FMO DATABASE

FMODB ID: 1NZNZ

Calculation Name: 3S6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S6K

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7425849.121885
FMO2-HF: Nuclear repulsion	7258106.477678
FMO2-HF: Total energy	-167742.644207
FMO2-MP2: Total energy	-168239.21301

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:10:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-15.238	-10.07	0.204	-2.105	-3.266	-0.001

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.012

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	12	ARG	1	0.962	0.975	3.818	-5.947	-3.727	0.012	-0.997	-1.235	0.006
4	A	13	GLN	0	-0.029	-0.016	2.844	-3.029	-1.251	0.175	-0.634	-1.319	-0.003
5	A	14	THR	0	0.008	-0.026	4.452	-0.206	0.020	-0.001	-0.035	-0.190	0.000
6	A	15	ILE	0	0.037	0.045	6.820	-0.206	-0.206	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.046	0.001	8.102	-0.261	-0.261	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.864	0.953	7.848	-0.583	-0.583	0.000	0.000	0.000	0.000
9	A	18	LEU	0	0.001	-0.008	10.509	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.032	0.005	11.833	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.008	-0.021	13.456	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	21	SER	0	-0.043	-0.007	15.265	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	22	MET	0	-0.030	-0.009	17.881	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.043	0.017	19.696	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.007	0.009	20.587	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	25	ALA	0	0.034	0.017	16.197	0.020	0.020	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.925	0.975	16.236	-0.164	-0.164	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.798	-0.885	17.597	0.258	0.258	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.006	0.009	14.233	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.046	-0.050	12.234	0.032	0.032	0.000	0.000	0.000	0.000
21	A	30	GLN	0	0.000	0.001	12.148	0.038	0.038	0.000	0.000	0.000	0.000
22	A	31	TYR	0	-0.025	-0.024	14.257	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.018	-0.003	9.341	0.042	0.042	0.000	0.000	0.000	0.000
24	A	33	LYS	1	0.874	0.925	8.894	-0.133	-0.133	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.814	0.916	11.016	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	35	PHE	0	0.072	0.037	11.502	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.076	-0.008	7.360	0.060	0.060	0.000	0.000	0.000	0.000
28	A	37	GLN	0	-0.056	-0.035	8.449	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.044	0.002	9.744	0.059	0.059	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.833	-0.898	12.756	-0.397	-0.397	0.000	0.000	0.000	0.000
31	A	40	ALA	0	0.002	0.017	9.961	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.897	0.925	11.202	0.449	0.449	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.816	0.918	14.434	0.280	0.280	0.000	0.000	0.000	0.000
34	A	43	PHE	0	0.039	0.024	11.456	0.058	0.058	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.050	-0.027	13.606	0.059	0.059	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.074	0.010	15.921	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.032	0.005	17.447	0.021	0.021	0.000	0.000	0.000	0.000
38	A	47	LYS	1	0.860	0.933	19.901	0.044	0.044	0.000	0.000	0.000	0.000
39	A	48	VAL	0	-0.012	0.002	22.371	0.020	0.020	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.065	0.016	25.134	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.013	-0.017	28.604	0.004	0.004	0.000	0.000	0.000	0.000
42	A	51	ALA	0	-0.029	-0.003	31.037	0.001	0.001	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.004	-0.005	25.725	0.007	0.007	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.035	0.003	25.875	0.004	0.004	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.864	0.924	28.073	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.918	-0.948	30.714	0.031	0.031	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.897	-0.949	25.754	0.092	0.092	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.032	0.012	24.254	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.869	-0.935	23.021	0.039	0.039	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.036	0.022	21.357	0.010	0.010	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.043	-0.004	20.318	0.009	0.009	0.000	0.000	0.000	0.000
