-0.924	70.716	0.027	0.027	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.769	0.870	66.560	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	218	ASN	0	0.006	-0.018	66.420	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	LEU	0	0.009	0.004	66.084	0.002	0.002	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.918	0.977	64.038	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	221	GLN	0	0.047	0.022	62.138	0.001	0.001	0.000	0.000	0.000	0.000
209	A	222	LYS	1	0.938	0.961	61.304	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	223	GLN	0	0.005	0.013	62.129	0.002	0.002	0.000	0.000	0.000	0.000
211	A	224	GLN	0	-0.019	-0.018	58.931	0.001	0.001	0.000	0.000	0.000	0.000
212	A	225	ALA	0	0.048	0.030	56.949	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	PHE	0	-0.014	-0.002	56.593	0.002	0.002	0.000	0.000	0.000	0.000
214	A	227	ASN	0	0.007	-0.011	57.168	0.001	0.001	0.000	0.000	0.000	0.000
215	A	228	ALA	0	0.008	0.011	53.190	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	LEU	0	0.022	0.014	52.462	0.002	0.002	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.003	-0.013	52.769	0.002	0.002	0.000	0.000	0.000	0.000
218	A	231	LEU	0	-0.050	-0.017	49.812	0.001	0.001	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.025	-0.015	47.273	0.002	0.002	0.000	0.000	0.000	0.000
220	A	233	LEU	0	-0.002	-0.019	47.927	0.003	0.003	0.000	0.000	0.000	0.000
221	A	234	GLY	0	-0.004	0.019	48.383	0.002	0.002	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.015	-0.039	49.446	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	ASP	-1	-0.920	-0.951	51.928	0.046	0.046	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.840	-0.905	54.460	0.050	0.050	0.000	0.000	0.000	0.000
225	A	238	ALA	0	0.058	0.024	53.786	0.000	0.000	0.000	0.000	0.000	0.000
226	A	239	ALA	0	-0.027	-0.018	55.807	0.000	0.000	0.000	0.000	0.000	0.000
227	A	240	GLN	0	-0.073	-0.052	59.125	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	241	ALA	0	0.007	0.018	55.700	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	ILE	0	0.019	0.014	55.881	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	PRO	0	0.013	0.034	58.520	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ARG	1	0.918	0.946	61.494	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.006	-0.003	64.522	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	246	PRO	0	0.010	0.029	61.127	0.000	0.000	0.000	0.000	0.000	0.000
234	A	247	GLY	0	0.069	0.023	61.576	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	GLN	0	-0.088	-0.049	61.269	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	ARG	1	0.953	0.980	60.189	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	250	PRO	0	0.034	0.002	58.133	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	LYS	1	0.814	0.904	54.121	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.037	-0.008	49.649	0.002	0.002	0.000	0.000	0.000	0.000
240	A	253	LEU	0	-0.035	-0.006	48.646	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	254	GLN	0	0.017	0.002	51.593	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	ASP	-1	-0.781	-0.841	51.309	0.066	0.066	0.000	0.000	0.000	0.000
243	A	256	ILE	0	-0.031	-0.014	44.736	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	ALA	0	-0.007	0.006	44.877	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	258	PRO	0	-0.005	-0.010	42.849	0.004	0.004	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.021	0.023	39.875	0.005	0.005	0.000	0.000	0.000	0.000
247	A	260	THR	0	-0.021	-0.029	36.793	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	261	PRO	0	-0.014	-0.010	36.406	0.006	0.006	0.000	0.000	0.000	0.000
