FMO DATABASE

FMODB ID: N1Y8Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6964127.166855
FMO2-HF: Nuclear repulsion	6805531.728753
FMO2-HF: Total energy	-158595.438102
FMO2-MP2: Total energy	-159062.294179

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.
-8.257	-0.985	4.85	-3.689	-8.431	0.002

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 : 0.078 / q_NPA : 0.056

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	0.904	0.944	2.080	-5.365	-1.952	1.416	-1.484	-3.345	0.009
4	A	4	LEU	0	0.027	0.026	2.119	-2.469	-0.397	3.331	-1.916	-3.487	-0.005
5	A	5	ASP	-1	-0.852	-0.925	3.813	-2.191	-1.756	0.008	-0.067	-0.375	0.000
6	A	6	SER	0	-0.075	-0.042	6.005	0.581	0.581	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.047	0.017	6.467	0.233	0.233	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.003	0.003	6.767	0.157	0.157	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.810	0.903	10.399	0.612	0.612	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.940	-0.966	12.705	-0.371	-0.371	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.019	0.015	12.216	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.020	0.009	15.394	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.059	0.014	16.412	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.954	0.975	16.187	0.090	0.090	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.050	0.006	16.546	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.042	0.051	12.385	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.003	-0.005	11.937	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.014	0.018	13.554	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.063	0.041	10.625	0.042	0.042	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.945	0.974	8.583	0.555	0.555	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.085	-0.045	10.227	0.073	0.073	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.022	0.005	12.544	0.059	0.059	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.049	0.021	4.749	-0.338	-0.191	-0.001	-0.011	-0.135	0.000
24	A	24	HIS	0	0.026	0.021	9.502	0.101	0.101	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.778	0.883	10.347	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.045	0.013	10.230	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.050	0.005	6.921	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.895	-0.957	10.319	0.484	0.484	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.036	0.001	12.757	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.049	0.028	10.950	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.884	0.953	8.717	-0.938	-0.938	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.093	-0.058	14.406	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.054	-0.020	16.685	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.025	-0.006	16.969	0.043	0.043	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.838	-0.894	14.728	0.383	0.383	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.063	-0.040	10.436	0.106	0.106	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.021	-0.024	11.709	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.042	0.025	10.515	0.137	0.137	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.038	-0.052	9.267	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.914	-0.952	6.719	1.421	1.421	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.021	-0.029	3.041	-0.876	0.203	0.097	-0.203	-0.973	-0.002
42	A	42	LYN	0	0.068	0.032	6.056	0.369	0.369	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.032	0.000	8.649	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.002	0.023	8.072	0.083	0.083	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.098	-0.039	9.096	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.077	0.042	11.676	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.006	-0.015	15.219	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.857	0.922	18.402	-0.207	-0.207	0.000	0.000	0.000	0.000
49	A	49	TYR	-1	-0.743	-0.866	14.266	0.273	0.273	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.013	0.008	13.759	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.009	-0.001	17.002	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.835	0.909	20.059	-0.178	-0.178	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.020	0.016	16.457	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.011	-0.008	18.389	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.005	0.003	20.893	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.092	-0.056	21.788	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.836	0.930	19.276	-0.148	-0.148	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.761	-0.864	23.479	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.917	-0.970	21.592	0.071	0.071	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.028	-0.018	18.995	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.013	-0.008	22.259	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.804	0.877	25.001	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.944	-0.965	24.233	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.041	0.021	21.601	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.026	0.020	20.391	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.027	0.019	18.909	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.008	-0.001	15.813	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.051	-0.022	15.700	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.853	-0.938	16.616	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.056	-0.028	12.587	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.020	-0.010	11.806	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.002	-0.001	12.701	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.013	-0.010	7.958	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.036	-0.008	6.777	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.006	0.005	8.678	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.964	0.990	10.455	0.092	0.092	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.107	-0.031	9.186	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.070	-0.045	4.542	-0.367	-0.241	-0.001	-0.008	-0.116	0.000
