FMO DATABASE

FMODB ID: 72KNK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5958122.391704
FMO2-HF: Nuclear repulsion	5795204.129705
FMO2-HF: Total energy	-162918.261999
FMO2-MP2: Total energy	-163401.983197

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.
-13.721	-7.123	1.885	-3.512	-4.971	-0.019

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 : -0.026 / q_NPA : -0.016

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	0.020	0.023	3.832	0.197	2.602	0.018	-1.030	-1.393	0.000
4	A	4	ALA	0	0.003	-0.006	5.969	-0.273	-0.210	-0.001	-0.004	-0.059	0.000
5	A	5	PRO	0	-0.033	-0.009	8.814	0.293	0.293	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.017	0.011	10.775	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.034	-0.027	12.555	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.919	-0.948	15.709	0.362	0.362	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.797	0.899	18.914	-0.259	-0.259	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.021	0.011	22.214	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.026	0.008	24.675	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.007	-0.003	27.784	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.024	0.021	30.494	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.068	-0.022	32.805	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.013	0.005	35.692	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.871	-0.944	36.068	0.123	0.123	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.059	-0.036	38.160	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.022	0.004	38.789	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.019	-0.005	43.872	0.000	0.000	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.012	-0.005	39.339	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	34	ASP	-1	-0.842	-0.930	41.178	0.081	0.081	0.000	0.000	0.000	0.000
22	A	35	TRP	0	0.046	0.017	41.925	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.901	0.962	44.600	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.033	-0.008	45.854	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	38	PHE	0	-0.007	0.007	46.342	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.016	-0.011	47.795	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	40	VAL	0	0.004	-0.002	50.440	0.000	0.000	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.897	-0.939	53.500	0.038	0.038	0.000	0.000	0.000	0.000
29	A	42	ALA	0	0.017	-0.003	54.119	0.001	0.001	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.907	-0.962	54.848	0.033	0.033	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.012	0.000	51.812	0.000	0.000	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.911	0.938	49.765	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	46	ARG	1	0.940	0.988	50.193	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.041	-0.032	51.556	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.000	0.000	46.310	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	49	ASP	-1	-0.868	-0.946	46.776	0.054	0.054	0.000	0.000	0.000	0.000
37	A	50	MET	0	-0.002	0.019	47.223	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.033	0.012	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	52	LEU	0	-0.112	-0.062	41.632	0.000	0.000	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.934	-0.937	42.893	0.048	0.048	0.000	0.000	0.000	0.000
41	A	54	ASN	0	-0.057	-0.042	44.443	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.009	0.004	43.501	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.942	0.954	43.216	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	57	SER	0	0.025	0.022	41.572	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.056	0.022	37.964	0.001	0.001	0.000	0.000	0.000	0.000
46	A	59	ARG	1	0.957	0.977	38.185	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	60	GLN	0	-0.022	-0.017	37.754	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	THR	0	0.044	0.034	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.032	-0.022	33.553	0.006	0.006	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.022	-0.016	33.301	0.002	0.002	0.000	0.000	0.000	0.000
51	A	64	ASP	-1	-0.900	-0.941	31.328	0.017	0.017	0.000	0.000	0.000	0.000
