FMO DATABASE

FMODB ID: 899VY

Calculation Name: 5XWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q482G5

Base Structure: X-ray

Registration Date: 2023-09-21

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	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7384357.068878
FMO2-HF: Nuclear repulsion	7220516.517113
FMO2-HF: Total energy	-163840.551765
FMO2-MP2: Total energy	-164312.75001

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:MET)

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

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.
-6.921	-0.899	0.876	-2.855	-4.042	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.001

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	GLN	0	-0.059	-0.052	3.815	-2.702	-0.354	-0.013	-1.179	-1.155	0.006
4	A	4	LEU	0	0.003	0.017	6.676	0.433	0.433	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.021	-0.013	9.654	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.044	-0.007	13.200	0.111	0.111	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.019	-0.013	15.874	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.001	-0.005	19.388	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.024	0.040	19.760	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.014	-0.009	23.792	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.862	0.915	26.897	0.246	0.246	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.054	0.040	22.841	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.014	-0.039	26.888	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.007	0.009	27.991	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.830	-0.901	28.203	-0.182	-0.182	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.001	0.012	22.165	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.000	-0.012	24.544	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.033	-0.007	22.118	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.048	0.034	19.755	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.066	0.032	23.067	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.006	-0.008	22.798	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.923	0.951	18.401	0.067	0.067	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.043	-0.020	22.821	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.058	0.019	25.758	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.021	0.015	24.982	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.003	-0.021	23.817	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.860	0.931	27.724	0.062	0.062	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.038	0.022	30.514	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.015	-0.010	27.359	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.001	31.445	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.006	-0.008	33.270	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.019	0.007	34.799	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.008	-0.010	34.673	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.007	0.005	36.672	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.043	-0.004	39.363	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.029	0.021	41.394	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.002	-0.011	43.903	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.006	-0.004	39.923	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.023	0.013	36.293	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.862	0.937	35.101	0.072	0.072	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.025	-0.013	30.418	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.047	0.007	30.942	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.035	-0.021	26.377	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.007	0.001	25.658	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.029	-0.011	19.059	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.042	0.029	19.557	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.004	-0.014	17.005	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.879	-0.951	14.662	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.829	-0.911	17.929	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.017	0.012	20.053	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.021	0.010	19.680	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.002	0.002	18.689	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.027	0.013	23.693	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.040	0.015	25.090	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.009	0.014	24.382	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.016	0.017	27.690	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.038	0.009	29.571	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.907	0.963	28.573	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.088	-0.053	30.764	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.062	-0.030	33.308	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.022	0.005	35.857	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.037	-0.003	34.682	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.915	-0.948	35.368	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.044	-0.060	29.637	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.043	-0.018	33.602	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.026	-0.014	26.696	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.015	-0.029	30.292	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.882	-0.939	28.079	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.024	-0.018	24.001	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.016	0.012	24.079	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.047	-0.020	24.328	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.816	-0.888	26.627	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.042	-0.014	29.713	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.004	0.007	31.642	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.004	-0.013	33.545	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.037	-0.015	36.231	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.015	-0.002	39.174	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.069	-0.065	39.812	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.023	-0.004	41.613	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.008	0.002	42.486	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.031	-0.014	40.105	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.032	0.015	35.408	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.004	-0.005	40.311	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.010	0.023	38.536	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.946	0.962	40.580	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.935	0.966	37.360	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.031	0.013	37.901	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.034	0.000	33.635	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.907	-0.950	28.380	0.138	0.138	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.037	-0.017	29.002	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.058	0.023	19.210	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.015	-0.007	23.923	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.031	0.021	19.805	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.013	-0.018	16.011	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.024	0.014	19.181	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.012	-0.010	21.546	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.061	-0.045	23.591	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.040	0.029	25.137	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.004	0.008	25.895	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.898	0.924	26.518	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.022	-0.003	29.326	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.025	0.013	28.720	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	CYS	0	0.000	0.002	31.769	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.005	0.006	33.459	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.035	0.011	35.449	