52	A	61	THR	0	-0.020	-0.040	19.087	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	62	SER	0	0.029	0.029	17.237	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.071	-0.044	15.762	0.028	0.028	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.045	-0.030	14.469	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	65	SER	0	0.002	-0.014	13.427	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	66	PHE	0	0.040	0.015	10.418	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.045	-0.008	9.265	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	68	GLN	0	0.032	0.007	8.094	-0.267	-0.267	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.945	-0.950	8.390	-0.122	-0.122	0.000	0.000	0.000	0.000
61	A	70	VAL	0	-0.083	-0.044	4.501	0.130	0.254	-0.001	-0.006	-0.116	0.000
62	A	71	GLY	0	-0.050	-0.033	3.251	-4.908	-4.088	0.019	-0.433	-0.406	-0.004
63	A	72	LEU	0	-0.068	-0.026	5.636	0.458	0.458	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.067	0.020	8.782	0.116	0.116	0.000	0.000	0.000	0.000
65	A	74	PRO	0	-0.025	-0.002	11.496	0.072	0.072	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.012	-0.010	14.773	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	76	VAL	0	-0.056	-0.033	17.540	0.036	0.036	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.048	0.027	20.103	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	78	HIS	0	-0.014	-0.013	23.843	0.031	0.031	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.047	0.007	26.298	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.067	-0.039	30.095	0.008	0.008	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.064	0.033	31.876	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	82	PRO	0	0.018	0.008	33.826	0.001	0.001	0.000	0.000	0.000	0.000
74	A	83	GLN	0	0.074	0.026	31.522	0.001	0.001	0.000	0.000	0.000	0.000
75	A	84	LEU	0	-0.006	0.018	36.115	0.000	0.000	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.736	-0.820	37.987	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.024	-0.006	40.148	0.002	0.002	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.955	-0.988	39.648	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.045	-0.014	41.560	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.059	-0.041	43.589	0.000	0.000	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.003	0.015	45.514	0.001	0.001	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.009	0.003	47.209	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.002	0.007	48.059	0.001	0.001	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.044	-0.040	48.418	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	94	GLH	0	-0.011	-0.014	42.491	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.939	0.951	47.354	0.008	0.008	0.000	0.000	0.000	0.000
87	A	96	GLN	0	-0.015	-0.002	49.183	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.019	-0.018	45.148	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	98	VAL	0	0.004	0.009	47.075	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	ASN	0	0.060	0.048	45.148	0.004	0.004	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.007	0.005	43.903	0.001	0.001	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.043	-0.016	39.284	0.000	0.000	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.825	0.856	39.304	0.021	0.021	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.008	0.005	43.689	0.000	0.000	0.000	0.000	0.000	0.000
95	A	104	THR	0	0.005	0.010	41.776	0.000	0.000	0.000	0.000	0.000	0.000
96	A	105	SER	0	0.036	0.018	45.073	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	106	PRO	0	0.129	0.049	45.648	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	107	HIS	0	-0.050	0.000	45.656	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.012	-0.020	44.741	0.001	0.001	0.000	0.000	0.000	0.000
100	A	109	LEU	0	0.092	0.056	40.534	0.000	0.000	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.051	-0.028	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.008	0.001	40.995	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.070	0.037	37.122	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.937	0.992	35.897	0.063	0.063	0.000	0.000	0.000	0.000
