FMO DATABASE

FMODB ID: N233Q

Calculation Name: 1ATI-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: 1ATI

Chain ID: A

ChEMBL ID:
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UniProt ID: P56206

Base Structure: X-ray

Registration Date: 2023-09-26

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	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7955212.1706
FMO2-HF: Nuclear repulsion	7780259.289055
FMO2-HF: Total energy	-174952.881544
FMO2-MP2: Total energy	-175471.816902

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:ALA)

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

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.
-12.914	-10.952	13.463	-7.646	-7.78	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.010

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	SER	0	-0.052	-0.040	3.855	0.575	1.850	-0.011	-0.626	-0.638	0.002
4	A	4	SER	0	-0.022	-0.019	6.404	0.216	0.216	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.015	-0.001	9.029	-0.215	-0.215	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.849	-0.945	10.847	-0.388	-0.388	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.766	-0.845	7.857	-1.062	-1.062	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.031	0.019	6.311	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.005	0.019	10.352	0.082	0.082	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.018	0.011	13.799	0.049	0.049	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.020	-0.006	9.559	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.031	-0.032	11.977	0.057	0.057	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.869	0.929	14.477	0.307	0.307	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.809	0.866	13.046	0.553	0.553	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.786	0.872	14.118	0.458	0.458	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.016	0.022	17.354	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.039	-0.022	13.404	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.015	-0.011	15.237	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.020	-0.002	18.238	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.025	-0.006	21.288	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.019	0.003	23.264	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.025	-0.001	26.085	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.821	-0.885	24.118	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.021	-0.017	27.999	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.029	-0.012	31.266	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.011	0.010	30.740	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.043	-0.007	27.805	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.021	-0.003	28.076	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.035	-0.007	25.906	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.037	0.014	24.069	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.011	0.030	24.410	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.010	-0.016	20.384	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.805	-0.884	22.319	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.053	-0.083	16.729	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.017	0.021	20.104	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.031	-0.029	20.789	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.007	0.000	16.732	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.079	0.042	16.726	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.076	-0.036	17.788	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.818	-0.875	19.086	-0.244	-0.244	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.031	0.042	11.986	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.876	0.930	16.581	0.283	0.283	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.012	-0.021	18.175	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.041	-0.039	17.891	0.030	0.030	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.011	0.016	14.705	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.867	