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.055	-0.011	32.811	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.004	-0.010	37.106	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.014	0.016	39.375	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.049	-0.029	39.348	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.936	-0.958	41.548	0.030	0.030	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.018	-0.012	40.743	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.884	-0.937	39.119	0.067	0.067	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.001	-0.016	34.647	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.004	0.013	30.901	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.019	29.110	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.012	-0.009	26.070	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.023	-0.004	22.977	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.899	-0.930	16.158	0.221	0.221	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.029	-0.004	17.640	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.861	0.925	15.431	-0.281	-0.281	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.084	-0.027	19.025	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.845	0.906	22.021	-0.217	-0.217	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.835	-0.887	19.665	0.287	0.287	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.813	0.888	19.649	-0.121	-0.121	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.021	0.025	25.046	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.035	-0.029	28.842	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.053	0.027	31.139	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.030	0.024	34.138	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.014	-0.007	32.299	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.004	0.005	34.451	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.887	-0.934	36.983	0.031	0.031	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.018	0.000	38.681	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.040	-0.034	36.296	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.023	-0.006	40.451	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.027	-0.028	42.921	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.024	0.013	41.565	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.844	-0.912	45.225	0.029	0.029	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.014	0.017	40.933	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.853	-0.910	42.234	0.056	0.056	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.010	-0.019	36.213	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.938	-0.960	37.744	0.082	0.082	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.031	-0.059	33.287	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.020	0.014	32.580	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.870	-0.912	27.963	0.194	0.194	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.011	0.005	28.706	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.864	0.911	32.113	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.786	-0.868	32.976	0.077	0.077	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.017	-0.001	27.219	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.033	0.020	26.524	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.010	-0.017	27.827	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.015	-0.023	29.597	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.864	0.937	33.074	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.014	-0.012	34.044	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.812	0.894	37.864	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.016	0.000	41.277	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.791	0.886	42.102	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.014	0.014	44.722	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.000	0.010	41.511	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.090	-0.051	46.242	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.025	-0.001	46.997	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.048	-0.030	48.017	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.002	-0.009	48.780	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.015	0.022	42.724	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.000	-0.002	45.555	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.018	-0.003	39.043	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.729	-0.855	39.014	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.021	-0.019	37.263	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.034	-0.012	36.323	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.002	-0.009	30.625	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.046	-0.034	29.806	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.081	0.028	31.778	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.045	-0.030	26.091	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.016	-0.007	30.987	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.063	0.050	33.524	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	-0.024	31.690	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.025	-0.011	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.044	0.023	34.794	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.036	-0.023	37.702	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.006	-0.005	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.019	0.035	37.635	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.025	0.017	40.211	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.014	-0.013	42.085	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.033	-0.006	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.030	0.016	43.765	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.769	-0.879	46.904	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.014	0.018	49.650	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.004	-0.002	49.704	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.004	0.004	45.205	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.036	-0.012	48.295	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.003	0.001	41.720	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.912	-0.956	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.063	-0.041	40.533	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.904	-0.958	43.048	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.039	-0.012	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.868	-0.918	38.872	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.053	-0.017	36.755	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.004	-0.013	32.223	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.049	-0.037	29.402	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.918	0.961	32.321	0.039	0.039	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.087	0.052	31.370	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.001	0.000	27.116	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.051	0.025	31.839	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.801	-0.878	35.414	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.025	-0.020	29.780	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.032	-0.009	33.671	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.029	0.010	34.995	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.815	-0.864	36.463	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.036	-0.023	33.078	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.020	-0.006	36.686	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.915	0.967	39.373	0.052	0.052	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.815	0.889	37.481	0.070	0.070	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.015	-0.001	36.172	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.023	-0.015	41.242	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.019	0.025	42.426	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.046	-0.021	43.248	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.004	-0.003	42.808	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.061	