105	A	114	LYS	1	0.913	0.955	35.324	0.051	0.051	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.062	0.050	34.963	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	116	PHE	0	0.034	0.000	31.114	0.000	0.000	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.017	-0.004	31.043	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	118	ALA	0	0.001	-0.007	30.737	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.049	-0.025	30.185	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	120	ASN	0	0.074	0.034	25.292	0.001	0.001	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.013	0.000	26.025	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.943	0.970	26.244	0.027	0.027	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.001	-0.008	21.895	0.006	0.006	0.000	0.000	0.000	0.000
115	A	124	VAL	0	-0.034	-0.016	21.774	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.877	-0.946	21.744	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	126	ALA	0	-0.045	-0.014	22.660	0.004	0.004	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.011	-0.002	17.178	0.012	0.012	0.000	0.000	0.000	0.000
119	A	128	GLN	0	-0.011	-0.009	18.379	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	129	GLN	0	-0.076	-0.041	19.707	0.009	0.009	0.000	0.000	0.000	0.000
121	A	130	ASN	0	-0.051	-0.020	16.972	0.034	0.034	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.027	0.018	16.145	0.039	0.039	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.084	-0.028	14.265	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.936	0.965	11.666	0.752	0.752	0.000	0.000	0.000	0.000
125	A	134	ALA	0	-0.025	0.007	16.083	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	135	THR	0	-0.032	-0.038	18.437	0.002	0.002	0.000	0.000	0.000	0.000
127	A	136	SER	0	-0.028	-0.030	20.867	0.002	0.002	0.000	0.000	0.000	0.000
128	A	137	ILE	0	0.029	0.021	22.184	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.031	-0.012	25.379	0.001	0.001	0.000	0.000	0.000	0.000
130	A	139	GLY	0	-0.010	-0.002	28.689	0.015	0.015	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.064	0.047	29.218	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.036	-0.006	25.612	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	142	PHE	0	0.039	0.010	27.034	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.819	-0.881	31.360	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.080	-0.020	34.472	0.007	0.007	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.877	-0.939	36.671	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.010	-0.007	40.036	0.003	0.003	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.018	0.006	41.257	0.002	0.002	0.000	0.000	0.000	0.000
139	A	148	ASN	0	-0.003	-0.016	44.262	0.001	0.001	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.878	0.941	47.095	0.032	0.032	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.818	-0.893	49.165	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	151	THR	0	-0.045	-0.030	49.809	0.001	0.001	0.000	0.000	0.000	0.000
143	A	152	TYR	0	-0.001	-0.016	45.856	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.017	0.009	46.693	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.032	-0.019	43.369	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.040	-0.020	40.159	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	GLY	0	-0.017	-0.036	39.636	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.891	-0.944	36.110	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	158	VAL	0	0.000	-0.008	32.037	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.791	0.896	33.835	0.078	0.078	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.009	0.015	32.457	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.032	-0.024	27.374	0.003	0.003	0.000	0.000	0.000	0.000
153	A	162	ASN	0	0.003	0.017	27.920	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.082	0.038	20.737	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.057	0.047	22.543	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	165	PRO	0	-0.045	-0.028	22.715	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	166	ILE	0	-0.026	-0.023	19.552	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.879	-0.953	18.306	-0.379	-0.379	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.018	0.031	18.019	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.102	0.044	17.881	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.038	0.004	13.727	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.079	-0.041	13.596	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.058	-0.014	14.016	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.029	-0.021	11.796	-0.146	-0.146	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.008	-0.020	12.544	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	175	ILE	0	-0.027	-0.011	13.898	0.011	0.011	0.000	0.000	0.000	0.000