0.917	17.976	0.237	0.237	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.020	-0.012	21.374	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.022	0.005	19.199	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.027	0.009	20.154	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.002	0.005	21.965	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.826	0.897	21.504	0.163	0.163	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.738	0.847	21.352	0.115	0.115	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.022	-0.032	23.154	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.004	-0.002	26.968	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.052	-0.033	29.025	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.845	-0.914	25.661	-0.106	-0.106	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.778	0.887	28.042	0.065	0.065	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.850	-0.918	31.582	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.828	-0.875	32.848	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.044	-0.019	28.944	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.799	-0.868	33.677	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.012	-0.005	32.395	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.062	-0.035	32.253	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.914	-0.970	32.041	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.013	0.021	33.694	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.027	0.017	33.982	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.039	0.011	32.010	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.031	-0.005	34.732	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.005	-0.003	36.698	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.027	0.005	39.147	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.900	0.924	41.795	0.042	0.042	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.017	-0.006	42.605	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.027	38.820	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.052	0.005	35.659	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.110	-0.042	39.506	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.006	-0.041	41.792	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.008	0.000	36.926	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.005	-0.001	37.435	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.014	0.014	32.359	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.794	-0.862	36.861	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.028	-0.016	39.925	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.049	-0.035	35.888	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.015	0.014	29.378	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.050	-0.042	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.855	-0.918	29.472	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.040	-0.010	31.742	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.020	-0.009	33.639	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.021	-0.011	35.518	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.773	-0.864	36.776	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.002	0.001	37.063	0.003	0.003	0.000	0.000	0.000	0.000
91	A	159	TRP	0	-0.027	-0.028	35.886	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	160	THR	0	-0.001	0.017	41.456	0.001	0.001	0.000	0.000	0.000	0.000
93	A	161	PRO	0	-0.020	-0.005	42.116	0.001	0.001	0.000	0.000	0.000	0.000
94	A	162	PRO	0	0.043	-0.011	38.727	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	163	ARG	1	0.776	0.869	39.156	0.040	0.040	0.000	0.000	0.000	0.000
96	A	164	TYR	0	0.015	0.008	36.985	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	165	PHE	0	-0.032	0.000	33.305	0.001	0.001	0.000	0.000	0.000	0.000
98	A	166	ASN	0	0.013	-0.016	34.926	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	167	MET	0	-0.013	0.004	28.943	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	168	MET	0	0.013	0.023	32.286	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	169	PHE	0	0.005	0.004	30.203	0.003	0.003	0.000	0.000	0.000	0.000
