FMO DATABASE

FMODB ID: 6N1LZ

Calculation Name: 1VL4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VL4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZI6

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7507600.80876
FMO2-HF: Nuclear repulsion	7338385.029733
FMO2-HF: Total energy	-169215.779027
FMO2-MP2: Total energy	-169706.720024

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-19.837	-10.294	6.106	-7.46	-8.19	-0.047

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.014

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	4	GLU	-1	-0.759	-0.890	3.857	-2.145	-0.414	-0.005	-0.760	-0.967	0.003
4	A	5	GLU	-1	-0.882	-0.937	2.326	-18.501	-13.023	5.701	-5.746	-5.432	-0.055
5	A	6	PHE	0	-0.050	-0.035	3.754	0.365	0.890	0.002	-0.221	-0.306	0.001
6	A	7	LYS	1	0.799	0.880	5.615	-1.066	-1.066	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.847	-0.923	7.381	-0.135	-0.135	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.762	0.866	7.930	1.138	1.138	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.010	0.000	9.636	0.120	0.120	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.033	0.005	11.472	0.033	0.033	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.068	-0.033	12.577	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.048	-0.023	12.563	0.025	0.025	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.013	0.011	15.698	0.027	0.027	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.945	0.974	15.403	0.071	0.071	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.730	0.876	17.319	0.374	0.374	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.036	-0.034	18.615	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.033	0.007	21.756	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.080	-0.042	19.696	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.791	-0.853	20.232	0.076	0.076	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.058	-0.047	14.844	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.009	0.014	16.366	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.051	-0.018	10.285	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.000	-0.005	13.746	0.082	0.082	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.024	0.004	7.116	-0.106	-0.106	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.005	-0.016	11.951	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.911	-0.956	9.208	2.202	2.202	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.038	-0.035	12.934	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.811	0.866	15.131	-0.424	-0.424	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.829	-0.897	17.408	0.387	0.387	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.029	0.015	21.033	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.036	-0.021	24.062	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.021	-0.022	27.333	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.815	0.884	30.634	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.022	-0.003	34.169	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.040	0.021	37.519	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.018	-0.027	40.013	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.030	0.014	41.450	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.896	-0.934	39.764	0.078	0.078	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.054	-0.034	32.226	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.828	-0.890	35.274	0.100	0.100	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.027	0.021	29.316	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.004	-0.001	25.638	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.058	-0.037	23.111	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.821	-0.873	21.437	0.325	0.325	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.003	0.002	18.833	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.041	0.022	15.180	0.041	0.041	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.846	0.941	14.220	-0.466	-0.466	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.059	0.028	6.537	0.020	0.020	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.060	-0.039	11.517	-0.254	-0.254	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.037	0.027	8.265	0.187	0.187	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.828	-0.888	11.633	0.113	0.113	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.009	-0.009	10.754	0.067	0.067	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.880	0.941	14.319	-0.259	-0.259	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.056	0.032	17.132	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.023	-0.003	19.265	0.007	0.007	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.866	0.915	22.724	0.027	0.027	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.848	-0.914	25.582	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.064	0.044	28.166	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.794	0.912	27.224	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.014	-0.012	22.662	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.025	0.038	22.035	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.033	-0.040	18.781	0.023	0.023	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.043	0.023	13.000	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.828	0.890	14.569	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.026	0.025	9.546	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.013	-0.010	11.093	0.180	0.180	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.005	-0.002	7.049	0.080	0.080	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.011	0.021	2.965	-1.661	-0.110	0.408	-0.677	-1.282	0.004
69	A	70	GLU	-1	-0.808	-0.896	4.077	-3.641	-3.383	0.000	-0.056	-0.203	0.000
70	A	71	ASN	0	-0.051	-0.048	6.621	0.619	0.619	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.074	0.039	6.621	0.262	0.262	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.747	-0.871	9.080	-0.448	-0.448	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.874	0.932	12.312	0.776	0.776	0.000	0.000	0.000	0.000
