FMO DATABASE

FMODB ID: J35Y9

Calculation Name: 3SQI-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3SQI

Chain ID: A

ChEMBL ID:
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UniProt ID: Q6CPM4

Base Structure: X-ray

Registration Date: 2023-06-20

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	392
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6979528.04808
FMO2-HF: Nuclear repulsion	6820930.326998
FMO2-HF: Total energy	-158597.721082
FMO2-MP2: Total energy	-159064.226341

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.
-9.58	0.048	0.926	-4.186	-6.369	0.01

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 : 0.104 / q_NPA : 0.060

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	LYS	1	0.906	0.945	2.819	-4.592	0.984	0.083	-2.893	-2.766	0.014
4	A	4	LEU	0	0.028	0.033	2.732	-1.620	0.561	0.282	-0.909	-1.553	-0.001
5	A	5	ASP	-1	-0.880	-0.946	4.396	-2.789	-2.532	-0.001	-0.055	-0.201	0.000
6	A	6	SER	0	-0.081	-0.047	6.300	0.567	0.567	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.047	0.019	7.177	0.234	0.234	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.010	-0.004	6.983	0.185	0.185	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.779	0.886	10.541	0.656	0.656	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.905	-0.936	13.244	-0.398	-0.398	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.003	0.013	12.577	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.014	0.007	16.008	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.050	0.016	16.681	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.961	0.982	16.570	0.088	0.088	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.044	0.013	16.551	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.055	0.039	12.669	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.009	0.001	12.182	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.000	0.015	13.875	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.060	0.037	10.805	0.046	0.046	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.933	0.957	8.613	0.408	0.408	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.088	-0.043	10.292	0.115	0.115	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.029	0.005	12.728	0.071	0.071	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.038	0.022	4.234	-0.608	-0.413	0.000	-0.030	-0.165	0.000
24	A	24	HIS	0	0.038	0.027	9.143	0.063	0.063	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.755	0.870	10.433	-0.223	-0.223	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.019	-0.004	10.064	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.033	-0.014	6.814	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.841	-0.894	10.148	1.023	1.023	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.017	0.022	12.731	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.035	0.021	10.475	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.819	0.889	9.240	-1.243	-1.243	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.092	-0.051	14.654	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.016	-0.002	15.969	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.017	-0.002	16.312	0.062	0.062	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.888	-0.961	14.759	0.283	0.283	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.027	0.018	9.741	0.059	0.059	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.060	-0.042	11.327	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.033	0.020	9.945	0.082	0.082	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.034	-0.028	8.152	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.870	-0.927	5.635	0.494	0.494	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.068	-0.050	2.548	-1.458	-0.151	0.563	-0.290	-1.581	-0.003
42	A	42	LYN	0	0.058	0.029	5.875	0.466	0.466	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.003	0.012	8.848	0.124	0.124	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.013	0.004	6.771	0.171	0.171	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.068	-0.022	8.502	0.038	0.038	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.054	0.041	11.650	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.019	-0.017	14.895	0.045	0.045	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.825	0.912	17.892	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	49	TYR	-1	-0.747	-0.873	13.714	0.163	0.163	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.031	0.023	13.582	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.002	0.000	16.826	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.836	0.910	19.633	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.018	0.015	16.284	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.004	-0.006	18.805	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.013	0.008	20.885	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.091	-0.054	21.418	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.836	0.921	18.978	-0.157	-0.157	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.783	-0.869	23.537	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.891	-0.962	21.579	0.097	0.097	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.052	-0.023	18.957	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.008	-0.008	22.338	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.794	0.875	25.194	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.894	-0.951	24.059	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.032	0.021	21.684	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.031	0.040	20.448	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.001	-0.002	19.108	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.015	0.001	15.879	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.052	-0.026	15.827	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.810	-0.901	16.783	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.046	-0.019	12.855	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.020	-0.005	11.338	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.007	-0.003	12.854	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.025	-0.015	8.622	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.012	-0.034	6.780	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.014	0.007	8.750	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.934	0.959	10.807	0.230	0.230	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.064	-0.012	8.947	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.056	-0.037	4.343	-0.504	-0.392	-0.001	-0.009	-0.103	0.000