52	A	65	ILE	0	-0.024	-0.017	28.702	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.922	-0.959	27.922	0.058	0.058	0.000	0.000	0.000	0.000
54	A	67	ALA	0	-0.035	-0.008	28.398	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.015	-0.001	25.211	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.920	0.968	23.689	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.052	-0.036	23.371	0.001	0.001	0.000	0.000	0.000	0.000
58	A	71	GLN	0	0.040	0.029	22.612	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	72	TYR	0	0.011	0.015	15.950	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.869	0.927	18.745	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	74	ILE	0	0.009	0.011	20.304	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	75	GLN	0	0.038	0.008	15.144	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	76	ARG	1	0.945	0.966	15.203	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.071	-0.038	15.561	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	78	ASP	-1	-0.858	-0.913	14.304	-0.335	-0.335	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.878	0.939	7.849	-0.392	-0.392	0.000	0.000	0.000	0.000
67	A	80	VAL	0	-0.064	-0.017	12.261	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	81	PRO	0	0.017	0.017	14.251	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	82	GLY	0	0.022	0.009	16.832	0.045	0.045	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.033	-0.029	20.585	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	84	ASN	0	0.004	-0.008	23.800	0.023	0.023	0.000	0.000	0.000	0.000
72	A	85	ALA	0	-0.006	-0.003	26.916	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.009	0.005	30.178	0.005	0.005	0.000	0.000	0.000	0.000
74	A	87	ALA	0	0.017	-0.002	31.934	0.001	0.001	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.026	-0.021	32.384	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	89	GLY	0	-0.009	0.010	35.655	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.002	0.009	36.858	0.003	0.003	0.000	0.000	0.000	0.000
78	A	91	ARG	1	0.973	0.979	39.628	0.082	0.082	0.000	0.000	0.000	0.000
79	A	92	GLN	0	-0.042	-0.027	39.464	0.001	0.001	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.927	0.970	44.513	0.077	0.077	0.000	0.000	0.000	0.000
81	A	94	GLN	0	0.032	0.026	43.197	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	PRO	0	-0.008	-0.017	46.326	0.005	0.005	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.032	-0.033	48.652	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.956	-0.979	49.416	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	98	LEU	0	0.006	0.012	43.756	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.018	0.001	45.294	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.043	0.018	45.421	0.002	0.002	0.000	0.000	0.000	0.000
88	A	101	GLY	0	0.008	0.013	47.262	0.004	0.004	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.002	0.007	49.961	0.002	0.002	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.877	0.911	51.832	0.076	0.076	0.000	0.000	0.000	0.000
91	A	104	SER	0	0.003	0.007	50.973	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.866	-0.905	46.694	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.068	-0.053	48.037	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.061	0.048	43.607	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	SER	0	0.004	-0.024	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	109	SER	0	-0.016	0.006	38.565	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	TYR	0	0.000	0.002	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	111	GLN	0	0.023	0.013	32.014	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.013	0.012	34.708	0.002	0.002	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.037	0.017	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.011	-0.006	27.157	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	ALA	0	0.016	0.005	25.851	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.028	-0.001	18.000	0.015	0.015	0.000	0.000	0.000	0.000
104	A	117	PRO	0	-0.028	-0.016	20.575	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.946	-0.980	17.153	-0.524	-0.524	0.000	0.000	0.000	0.000
106	A	119	TYR	0	0.016	0.019	11.441	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.799	-0.891	10.171	-1.186	-1.186	0.000	0.000	0.000	0.000