-0.027	45.241	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.029	0.007	41.457	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.016	-0.004	45.058	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.840	-0.929	44.542	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.089	-0.094	38.644	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.881	0.951	42.383	0.029	0.029	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.042	0.024	45.123	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.019	-0.012	40.444	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.000	0.009	45.543	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.016	0.005	44.500	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.038	-0.015	47.583	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.088	0.044	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.738	0.850	49.061	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.052	-0.028	46.448	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.047	0.016	45.369	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.031	-0.036	39.650	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.060	-0.024	43.013	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.031	-0.012	40.786	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.017	-0.007	38.440	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.905	-0.966	39.951	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.924	0.969	35.881	0.088	0.088	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.015	-0.021	32.086	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.048	-0.010	31.092	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.029	-0.006	27.050	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.784	-0.858	28.825	-0.123	-0.123	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.040	0.024	25.337	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.874	-0.933	21.761	-0.197	-0.197	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.041	0.009	24.109	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.037	-0.053	21.625	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.100	-0.050	20.018	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.024	0.016	21.079	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.034	-0.020	22.054	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.059	0.024	18.349	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.049	0.013	19.023	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.007	0.006	23.385	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.044	0.015	23.592	0.012	0.012	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.002	-0.008	22.530	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.010	0.000	24.590	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.006	27.981	0.014	0.014	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.031	-0.017	24.719	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.811	0.885	26.565	0.349	0.349	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.040	0.059	28.580	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.085	-0.059	30.556	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.941	-0.981	32.073	-0.161	-0.161	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.001	-0.002	26.386	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.012	0.019	29.747	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.018	-0.003	25.541	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.039	-0.047	27.923	0.026	0.026	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.048	0.013	27.469	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.031	-0.010	28.120	0.009	0.009	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.073	0.044	30.466	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.814	0.893	34.099	0.094	0.094	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.021	-0.015	37.204	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.009	-0.006	31.860	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.000	0.000	34.130	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.049	-0.048	27.384	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.049	0.018	30.179	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.778	-0.884	24.809	-0.175	-0.175	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.801	0.904	28.290	0.096	0.096	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.015	-0.017	30.812	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.019	-0.011	25.548	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.010	-0.002	29.514	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.810	-0.905	31.598	-0.129	-0.129	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.057	-0.034	30.352	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.010	0.002	27.711	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.927	-0.962	31.723	-0.134	-0.134	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.780	0.859	35.242	0.126	0.126	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.047	-0.011	29.389	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.010	0.014	34.521	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.011	0.001	32.454	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.821	-0.893	34.525	-0.132	-0.132	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.013	-0.004	31.771	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.058	-0.033	35.358	0.014	0.014	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.007	0.000	31.338	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.922	0.947	35.813	0.153	0.153	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.844	-0.939	36.621	-0.095	-0.095	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.895	-0.957	33.555	-0.103	-0.103	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.010	0.015	31.688	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.004	0.004	29.858	0.010	0.010	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.001	0.015	31.135	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.015	0.010	28.919	0.009	0.009	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.024	-0.022	32.311	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.007	0.021	32.242	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.810	0.904	32.923	0.170	0.170	0.000	0.000	0.000	0.000
301	A	301	PRO	0	-0.023	-0.004	33.536	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.027	0.013	29.737	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.037	-0.022	33.825	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.023	-0.008	32.831	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.018	0.003	32.339	0.012	0.012	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.775	-0.856	33.491	-0.123	-0.123	0.000	0.000	0.000	0.000
307	A	307	MET	0	0.050	0.053	33.503	0.008	0.008	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.828	-0.898	33.032	-0.097	-0.097	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.004	-0.008	29.351	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.068	-0.028	29.490	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	HIS	0	0.010	0.002	30.511	0.005	0.005	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.023	0.009	27.816	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.028	0.023	24.965	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.764	-0.885	20.811	-0.196	-0.196	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.052	0.028	21.842	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.002	0.000	23.909	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	317	MET	0	-0.051	-0.017	17.111	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	THR	0	0.023	-0.008	21.303	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.004	0.013	22.236	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.017	0.005	22.221	0.006	0.006	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.026	-0.031	18.953	0.014	0.014	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.002	-0.020	22.391	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.013	-0.006	25.340	0.012	0.012	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.050	-0.017	21.597	0.011	0.011	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.029	