79	A	79	ASP	-1	-0.956	-0.974	8.133	-0.575	-0.575	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.014	0.005	10.171	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.886	-0.932	12.944	-0.332	-0.332	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.008	-0.008	16.751	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.003	-0.020	18.580	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.882	-0.936	16.500	-0.170	-0.170	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.036	0.023	15.113	0.032	0.032	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.028	-0.005	17.182	0.024	0.024	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.015	0.008	20.830	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.004	0.015	15.108	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.029	-0.022	19.493	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.042	-0.031	20.702	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.864	0.951	21.874	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.019	-0.009	17.603	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.024	-0.036	21.427	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.023	0.015	25.226	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.025	-0.008	22.446	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.018	-0.001	24.360	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.857	0.944	26.852	0.037	0.037	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.042	-0.023	28.755	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.033	-0.011	25.471	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.884	-0.943	29.925	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.036	-0.002	31.809	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.764	-0.860	35.014	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.033	-0.010	36.876	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.048	-0.046	40.797	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.053	-0.021	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.008	0.003	42.258	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.003	0.003	44.455	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.053	0.025	46.302	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.015	-0.009	48.240	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.008	0.008	45.771	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.040	0.038	48.642	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.939	0.981	51.791	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.001	-0.009	51.762	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.016	-0.033	51.292	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.001	0.021	53.890	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.019	-0.035	57.061	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.063	-0.018	54.726	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.004	-0.016	53.657	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.034	0.027	58.804	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.025	0.001	62.299	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.046	-0.018	64.939	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.004	-0.004	63.259	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.843	-0.920	66.675	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.020	-0.035	66.732	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.125	-0.051	63.153	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.011	-0.013	66.695	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.055	-0.025	64.031	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.941	0.971	66.090	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.005	-0.007	62.030	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.036	-0.002	58.209	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.957	0.994	63.336	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.048	-0.036	63.466	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	CYS	0	0.063	0.025	61.508	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.035	0.019	59.286	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.879	-0.911	58.830	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.833	0.911	58.176	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.034	0.013	55.746	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.792	0.896	54.205	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.032	-0.018	53.057	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.012	0.006	52.201	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.022	0.015	48.148	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.785	-0.846	48.300	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.013	0.000	47.227	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.033	0.012	46.762	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TRP	0	0.005	0.012	41.701	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.747	0.895	41.076	0.022	0.022	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.015	-0.035	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.005	0.010	41.010	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.028	0.017	37.687	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.043	-0.031	36.518	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.053	0.023	37.701	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.048	0.020	39.539	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.010	