108	A	121	LEU	0	0.004	-0.002	8.776	0.036	0.036	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.828	-0.937	5.917	-1.666	-1.666	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.043	-0.035	3.819	-0.826	-0.489	0.001	-0.111	-0.226	0.000
111	A	124	PHE	0	0.019	-0.003	2.368	-8.862	-6.025	1.862	-2.142	-2.556	-0.022
112	A	125	GLY	0	-0.009	0.002	3.421	1.322	1.431	-0.003	0.171	-0.278	0.000
113	A	126	ARG	1	0.881	0.931	5.221	1.659	1.750	-0.001	-0.009	-0.081	0.000
114	A	127	VAL	0	0.068	0.039	8.600	0.325	0.325	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.883	0.962	3.515	-4.184	-3.428	0.009	-0.387	-0.378	0.003
116	A	129	SER	0	-0.028	-0.018	8.674	0.220	0.220	0.000	0.000	0.000	0.000
117	A	130	LEU	0	0.033	0.008	10.322	0.129	0.129	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.033	-0.028	12.408	0.085	0.085	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.922	-0.965	11.314	0.536	0.536	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.016	-0.014	13.815	0.037	0.037	0.000	0.000	0.000	0.000
121	A	134	ALA	0	-0.001	-0.008	16.283	0.017	0.017	0.000	0.000	0.000	0.000
122	A	135	LEU	0	-0.001	0.009	16.434	0.006	0.006	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.006	0.005	16.852	0.002	0.002	0.000	0.000	0.000	0.000
124	A	137	GLN	0	-0.003	-0.004	19.564	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	138	TYR	0	0.004	0.020	21.801	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	139	LEU	0	0.014	0.008	20.362	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.006	-0.008	23.607	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	141	SER	0	-0.056	-0.038	25.510	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	142	GLU	-1	-0.879	-0.956	26.551	0.120	0.120	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.883	-0.936	26.862	0.143	0.143	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.008	-0.009	29.583	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	145	ALA	0	0.025	0.011	31.655	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.881	0.946	30.500	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	147	ALA	0	0.020	0.008	33.731	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.016	0.017	35.519	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.964	0.978	37.213	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.032	-0.010	36.661	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	151	ALA	0	-0.010	-0.007	39.679	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.007	0.017	41.577	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.003	-0.005	42.994	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	154	ALA	0	0.007	-0.002	44.378	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.920	-0.953	45.245	0.033	0.033	0.000	0.000	0.000	0.000
143	A	156	VAL	0	-0.026	-0.019	47.581	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	157	SER	0	-0.032	-0.019	48.661	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	158	GLN	0	0.018	0.001	47.815	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.030	0.025	51.811	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	160	TYR	0	0.014	-0.004	53.592	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.032	-0.015	53.075	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	162	SER	0	0.045	0.021	56.101	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	TYR	0	-0.071	-0.031	57.765	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.893	-0.955	59.343	0.030	0.030	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.026	0.003	60.442	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.038	-0.016	62.020	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.007	-0.009	63.474	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	168	ARG	1	0.931	0.982	62.305	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.925	0.977	61.987	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.002	0.002	68.082	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	171	ALA	0	-0.025	-0.012	69.829	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	172	LEU	0	0.020	0.026	70.925	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	173	THR	0	0.039	0.018	71.482	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.926	0.968	72.487	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	175	GLN	0	0.013	0.009	75.757	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.036	-0.016	75.923	0.000	0.000	0.000	0.000	0.000	0.000