102	A	170	GLN	0	-0.042	-0.019	35.334	0.003	0.003	0.000	0.000	0.000	0.000
103	A	171	ASP	-1	-0.871	-0.940	39.073	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	172	LEU	0	-0.059	-0.029	41.013	0.003	0.003	0.000	0.000	0.000	0.000
105	A	173	ARG	1	0.974	0.988	44.683	0.050	0.050	0.000	0.000	0.000	0.000
106	A	174	GLY	0	-0.002	-0.011	46.055	0.003	0.003	0.000	0.000	0.000	0.000
107	A	175	PRO	0	-0.011	-0.006	48.622	0.000	0.000	0.000	0.000	0.000	0.000
108	A	176	ARG	1	1.011	1.000	51.459	0.040	0.040	0.000	0.000	0.000	0.000
109	A	177	GLY	0	0.067	0.038	48.448	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	178	GLY	0	-0.022	-0.008	49.340	0.001	0.001	0.000	0.000	0.000	0.000
111	A	179	ARG	1	1.020	0.995	44.311	0.042	0.042	0.000	0.000	0.000	0.000
112	A	180	GLY	0	-0.001	0.000	48.593	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	181	LEU	0	-0.066	-0.028	48.645	0.000	0.000	0.000	0.000	0.000	0.000
114	A	182	LEU	0	-0.031	0.005	42.161	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	183	ALA	0	-0.048	-0.019	41.592	0.002	0.002	0.000	0.000	0.000	0.000
116	A	184	TYR	0	-0.015	-0.038	37.205	0.000	0.000	0.000	0.000	0.000	0.000
117	A	185	LEU	0	0.005	0.024	33.646	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.824	0.902	29.813	0.104	0.104	0.000	0.000	0.000	0.000
119	A	187	PRO	0	0.025	0.015	30.516	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	188	GLU	-1	-0.805	-0.899	28.720	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	189	THR	0	-0.007	-0.018	28.275	0.005	0.005	0.000	0.000	0.000	0.000
122	A	190	ALA	0	0.066	0.047	30.350	0.004	0.004	0.000	0.000	0.000	0.000
123	A	191	GLN	0	0.024	-0.003	32.124	0.007	0.007	0.000	0.000	0.000	0.000
124	A	192	GLY	0	-0.019	0.003	34.576	0.004	0.004	0.000	0.000	0.000	0.000
125	A	193	ILE	0	0.018	0.011	30.945	0.003	0.003	0.000	0.000	0.000	0.000
126	A	194	PHE	0	0.017	0.011	33.370	0.005	0.005	0.000	0.000	0.000	0.000
127	A	195	VAL	0	-0.058	-0.030	37.926	0.004	0.004	0.000	0.000	0.000	0.000
128	A	196	ASN	0	-0.047	-0.029	38.699	0.004	0.004	0.000	0.000	0.000	0.000
129	A	197	PHE	0	0.026	0.033	39.419	0.001	0.001	0.000	0.000	0.000	0.000
130	A	198	LYS	1	0.810	0.882	41.044	0.036	0.036	0.000	0.000	0.000	0.000
131	A	199	ASN	0	0.021	0.005	42.781	0.003	0.003	0.000	0.000	0.000	0.000
132	A	200	VAL	0	0.030	0.012	38.453	0.000	0.000	0.000	0.000	0.000	0.000
133	A	201	LEU	0	-0.026	0.007	41.704	0.001	0.001	0.000	0.000	0.000	0.000
134	A	202	ASP	-1	-0.836	-0.900	43.676	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	203	ALA	0	-0.033	-0.024	43.818	0.001	0.001	0.000	0.000	0.000	0.000
136	A	204	THR	0	-0.021	-0.015	40.357	0.000	0.000	0.000	0.000	0.000	0.000
137	A	205	SER	0	-0.040	-0.010	43.653	0.002	0.002	0.000	0.000	0.000	0.000
138	A	206	ARG	1	0.820	0.897	37.275	0.055	0.055	0.000	0.000	0.000	0.000
139	A	207	LYS	1	0.891	0.937	42.229	0.035	0.035	0.000	0.000	0.000	0.000
140	A	208	LEU	0	-0.030	-0.029	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	209	GLY	0	0.012	0.062	37.145	0.002	0.002	0.000	0.000	0.000	0.000
142	A	210	PHE	0	-0.030	-0.055	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	211	GLY	0	0.052	0.022	33.110	0.002	0.002	0.000	0.000	0.000	0.000
144	A	212	ILE	0	-0.048	-0.017	33.145	0.000	0.000	0.000	0.000	0.000	0.000
145	A	213	ALA	0	0.007	0.012	28.335	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	214	GLN	0	0.025	-0.003	28.528	0.004	0.004	0.000	0.000	0.000	0.000
147	A	215	ILE	0	-0.010	-0.011	23.607	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	216	GLY	0	0.014	0.008	26.203	0.008	0.008	0.000	0.000	0.000	0.000
149	A	217	LYS	1	0.815	0.893	25.441	0.164	0.164	0.000	0.000	0.000	0.000
150	A	218	ALA	0	-0.019	0.008	26.732	0.012	0.012	0.000	0.000	0.000	0.000
151	A	219	PHE	0	-0.025	-0.026	27.277	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	220	ARG	1	0.956	0.989	25.685	0.112	0.112	0.000	0.000	0.000	0.000
153	A	221	ASN	0	-0.012	-0.009	28.540	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	222	GLU	-1	-0.723	-0.861	25.111	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	223	ILE	0	0.036	0.034	28.421	0.000	0.000	0.000	0.000	0.000	0.000