249	A	262	SER	0	0.012	-0.014	32.391	0.003	0.003	0.000	0.000	0.000	0.000
250	A	263	GLU	-1	-0.842	-0.894	32.062	0.146	0.146	0.000	0.000	0.000	0.000
251	A	264	LEU	0	-0.023	-0.005	33.272	0.007	0.007	0.000	0.000	0.000	0.000
252	A	265	ILE	0	-0.024	-0.017	28.656	0.003	0.003	0.000	0.000	0.000	0.000
253	A	266	GLU	-1	-0.850	-0.910	26.569	0.266	0.266	0.000	0.000	0.000	0.000
254	A	267	ARG	1	0.800	0.891	29.783	-0.134	-0.134	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.743	0.844	32.808	-0.116	-0.116	0.000	0.000	0.000	0.000
256	A	269	PRO	0	0.007	-0.007	30.564	0.007	0.007	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.840	-0.901	29.870	0.136	0.136	0.000	0.000	0.000	0.000
258	A	271	ILE	0	0.015	0.016	28.341	0.003	0.003	0.000	0.000	0.000	0.000
259	A	272	LEU	0	0.034	0.033	26.144	0.017	0.017	0.000	0.000	0.000	0.000
260	A	273	ALA	0	-0.010	-0.005	25.118	0.022	0.022	0.000	0.000	0.000	0.000
261	A	274	ALA	0	-0.003	0.002	25.320	0.007	0.007	0.000	0.000	0.000	0.000
262	A	275	GLU	-1	-0.710	-0.802	21.567	0.331	0.331	0.000	0.000	0.000	0.000
263	A	276	HIS	0	-0.033	-0.017	20.432	0.057	0.057	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.872	0.918	20.369	-0.147	-0.147	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.031	0.025	20.164	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	279	ARG	1	0.829	0.906	16.661	-0.393	-0.393	0.000	0.000	0.000	0.000
267	A	280	ALA	0	-0.030	-0.025	15.913	0.045	0.045	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.831	0.925	16.481	-0.190	-0.190	0.000	0.000	0.000	0.000
269	A	282	ASN	0	-0.014	-0.023	12.691	-0.082	-0.082	0.000	0.000	0.000	0.000
270	A	283	ALA	0	-0.007	0.001	12.124	0.043	0.043	0.000	0.000	0.000	0.000
271	A	284	ASP	-1	-0.799	-0.882	12.486	0.072	0.072	0.000	0.000	0.000	0.000
272	A	285	ILE	0	0.000	-0.002	11.998	-0.085	-0.085	0.000	0.000	0.000	0.000
273	A	286	GLY	0	0.015	0.010	9.360	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	287	ALA	0	-0.002	0.009	8.915	-0.234	-0.234	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.013	-0.015	11.021	-0.149	-0.149	0.000	0.000	0.000	0.000
276	A	289	ARG	1	0.917	0.952	8.963	-0.371	-0.371	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.014	-0.008	6.901	-0.207	-0.207	0.000	0.000	0.000	0.000
278	A	291	ALA	0	-0.020	-0.001	8.078	-0.214	-0.214	0.000	0.000	0.000	0.000
279	A	292	PHE	0	-0.029	-0.019	10.888	0.056	0.056	0.000	0.000	0.000	0.000
280	A	293	PHE	0	-0.049	-0.012	6.231	-0.105	-0.105	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.028	-0.007	8.286	0.151	0.151	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.853	0.909	9.363	0.265	0.265	0.000	0.000	0.000	0.000
283	A	296	ILE	0	0.003	-0.007	9.556	0.085	0.085	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.058	-0.046	11.216	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	298	LEU	0	-0.018	0.001	13.763	0.009	0.009	0.000	0.000	0.000	0.000
286	A	299	THR	0	0.045	0.034	16.431	0.045	0.045	0.000	0.000	0.000	0.000
287	A	300	GLY	0	0.004	-0.009	20.075	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	301	SER	0	-0.025	-0.004	23.061	0.019	0.019	0.000	0.000	0.000	0.000
289	A	302	PHE	0	0.053	0.009	26.556	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	303	GLY	0	0.006	0.001	28.672	0.010	0.010	0.000	0.000	0.000	0.000
291	A	304	THR	0	0.012	0.024	32.376	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	305	SER	0	-0.042	-0.022	35.116	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	306	SER	0	0.011	0.004	37.359	0.001	0.001	0.000	0.000	0.000	0.000