164	A	177	LEU	0	-0.019	-0.009	78.120	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	VAL	0	0.036	0.026	79.882	0.000	0.000	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.068	-0.051	81.073	0.000	0.000	0.000	0.000	0.000	0.000
167	A	180	ARG	1	0.873	0.937	78.004	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	181	GLU	-1	-0.908	-0.955	83.021	0.012	0.012	0.000	0.000	0.000	0.000
169	A	182	TYR	0	-0.016	-0.004	85.722	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	SER	0	-0.028	-0.031	86.793	0.000	0.000	0.000	0.000	0.000	0.000
171	A	184	PHE	0	-0.010	-0.001	87.557	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	ALA	0	0.016	0.010	89.399	0.000	0.000	0.000	0.000	0.000	0.000
173	A	186	LEU	0	-0.027	-0.011	91.499	0.000	0.000	0.000	0.000	0.000	0.000
174	A	187	ILE	0	-0.032	-0.013	91.043	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.914	-0.960	93.415	0.009	0.009	0.000	0.000	0.000	0.000
176	A	189	GLN	0	0.039	0.005	95.082	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.991	1.005	95.900	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	191	ARG	1	0.926	0.992	97.550	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	192	ALA	0	-0.014	-0.017	99.463	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	ALA	0	-0.042	-0.001	101.451	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	GLY	0	-0.023	-0.023	102.294	0.000	0.000	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.042	-0.017	101.356	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	ALA	0	-0.038	-0.012	96.676	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	THR	0	0.012	0.007	95.884	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	ALA	0	0.019	-0.005	95.934	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	LEU	0	0.007	-0.002	90.456	0.000	0.000	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.777	-0.907	91.180	0.011	0.011	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.013	-0.003	90.728	0.000	0.000	0.000	0.000	0.000	0.000
189	A	202	GLN	0	0.012	0.001	89.267	0.000	0.000	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.879	-0.936	86.801	0.011	0.011	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.014	0.007	85.813	0.001	0.001	0.000	0.000	0.000	0.000
192	A	205	LEU	0	0.010	0.017	85.862	0.000	0.000	0.000	0.000	0.000	0.000
193	A	206	GLY	0	-0.003	-0.013	83.418	0.000	0.000	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.024	-0.019	80.837	0.000	0.000	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.004	0.003	80.742	0.001	0.001	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.900	-0.958	80.595	0.010	0.010	0.000	0.000	0.000	0.000
197	A	210	GLN	0	-0.052	-0.019	77.336	0.001	0.001	0.000	0.000	0.000	0.000
198	A	211	ALA	0	-0.002	0.009	76.025	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	ARG	1	0.989	1.000	75.866	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	213	ALA	0	0.019	0.006	74.506	0.000	0.000	0.000	0.000	0.000	0.000
201	A	214	GLU	-1	-0.865	-0.941	69.499	0.017	0.017	0.000	0.000	0.000	0.000
202	A	215	GLN	0	0.051	0.023	70.916	0.001	0.001	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.922	-0.957	70.934	0.013	0.013	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.834	0.921	66.727	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	218	ASN	0	-0.010	-0.017	66.600	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	LEU	0	0.017	0.003	66.394	0.001	0.001	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.922	0.980	63.925	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	221	GLN	0	0.008	-0.006	62.235	0.001	0.001	0.000	0.000	0.000	0.000
209	A	222	LYS	1	1.004	1.010	61.414	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	223	GLN	0	-0.034	-0.014	61.744	0.001	0.001	0.000	0.000	0.000	0.000
211	A	224	GLN	0	-0.004	-0.017	59.197	0.001	0.001	0.000	0.000	0.000	0.000
212	A	225	ALA	0	0.029	0.027	57.316	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	PHE	0	-0.022	-0.013	56.955	0.001	0.001	0.000	0.000	0.000	0.000