156	A	224	THR	0	-0.012	-0.023	26.224	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	225	PRO	0	-0.033	-0.007	23.932	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	226	ARG	1	0.840	0.927	20.170	0.094	0.094	0.000	0.000	0.000	0.000
159	A	227	ASN	0	0.029	-0.012	15.819	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	228	PHE	0	0.063	0.019	13.674	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	229	ILE	0	0.039	0.021	15.043	0.031	0.031	0.000	0.000	0.000	0.000
162	A	230	PHE	0	-0.022	0.005	11.596	0.022	0.022	0.000	0.000	0.000	0.000
163	A	231	ARG	1	0.790	0.891	17.604	0.144	0.144	0.000	0.000	0.000	0.000
164	A	232	VAL	0	0.021	0.021	20.437	0.000	0.000	0.000	0.000	0.000	0.000
165	A	233	ARG	1	0.846	0.910	23.076	0.123	0.123	0.000	0.000	0.000	0.000
166	A	234	GLU	-1	-0.809	-0.870	25.252	-0.144	-0.144	0.000	0.000	0.000	0.000
167	A	235	PHE	0	-0.050	-0.021	21.761	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	236	GLU	-1	-0.782	-0.879	22.003	-0.198	-0.198	0.000	0.000	0.000	0.000
169	A	237	GLN	0	-0.009	-0.007	21.778	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	238	MET	0	-0.029	-0.007	18.733	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	239	GLU	-1	-0.780	-0.860	23.702	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	240	ILE	0	0.009	-0.008	25.773	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	241	GLU	-1	-0.827	-0.905	28.726	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	242	TYR	0	-0.041	-0.057	31.018	0.002	0.002	0.000	0.000	0.000	0.000
175	A	243	PHE	0	-0.002	-0.007	32.980	0.004	0.004	0.000	0.000	0.000	0.000
176	A	244	VAL	0	0.029	0.003	34.547	0.001	0.001	0.000	0.000	0.000	0.000
177	A	245	ARG	1	0.935	0.967	37.722	0.018	0.018	0.000	0.000	0.000	0.000
178	A	246	PRO	0	-0.009	-0.018	40.094	0.001	0.001	0.000	0.000	0.000	0.000
179	A	247	GLY	0	-0.024	0.002	40.313	0.001	0.001	0.000	0.000	0.000	0.000
180	A	248	GLU	-1	-0.852	-0.934	37.546	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	249	ASP	-1	-0.753	-0.848	35.536	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	250	GLU	-1	-0.844	-0.925	33.387	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	251	TYR	0	-0.054	-0.013	32.102	0.003	0.003	0.000	0.000	0.000	0.000
184	A	252	TRP	0	0.014	-0.009	31.105	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	253	HIS	0	0.035	0.030	26.732	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	254	ARG	1	0.854	0.888	25.517	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	255	TYR	0	-0.022	0.015	26.052	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	256	TRP	0	0.047	-0.001	25.411	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	257	VAL	0	0.008	0.020	21.750	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	258	GLU	-1	-0.854	-0.906	21.321	0.003	0.003	0.000	0.000	0.000	0.000
191	A	259	GLU	-1	-0.854	-0.907	20.968	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	260	ARG	1	0.851	0.917	19.696	0.119	0.119	0.000	0.000	0.000	0.000
193	A	261	LEU	0	-0.027	-0.002	15.576	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	262	LYS	1	0.885	0.930	16.171	0.036	0.036	0.000	0.000	0.000	0.000
195	A	263	TRP	0	0.040	0.008	16.902	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	264	TRP	0	-0.004	-0.042	13.386	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	265	GLN	0	0.014	0.009	12.268	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	266	GLU	-1	-0.850	-0.873	12.979	-0.149	-0.149	0.000	0.000	0.000	0.000
199	A	267	MET	0	-0.100	-0.052	13.749	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	268	GLY	0	-0.047	-0.032	10.440	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	269	LEU	0	-0.016	0.022	7.926	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	270	SER	0	0.010	-0.019	5.548	0.143	0.143	0.000	0.000	0.000	0.000
203	A	271	ARG	1	0.883	0.935	8.193	-0.100	-0.100	0.000	0.000	0.000	0.000
204	A	272	GLU	-1	-0.881	-0.940	7.793	0.336	0.336	0.000	0.000	0.000	0.000
205	A	273	ASN	0	-0.056	-0.038	3.901	0.216	0.319	-0.001	-0.013	-0.089	0.000
206	A	274	LEU	0	-0.005	0.009	8.175	-0.099	-0.099	0.000	0.000	0.000	0.000