167	A	176	PRO	0	0.045	0.034	16.234	0.059	0.059	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.062	-0.044	19.359	0.030	0.030	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.068	0.040	21.747	0.018	0.018	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.035	-0.015	24.567	0.014	0.014	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.024	-0.012	28.163	0.001	0.001	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.072	-0.048	31.053	0.009	0.009	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.058	0.002	32.593	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.915	-0.995	34.150	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	184	THR	0	-0.074	-0.043	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	PRO	0	0.098	0.063	37.974	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.048	-0.011	39.358	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.036	-0.001	38.587	0.003	0.003	0.000	0.000	0.000	0.000
179	A	188	GLN	0	-0.027	0.006	39.583	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	189	ILE	0	0.024	0.020	36.368	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.046	-0.022	38.777	0.005	0.005	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.012	-0.021	36.996	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	192	VAL	0	0.064	0.054	33.143	0.002	0.002	0.000	0.000	0.000	0.000
184	A	193	ASN	0	-0.036	-0.016	35.087	0.002	0.002	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.097	0.032	30.552	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.855	-0.913	30.117	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.012	-0.005	31.058	0.001	0.001	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.055	0.048	30.125	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.001	-0.006	26.099	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.003	-0.012	26.549	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.829	-0.923	28.106	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.037	0.025	22.418	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.053	-0.020	22.877	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	203	GLN	0	0.021	0.027	23.624	0.001	0.001	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.843	-0.939	23.886	-0.194	-0.194	0.000	0.000	0.000	0.000
196	A	205	LEU	0	-0.075	-0.043	18.018	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	206	GLN	0	-0.043	-0.048	19.919	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	207	PRO	0	-0.012	0.006	17.924	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	208	TYR	0	0.029	0.032	14.181	0.043	0.043	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.775	0.882	15.868	-0.116	-0.116	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.016	-0.008	17.815	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	211	ILE	0	-0.002	0.017	18.281	0.007	0.007	0.000	0.000	0.000	0.000
203	A	212	PHE	0	0.005	-0.010	21.230	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.038	0.026	21.247	0.012	0.012	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.039	-0.027	24.672	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	215	GLY	0	-0.006	-0.004	27.876	0.010	0.010	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.021	0.005	29.913	0.005	0.005	0.000	0.000	0.000	0.000
208	A	217	GLY	0	-0.016	-0.026	28.577	0.007	0.007	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.032	0.041	28.928	0.010	0.010	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.041	-0.023	29.670	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	220	LEU	0	-0.022	-0.010	32.506	0.008	0.008	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.723	-0.870	35.580	0.077	0.077	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.030	-0.020	38.368	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.982	-0.975	40.058	0.079	0.079	0.000	0.000	0.000	0.000