74	A	75	CYS	0	-0.020	-0.001	10.425	0.111	0.111	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.026	0.017	12.959	0.088	0.088	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.795	-0.902	14.655	-0.235	-0.235	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.911	-0.937	16.577	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.016	-0.005	16.395	0.040	0.040	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.030	-0.015	18.255	0.032	0.032	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.006	0.007	20.601	0.025	0.025	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.044	-0.046	20.661	0.031	0.031	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.017	-0.009	23.004	0.020	0.020	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.084	-0.033	25.233	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.058	-0.014	25.986	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.814	0.881	28.709	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.797	-0.860	29.217	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.013	-0.010	32.173	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.831	-0.921	34.251	0.019	0.019	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.886	-0.955	32.221	0.048	0.048	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.763	0.869	31.259	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.776	-0.864	27.049	0.111	0.111	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.059	-0.058	26.186	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.014	0.000	20.130	0.015	0.015	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.050	0.012	23.026	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.912	-0.951	22.305	0.178	0.178	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.003	0.010	21.790	0.030	0.030	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.042	-0.026	22.422	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.878	0.955	24.493	-0.216	-0.216	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.925	-0.958	24.954	0.272	0.272	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.046	-0.047	22.766	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.835	0.898	25.921	-0.248	-0.248	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.835	-0.915	24.495	0.463	0.463	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.103	-0.041	24.929	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.895	-0.925	24.715	0.366	0.366	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.036	-0.037	21.863	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.102	-0.078	18.707	0.021	0.021	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.002	0.010	22.575	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.037	0.016	21.927	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.798	0.866	22.581	-0.275	-0.275	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.051	0.026	24.621	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.861	-0.908	18.773	0.597	0.597	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.827	0.918	21.662	-0.461	-0.461	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.006	0.035	24.998	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.051	-0.072	26.524	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.036	-0.005	26.938	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.885	0.928	28.581	-0.138	-0.138	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.796	-0.859	31.037	0.195	0.195	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.832	0.915	24.597	-0.322	-0.322	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.029	-0.013	31.217	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.818	-0.892	33.559	0.119	0.119	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.008	0.008	33.305	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.040	0.025	34.731	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.887	0.925	36.621	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.814	0.906	39.418	-0.111	-0.111	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.050	0.043	39.208	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.031	-0.018	40.764	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.835	-0.909	42.477	0.092	0.092	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.045	-0.051	44.234	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.022	0.006	44.601	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.012	-0.023	46.491	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.917	0.976	48.415	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.787	-0.854	50.781	0.066	0.066	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.902	-0.952	53.432	0.054	0.054	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.840	0.891	55.644	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.005	0.007	49.140	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.069	-0.045	51.685	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.047	-0.012	47.483	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.029	0.013	42.780	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.025	0.012	43.064	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.054	-0.036	37.153	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.012	0.023	36.805	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.030	-0.022	32.313	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.008	-0.034	28.106	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.841	0.893	23.230	-0.319	-0.319	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.779	-0.835	24.705	0.316	0.316	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.042	-0.030	20.214	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.044	0.029	17.251	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.029	-0.025	16.999	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.866	0.932	10.151	-1.762	-1.762	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.859	0.921	14.295	-0.611	-0.611	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.028	0.013	9.479	0.033	0.033	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.051	-0.017	13.653	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.001	-0.005	11.405	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.033	-0.054	14.840	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.026	-0.051	16.018	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.026	0.009	17.865	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.004	-0.004	18.582	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.024	0.004	18.153	0.035	0.035	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.842	-0.919	13.082	1.093	1.093	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.022	0.016	15.880	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.858	-0.931	12.699	1.380	1.380	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.027	0.011	15.610	-0.130	-0.130	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.034	0.026	14.433	0.268	0.268	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.053	-0.003	17.943	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.739	-0.893	20.081	0.498	0.498	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.023	0.013	22.613	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.017	-0.005	25.834	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.006	-0.012	28.599	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.010	