207	A	275	VAL	0	-0.030	-0.031	11.581	0.057	0.057	0.000	0.000	0.000	0.000
208	A	276	PRO	0	-0.024	-0.006	14.449	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	277	TYR	0	-0.003	0.008	18.042	0.021	0.021	0.000	0.000	0.000	0.000
210	A	278	GLN	0	0.010	0.005	20.037	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	279	GLN	0	-0.046	-0.043	23.520	0.009	0.009	0.000	0.000	0.000	0.000
212	A	280	PRO	0	-0.006	0.013	25.670	0.000	0.000	0.000	0.000	0.000	0.000
213	A	281	PRO	0	0.032	-0.017	28.625	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	282	GLU	-1	-0.913	-0.950	30.688	0.010	0.010	0.000	0.000	0.000	0.000
215	A	283	SER	0	-0.073	-0.041	27.115	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	284	SER	0	-0.026	0.005	29.205	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	285	ALA	0	0.023	0.019	30.633	0.001	0.001	0.000	0.000	0.000	0.000
218	A	286	HIS	0	-0.014	-0.023	32.703	0.000	0.000	0.000	0.000	0.000	0.000
219	A	287	TYR	0	-0.024	-0.002	32.619	0.002	0.002	0.000	0.000	0.000	0.000
220	A	288	ALA	0	-0.020	-0.006	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	289	LYS	1	0.799	0.876	32.742	0.012	0.012	0.000	0.000	0.000	0.000
222	A	290	ALA	0	0.021	0.005	29.555	0.005	0.005	0.000	0.000	0.000	0.000
223	A	291	THR	0	-0.023	-0.016	25.212	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	292	VAL	0	-0.031	-0.005	21.006	0.009	0.009	0.000	0.000	0.000	0.000
225	A	293	ASP	-1	-0.827	-0.889	19.495	-0.051	-0.051	0.000	0.000	0.000	0.000
226	A	294	ILE	0	-0.022	-0.010	14.650	0.020	0.020	0.000	0.000	0.000	0.000
227	A	295	LEU	0	-0.027	-0.019	13.942	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	296	TYR	0	-0.002	-0.044	5.171	-0.050	0.043	-0.001	-0.004	-0.087	0.000
229	A	297	ARG	1	0.932	0.961	6.521	-0.413	-0.413	0.000	0.000	0.000	0.000
230	A	298	PHE	0	0.019	0.007	6.056	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	299	PRO	0	-0.013	0.001	5.394	0.160	0.160	0.000	0.000	0.000	0.000
232	A	300	HIS	0	-0.035	-0.021	7.288	0.085	0.085	0.000	0.000	0.000	0.000
233	A	301	GLY	0	0.014	0.014	9.821	0.044	0.044	0.000	0.000	0.000	0.000
234	A	302	SER	0	-0.043	-0.022	10.653	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	303	LEU	0	-0.034	-0.006	12.114	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	304	GLU	-1	-0.822	-0.904	13.619	-0.132	-0.132	0.000	0.000	0.000	0.000
237	A	305	LEU	0	-0.078	-0.024	11.696	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	306	GLU	-1	-0.786	-0.889	15.691	-0.147	-0.147	0.000	0.000	0.000	0.000
239	A	307	GLY	0	0.039	0.036	18.928	0.015	0.015	0.000	0.000	0.000	0.000
240	A	308	ILE	0	-0.031	-0.016	21.096	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	309	ALA	0	0.034	0.025	24.622	0.011	0.011	0.000	0.000	0.000	0.000
242	A	310	GLN	0	-0.025	-0.035	27.831	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	311	ARG	1	0.757	0.823	29.995	0.061	0.061	0.000	0.000	0.000	0.000
244	A	312	THR	0	0.046	0.024	33.869	0.000	0.000	0.000	0.000	0.000	0.000
245	A	313	ASP	-1	-0.738	-0.839	37.136	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	314	PHE	0	0.024	0.014	36.318	0.001	0.001	0.000	0.000	0.000	0.000
247	A	315	ASP	-1	-0.811	-0.854	35.185	-0.048	-0.048	0.000	0.000	0.000	0.000
248	A	316	LEU	0	0.011	-0.004	38.084	0.000	0.000	0.000	0.000	0.000	0.000
249	A	317	GLY	0	0.016	0.010	40.709	0.001	0.001	0.000	0.000	0.000	0.000
250	A	318	SER	0	-0.041	-0.042	40.611	0.002	0.002	0.000	0.000	0.000	0.000
251	A	319	HIS	0	-0.060	-0.024	38.589	0.002	0.002	0.000	0.000	0.000	0.000
252	A	320	THR	0	-0.019	0.018	43.691	0.000	0.000	0.000	0.000	0.000	0.000
253	A	321	LYS	1	0.879	0.953	46.472	0.030	0.030	0.000	0.000	0.000	0.000
254	A	322	ASP	-1	-0.817	-0.913	50.236	-0.025	-0.025	0.000	0.000	0.000	0.000
255	A	323	GLN	0	0.040	0.006	46.520	0.002	0.002	0.000	0.000	0.000	0.000
256	A	324	GLU	-1	-0.815	-0.880	50.032	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	325	ALA	0	-0.034	-0.009	52.548	0.001	0.001	0.000	0.000	0.000	0.000
258	A	326	LEU	0	-0.111	-0.048	47.954	0.001	0.001	0.000	0.000	0.000	0.000
259	A	327	GLY	0	-0.006	-0.014	49.293	0.000	0.000	0.000	0.000	0.000	0.000