79	A	79	ASP	-1	-0.970	-0.979	7.908	-0.363	-0.363	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.004	-0.005	9.833	0.058	0.058	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.896	-0.930	12.943	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.002	-0.006	16.623	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.015	-0.015	18.705	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.855	-0.926	16.496	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.052	0.022	15.146	0.019	0.019	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.051	-0.021	17.324	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.020	0.010	20.799	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.019	0.002	15.470	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.037	-0.026	19.605	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.057	-0.037	20.988	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.872	0.953	21.940	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.013	-0.006	17.578	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.022	0.006	21.390	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.031	0.023	25.054	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.012	-0.007	22.508	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.013	-0.001	24.021	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.857	0.941	26.672	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.029	-0.022	28.893	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.028	-0.019	25.454	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.867	-0.920	29.870	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.064	-0.016	31.609	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.734	-0.843	34.758	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.016	-0.020	36.722	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.071	-0.060	40.477	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.057	-0.016	42.320	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.023	-0.002	42.012	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.036	0.028	44.505	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.029	0.008	46.091	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.017	-0.010	47.881	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.003	0.009	45.881	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.006	0.017	48.474	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.952	0.998	51.619	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.022	-0.009	51.900	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.018	-0.026	51.385	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.019	0.046	53.855	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.003	-0.023	56.827	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.054	-0.024	54.864	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.036	-0.026	53.861	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.014	0.008	58.991	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.027	0.000	62.400	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.038	-0.018	64.946	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.026	-0.002	63.215	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.862	-0.926	66.593	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.053	-0.038	66.653	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.089	-0.031	63.529	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.021	0.002	67.015	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.064	-0.030	64.381	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.965	0.983	65.792	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.033	-0.018	62.114	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.030	0.000	58.204	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.999	1.012	63.371	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.065	-0.044	63.579	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	CYS	0	0.069	0.036	61.970	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.073	0.028	59.243	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.881	-0.927	58.725	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.880	0.941	58.050	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.027	0.010	55.926	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.815	0.932	54.416	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.018	-0.011	52.995	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.006	0.012	52.157	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.021	0.019	48.493	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.785	-0.879	48.545	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.020	-0.014	47.408	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.021	0.001	46.796	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	TRP	0	0.002	0.013	41.985	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.745	0.904	41.173	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.001	-0.022	41.959	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.002	0.007	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.024	0.004	37.964	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.059	-0.029	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.051	0.030	37.791	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.014	0.004	39.598	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.032	-0.002	41.440	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.931	-0.959	42.832	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.781	-0.896	39.158	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.753	0.856	42.012	