214	A	227	ASN	0	-0.008	-0.016	57.584	0.001	0.001	0.000	0.000	0.000	0.000
215	A	228	ALA	0	0.010	0.011	53.435	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	LEU	0	0.021	0.014	52.651	0.001	0.001	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.002	-0.003	52.982	0.001	0.001	0.000	0.000	0.000	0.000
218	A	231	LEU	0	-0.058	-0.022	49.763	0.000	0.000	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.006	-0.004	47.262	0.000	0.000	0.000	0.000	0.000	0.000
220	A	233	LEU	0	-0.033	-0.026	48.313	0.002	0.002	0.000	0.000	0.000	0.000
221	A	234	GLY	0	0.016	0.019	49.067	0.001	0.001	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.064	-0.035	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	236	ASP	-1	-0.895	-0.952	52.214	0.017	0.017	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.930	-0.957	55.121	0.023	0.023	0.000	0.000	0.000	0.000
225	A	238	ALA	0	0.036	0.000	53.841	0.001	0.001	0.000	0.000	0.000	0.000
226	A	239	ALA	0	-0.041	-0.023	55.915	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	GLN	0	-0.076	-0.047	59.395	0.001	0.001	0.000	0.000	0.000	0.000
228	A	241	ALA	0	-0.007	0.009	56.255	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	ILE	0	0.007	0.016	56.649	0.002	0.002	0.000	0.000	0.000	0.000
230	A	243	PRO	0	0.015	0.034	59.012	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ARG	1	0.949	0.946	62.178	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	245	SER	0	-0.012	-0.011	65.043	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	246	PRO	0	0.033	0.044	61.967	0.001	0.001	0.000	0.000	0.000	0.000
234	A	247	GLY	0	0.064	0.019	61.987	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	GLN	0	-0.021	-0.035	61.769	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	ARG	1	0.932	0.974	61.070	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	250	PRO	0	0.024	0.001	58.189	0.000	0.000	0.000	0.000	0.000	0.000
238	A	251	LYS	1	0.909	0.975	54.827	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.031	-0.014	50.130	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	LEU	0	-0.018	0.011	48.878	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	254	GLN	0	0.013	-0.019	51.645	0.002	0.002	0.000	0.000	0.000	0.000
242	A	255	ASP	-1	-0.952	-0.972	51.521	0.059	0.059	0.000	0.000	0.000	0.000
243	A	256	ILE	0	-0.019	-0.005	45.053	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	ALA	0	-0.004	0.006	45.078	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	258	PRO	0	-0.010	-0.001	43.256	0.002	0.002	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.050	0.027	40.365	0.003	0.003	0.000	0.000	0.000	0.000
247	A	260	THR	0	-0.001	-0.003	36.671	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	261	PRO	0	0.038	0.010	36.235	0.002	0.002	0.000	0.000	0.000	0.000
249	A	262	SER	0	0.019	-0.012	32.542	0.000	0.000	0.000	0.000	0.000	0.000
250	A	263	GLU	-1	-0.899	-0.944	32.191	0.133	0.133	0.000	0.000	0.000	0.000
251	A	264	LEU	0	-0.029	-0.007	33.548	0.003	0.003	0.000	0.000	0.000	0.000
252	A	265	ILE	0	-0.042	-0.018	28.868	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	266	GLU	-1	-0.903	-0.955	27.662	0.216	0.216	0.000	0.000	0.000	0.000
254	A	267	ARG	1	0.894	0.975	29.987	-0.109	-0.109	0.000	0.000	0.000	0.000
255	A	268	ARG	1	0.791	0.884	32.916	-0.082	-0.082	0.000	0.000	0.000	0.000
256	A	269	PRO	0	-0.018	-0.015	31.195	0.005	0.005	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.822	-0.919	30.375	0.084	0.084	0.000	0.000	0.000	0.000
258	A	271	ILE	0	0.007	0.021	28.360	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.005	0.016	26.641	0.010	0.010	0.000	0.000	0.000	0.000
260	A	273	ALA	0	0.015	-0.003	25.636	0.009	0.009	0.000	0.000	0.000	0.000
261	A	274	ALA	0	-0.036	-0.017	25.890	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	275	GLU	-1	-0.825	-0.917	22.570	0.243	0.243	0.000	0.000	0.000	0.000
263	A	276	HIS	0	-0.052	-0.028	21.173	0.029	0.029	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.948	0.964	20.698	-0.073	-0.073	0.000	0.000	0.000	0.000
265	A	278	LEU	0	0.023	0.018	19.972	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	279	ARG	1	0.919	0.973	16.971	-0.332	-0.332	0.000	0.000	0.000	0.000