-0.002	41.503	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.871	-0.931	42.548	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.791	-0.905	39.128	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.757	0.860	42.076	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.130	-0.080	44.739	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.039	-0.022	41.140	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.002	0.017	42.194	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.021	0.014	43.980	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.002	-0.023	44.977	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.814	0.893	45.942	0.011	0.011	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.818	-0.883	40.996	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.105	-0.042	40.913	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.022	0.013	36.894	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.091	-0.050	40.064	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.004	0.013	36.604	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.017	-0.026	40.009	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.740	-0.838	35.672	0.046	0.046	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.836	-0.932	39.289	0.031	0.031	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.987	-0.969	35.209	0.060	0.060	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.055	-0.054	33.798	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.050	-0.007	36.664	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.754	0.842	32.727	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.059	-0.015	39.063	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.021	-0.009	40.547	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.040	-0.020	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.022	0.017	36.379	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.019	-0.031	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.033	0.004	33.692	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.044	-0.035	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.879	0.933	35.429	0.029	0.029	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.009	0.015	35.077	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.040	0.034	31.599	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.019	-0.016	34.513	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.006	34.443	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.055	-0.015	37.114	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.057	0.018	38.256	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.017	-0.006	41.441	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.044	0.003	44.679	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.039	-0.008	45.767	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.020	46.186	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.022	0.016	49.013	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.073	0.041	50.254	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.019	0.013	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.060	-0.049	48.430	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.052	0.032	47.360	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.061	0.024	44.952	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.058	0.016	43.573	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.034	0.013	48.075	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.037	-0.039	50.968	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.019	-0.003	46.267	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.025	0.034	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.023	0.004	53.340	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.021	-0.016	53.140	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.006	-0.030	50.120	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.004	0.006	55.654	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.022	-0.028	58.742	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.781	0.929	52.336	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.020	0.015	53.778	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.865	0.940	59.556	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.015	0.002	61.990	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.049	-0.012	63.964	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.985	0.988	66.968	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LYN	0	-0.014	-0.033	70.041	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.026	0.011	69.696	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.053	-0.062	66.161	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.942	0.967	66.039	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.059	0.053	63.020	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.897	-0.965	59.466	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.027	0.002	61.830	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.062	-0.005	56.499	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.043	0.022	57.471	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.014	-0.024	56.777	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.013	0.010	52.018	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.009	0.018	52.971	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.062	-0.023	54.631	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.023	-0.007	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.816	-0.897	49.827	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	HIS	0	-0.052	-0.019	47.813	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.011	0.009	49.577	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.022	0.027	49.128	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.091	0.053	45.528	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.012	-0.008	49.187	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.815	0.900	52.433	