215	A	224	GLY	0	-0.025	-0.008	38.592	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.850	0.905	34.970	-0.101	-0.101	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.035	-0.022	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	227	ILE	0	0.080	0.062	31.935	0.009	0.009	0.000	0.000	0.000	0.000
219	A	228	ASP	-1	-0.839	-0.900	26.798	0.175	0.175	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.084	-0.060	28.084	0.010	0.010	0.000	0.000	0.000	0.000
221	A	230	ILE	0	0.026	0.014	29.495	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	231	ASN	0	-0.024	-0.035	29.029	0.012	0.012	0.000	0.000	0.000	0.000
223	A	232	LEU	0	0.040	0.001	30.859	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	233	SER	0	0.004	0.027	32.944	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	234	THR	0	-0.001	0.007	33.969	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.913	-0.963	33.674	0.068	0.068	0.000	0.000	0.000	0.000
227	A	236	TYR	0	-0.018	-0.003	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.770	-0.867	37.739	0.023	0.023	0.000	0.000	0.000	0.000
229	A	238	HIS	0	-0.035	-0.001	40.509	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.040	-0.062	35.949	0.003	0.003	0.000	0.000	0.000	0.000
231	A	240	MET	0	-0.070	-0.012	38.743	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	GLN	0	-0.054	-0.028	41.329	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	242	GLN	0	-0.042	-0.006	42.498	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.062	0.028	43.366	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	TRP	0	-0.087	-0.027	37.509	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.007	-0.005	38.832	0.002	0.002	0.000	0.000	0.000	0.000
237	A	246	ASN	0	0.016	-0.020	39.979	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.054	0.037	42.358	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	GLY	0	0.011	-0.003	39.479	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	MET	0	-0.001	0.021	35.871	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.909	0.950	36.617	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	251	VAL	0	0.056	0.036	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.793	0.879	30.759	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	253	ILE	0	0.025	0.008	32.798	0.000	0.000	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.813	-0.937	33.647	0.006	0.006	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.009	0.011	31.197	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	256	ILE	0	-0.013	-0.012	28.242	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	257	LYS	1	0.827	0.901	29.777	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.945	-0.974	31.868	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	259	LEU	0	0.044	0.018	26.207	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.065	0.051	24.910	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	261	ASP	-1	-0.839	-0.914	27.725	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.703	0.843	28.387	0.047	0.047	0.000	0.000	0.000	0.000
254	A	263	LEU	0	-0.069	-0.031	22.543	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.012	0.002	21.188	0.006	0.006	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.008	0.007	23.535	0.002	0.002	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.861	-0.954	19.070	0.045	0.045	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.038	0.039	20.345	0.023	0.023	0.000	0.000	0.000	0.000
259	A	268	SER	0	0.016	0.012	21.287	0.035	0.035	0.000	0.000	0.000	0.000
260	A	269	VAL	0	0.052	0.026	21.957	0.005	0.005	0.000	0.000	0.000	0.000
261	A	270	SER	0	-0.089	-0.083	21.525	0.016	0.016	0.000	0.000	0.000	0.000
262	A	271	ILE	0	-0.009	0.019	23.486	0.008	0.008	0.000	0.000	0.000	0.000
263	A	272	THR	0	0.084	0.048	21.225	0.006	0.006	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.887	0.942	24.387	-0.146	-0.146	0.000	0.000	0.000	0.000
265	A	274	PRO	0	0.017	0.002	21.491	0.017	0.017	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.028	0.011	20.421	0.019	0.019	0.000	0.000	0.000	0.000
267	A	276	ASP	-1	-0.838	-0.915	20.650	0.227	0.227	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.027	0.023	15.903	0.035	0.035	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.030	0.012	15.003	0.010	0.010	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.908	0.932	16.108	-0.236	-0.236	0.000	0.000	0.000	0.000