294	A	307	ALA	0	0.044	0.018	40.750	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.831	-0.907	43.214	-0.047	-0.047	0.000	0.000	0.000	0.000
296	A	309	MET	0	-0.023	-0.011	44.054	0.000	0.000	0.000	0.000	0.000	0.000
297	A	310	SER	0	-0.041	-0.026	45.123	0.002	0.002	0.000	0.000	0.000	0.000
298	A	311	GLY	0	0.046	0.031	44.909	0.001	0.001	0.000	0.000	0.000	0.000
299	A	312	LEU	0	-0.039	-0.018	40.087	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	313	PHE	0	-0.044	-0.022	40.321	0.000	0.000	0.000	0.000	0.000	0.000
301	A	314	ASP	-1	-0.824	-0.899	42.200	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	315	GLY	0	0.006	-0.004	41.939	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	316	GLY	0	0.011	0.002	40.524	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	317	SER	0	-0.043	-0.018	39.554	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	318	ARG	1	0.903	0.961	31.886	0.055	0.055	0.000	0.000	0.000	0.000
306	A	319	SER	0	-0.018	-0.032	33.207	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	320	TRP	0	-0.030	-0.018	25.397	0.002	0.002	0.000	0.000	0.000	0.000
308	A	321	SER	0	-0.001	0.001	26.941	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	322	PHE	0	-0.004	-0.011	17.750	0.006	0.006	0.000	0.000	0.000	0.000
310	A	323	LEU	0	0.016	0.014	21.046	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	324	PRO	0	0.005	0.016	16.938	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	325	THR	0	0.000	-0.006	16.457	0.038	0.038	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.002	-0.005	12.870	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	327	THR	0	-0.039	-0.024	14.275	0.099	0.099	0.000	0.000	0.000	0.000
315	A	328	LEU	0	0.048	0.011	12.113	-0.149	-0.149	0.000	0.000	0.000	0.000
316	A	329	PRO	0	-0.019	0.001	13.722	0.097	0.097	0.000	0.000	0.000	0.000
317	A	330	ILE	0	-0.001	0.015	16.118	-0.041	-0.041	0.000	0.000	0.000	0.000
318	A	331	PHE	0	0.010	-0.003	18.905	0.032	0.032	0.000	0.000	0.000	0.000
319	A	332	ASP	-1	-0.741	-0.863	19.847	-0.307	-0.307	0.000	0.000	0.000	0.000
320	A	333	GLY	0	-0.008	0.008	22.117	0.013	0.013	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.004	-0.004	22.039	0.020	0.020	0.000	0.000	0.000	0.000
322	A	335	ARG	1	0.880	0.921	20.544	0.259	0.259	0.000	0.000	0.000	0.000
323	A	336	ASN	0	0.017	0.000	15.349	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	337	ARG	1	0.942	0.960	17.168	0.140	0.140	0.000	0.000	0.000	0.000
325	A	338	ALA	0	-0.012	0.016	18.771	0.034	0.034	0.000	0.000	0.000	0.000
326	A	339	ASN	0	0.008	-0.016	17.375	0.044	0.044	0.000	0.000	0.000	0.000
327	A	340	LEU	0	0.000	0.004	13.655	0.034	0.034	0.000	0.000	0.000	0.000
328	A	341	SER	0	0.023	-0.016	16.979	0.032	0.032	0.000	0.000	0.000	0.000
329	A	342	LEU	0	-0.047	-0.005	20.236	0.027	0.027	0.000	0.000	0.000	0.000
330	A	343	ALA	0	0.004	-0.009	16.524	0.026	0.026	0.000	0.000	0.000	0.000
331	A	344	GLU	-1	-0.865	-0.908	17.846	0.028	0.028	0.000	0.000	0.000	0.000
332	A	345	ALA	0	0.035	0.020	19.078	0.021	0.021	0.000	0.000	0.000	0.000
333	A	346	ARG	1	0.857	0.925	19.893	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	347	LYS	1	0.846	0.917	17.727	-0.148	-0.148	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.766	-0.876	20.521	0.143	0.143	0.000	0.000	0.000	0.000
336	A	349	SER	0	-0.082	-0.043	23.321	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	350	ALA	0	-0.003	-0.012	22.412	0.001	0.001	0.000	0.000	0.000	0.000
338	A	351	VAL	0	0.002	0.006	22.064	0.012	0.012	0.000	0.000	0.000	0.000