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.010	-0.005	55.239	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.920	0.942	57.715	0.012	0.012	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.027	0.029	58.129	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.001	0.003	57.897	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.831	-0.917	54.381	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.030	0.020	52.679	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.056	-0.001	48.679	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.062	-0.033	52.518	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.905	0.940	52.967	0.019	0.019	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.787	-0.872	49.163	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.028	0.005	52.421	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.032	-0.003	55.615	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.078	0.039	51.529	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.011	-0.003	53.739	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.075	-0.045	54.558	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.035	-0.007	56.435	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.028	-0.016	49.052	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.033	-0.004	54.856	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.053	-0.031	56.723	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.057	0.026	55.430	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.012	0.004	50.259	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.907	0.954	56.412	0.014	0.014	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.054	-0.056	59.870	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.018	0.001	56.594	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.046	-0.013	57.861	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.008	0.014	52.565	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.001	0.006	51.470	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.042	0.003	51.423	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.028	-0.027	47.656	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.849	0.923	48.432	0.024	0.024	0.000	0.000	0.000	0.000
266	A	266	LYS	1	1.025	1.010	40.094	0.040	0.040	0.000	0.000	0.000	0.000
267	A	267	HIS	0	0.048	0.021	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.046	0.025	43.993	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.030	-0.019	46.066	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.003	0.000	41.328	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.041	0.032	35.846	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.059	-0.029	38.981	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.017	-0.001	34.050	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.877	-0.929	34.583	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	275	TRP	0	-0.087	-0.039	36.835	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.046	0.024	33.118	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.014	0.001	31.954	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.054	0.030	31.275	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.040	-0.017	26.467	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.874	-0.928	28.029	-0.049	-0.049	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.023	-0.030	25.193	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.021	0.028	25.897	0.002	0.002	0.000	0.000	0.000	0.000
283	A	293	GLU	-1	-0.967	-0.990	32.473	0.026	0.026	0.000	0.000	0.000	0.000
284	A	294	SER	0	-0.113	-0.084	32.241	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	295	ASP	-1	-0.743	-0.849	28.156	0.077	0.077	0.000	0.000	0.000	0.000
286	A	296	SER	0	-0.005	0.003	28.533	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.883	-0.922	24.762	0.126	0.126	0.000	0.000	0.000	0.000
288	A	298	ASN	0	-0.067	-0.047	25.469	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	299	THR	0	0.010	-0.011	29.307	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.012	0.012	31.222	0.002	0.002	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.011	0.010	27.914	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	302	ILE	0	-0.060	-0.027	26.938	0.002	0.002	0.000	0.000	0.000	0.000
293	A	303	PRO	0	0.045	0.021	25.143	0.003	0.003	0.000	0.000	0.000	0.000
294	A	304	ASP	-1	-0.722	-0.852	27.917	0.035	0.035	0.000	0.000	0.000	0.000
295	A	305	PHE	0	0.005	-0.007	25.310	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	306	TYR	0	0.002	-0.006	26.012	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	307	ILE	0	0.005	0.011	31.475	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	308	GLU	-1	-0.757	-0.844	34.318	0.035	0.035	0.000	0.000	0.000	0.000
299	A	309	LYS	1	0.802	0.898	33.199	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	310	MET	0	-0.054	-0.014	34.364	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	311	ASN	0	-0.044	-0.046	36.972	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	312	ARG	1	0.818	0.913	38.913	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.042	-0.024	39.808	0.000	0.000	0.000	0.000	0.000	0.000
304	A	314	LYS	1	0.846	0.908	35.543	-0.040	-0.040	0.000	0.000	0.000	0.000
305	A	315	LEU	0	0.018	0.005	34.944	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	316	GLN	0	-0.039	-0.030	38.973	0.001	0.001	0.000	0.000	0.000	0.000
307	A	317	PRO	0	0.072	0.047	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	318	CYS	0	-0.016	-0.017	43.223	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	319	PRO	0	-0.040	-0.002	45.987	0.001	0.001	0.000	0.000	0.000	0.000
310	A	320	GLN	0	0.022	0.021	47.257	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	321	VAL	0	-0.038	-0.014	51.431	0.000	0.000	0.000	0.000	0.000	0.000
312	A	322	HIS	0	-0.006	-0.008	54.997	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.033	-0.011	58.075	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	HIS	0	0.036	0.023	55.408	0.000	0.000	0.000	0.000	0.000	0.000