271	A	280	GLU	-1	-0.748	-0.850	18.665	0.201	0.201	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.073	-0.014	14.850	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	282	PHE	0	-0.047	-0.025	10.289	0.095	0.095	0.000	0.000	0.000	0.000
274	A	283	THR	0	-0.051	-0.052	15.260	0.040	0.040	0.000	0.000	0.000	0.000
275	A	284	HIS	0	-0.022	0.010	18.825	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	285	LYS	1	0.833	0.860	21.496	-0.216	-0.216	0.000	0.000	0.000	0.000
277	A	286	GLY	0	0.022	0.045	21.551	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	287	SER	0	-0.163	-0.098	22.261	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	288	GLY	0	0.057	0.034	24.620	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	289	THR	0	-0.024	0.001	25.363	0.005	0.005	0.000	0.000	0.000	0.000
281	A	290	LEU	0	0.003	0.013	21.911	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	291	VAL	0	0.005	-0.013	25.528	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.898	0.968	21.475	-0.161	-0.161	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.969	1.005	27.243	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	294	GLY	0	-0.002	0.000	28.015	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	GLU	-1	-0.756	-0.869	28.191	0.037	0.037	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.997	0.994	31.342	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	297	VAL	0	-0.003	0.004	33.687	0.001	0.001	0.000	0.000	0.000	0.000
289	A	298	LEU	0	-0.027	0.003	36.115	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	299	ARG	1	0.942	0.969	39.087	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	300	ALA	0	0.028	0.000	41.533	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	301	THR	0	0.004	-0.005	43.389	0.003	0.003	0.000	0.000	0.000	0.000
293	A	302	SER	0	0.003	0.019	46.311	0.001	0.001	0.000	0.000	0.000	0.000
294	A	303	TRP	0	-0.001	-0.012	44.016	0.000	0.000	0.000	0.000	0.000	0.000
295	A	304	ASP	-1	-0.965	-0.987	44.762	0.013	0.013	0.000	0.000	0.000	0.000
296	A	305	GLU	-1	-0.901	-0.942	44.539	0.019	0.019	0.000	0.000	0.000	0.000
297	A	306	LEU	0	-0.043	-0.037	39.293	0.002	0.002	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.832	-0.919	37.758	0.007	0.007	0.000	0.000	0.000	0.000
299	A	308	LEU	0	0.028	-0.006	37.700	0.003	0.003	0.000	0.000	0.000	0.000
300	A	309	PRO	0	0.027	0.012	37.451	0.003	0.003	0.000	0.000	0.000	0.000
301	A	310	ARG	1	0.894	0.958	30.796	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	311	LEU	0	0.032	0.002	33.199	0.004	0.004	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.040	-0.016	33.793	0.005	0.005	0.000	0.000	0.000	0.000
304	A	313	SER	0	0.022	-0.009	30.294	0.003	0.003	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.052	-0.005	28.748	0.004	0.004	0.000	0.000	0.000	0.000
306	A	315	ILE	0	-0.101	-0.060	29.730	0.009	0.009	0.000	0.000	0.000	0.000
307	A	316	GLU	-1	-0.940	-0.963	29.291	0.024	0.024	0.000	0.000	0.000	0.000
308	A	317	SER	0	-0.022	0.002	24.780	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.071	-0.030	25.318	0.009	0.009	0.000	0.000	0.000	0.000
310	A	319	PHE	0	-0.086	-0.043	26.740	0.011	0.011	0.000	0.000	0.000	0.000
311	A	320	GLY	0	-0.035	-0.015	27.365	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	321	ARG	1	0.922	0.960	28.384	-0.069	-0.069	0.000	0.000	0.000	0.000
313	A	322	THR	0	0.113	0.067	31.197	0.002	0.002	0.000	0.000	0.000	0.000
314	A	323	LEU	0	-0.032	-0.017	33.860	0.003	0.003	0.000	0.000	0.000	0.000
315	A	324	VAL	0	-0.039	-0.021	36.790	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	325	PRO	0	0.034	-0.001	39.505	0.000	0.000	0.000	0.000	0.000	0.000
317	A	326	ASP	-1	-0.901	-0.952	41.746	0.020	0.020	0.000	0.000	0.000	0.000
318	A	327	TYR	0	-0.008	-0.021	39.509	0.000	0.000	0.000	0.000	0.000	0.000
319	A	328	PHE	0	0.031	-0.006	37.186	0.001	0.001	0.000	0.000	0.000	0.000
320	A	329	SER	0	0.025	0.038	43.129	0.000	0.000	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.059	-0.027	45.757	0.001	0.001	0.000	0.000	0.000	0.000
322	A	331	THR	0	0.008	0.000	41.909	0.001	0.001	0.000	0.000	0.000	0.000
323	A	332	LYS	1	0.823	0.925	45.324	-0.028	-0.028	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.031	-0.026	41.740	0.003	0.003	0.000	0.000	0.000	0.000
325	A	334	LEU	0	0.026	0.031	45.283	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	335	ARG	1	0.841	0.885	43.137	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	336	ALA	0	-0.004	0.011	40.107	0.003	0.003	0.000	0.000	0.000	0.000