267	A	280	ALA	0	-0.023	-0.016	16.156	0.007	0.007	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.877	0.948	16.644	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	282	ASN	0	0.005	0.008	13.376	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	283	ALA	0	-0.020	-0.003	12.118	0.008	0.008	0.000	0.000	0.000	0.000
271	A	284	ASP	-1	-0.826	-0.912	12.074	-0.201	-0.201	0.000	0.000	0.000	0.000
272	A	285	ILE	0	-0.034	-0.011	12.106	-0.094	-0.094	0.000	0.000	0.000	0.000
273	A	286	GLY	0	0.009	-0.007	9.181	-0.057	-0.057	0.000	0.000	0.000	0.000
274	A	287	ALA	0	-0.002	0.014	8.376	-0.332	-0.332	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.027	-0.018	10.714	-0.145	-0.145	0.000	0.000	0.000	0.000
276	A	289	ARG	1	0.915	0.952	8.456	-0.196	-0.196	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.003	-0.005	6.520	-0.141	-0.141	0.000	0.000	0.000	0.000
278	A	291	ALA	0	-0.043	-0.009	7.772	-0.148	-0.148	0.000	0.000	0.000	0.000
279	A	292	PHE	0	-0.007	-0.003	10.621	0.074	0.074	0.000	0.000	0.000	0.000
280	A	293	PHE	0	-0.056	-0.015	6.255	-0.063	-0.063	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.014	0.004	8.300	0.121	0.121	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.920	0.961	9.069	0.458	0.458	0.000	0.000	0.000	0.000
283	A	296	ILE	0	0.004	-0.010	9.562	0.156	0.156	0.000	0.000	0.000	0.000
284	A	297	SER	0	0.010	0.009	11.764	-0.079	-0.079	0.000	0.000	0.000	0.000
285	A	298	LEU	0	-0.038	-0.016	14.297	0.044	0.044	0.000	0.000	0.000	0.000
286	A	299	THR	0	0.040	0.033	16.868	0.029	0.029	0.000	0.000	0.000	0.000
287	A	300	GLY	0	-0.007	-0.009	20.474	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	301	SER	0	-0.015	-0.002	22.984	0.018	0.018	0.000	0.000	0.000	0.000
289	A	302	PHE	0	0.013	-0.007	26.658	0.000	0.000	0.000	0.000	0.000	0.000
290	A	303	GLY	0	0.009	-0.001	28.756	0.007	0.007	0.000	0.000	0.000	0.000
291	A	304	THR	0	-0.024	0.000	32.444	0.002	0.002	0.000	0.000	0.000	0.000
292	A	305	SER	0	-0.008	-0.016	34.796	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	306	SER	0	-0.017	-0.017	37.331	0.005	0.005	0.000	0.000	0.000	0.000
294	A	307	ALA	0	0.028	0.009	40.986	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.937	-0.957	43.621	-0.072	-0.072	0.000	0.000	0.000	0.000
296	A	309	MET	0	0.000	-0.009	44.509	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	310	SER	0	-0.021	-0.030	45.633	0.000	0.000	0.000	0.000	0.000	0.000
298	A	311	GLY	0	0.046	0.049	45.274	0.002	0.002	0.000	0.000	0.000	0.000
299	A	312	LEU	0	-0.028	-0.022	40.609	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	313	PHE	0	-0.080	-0.026	40.975	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	314	ASP	-1	-0.844	-0.923	42.787	-0.061	-0.061	0.000	0.000	0.000	0.000
302	A	315	GLY	0	-0.035	-0.024	42.235	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	316	GLY	0	-0.035	-0.028	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	317	SER	0	0.047	0.037	39.619	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	318	ARG	1	0.931	0.959	32.450	0.093	0.093	0.000	0.000	0.000	0.000
306	A	319	SER	0	0.004	0.017	33.386	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	320	TRP	0	-0.026	-0.008	26.024	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	321	SER	0	-0.003	-0.003	27.082	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	322	PHE	0	0.019	-0.003	18.541	0.000	0.000	0.000	0.000	0.000	0.000
310	A	323	LEU	0	0.016	0.010	21.458	0.006	0.006	0.000	0.000	0.000	0.000
311	A	324	PRO	0	-0.005	0.012	17.058	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	325	THR	0	0.008	-0.003	16.932	0.003	0.003	0.000	0.000	0.000	0.000
313	A	326	LEU	0	0.025	0.013	12.201	-0.094	-0.094	0.000	0.000	0.000	0.000
314	A	327	THR	0	-0.036	-0.025	14.082	0.119	0.119	0.000	0.000	0.000	0.000
315	A	328	LEU	0	0.045	0.013	11.897	-0.164	-0.164	0.000	0.000	0.000	0.000
316	A	329	PRO	0	-0.002	0.010	13.562	0.104	0.104	0.000	0.000	0.000	0.000
317	A	330	ILE	0	-0.006	0.012	15.695	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	331	PHE	0	-0.003	-0.011	18.328	0.033	0.033	0.000	0.000	0.000	0.000
319	A	332	ASP	-1	-0.839	-0.922	18.905	-0.463	-0.463	0.000	0.000	0.000	0.000
320	A	333	GLY	0	-0.021	-0.020	21.750	0.022	0.022	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.002	0.006	21.612	0.021	0.021	0.000	0.000	0.000	0.000