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.157	-0.091	44.280	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.000	-0.003	40.852	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.041	0.003	41.978	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.038	0.015	43.758	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.003	-0.014	44.802	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.843	0.915	45.928	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.847	-0.914	40.999	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.114	-0.048	41.142	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.021	0.008	37.267	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.092	-0.044	40.632	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.011	0.016	36.680	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.008	-0.020	40.113	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.749	-0.850	36.192	0.063	0.063	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.895	-0.965	39.786	0.040	0.040	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-1.035	-0.994	35.477	0.072	0.072	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.064	-0.070	34.364	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.043	-0.007	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.778	0.865	32.938	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.048	-0.037	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.017	0.000	40.738	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.056	-0.021	41.504	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.018	0.013	36.587	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.022	-0.037	37.315	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.050	0.021	33.659	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.050	-0.029	33.829	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.952	0.969	35.323	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.014	0.014	35.027	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.052	0.038	31.447	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	-0.015	34.477	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.037	0.012	34.627	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.053	-0.007	37.356	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.060	0.020	38.661	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.021	-0.007	41.827	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.053	-0.016	44.719	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.056	0.002	45.908	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.013	46.163	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.017	-0.025	48.795	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.066	0.024	50.072	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.028	0.025	51.795	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	0.020	48.559	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.112	0.040	47.533	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.071	0.027	44.834	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.061	0.012	43.762	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.047	0.013	48.235	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.037	-0.035	50.924	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.034	-0.016	46.338	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.019	0.029	51.579	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.039	0.013	53.483	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.035	-0.020	53.196	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.025	-0.009	50.253	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.014	0.001	55.703	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.045	-0.043	58.736	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.789	0.920	52.493	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.021	0.013	53.985	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.894	0.955	59.693	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.016	0.012	62.178	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.074	-0.022	64.112	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.998	0.990	67.052	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	LYN	0	-0.024	-0.033	70.198	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.030	0.010	69.595	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.093	-0.072	66.056	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.940	0.972	66.626	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.077	0.056	63.130	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.907	-0.972	59.471	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.033	-0.002	61.967	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.032	-0.011	56.833	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.039	0.013	58.029	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.007	-0.020	56.923	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.011	0.000	52.435	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.005	0.017	53.196	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.042	-0.024	54.592	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.022	0.007	54.515	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.833	-0.922	50.464	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	HIS	0	-0.035	-0.005	47.632	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.005	0.009	49.589	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.000	0.028	49.344	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.088	0.044	46.002	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.003	-0.011	49.468	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.854	0.935	52.548	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.007	-0.001	55.376	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.923	0.941	57.381	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.004	0.003	