339	A	352	ALA	0	0.054	0.031	24.695	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	353	ALA	0	-0.018	-0.005	27.435	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	354	TYR	0	-0.007	0.003	25.800	0.000	0.000	0.000	0.000	0.000	0.000
342	A	355	GLU	-1	-0.869	-0.945	27.236	0.136	0.136	0.000	0.000	0.000	0.000
343	A	356	GLY	0	0.007	0.015	29.907	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	357	THR	0	-0.057	-0.040	30.871	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	358	ILE	0	0.024	0.009	28.877	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	359	GLN	0	-0.039	-0.031	33.009	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	360	THR	0	-0.063	-0.032	35.824	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	361	ALA	0	0.015	0.004	35.454	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	362	PHE	0	0.000	-0.007	36.931	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	363	ARG	1	0.857	0.911	38.600	-0.078	-0.078	0.000	0.000	0.000	0.000
351	A	364	GLU	-1	-0.830	-0.903	39.481	0.090	0.090	0.000	0.000	0.000	0.000
352	A	365	VAL	0	0.019	0.002	40.348	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	366	ALA	0	-0.003	0.013	42.905	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.821	-0.896	44.993	0.066	0.066	0.000	0.000	0.000	0.000
355	A	368	ALA	0	0.013	0.012	45.769	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	369	LEU	0	0.000	0.006	44.849	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	370	ALA	0	0.014	0.013	48.505	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	371	ALA	0	0.008	0.014	50.600	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	372	SER	0	0.001	-0.019	50.267	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	373	ASP	-1	-0.861	-0.910	52.644	0.054	0.054	0.000	0.000	0.000	0.000
361	A	374	THR	0	-0.038	-0.026	54.501	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	375	LEU	0	0.035	0.014	54.473	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	376	ARG	1	0.769	0.846	53.475	-0.064	-0.064	0.000	0.000	0.000	0.000
364	A	377	ARG	1	0.785	0.878	56.503	-0.053	-0.053	0.000	0.000	0.000	0.000
365	A	378	GLU	-1	-0.898	-0.949	60.271	0.042	0.042	0.000	0.000	0.000	0.000
366	A	379	GLU	-1	-0.850	-0.917	59.866	0.049	0.049	0.000	0.000	0.000	0.000
367	A	380	LYS	1	0.952	0.974	63.000	-0.042	-0.042	0.000	0.000	0.000	0.000
368	A	381	ALA	0	-0.047	-0.028	65.192	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	382	LEU	0	0.031	0.011	63.487	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	383	ARG	1	0.768	0.848	67.104	-0.037	-0.037	0.000	0.000	0.000	0.000
371	A	384	ALA	0	-0.019	-0.007	68.962	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	LEU	0	0.008	0.018	70.052	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	386	ALA	0	0.053	0.028	70.924	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	387	ASN	0	-0.008	-0.003	72.800	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	388	SER	0	-0.031	-0.019	74.980	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	389	SER	0	0.016	0.007	75.370	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	390	ASN	0	-0.020	-0.002	74.591	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	391	GLU	-1	-0.881	-0.935	78.551	0.025	0.025	0.000	0.000	0.000	0.000
379	A	392	ALA	0	-0.023	-0.013	80.459	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	LEU	0	-0.002	-0.006	80.490	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	394	LYS	1	0.937	0.979	82.813	-0.025	-0.025	0.000	0.000	0.000	0.000
382	A	395	LEU	0	0.004	-0.007	84.501	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	396	ALA	0	0.002	-0.003	85.372	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.825	0.903	86.670	-0.022	-0.022	0.000	0.000	0.000	0.000