-0.026	23.129	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.016	0.018	28.459	0.014	0.014	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.013	-0.013	31.427	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.007	-0.008	34.044	0.010	0.010	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.014	-0.016	31.699	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.010	0.001	29.432	0.010	0.010	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.043	-0.010	30.501	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.015	0.016	26.278	0.006	0.006	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.826	0.850	30.141	0.110	0.110	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.026	-0.021	31.715	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.058	0.032	25.811	0.006	0.006	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.012	-0.005	26.741	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	337	ASN	0	0.001	-0.004	24.945	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	338	TRP	0	0.007	-0.024	22.650	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.793	0.864	21.918	0.084	0.084	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.052	-0.013	23.156	0.015	0.015	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.813	0.925	18.942	0.127	0.127	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.835	-0.911	15.162	0.181	0.181	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.006	0.016	14.484	0.052	0.052	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.764	-0.870	16.933	-0.118	-0.118	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.857	0.861	16.410	0.201	0.201	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.079	-0.016	19.422	-0.036	-0.036	0.000	0.000	0.000	0.000
347	A	347	ASN	0	-0.036	-0.041	19.654	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.010	0.033	15.623	-0.028	-0.028	0.000	0.000	0.000	0.000
349	A	349	MET	0	-0.002	-0.009	17.151	-0.076	-0.076	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.007	0.005	19.027	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.045	-0.023	15.865	0.005	0.005	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.750	-0.846	13.176	-0.753	-0.753	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.002	-0.004	16.510	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.782	0.878	20.028	0.216	0.216	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.780	0.891	11.669	0.845	0.845	0.000	0.000	0.000	0.000
356	A	356	VAL	0	0.022	0.018	17.675	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.053	-0.029	19.865	0.024	0.024	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.002	0.010	22.837	0.029	0.029	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.898	-0.936	24.513	-0.167	-0.167	0.000	0.000	0.000	0.000
360	A	360	VAL	0	0.004	-0.008	23.329	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.024	-0.001	26.392	0.013	0.013	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.755	-0.862	23.553	-0.166	-0.166	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.012	0.014	27.603	0.013	0.013	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.855	0.913	28.761	0.039	0.039	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.832	-0.918	28.919	-0.067	-0.067	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.008	0.016	29.847	0.002	0.002	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.021	0.015	23.687	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.038	-0.028	28.107	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.019	0.005	24.883	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.024	0.006	28.108	0.008	0.008	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.013	0.032	27.117	-0.012	-0.012	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.032	0.006	24.976	0.019	0.019	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.929	0.952	28.283	0.227	0.227	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.001	-0.010	27.027	0.006	0.006	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.033	0.027	22.023	0.008	0.008	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.894	0.949	20.340	0.337	0.337	0.000	0.000	0.000	0.000
377	A	377	HIS	0	-0.042	-0.042	14.642	-0.060	-0.060	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.004	-0.003	14.843	0.038	0.038	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.886	-0.926	8.668	-1.712	-1.712	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.040	-0.026	11.023	0.149	0.149	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.864	-0.930	8.152	-1.576	-1.576	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.008	-0.027	7.337	0.356	0.356	0.000	0.000	0.000	0.000
383	A	383	TYR	0	-0.100	-0.070	9.519	0.207	0.207	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.006	-0.003	7.689	0.358	0.358	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.755	-0.848	9.278	-0.212	-0.212	0.000	0.000	0.000	0.000
386	A	386	HIS	0	0.040	0.013	11.053	-0.157	-0.157	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.856	0.905	12.002	0.214	0.214	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.032	0.040	12.633	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.020	0.004	9.784	-0.043	-0.043	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.037	0.000	11.798	0.012	0.012	0.000	0.000	0.000	0.000
391	A	391	CYS	0	-0.047	-0.001	14.691	0.048	0.048	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.036	0.008	14.441	0.043	0.043	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.015	-0.009	14.678	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	394	LEU	0	0.016	0.008	16.032	0.022	0.022	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.039	0.021	18.039	0.046	0.046	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.007	0.020	17.983	0.031	0.031	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.004	0.015	19.988	0.033	0.033	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.032	-0.015	22.159	0.048	0.048	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.927	-0.965	24.611	-0.328	-0.328	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.085	-0.054	19.606	0.009	0.009	0.000	0.000	0.000	0.000
401	A	401	PRO	0	0.005	0.004	16.990	-0.011	-0.011	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.029	0.009	14.256	0.024	0.024	0.000	0.000	0.000	0.000
403	A	403	THR	0	0.054	0.028	9.258	0.003	0.003	0.000	0.000	0.000	0.000
404	A	404	ILE	0	-0.019	0.000	8.552	0.108	0.108	0.000	0.000	0.000	0.000
405	A	405	ASN	0	0.057	0.019	5.163	-0.782	-0.782	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.863	-0.938	2.614	-6.757	-3.719	0.878	-1.619	-2.298	-0.020
407	A	407	PRO	0	0.039	0.026	3.982	0.959	1.235	0.000	-0.011	-0.264	0.000
408	A	408	LYS	1	0.878	0.920	3.559	2.521	2.881	0.011	-0.046	-0.325	0.000
409	A	409	CYS	0	-0.028	0.011	5.483	0.700	0.700	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.013	-0.026	7.174	0.316	0.316	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.055	-0.030	7.741	0.169	0.169	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.914	0.937	9.638	0.118	0.118	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.103	-0.059	12.072	0.054	0.054	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.019	0.001	13.431	0.045	0.045	0.000	0.000	0.000	0.000
415	A	415	PRO	0	0.030	0.015	11.822	-0.083	-0.083	0.000	0.000	0.000	0.000
416	A	416	ASP	-1	-0.852	-0.896	12.631	-0.479	-0.479	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.037	-0.012	13.478	0.037	0.037	0.000	0.000	0.000	0.000
418	A	418	PHE	0	0.051	-0.012	9.785	0.032	0.032	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.822	-0.895	14.493	-0.408	-0.408	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.825	0.892	16.815	0.417	0.417	0.000	0.000	0.000	0.000
421	A	421	LEU	0	0.005	-0.001	16.776	0.032	0.032	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.031	-0.014	18.037	0.031	0.031	0.000	0.000	0.000	0.000
423	A	423	GLN	0	-0.057	-0.031	19.850	0.053	0.053	0.000	0.000	0.000	0.000
424	A	424	VAL	0	-0.022	0.010	22.646	0.031	0.031	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.019	-0.005	21.536	0.003	0.003	0.000	0.000	0.000	0.000
426	A	426	CYS	0	-0.060	-0.027	23.874	0.013	0.013	0.000	0.000	0.000	0.000

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