328	A	337	TYR	0	-0.001	0.012	36.728	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	338	VAL	0	0.035	0.013	34.499	0.004	0.004	0.000	0.000	0.000	0.000
330	A	339	SER	0	-0.028	-0.029	30.398	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.857	-0.948	32.318	0.012	0.012	0.000	0.000	0.000	0.000
332	A	341	ASN	0	-0.020	0.001	28.457	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	342	TYR	0	-0.079	-0.039	31.155	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	343	ARG	1	0.743	0.841	23.273	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	344	ALA	0	-0.010	-0.014	27.910	0.010	0.010	0.000	0.000	0.000	0.000
336	A	345	ALA	0	0.028	0.010	30.099	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	346	VAL	0	-0.026	-0.012	32.945	0.007	0.007	0.000	0.000	0.000	0.000
338	A	347	ILE	0	-0.032	-0.013	35.509	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	348	LEU	0	0.043	0.017	38.651	0.003	0.003	0.000	0.000	0.000	0.000
340	A	349	THR	0	-0.001	-0.018	41.399	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.864	-0.945	44.117	0.042	0.042	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.935	-0.975	45.418	0.052	0.052	0.000	0.000	0.000	0.000
343	A	352	GLY	0	0.080	0.018	47.880	0.002	0.002	0.000	0.000	0.000	0.000
344	A	353	MET	0	-0.055	-0.031	50.701	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	354	LEU	0	0.000	0.009	54.236	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.004	0.000	56.169	0.000	0.000	0.000	0.000	0.000	0.000
347	A	356	ALA	0	-0.013	-0.017	53.281	0.000	0.000	0.000	0.000	0.000	0.000
348	A	357	SER	0	0.002	0.036	51.859	0.001	0.001	0.000	0.000	0.000	0.000
349	A	358	ALA	0	-0.024	-0.019	51.559	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	LEU	0	-0.029	-0.011	46.779	0.001	0.001	0.000	0.000	0.000	0.000
351	A	360	ILE	0	0.030	0.028	43.641	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	361	TYR	0	-0.043	-0.042	40.082	0.005	0.005	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.010	0.004	34.518	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	363	ASP	-1	-0.773	-0.823	37.948	0.055	0.055	0.000	0.000	0.000	0.000
355	A	364	LYS	1	0.767	0.867	34.538	-0.055	-0.055	0.000	0.000	0.000	0.000
356	A	365	PHE	0	-0.002	0.002	28.410	0.001	0.001	0.000	0.000	0.000	0.000
357	A	366	ALA	0	-0.008	-0.007	29.656	0.002	0.002	0.000	0.000	0.000	0.000
358	A	367	VAL	0	0.024	0.016	25.128	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	368	LEU	0	0.036	0.043	23.868	0.006	0.006	0.000	0.000	0.000	0.000
360	A	369	ASP	-1	-0.826	-0.933	18.770	0.163	0.163	0.000	0.000	0.000	0.000
361	A	370	ASP	-1	-0.963	-0.952	19.228	0.098	0.098	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.066	0.003	20.254	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	372	GLN	0	-0.059	-0.020	22.095	0.008	0.008	0.000	0.000	0.000	0.000
364	A	373	GLY	0	0.059	0.023	19.040	0.018	0.018	0.000	0.000	0.000	0.000
365	A	374	GLU	-1	-0.833	-0.898	19.904	0.087	0.087	0.000	0.000	0.000	0.000
366	A	375	GLY	0	-0.015	-0.009	22.221	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	376	LEU	0	0.025	0.015	24.623	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	377	GLY	0	0.013	-0.013	26.175	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	378	ARG	1	0.856	0.900	23.625	-0.199	-0.199	0.000	0.000	0.000	0.000
370	A	379	ALA	0	0.038	0.027	28.614	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	380	VAL	0	0.028	0.012	30.865	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	381	TRP	0	0.000	-0.020	31.786	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	382	ASN	0	-0.049	-0.038	31.518	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	383	VAL	0	0.007	0.015	34.377	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	384	MET	0	-0.031	0.004	35.422	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	385	ARG	1	0.779	0.879	34.018	-0.098	-0.098	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.962	-0.974	39.131	0.053	0.053	0.000	0.000	0.000	0.000
378	A	387	GLU	-1	-0.828	-0.887	41.262	0.037	0.037	0.000	0.000	0.000	0.000
379	A	388	THR	0	-0.072	-0.055	41.433	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	389	PRO	0	-0.005	0.000	42.111	0.004	0.004	0.000	0.000	0.000	0.000
381	A	390	GLN	0	-0.048	-0.021	44.127	0.002	0.002	0.000	0.000	0.000	0.000