58.026	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.011	0.004	57.465	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.867	-0.924	54.480	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.014	0.033	52.781	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.067	0.013	48.440	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.074	-0.043	52.233	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.905	0.941	52.819	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.792	-0.880	49.699	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.038	0.006	52.540	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.016	0.006	55.531	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.088	0.057	51.152	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.010	-0.004	53.740	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.096	-0.063	54.557	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.048	-0.021	56.413	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.028	-0.010	49.459	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.020	0.010	55.284	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.068	-0.041	56.975	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.057	0.030	55.659	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.040	0.012	50.342	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.923	0.956	56.460	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.047	-0.043	59.815	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.008	0.007	56.765	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.082	-0.042	58.119	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.013	0.007	52.385	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.003	0.002	51.576	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.033	-0.004	51.751	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.017	-0.010	47.606	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.863	0.930	48.544	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	LYS	1	1.003	0.993	40.783	0.012	0.012	0.000	0.000	0.000	0.000
267	A	267	HIS	0	0.053	0.030	44.079	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.036	0.008	44.086	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.020	-0.018	46.005	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.004	0.007	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.040	0.026	36.053	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.040	-0.015	39.236	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.057	0.009	34.270	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.940	-0.952	34.883	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	TRP	0	-0.086	-0.051	36.230	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.047	0.031	33.145	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.003	0.003	32.060	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.041	0.028	31.377	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	PRO	0	-0.042	-0.017	26.425	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.888	-0.946	27.475	0.013	0.013	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.018	-0.026	24.940	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.041	0.035	26.153	0.003	0.003	0.000	0.000	0.000	0.000
283	A	293	GLU	-1	-1.004	-1.008	32.915	0.058	0.058	0.000	0.000	0.000	0.000
284	A	294	SER	0	-0.025	-0.009	32.352	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	295	ASP	-1	-0.798	-0.898	28.516	0.105	0.105	0.000	0.000	0.000	0.000
286	A	296	SER	0	-0.001	0.022	28.981	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.857	-0.910	25.340	0.139	0.139	0.000	0.000	0.000	0.000
288	A	298	ASN	0	-0.061	-0.055	25.903	0.000	0.000	0.000	0.000	0.000	0.000
289	A	299	THR	0	-0.054	-0.044	29.565	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.059	0.031	32.347	0.000	0.000	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.024	0.018	28.417	0.002	0.002	0.000	0.000	0.000	0.000
292	A	302	ILE	0	-0.103	-0.048	27.063	0.007	0.007	0.000	0.000	0.000	0.000
293	A	303	PRO	0	0.070	0.044	25.321	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	304	ASP	-1	-0.701	-0.851	28.087	0.059	0.059	0.000	0.000	0.000	0.000
295	A	305	PHE	0	-0.003	-0.007	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	306	TYR	0	0.011	-0.005	26.313	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	307	ILE	0	0.009	0.014	31.610	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	308	GLU	-1	-0.773	-0.866	34.509	0.047	0.047	0.000	0.000	0.000	0.000
299	A	309	LYS	1	0.812	0.910	33.236	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	310	MET	0	-0.049	-0.024	34.296	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	311	ASN	0	-0.069	-0.054	36.997	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	312	ARG	1	0.816	0.911	38.665	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.044	-0.019	39.724	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	314	LYS	1	0.854	0.914	35.709	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	315	LEU	0	0.021	0.009	35.369	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	316	GLN	0	-0.062	-0.033	39.395	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	317	PRO	0	0.096	0.062	42.315	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	318	CYS	0	-0.012	-0.007	43.570	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	319	PRO	0	-0.022	0.010	46.340	0.000	0.000	0.000	0.000	0.000	0.000
310	A	320	GLN	0	0.029	0.013	48.206	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	321	VAL	0	-0.028	-0.001	52.170	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	322	HIS	0	0.007	-0.008	55.507	0.000	0.000	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.044	-0.011	58.494	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	324	HIS	0	0.037	0.020	55.854	0.000	0.000	0.000	0.000	0.000	0.000
315	A	325	LEU	0	-0.055	-0.021	58.628	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	326	PHE	0	-0.032	-0.029	54.947	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	327	PRO	0	-0.011	-0.007	56.963	0.000	0.000	0.000	0.000	0.000	0.000