0.001	31.487	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.014	0.003	34.529	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.025	0.014	37.247	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	MET	0	0.001	0.000	40.428	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.006	-0.001	43.031	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.002	-0.015	46.532	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.014	0.015	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.832	0.899	53.191	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.754	-0.859	56.638	0.054	0.054	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.066	-0.038	58.503	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.018	-0.009	56.551	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.037	-0.028	52.851	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.799	0.885	52.823	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.011	-0.003	47.204	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.030	0.023	47.541	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.072	-0.039	42.130	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	TRP	0	0.055	0.015	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.041	0.009	36.450	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.809	-0.881	36.502	0.151	0.151	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.004	-0.001	31.092	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.018	-0.014	31.207	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.867	0.937	25.439	-0.342	-0.342	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.015	-0.034	27.557	0.030	0.030	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.004	-0.005	28.367	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.800	-0.870	31.400	0.231	0.231	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.834	-0.912	32.948	0.210	0.210	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.005	-0.002	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.001	-0.003	36.067	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.004	-0.017	36.824	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.876	-0.933	39.487	0.106	0.106	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.752	-0.857	43.022	0.106	0.106	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.062	-0.020	37.588	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.013	-0.002	41.929	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.768	0.860	43.595	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.881	0.924	42.260	-0.130	-0.130	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.040	-0.008	43.554	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.003	0.000	45.666	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.843	-0.926	48.980	0.090	0.090	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.825	-0.864	46.706	0.094	0.094	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.015	0.018	49.251	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.032	-0.033	50.989	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.064	-0.020	52.676	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.030	0.030	51.800	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.029	0.004	55.732	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.019	-0.004	58.246	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.065	-0.055	57.546	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.844	0.915	60.096	-0.053	-0.053	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.024	0.000	59.497	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.008	0.005	59.710	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	PRO	0	-0.020	-0.015	62.706	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.007	0.008	61.706	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.025	-0.013	61.732	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.788	0.878	60.928	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.011	-0.028	59.928	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.055	0.038	59.268	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.031	-0.013	53.385	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.025	0.027	52.650	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.030	-0.006	48.105	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.755	0.813	46.554	-0.101	-0.101	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.011	-0.025	43.818	0.004	0.004	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.025	-0.044	42.167	0.005	0.005	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.028	0.028	42.729	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.001	-0.009	44.282	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.059	-0.018	38.381	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.874	-0.925	39.131	0.146	0.146	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.001	-0.008	40.373	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	MET	0	-0.051	-0.031	39.917	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.843	-0.921	34.819	0.181	0.181	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.053	-0.003	38.257	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.056	0.013	40.726	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.009	0.012	34.021	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.040	-0.020	36.680	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	MET	0	-0.009	0.022	37.809	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.053	0.043	37.372	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.021	0.036	34.657	0.004	0.004	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.076	0.027	36.349	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.832	-0.898	32.327	0.120	0.120	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.044	-0.041	36.305	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.028	0.033	38.740	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.081	-0.059	37.489	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.787	0.879	35.005	-0.113	-0.113	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.042	-0.007	40.868	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.016	-0.008	39.099	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.027	-0.014	41.850	0.004	0.004	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.018	0.032	43.826	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.005	-0.011	42.923	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.815	0.900	43.946	-0.071	-0.071	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.021	-0.018	46.603	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.880	0.957	47.893	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.009	0.009	43.377	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.008	0.002	47.485	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.909	-0.962	50.001	0.067	0.067	0.000	0.000	0.000	0.000