322	A	335	ARG	1	0.944	0.970	19.842	0.359	0.359	0.000	0.000	0.000	0.000
323	A	336	ASN	0	0.048	0.024	14.849	-0.058	-0.058	0.000	0.000	0.000	0.000
324	A	337	ARG	1	1.043	1.023	16.641	0.164	0.164	0.000	0.000	0.000	0.000
325	A	338	ALA	0	0.000	0.016	18.172	0.036	0.036	0.000	0.000	0.000	0.000
326	A	339	ASN	0	0.016	-0.018	16.462	0.054	0.054	0.000	0.000	0.000	0.000
327	A	340	LEU	0	-0.008	0.000	13.334	0.018	0.018	0.000	0.000	0.000	0.000
328	A	341	SER	0	-0.001	-0.012	16.635	0.034	0.034	0.000	0.000	0.000	0.000
329	A	342	LEU	0	-0.032	0.000	20.156	0.027	0.027	0.000	0.000	0.000	0.000
330	A	343	ALA	0	0.004	-0.017	16.439	0.023	0.023	0.000	0.000	0.000	0.000
331	A	344	GLU	-1	-0.935	-0.966	18.110	0.008	0.008	0.000	0.000	0.000	0.000
332	A	345	ALA	0	0.041	0.040	19.223	0.025	0.025	0.000	0.000	0.000	0.000
333	A	346	ARG	1	0.924	0.958	20.209	0.110	0.110	0.000	0.000	0.000	0.000
334	A	347	LYS	1	0.974	0.998	17.751	-0.151	-0.151	0.000	0.000	0.000	0.000
335	A	348	ASP	-1	-0.861	-0.943	20.716	0.087	0.087	0.000	0.000	0.000	0.000
336	A	349	SER	0	-0.086	-0.045	23.309	0.005	0.005	0.000	0.000	0.000	0.000
337	A	350	ALA	0	0.001	-0.004	22.475	0.004	0.004	0.000	0.000	0.000	0.000
338	A	351	VAL	0	0.010	0.008	22.191	0.014	0.014	0.000	0.000	0.000	0.000
339	A	352	ALA	0	0.057	0.037	24.806	0.003	0.003	0.000	0.000	0.000	0.000
340	A	353	ALA	0	-0.041	-0.016	27.370	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	354	TYR	0	0.006	0.018	25.772	0.002	0.002	0.000	0.000	0.000	0.000
342	A	355	GLU	-1	-0.904	-0.959	27.558	0.116	0.116	0.000	0.000	0.000	0.000
343	A	356	GLY	0	-0.018	-0.015	30.002	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	357	THR	0	-0.066	-0.068	30.727	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	358	ILE	0	0.020	0.006	29.078	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	359	GLN	0	-0.026	-0.019	32.987	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	360	THR	0	-0.016	0.003	35.753	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	361	ALA	0	0.014	0.003	35.621	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	362	PHE	0	-0.009	-0.008	37.231	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	363	ARG	1	0.991	0.983	38.865	-0.051	-0.051	0.000	0.000	0.000	0.000
351	A	364	GLU	-1	-0.880	-0.932	40.205	0.058	0.058	0.000	0.000	0.000	0.000
352	A	365	VAL	0	0.037	0.022	40.287	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	366	ALA	0	-0.006	0.008	43.023	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-0.907	-0.948	44.962	0.046	0.046	0.000	0.000	0.000	0.000
355	A	368	ALA	0	-0.002	0.004	45.793	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	369	LEU	0	-0.033	-0.022	45.062	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	370	ALA	0	0.005	0.009	48.601	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	371	ALA	0	0.009	0.013	50.614	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	372	SER	0	0.031	0.004	50.574	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	373	ASP	-1	-0.958	-0.985	52.644	0.048	0.048	0.000	0.000	0.000	0.000
361	A	374	THR	0	-0.025	-0.019	54.453	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	375	LEU	0	0.030	0.007	54.168	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	376	ARG	1	0.918	0.967	53.663	-0.052	-0.052	0.000	0.000	0.000	0.000
364	A	377	ARG	1	0.865	0.941	56.829	-0.045	-0.045	0.000	0.000	0.000	0.000
365	A	378	GLU	-1	-0.912	-0.962	60.397	0.031	0.031	0.000	0.000	0.000	0.000
366	A	379	GLU	-1	-0.901	-0.955	60.819	0.037	0.037	0.000	0.000	0.000	0.000
367	A	380	LYS	1	0.937	0.971	63.119	-0.034	-0.034	0.000	0.000	0.000	0.000
368	A	381	ALA	0	-0.045	-0.033	65.301	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	382	LEU	0	0.024	0.026	63.380	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	383	ARG	1	0.909	0.974	67.287	-0.028	-0.028	0.000	0.000	0.000	0.000
371	A	384	ALA	0	-0.020	-0.020	69.102	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	LEU	0	0.020	0.021	70.206	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	386	ALA	0	0.039	0.024	71.048	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	387	ASN	0	-0.027	-0.019	72.805	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	388	SER	0	-0.036	-0.016	75.043	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	389	SER	0	0.012	0.005	75.558	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	390	ASN	0	-0.006	-0.003	75.836	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	391	GLU	-1	-0.918	-0.940	78.748	0.020	0.020	0.000	0.000	0.000	0.000