382	A	391	LEU	0	-0.035	-0.023	38.027	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	392	PHE	0	0.059	0.031	41.118	0.005	0.005	0.000	0.000	0.000	0.000
384	A	393	TRP	0	-0.004	0.001	33.802	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	394	ARG	1	0.936	0.955	37.187	-0.060	-0.060	0.000	0.000	0.000	0.000
386	A	395	SER	0	-0.011	-0.028	31.684	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	396	ARG	1	0.943	0.973	31.364	-0.076	-0.076	0.000	0.000	0.000	0.000
388	A	397	HIS	0	0.091	0.039	31.409	0.009	0.009	0.000	0.000	0.000	0.000
389	A	398	ASN	0	-0.043	-0.026	26.500	0.003	0.003	0.000	0.000	0.000	0.000
390	A	399	ASN	0	-0.036	-0.019	26.076	0.006	0.006	0.000	0.000	0.000	0.000
391	A	400	GLN	0	0.037	0.017	20.839	0.020	0.020	0.000	0.000	0.000	0.000
392	A	401	VAL	0	0.007	0.010	24.234	0.012	0.012	0.000	0.000	0.000	0.000
393	A	402	ASN	0	0.051	0.024	25.960	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	403	ILE	0	0.004	0.013	23.034	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	404	PHE	0	-0.022	-0.003	26.655	0.002	0.002	0.000	0.000	0.000	0.000
396	A	405	TYR	0	0.013	-0.001	28.187	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	406	TYR	0	-0.002	-0.008	30.193	0.002	0.002	0.000	0.000	0.000	0.000
398	A	407	ALA	0	-0.062	-0.010	29.825	0.000	0.000	0.000	0.000	0.000	0.000
399	A	408	GLU	-1	-0.766	-0.863	31.934	0.102	0.102	0.000	0.000	0.000	0.000
400	A	409	SER	0	-0.106	-0.045	34.490	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	410	ASP	-1	-0.855	-0.916	36.481	0.090	0.090	0.000	0.000	0.000	0.000
402	A	411	GLY	0	-0.017	0.001	39.343	0.000	0.000	0.000	0.000	0.000	0.000
403	A	412	CYM	-1	-0.784	-0.843	36.593	0.118	0.118	0.000	0.000	0.000	0.000
404	A	413	ILE	0	0.013	0.019	38.669	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	414	LYN	0	0.004	0.000	32.662	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	415	GLN	0	0.026	0.003	37.756	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	416	GLU	-1	-0.933	-0.960	36.586	0.089	0.089	0.000	0.000	0.000	0.000
408	A	417	LYS	1	0.894	0.952	35.988	-0.061	-0.061	0.000	0.000	0.000	0.000
409	A	418	TRP	0	-0.082	-0.062	35.401	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	419	LYS	1	0.721	0.811	32.963	-0.121	-0.121	0.000	0.000	0.000	0.000
411	A	420	VAL	0	-0.015	-0.014	36.192	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	421	PHE	0	0.035	0.011	32.480	0.007	0.007	0.000	0.000	0.000	0.000
413	A	422	TRP	0	0.041	0.013	38.343	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	423	TYR	0	-0.004	-0.011	38.676	0.003	0.003	0.000	0.000	0.000	0.000
415	A	424	GLY	0	0.101	0.049	41.240	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	425	LEU	0	-0.018	0.004	44.370	0.001	0.001	0.000	0.000	0.000	0.000
417	A	426	GLU	-1	-0.826	-0.929	46.848	0.062	0.062	0.000	0.000	0.000	0.000
418	A	427	ASN	0	-0.016	-0.022	50.034	0.003	0.003	0.000	0.000	0.000	0.000
419	A	428	PHE	0	0.033	0.016	51.208	0.001	0.001	0.000	0.000	0.000	0.000
420	A	429	GLU	-1	-0.874	-0.936	52.903	0.051	0.051	0.000	0.000	0.000	0.000
421	A	430	GLN	0	-0.048	-0.032	53.475	0.000	0.000	0.000	0.000	0.000	0.000
422	A	431	ILE	0	0.048	0.045	47.404	0.000	0.000	0.000	0.000	0.000	0.000
423	A	432	GLN	0	-0.066	-0.034	49.970	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	433	HIS	0	-0.005	0.000	50.904	0.001	0.001	0.000	0.000	0.000	0.000
425	A	434	CYS	0	-0.001	-0.003	49.637	0.000	0.000	0.000	0.000	0.000	0.000
426	A	435	VAL	0	0.030	0.006	45.052	0.001	0.001	0.000	0.000	0.000	0.000
427	A	436	ALA	0	-0.034	-0.013	46.542	0.002	0.002	0.000	0.000	0.000	0.000
428	A	437	HIS	0	-0.033	0.003	48.622	0.000	0.000	0.000	0.000	0.000	0.000
429	A	438	CYS	0	0.078	0.044	43.882	0.000	0.000	0.000	0.000	0.000	0.000
430	A	439	ALA	0	-0.038	-0.005	44.109	0.002	0.002	0.000	0.000	0.000	0.000
431	A	440	THR	0	-0.030	-0.033	45.147	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	441	ARG	1	0.895	0.960	47.021	-0.045	-0.045	0.000	0.000	0.000	0.000
433	A	442	GLN	0	0.076	0.015	40.735	0.000	0.000	0.000	0.000	0.000	0.000
434	A	443	PRO	0	-0.100	-0.040	42.568	0.001	0.001	0.000	0.000	0.000	0.000
435	A	444	THR	0	-0.030	-0.016	43.936	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	445	LEU	0	-0.019	0.014	42.208	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	446	LEU	0	-0.082	-0.035	36.758	0.000	0.000	0.000	0.000	0.000	0.000
438	A	447	GLY	0	-0.023	0.015	41.492	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)