261	A	262	GLN	0	-0.035	-0.016	50.692	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.000	-0.009	47.421	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.018	0.003	50.074	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.037	-0.022	50.951	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.021	-0.024	52.161	0.004	0.004	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.000	0.014	52.771	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.001	0.010	47.485	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	SER	0	-0.003	0.000	45.708	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.009	-0.004	40.827	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.890	0.944	38.773	-0.164	-0.164	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.733	-0.844	33.388	0.220	0.220	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.025	-0.002	33.844	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.030	-0.007	29.150	0.008	0.008	0.000	0.000	0.000	0.000
274	A	275	TYR	0	0.013	-0.036	27.492	0.011	0.011	0.000	0.000	0.000	0.000
275	A	276	HIS	0	0.053	0.032	30.366	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.044	0.026	30.747	0.014	0.014	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.835	0.921	30.403	-0.192	-0.192	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.070	0.049	31.277	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.030	-0.006	26.896	0.023	0.023	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.009	-0.009	25.991	0.031	0.031	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.052	-0.032	26.679	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.014	-0.012	22.744	0.051	0.051	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.060	0.048	21.619	-0.042	-0.042	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.011	-0.012	17.592	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.734	-0.857	23.393	0.320	0.320	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.835	-0.930	20.580	0.478	0.478	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.860	-0.925	20.705	0.224	0.224	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.024	0.015	21.144	0.006	0.006	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.056	-0.005	21.773	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.016	0.000	25.387	0.017	0.017	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.068	-0.033	26.291	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.028	-0.030	28.484	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.831	-0.900	32.121	0.197	0.197	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.759	0.877	32.786	-0.218	-0.218	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.023	-0.002	38.247	0.004	0.004	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.012	0.001	38.802	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.022	0.002	41.694	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.822	-0.897	44.919	0.116	0.116	0.000	0.000	0.000	0.000
299	A	300	ASN	0	0.023	0.012	47.203	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.058	0.039	49.602	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.060	-0.033	48.982	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.012	0.001	43.570	0.006	0.006	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.775	0.863	43.607	-0.112	-0.112	0.000	0.000	0.000	0.000
304	A	305	THR	0	-0.032	-0.033	39.046	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.006	0.007	39.083	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.018	0.006	34.205	0.005	0.005	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.045	0.027	33.741	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	309	ASN	0	0.048	0.035	28.879	0.006	0.006	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.040	0.007	25.044	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.798	0.916	29.530	-0.104	-0.104	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.019	-0.051	31.665	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.036	0.019	32.807	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.890	0.957	31.587	-0.135	-0.135	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.892	0.954	34.949	-0.087	-0.087	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.905	-0.969	37.642	0.094	0.094	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.028	0.010	38.340	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.022	-0.004	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.863	-0.954	32.921	0.170	0.170	0.000	0.000	0.000	0.000
319	A	320	PRO	0	-0.031	-0.021	29.890	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	THR	0	0.010	-0.003	31.935	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.035	0.048	28.236	0.005	0.005	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.035	-0.030	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.056	0.022	27.352	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	325	PHE	0	-0.033	-0.014	23.978	0.027	0.027	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.026	-0.025	21.016	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.040	-0.018	24.371	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.001	-0.001	27.554	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.084	-0.025	29.257	0.016	0.016	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.896	0.963	25.398	-0.307	-0.307	0.000	0.000	0.000	0.000
330	A	331	PRO	0	0.017	0.016	31.242	0.010	0.010	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.075	-0.028	27.873	0.013	0.013	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.031	-0.046	30.086	0.006	0.006	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.007	0.004	33.179	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	335	MET	0	0.011	0.002	36.690	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.007	0.007	39.171	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	337	MET	0	-0.046	-0.034	42.120	0.006	0.006	0.000	0.000	0.000	0.000
337	A	338	PRO	0	-0.006	-0.005	43.623	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.016	0.018	46.580	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.953	-0.995	49.979	0.092	0.092	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.825	0.935	52.464	-0.078	-0.078	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.008	-0.038	51.940	0.004	0.004	0.000	0.000	0.000	0.000
342	A	343	PHE	0	0.031	-0.014	50.939	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.859	-0.933	53.235	0.071	0.071	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.820	-0.887	55.980	0.081	0.081	0.000	0.000	0.000	0.000