379	A	392	ALA	0	-0.010	-0.012	80.639	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	LEU	0	-0.009	0.000	80.479	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	394	LYS	1	0.941	0.972	82.820	-0.018	-0.018	0.000	0.000	0.000	0.000
382	A	395	LEU	0	0.001	-0.007	84.762	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	396	ALA	0	-0.003	-0.005	85.662	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.914	0.967	86.844	-0.016	-0.016	0.000	0.000	0.000	0.000
385	A	398	ALA	0	0.000	0.004	88.503	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	ARG	1	0.870	0.930	90.180	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	400	TYR	0	-0.030	-0.003	90.935	0.000	0.000	0.000	0.000	0.000	0.000
388	A	401	GLU	-1	-0.948	-0.992	91.817	0.013	0.013	0.000	0.000	0.000	0.000
389	A	402	SER	0	-0.111	-0.042	94.229	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	GLY	0	0.026	0.021	95.973	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	VAL	0	-0.098	-0.034	95.102	0.000	0.000	0.000	0.000	0.000	0.000
392	A	405	ASP	-1	-0.818	-0.911	91.670	0.014	0.014	0.000	0.000	0.000	0.000
393	A	406	ASN	0	-0.010	-0.018	91.082	0.000	0.000	0.000	0.000	0.000	0.000
394	A	407	HIS	0	0.025	-0.009	87.938	0.001	0.001	0.000	0.000	0.000	0.000
395	A	408	LEU	0	0.002	0.017	85.686	0.000	0.000	0.000	0.000	0.000	0.000
396	A	409	ARG	1	0.999	0.998	86.078	-0.015	-0.015	0.000	0.000	0.000	0.000
397	A	410	TYR	0	0.035	0.016	85.215	0.001	0.001	0.000	0.000	0.000	0.000
398	A	411	LEU	0	0.002	0.002	83.901	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	ASP	-1	-0.964	-0.999	81.117	0.016	0.016	0.000	0.000	0.000	0.000
400	A	413	ALA	0	0.064	0.031	80.446	0.001	0.001	0.000	0.000	0.000	0.000
401	A	414	GLN	0	-0.021	-0.015	80.081	0.000	0.000	0.000	0.000	0.000	0.000
402	A	415	ARG	1	0.898	0.956	77.798	-0.013	-0.013	0.000	0.000	0.000	0.000
403	A	416	SER	0	0.024	0.012	76.066	0.001	0.001	0.000	0.000	0.000	0.000
404	A	417	SER	0	-0.047	-0.020	75.210	0.001	0.001	0.000	0.000	0.000	0.000
405	A	418	PHE	0	0.004	-0.002	73.763	0.001	0.001	0.000	0.000	0.000	0.000
406	A	419	LEU	0	0.014	0.008	70.102	0.001	0.001	0.000	0.000	0.000	0.000
407	A	420	ASN	0	0.007	-0.017	70.509	0.000	0.000	0.000	0.000	0.000	0.000
408	A	421	GLU	-1	-0.849	-0.924	70.016	0.025	0.025	0.000	0.000	0.000	0.000
409	A	422	ILE	0	-0.023	-0.016	67.535	0.001	0.001	0.000	0.000	0.000	0.000
410	A	423	ALA	0	0.007	-0.013	66.228	0.001	0.001	0.000	0.000	0.000	0.000
411	A	424	PHE	0	0.062	0.027	65.179	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	ILE	0	-0.046	-0.022	64.399	0.002	0.002	0.000	0.000	0.000	0.000
413	A	426	ASP	-1	-0.947	-0.979	61.322	0.028	0.028	0.000	0.000	0.000	0.000
414	A	427	GLY	0	0.101	0.041	60.662	0.001	0.001	0.000	0.000	0.000	0.000
415	A	428	SER	0	-0.016	-0.009	60.072	0.002	0.002	0.000	0.000	0.000	0.000
416	A	429	THR	0	-0.121	-0.068	57.620	0.002	0.002	0.000	0.000	0.000	0.000
417	A	430	GLN	0	-0.008	-0.020	56.308	0.002	0.002	0.000	0.000	0.000	0.000
418	A	431	ARG	1	0.972	1.015	55.185	-0.043	-0.043	0.000	0.000	0.000	0.000
419	A	432	GLN	0	-0.048	-0.040	54.300	0.003	0.003	0.000	0.000	0.000	0.000
420	A	433	ILE	0	-0.012	-0.001	52.315	0.002	0.002	0.000	0.000	0.000	0.000
421	A	434	ALA	0	0.062	0.040	50.557	0.002	0.002	0.000	0.000	0.000	0.000
422	A	435	LEU	0	-0.018	0.003	49.609	0.002	0.002	0.000	0.000	0.000	0.000
423	A	436	VAL	0	-0.050	-0.027	47.102	0.004	0.004	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.885	-0.941	46.175	0.049	0.049	0.000	0.000	0.000	0.000
425	A	438	LEU	0	0.002	-0.003	44.767	0.003	0.003	0.000	0.000	0.000	0.000
426	A	439	PHE	0	-0.026	-0.014	43.055	0.005	0.005	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.946	0.967	40.643	-0.047	-0.047	0.000	0.000	0.000	0.000
428	A	441	ALA	0	-0.026	-0.008	40.150	0.004	0.004	0.000	0.000	0.000	0.000
429	A	442	LEU	0	-0.010	-0.001	39.253	0.005	0.005	0.000	0.000	0.000	0.000
430	A	443	GLY	0	-0.019	-0.013	37.368	0.008	0.008	0.000	0.000	0.000	0.000

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