318	A	328	THR	0	0.038	0.026	56.299	0.001	0.001	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.979	-0.976	56.673	0.016	0.016	0.000	0.000	0.000	0.000
320	A	330	LEU	0	-0.011	-0.017	53.472	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	331	PRO	0	-0.012	-0.003	51.570	0.001	0.001	0.000	0.000	0.000	0.000
322	A	332	PRO	0	0.027	0.000	48.446	0.000	0.000	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.905	-0.947	46.420	0.020	0.020	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.003	-0.009	46.644	0.001	0.001	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.071	-0.033	49.069	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	336	ALA	0	0.129	0.058	45.674	0.000	0.000	0.000	0.000	0.000	0.000
327	A	337	VAL	0	0.010	0.003	45.247	0.000	0.000	0.000	0.000	0.000	0.000
328	A	338	PHE	0	-0.020	-0.027	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	339	ASP	-1	-0.811	-0.885	49.496	0.023	0.023	0.000	0.000	0.000	0.000
330	A	340	LEU	0	0.019	0.018	44.492	0.000	0.000	0.000	0.000	0.000	0.000
331	A	341	LEU	0	-0.050	-0.037	48.611	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	342	ASN	0	-0.003	-0.012	50.950	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	343	SER	0	0.074	0.015	50.344	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	344	VAL	0	-0.022	0.007	48.351	0.000	0.000	0.000	0.000	0.000	0.000
335	A	345	LEU	0	-0.058	-0.027	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	346	VAL	0	-0.021	-0.028	54.859	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	347	THR	0	-0.022	-0.010	52.127	0.000	0.000	0.000	0.000	0.000	0.000
338	A	348	SER	0	-0.024	-0.027	53.208	0.000	0.000	0.000	0.000	0.000	0.000
339	A	349	LEU	0	-0.060	-0.016	55.675	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	350	PRO	0	0.056	0.014	58.784	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.004	0.020	56.216	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	352	LEU	0	-0.005	-0.006	58.723	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	353	TYR	0	-0.030	-0.016	60.479	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	354	ARG	1	0.964	0.986	62.825	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	355	VAL	0	-0.023	-0.004	60.276	0.000	0.000	0.000	0.000	0.000	0.000
346	A	356	PHE	0	-0.026	-0.017	59.858	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	357	PRO	0	0.078	0.042	64.707	0.000	0.000	0.000	0.000	0.000	0.000
348	A	358	THR	0	-0.059	-0.037	67.248	0.000	0.000	0.000	0.000	0.000	0.000
349	A	359	HIS	0	0.030	0.018	60.622	0.000	0.000	0.000	0.000	0.000	0.000
350	A	360	ASP	-1	-0.746	-0.877	64.357	0.007	0.007	0.000	0.000	0.000	0.000
351	A	361	ILE	0	0.001	0.008	60.122	0.000	0.000	0.000	0.000	0.000	0.000
352	A	362	PHE	0	0.031	0.022	62.419	0.000	0.000	0.000	0.000	0.000	0.000
353	A	363	LEU	0	-0.040	-0.020	66.716	0.000	0.000	0.000	0.000	0.000	0.000
354	A	364	ASP	-1	-0.781	-0.858	66.508	0.010	0.010	0.000	0.000	0.000	0.000
355	A	365	PRO	0	-0.001	-0.023	68.565	0.000	0.000	0.000	0.000	0.000	0.000
356	A	366	SER	0	0.009	-0.018	66.286	0.000	0.000	0.000	0.000	0.000	0.000
357	A	367	LEU	0	-0.002	0.004	63.124	0.000	0.000	0.000	0.000	0.000	0.000
358	A	368	LYS	1	0.844	0.930	67.202	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	369	THR	0	-0.036	-0.007	68.695	0.000	0.000	0.000	0.000	0.000	0.000
360	A	370	PRO	0	0.046	0.008	70.652	0.000	0.000	0.000	0.000	0.000	0.000
361	A	371	GLN	0	0.023	0.014	66.659	0.000	0.000	0.000	0.000	0.000	0.000
362	A	372	ASN	0	0.008	-0.001	65.280	0.001	0.001	0.000	0.000	0.000	0.000
363	A	373	ILE	0	0.001	0.011	66.402	0.000	0.000	0.000	0.000	0.000	0.000
364	A	374	ALA	0	0.029	0.003	68.309	0.000	0.000	0.000	0.000	0.000	0.000
365	A	375	PHE	0	-0.026	-0.017	60.587	0.000	0.000	0.000	0.000	0.000	0.000
366	A	376	LEU	0	-0.042	-0.015	62.692	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	THR	0	-0.053	-0.037	64.889	0.000	0.000	0.000	0.000	0.000	0.000
368	A	378	GLY	0	-0.003	0.017	65.002	0.000	0.000	0.000	0.000	0.000	0.000
369	A	379	THR	0	-0.046	-0.035	60.426	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	380	LEU	0	-0.013	0.002	59.960	0.000	0.000	0.000	0.000	0.000	0.000
371	A	381	PRO	0	-0.027	-0.005	55.281	0.001	0.001	0.000	0.000	0.000	0.000
372	A	382	LEU	0	0.013	0.002	52.665	0.001	0.001	0.000	0.000	0.000	0.000
373	A	383	ASP	-1	-0.893	-0.944	56.407	0.016	0.016	0.000	0.000	0.000	0.000
374	A	384	ILE	0	0.019	-0.013	58.089	0.000	0.000	0.000	0.000	0.000	0.000
375	A	385	GLU	-1	-0.927	-0.948	59.345	0.012	0.012	0.000	0.000	0.000	0.000
376	A	386	SER	0	-0.036	-0.015	54.315	0.000	0.000	0.000	0.000	0.000	0.000
377	A	387	GLN	0	-0.040	-0.035	53.225	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	388	GLU	-1	-0.761	-0.831	56.758	0.010	0.010	0.000	0.000	0.000	0.000
379	A	389	HIS	0	0.036	0.003	54.795	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	390	LEU	0	-0.031	-0.012	53.152	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	391	LEU	0	0.053	-0.006	55.844	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	392	ALA	0	-0.056	-0.016	58.835	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	393	GLN	0	-0.077	-0.044	53.170	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	394	LEU	0	-0.048	-0.023	58.407	0.000	0.000	0.000	0.000	0.000	0.000
385	A	395	ILE	0	-0.031	-0.023	60.864	0.000	0.000	0.000	0.000	0.000	0.000
386	A	396	ASP	-1	-0.766	-0.846	63.819	0.003	0.003	0.000	0.000	0.000	0.000
387	A	397	LYS	1	0.937	0.987	65.698	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	398	THR	0	0.058	0.017	65.853	0.000	0.000	0.000	0.000	0.000	0.000
389	A	399	GLY	0	-0.001	-0.007	68.639	0.000	0.000	0.000	0.000	0.000	0.000
390	A	400	THR	0	-0.038	-0.013	67.301	0.000	0.000	0.000	0.000	0.000	0.000
391	A	401	VAL	0	-0.026	-0.015	67.599	0.000	0.000	0.000	0.000	0.000	0.000
392	A	402	SER	0	-0.074	-0.079	63.738	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)