345	A	346	LEU	0	-0.030	-0.013	52.091	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.023	-0.007	56.457	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.767	0.853	58.599	-0.067	-0.067	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.896	-0.935	58.817	0.069	0.069	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.064	-0.009	58.056	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.858	-0.921	60.945	0.054	0.054	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.785	0.861	63.885	-0.051	-0.051	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.003	-0.001	60.719	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.014	-0.011	56.230	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.012	0.011	53.073	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	ILE	0	-0.037	-0.015	49.628	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	357	THR	0	0.022	0.003	48.682	0.002	0.002	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.787	-0.859	44.358	0.117	0.117	0.000	0.000	0.000	0.000
358	A	359	VAL	0	0.003	-0.005	44.434	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.835	-0.903	44.399	0.093	0.093	0.000	0.000	0.000	0.000
360	A	361	GLY	0	0.027	0.002	43.939	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	362	MET	0	-0.003	-0.003	40.924	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	363	HIS	0	-0.024	-0.013	36.388	0.003	0.003	0.000	0.000	0.000	0.000
363	A	364	ALA	0	-0.032	-0.022	40.774	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.022	0.028	44.184	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.033	0.005	43.291	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ASN	0	-0.004	0.005	43.675	0.004	0.004	0.000	0.000	0.000	0.000
367	A	368	SER	0	0.009	-0.029	41.038	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	ILE	0	-0.015	-0.005	41.860	0.001	0.001	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.018	-0.011	44.583	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	371	GLY	0	0.038	0.012	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.910	-0.931	47.583	0.068	0.068	0.000	0.000	0.000	0.000
372	A	373	PHE	0	0.006	-0.008	47.346	0.004	0.004	0.000	0.000	0.000	0.000
373	A	374	SER	0	-0.021	-0.024	49.016	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.048	0.000	45.627	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	PHE	0	0.021	0.017	48.251	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.003	-0.001	48.890	0.005	0.005	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.838	0.921	47.225	-0.088	-0.088	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.071	0.014	51.297	0.003	0.003	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.045	-0.042	52.401	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	TRP	0	-0.033	-0.008	57.234	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	VAL	0	-0.008	0.002	58.788	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.794	-0.884	61.877	0.048	0.048	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.054	-0.012	65.403	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	GLY	0	0.054	0.030	62.469	0.001	0.001	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.912	-0.933	61.614	0.062	0.062	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.024	-0.014	56.148	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.025	0.003	60.638	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	HIS	0	-0.053	-0.053	61.017	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.095	0.048	57.289	0.002	0.002	0.000	0.000	0.000	0.000
390	A	391	VAL	0	-0.062	-0.024	56.671	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.786	-0.874	56.023	0.056	0.056	0.000	0.000	0.000	0.000
392	A	393	ASP	-1	-0.914	-0.965	55.338	0.055	0.055	0.000	0.000	0.000	0.000
393	A	394	ILE	0	-0.015	0.016	54.179	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.025	-0.024	52.310	0.003	0.003	0.000	0.000	0.000	0.000
395	A	396	ILE	0	-0.006	0.012	49.551	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.044	-0.032	52.295	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	GLY	0	0.041	0.022	52.673	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	ASN	0	-0.015	-0.024	50.197	0.006	0.006	0.000	0.000	0.000	0.000
399	A	400	PHE	0	0.059	0.004	44.451	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	LEU	0	0.003	-0.007	46.499	0.002	0.002	0.000	0.000	0.000	0.000
401	A	402	ASP	-1	-0.859	-0.926	49.804	0.066	0.066	0.000	0.000	0.000	0.000
402	A	403	LEU	0	0.014	0.009	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	404	LEU	0	0.005	0.001	46.036	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.818	0.912	50.396	-0.074	-0.074	0.000	0.000	0.000	0.000
405	A	406	LYS	1	0.846	0.929	53.844	-0.070	-0.070	0.000	0.000	0.000	0.000
406	A	407	ILE	0	-0.020	0.016	49.045	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	408	VAL	0	-0.024	-0.012	53.414	0.000	0.000	0.000	0.000	0.000	0.000
408	A	409	LEU	0	-0.025	-0.006	54.580	0.000	0.000	0.000	0.000	0.000	0.000
409	A	410	VAL	0	-0.010	-0.002	48.051	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	GLY	0	0.029	0.027	49.755	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	412	ASN	0	-0.017	-0.028	47.728	0.006	0.006	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.779	-0.840	46.402	0.116	0.116	0.000	0.000	0.000	0.000
413	A	414	VAL	0	-0.059	-0.039	40.567	0.002	0.002	0.000	0.000	0.000	0.000
414	A	415	LYS	1	0.824	0.938	39.590	-0.144	-0.144	0.000	0.000	0.000	0.000
415	A	416	VAL	0	-0.003	-0.014	34.117	0.001	0.001	0.000	0.000	0.000	0.000
416	A	417	SER	0	0.056	0.027	35.574	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	GLN	0	-0.006	-0.012	30.753	0.017	0.017	0.000	0.000	0.000	0.000
418	A	419	HIS	1	0.854	0.927	28.893	-0.210	-0.210	0.000	0.000	0.000	0.000
419	A	420	THR	0	-0.019	0.007	32.782	0.001	0.001	0.000	0.000	0.000	0.000
420	A	421	ILE	0	0.006	-0.017	34.613	0.006	0.006	0.000	0.000	0.000	0.000
421	A	422	ALA	0	0.046	0.012	38.514	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	423	PRO	0	-0.020	0.026	42.341	0.003	0.003	0.000	0.000	0.000	0.000
423	A	424	SER	0	-0.002	-0.054	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	VAL	0	-0.039	-0.028	48.350	0.001	0.001	0.000	0.000	0.000	0.000
425	A	426	LEU	0	0.016	0.019	51.026	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	427	VAL	0	-0.027	-0.026	52.441	0.001	0.001	0.000	0.000	0.000	0.000
427	A	428	GLU	-1	-0.874	-0.949	55.213	0.061	0.061	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.036	-0.027	58.136	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.039	-0.020	52.698	0.002	0.002	0.000	0.000	0.000	0.000
430	A	431	ASP	-1	-0.811	-0.878	56.855	0.054	0.054	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.016	-0.001	56.212	0.003	0.003	0.000	0.000	0.000	0.000
432	A	433	ALA	0	0.060	0.041	57.241	-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:2:THR)