315	A	325	LEU	0	-0.048	-0.026	58.278	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	326	PHE	0	-0.049	-0.031	54.503	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	327	PRO	0	-0.029	-0.016	56.976	0.001	0.001	0.000	0.000	0.000	0.000
318	A	328	THR	0	0.008	0.014	55.816	0.000	0.000	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.932	-0.964	56.837	0.005	0.005	0.000	0.000	0.000	0.000
320	A	330	LEU	0	-0.028	-0.007	53.437	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	331	PRO	0	-0.001	-0.003	51.436	0.001	0.001	0.000	0.000	0.000	0.000
322	A	332	PRO	0	0.020	0.004	48.357	0.000	0.000	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.884	-0.944	46.078	0.001	0.001	0.000	0.000	0.000	0.000
324	A	334	ILE	0	-0.004	-0.012	46.446	0.000	0.000	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.069	-0.050	49.046	0.000	0.000	0.000	0.000	0.000	0.000
326	A	336	ALA	0	0.113	0.059	45.449	0.000	0.000	0.000	0.000	0.000	0.000
327	A	337	VAL	0	-0.001	0.007	45.182	0.001	0.001	0.000	0.000	0.000	0.000
328	A	338	PHE	0	-0.021	-0.032	47.447	0.000	0.000	0.000	0.000	0.000	0.000
329	A	339	ASP	-1	-0.821	-0.886	48.988	0.011	0.011	0.000	0.000	0.000	0.000
330	A	340	LEU	0	0.035	0.025	44.285	0.001	0.001	0.000	0.000	0.000	0.000
331	A	341	LEU	0	-0.037	-0.023	48.437	0.000	0.000	0.000	0.000	0.000	0.000
332	A	342	ASN	0	0.016	-0.001	50.755	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	343	SER	0	0.038	-0.001	50.022	0.000	0.000	0.000	0.000	0.000	0.000
334	A	344	VAL	0	-0.021	0.001	47.950	0.000	0.000	0.000	0.000	0.000	0.000
335	A	345	LEU	0	-0.038	-0.011	51.126	0.000	0.000	0.000	0.000	0.000	0.000
336	A	346	VAL	0	-0.024	-0.016	54.678	0.000	0.000	0.000	0.000	0.000	0.000
337	A	347	THR	0	-0.018	-0.020	51.715	0.001	0.001	0.000	0.000	0.000	0.000
338	A	348	SER	0	-0.004	-0.018	52.928	0.001	0.001	0.000	0.000	0.000	0.000
339	A	349	LEU	0	-0.062	-0.022	55.504	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	350	PRO	0	0.056	0.016	58.494	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.010	0.016	55.733	0.000	0.000	0.000	0.000	0.000	0.000
342	A	352	LEU	0	-0.014	-0.001	58.570	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	353	TYR	0	-0.021	-0.014	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	354	ARG	1	0.940	0.972	62.340	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	355	VAL	0	-0.008	0.004	60.394	0.000	0.000	0.000	0.000	0.000	0.000
346	A	356	PHE	0	-0.022	-0.016	59.613	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	357	PRO	0	0.056	0.029	64.457	0.000	0.000	0.000	0.000	0.000	0.000
348	A	358	THR	0	-0.046	-0.030	66.905	0.000	0.000	0.000	0.000	0.000	0.000
349	A	359	HIS	0	0.032	0.017	59.973	0.000	0.000	0.000	0.000	0.000	0.000
350	A	360	ASP	-1	-0.746	-0.870	64.213	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	361	ILE	0	-0.001	0.005	60.154	0.000	0.000	0.000	0.000	0.000	0.000
352	A	362	PHE	0	0.046	0.025	62.200	0.000	0.000	0.000	0.000	0.000	0.000
353	A	363	LEU	0	-0.016	0.001	66.667	0.000	0.000	0.000	0.000	0.000	0.000
354	A	364	ASP	-1	-0.746	-0.852	66.413	0.002	0.002	0.000	0.000	0.000	0.000
355	A	365	PRO	0	-0.020	-0.030	68.404	0.001	0.001	0.000	0.000	0.000	0.000
356	A	366	SER	0	0.008	-0.012	65.694	0.000	0.000	0.000	0.000	0.000	0.000
357	A	367	LEU	0	0.001	0.013	62.961	0.001	0.001	0.000	0.000	0.000	0.000
358	A	368	LYS	1	0.820	0.920	67.054	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	369	THR	0	-0.012	0.002	68.226	0.000	0.000	0.000	0.000	0.000	0.000
360	A	370	PRO	0	0.028	0.006	69.953	0.000	0.000	0.000	0.000	0.000	0.000
361	A	371	GLN	0	0.021	0.006	65.832	0.000	0.000	0.000	0.000	0.000	0.000
362	A	372	ASN	0	0.009	-0.014	64.800	0.001	0.001	0.000	0.000	0.000	0.000
363	A	373	ILE	0	0.012	0.019	66.100	0.000	0.000	0.000	0.000	0.000	0.000
364	A	374	ALA	0	-0.010	0.006	68.253	0.000	0.000	0.000	0.000	0.000	0.000
365	A	375	PHE	0	0.012	0.000	60.229	0.000	0.000	0.000	0.000	0.000	0.000
366	A	376	LEU	0	-0.042	-0.019	62.351	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	THR	0	-0.074	-0.047	64.561	0.000	0.000	0.000	0.000	0.000	0.000
368	A	378	GLY	0	0.016	0.018	64.505	0.000	0.000	0.000	0.000	0.000	0.000
369	A	379	THR	0	-0.069	-0.048	60.007	0.000	0.000	0.000	0.000	0.000	0.000
370	A	380	LEU	0	-0.003	0.014	59.665	0.000	0.000	0.000	0.000	0.000	0.000
371	A	381	PRO	0	-0.031	-0.010	54.770	0.001	0.001	0.000	0.000	0.000	0.000
372	A	382	LEU	0	-0.001	0.005	52.526	0.001	0.001	0.000	0.000	0.000	0.000
373	A	383	ASP	-1	-0.859	-0.929	56.222	0.012	0.012	0.000	0.000	0.000	0.000
374	A	384	ILE	0	0.004	-0.014	57.796	0.000	0.000	0.000	0.000	0.000	0.000
375	A	385	GLU	-1	-0.875	-0.938	58.719	0.008	0.008	0.000	0.000	0.000	0.000
376	A	386	SER	0	-0.061	-0.030	53.824	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	387	GLN	0	-0.023	-0.029	52.904	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	388	GLU	-1	-0.807	-0.837	56.354	0.004	0.004	0.000	0.000	0.000	0.000
379	A	389	HIS	0	0.010	-0.016	54.636	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	390	LEU	0	-0.025	-0.002	52.843	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	391	LEU	0	0.020	-0.011	55.997	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	392	ALA	0	-0.038	-0.009	58.788	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	393	GLN	0	-0.070	-0.047	53.374	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.050	-0.024	58.632	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	395	ILE	0	-0.014	-0.012	60.919	0.000	0.000	0.000	0.000	0.000	0.000
386	A	396	ASP	-1	-0.774	-0.813	63.855	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	397	LYS	1	0.940	0.969	65.884	0.000	0.000	0.000	0.000	0.000	0.000
388	A	398	THR	0	0.040	0.018	65.641	0.000	0.000	0.000	0.000	0.000	0.000
389	A	399	GLY	0	0.012	-0.004	68.399	0.000	0.000	0.000	0.000	0.000	0.000
390	A	400	THR	0	-0.024	-0.006	66.950	0.000	0.000	0.000	0.000	0.000	0.000
391	A	401	VAL	0	-0.033	-0.018	67.365	0.000	0.000	0.000	0.000	0.000	0.000
392	A	402	SER	0	-0.081	-0.078	63.621	0.000	0.000	0.000	0.000	0.000	0.000

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