385	A	398	ALA	0	-0.003	0.004	88.381	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	ARG	1	0.856	0.923	90.444	-0.020	-0.020	0.000	0.000	0.000	0.000
387	A	400	TYR	0	-0.019	-0.025	90.720	0.000	0.000	0.000	0.000	0.000	0.000
388	A	401	GLU	-1	-0.795	-0.877	91.581	0.019	0.019	0.000	0.000	0.000	0.000
389	A	402	SER	0	-0.084	-0.054	94.171	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	GLY	0	-0.002	0.000	96.066	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	VAL	0	-0.065	-0.022	95.140	0.000	0.000	0.000	0.000	0.000	0.000
392	A	405	ASP	-1	-0.777	-0.855	90.912	0.019	0.019	0.000	0.000	0.000	0.000
393	A	406	ASN	0	0.003	-0.013	90.597	0.000	0.000	0.000	0.000	0.000	0.000
394	A	407	HIS	0	0.004	-0.012	88.395	0.001	0.001	0.000	0.000	0.000	0.000
395	A	408	LEU	0	0.021	0.023	85.664	0.001	0.001	0.000	0.000	0.000	0.000
396	A	409	ARG	1	0.918	0.943	85.883	-0.020	-0.020	0.000	0.000	0.000	0.000
397	A	410	TYR	0	0.023	0.008	85.075	0.001	0.001	0.000	0.000	0.000	0.000
398	A	411	LEU	0	-0.018	-0.002	83.912	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	ASP	-1	-0.847	-0.922	81.046	0.023	0.023	0.000	0.000	0.000	0.000
400	A	413	ALA	0	0.036	0.027	80.261	0.001	0.001	0.000	0.000	0.000	0.000
401	A	414	GLN	0	0.001	-0.007	79.823	0.001	0.001	0.000	0.000	0.000	0.000
402	A	415	ARG	1	0.824	0.909	77.774	-0.021	-0.021	0.000	0.000	0.000	0.000
403	A	416	SER	0	-0.003	-0.003	75.947	0.001	0.001	0.000	0.000	0.000	0.000
404	A	417	SER	0	-0.035	-0.028	74.904	0.001	0.001	0.000	0.000	0.000	0.000
405	A	418	PHE	0	0.014	0.001	73.690	0.001	0.001	0.000	0.000	0.000	0.000
406	A	419	LEU	0	0.018	0.016	70.495	0.001	0.001	0.000	0.000	0.000	0.000
407	A	420	ASN	0	0.005	-0.018	70.281	0.001	0.001	0.000	0.000	0.000	0.000
408	A	421	GLU	-1	-0.720	-0.822	69.714	0.036	0.036	0.000	0.000	0.000	0.000
409	A	422	ILE	0	-0.010	-0.010	67.441	0.002	0.002	0.000	0.000	0.000	0.000
410	A	423	ALA	0	-0.003	0.000	66.011	0.001	0.001	0.000	0.000	0.000	0.000
411	A	424	PHE	0	0.050	0.022	64.928	0.002	0.002	0.000	0.000	0.000	0.000
412	A	425	ILE	0	-0.045	0.001	64.422	0.002	0.002	0.000	0.000	0.000	0.000
413	A	426	ASP	-1	-0.784	-0.864	61.305	0.043	0.043	0.000	0.000	0.000	0.000
414	A	427	GLY	0	0.089	0.046	60.574	0.002	0.002	0.000	0.000	0.000	0.000
415	A	428	SER	0	-0.039	-0.035	59.653	0.002	0.002	0.000	0.000	0.000	0.000
416	A	429	THR	0	-0.076	-0.040	57.504	0.002	0.002	0.000	0.000	0.000	0.000
417	A	430	GLN	0	-0.019	-0.027	56.071	0.004	0.004	0.000	0.000	0.000	0.000
418	A	431	ARG	1	0.835	0.901	54.787	-0.054	-0.054	0.000	0.000	0.000	0.000
419	A	432	GLN	0	-0.044	-0.021	54.374	0.004	0.004	0.000	0.000	0.000	0.000
420	A	433	ILE	0	0.007	-0.002	51.832	0.003	0.003	0.000	0.000	0.000	0.000
421	A	434	ALA	0	0.066	0.038	50.246	0.003	0.003	0.000	0.000	0.000	0.000
422	A	435	LEU	0	-0.008	0.009	49.203	0.003	0.003	0.000	0.000	0.000	0.000
423	A	436	VAL	0	-0.035	-0.014	47.304	0.004	0.004	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.833	-0.933	45.827	0.075	0.075	0.000	0.000	0.000	0.000
425	A	438	LEU	0	-0.009	0.003	44.564	0.004	0.004	0.000	0.000	0.000	0.000
426	A	439	PHE	0	-0.008	-0.008	42.516	0.006	0.006	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.802	0.883	41.591	-0.075	-0.075	0.000	0.000	0.000	0.000
428	A	441	ALA	0	-0.010	0.004	40.201	0.005	0.005	0.000	0.000	0.000	0.000
429	A	442	LEU	0	0.053	0.035	39.028	0.006	0.006	0.000	0.000	0.000	0.000
430	A	443	GLY	0	-0.050	-0.008	37.198	0.013	0.013	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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