260	A	328	ILE	0	-0.040	-0.011	43.974	0.000	0.000	0.000	0.000	0.000	0.000
261	A	329	THR	0	-0.051	-0.030	42.288	0.002	0.002	0.000	0.000	0.000	0.000
262	A	330	ALA	0	0.004	0.019	40.029	0.001	0.001	0.000	0.000	0.000	0.000
263	A	331	ARG	1	0.933	0.969	40.556	0.026	0.026	0.000	0.000	0.000	0.000
264	A	332	VAL	0	0.040	0.007	42.175	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	333	LEU	0	-0.058	-0.025	43.265	0.002	0.002	0.000	0.000	0.000	0.000
266	A	334	ARG	1	0.877	0.929	46.100	0.021	0.021	0.000	0.000	0.000	0.000
267	A	335	ASN	0	0.005	-0.008	45.589	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	336	GLU	-1	-0.947	-0.975	49.049	-0.025	-0.025	0.000	0.000	0.000	0.000
269	A	337	HIS	0	-0.032	-0.012	49.095	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	338	SER	0	-0.020	0.002	46.822	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	339	THR	0	0.035	0.001	49.209	0.002	0.002	0.000	0.000	0.000	0.000
272	A	340	GLN	0	-0.044	-0.032	46.542	0.001	0.001	0.000	0.000	0.000	0.000
273	A	341	ARG	1	0.827	0.899	48.823	0.025	0.025	0.000	0.000	0.000	0.000
274	A	342	LEU	0	-0.015	-0.004	42.504	0.000	0.000	0.000	0.000	0.000	0.000
275	A	343	ALA	0	0.000	-0.002	44.604	0.001	0.001	0.000	0.000	0.000	0.000
276	A	344	TYR	0	0.031	0.015	44.328	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	345	ARG	1	0.864	0.924	46.454	0.023	0.023	0.000	0.000	0.000	0.000
278	A	346	ASP	-1	-0.876	-0.925	49.165	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	347	PRO	0	-0.069	-0.005	47.994	0.000	0.000	0.000	0.000	0.000	0.000
280	A	348	GLU	-1	-0.950	-0.972	49.268	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	349	THR	0	0.022	-0.001	51.791	0.000	0.000	0.000	0.000	0.000	0.000
282	A	350	GLY	0	0.041	0.003	54.001	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	351	LYS	1	0.865	0.942	50.776	0.016	0.016	0.000	0.000	0.000	0.000
284	A	352	TRP	0	0.069	0.020	49.831	0.000	0.000	0.000	0.000	0.000	0.000
285	A	353	PHE	0	-0.045	-0.038	43.345	0.002	0.002	0.000	0.000	0.000	0.000
286	A	354	VAL	0	0.066	0.030	41.980	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	355	PRO	0	-0.047	-0.021	39.829	0.002	0.002	0.000	0.000	0.000	0.000
288	A	356	TYR	0	-0.023	-0.038	36.950	0.000	0.000	0.000	0.000	0.000	0.000
289	A	357	VAL	0	0.002	0.002	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	358	ILE	0	-0.050	-0.016	28.847	0.002	0.002	0.000	0.000	0.000	0.000
291	A	359	GLU	-1	-0.827	-0.910	27.773	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	360	PRO	0	-0.026	-0.001	23.956	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	361	SER	0	-0.010	-0.023	23.685	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	362	ALA	0	0.029	0.014	18.861	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	363	GLY	0	0.055	0.024	18.795	0.006	0.006	0.000	0.000	0.000	0.000
296	A	364	VAL	0	-0.036	-0.037	17.362	-0.035	-0.035	0.000	0.000	0.000	0.000
297	A	365	ASP	-1	-0.782	-0.875	16.372	-0.316	-0.316	0.000	0.000	0.000	0.000
298	A	366	ARG	1	0.825	0.903	14.310	0.128	0.128	0.000	0.000	0.000	0.000
299	A	367	GLY	0	0.083	0.035	12.547	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	368	VAL	0	-0.041	-0.018	11.712	-0.088	-0.088	0.000	0.000	0.000	0.000
301	A	369	LEU	0	-0.014	-0.019	9.434	-0.131	-0.131	0.000	0.000	0.000	0.000
302	A	370	ALA	0	0.017	0.017	8.381	-0.214	-0.214	0.000	0.000	0.000	0.000
303	A	371	LEU	0	0.004	-0.002	6.855	-0.230	-0.230	0.000	0.000	0.000	0.000
304	A	372	LEU	0	-0.050	-0.022	6.906	-0.278	-0.278	0.000	0.000	0.000	0.000
305	A	373	ALA	0	-0.008	-0.009	5.056	-0.721	-0.665	-0.001	-0.014	-0.041	0.000
306	A	374	GLU	-1	-0.765	-0.839	2.701	-4.131	-2.528	0.905	-1.203	-1.306	-0.012
307	A	375	ALA	0	0.009	0.008	2.672	-4.075	-2.128	0.984	-1.340	-1.592	-0.015
308	A	376	PHE	0	-0.056	-0.021	3.925	-0.101	0.650	0.003	-0.309	-0.445	-0.001
309	A	377	THR	0	0.039	0.027	1.982	-5.300	-9.383	11.565	-4.092	-3.390	-0.018
310	A	378	ARG	1	0.735	0.814	3.443	0.639	0.856	0.020	-0.045	-0.192	0.000
311	A	379	GLU	-1	-0.803	-0.874	6.853	0.512	0.512	0.000	0.000	0.000	0.000
312	A	380	GLU	-1	-0.913	-0.959	9.249	0.178	0.178	0.000	0.000	0.000	0.000
313	A	381	LEU	0	-0.027	-0.024	12.674	0.001	0.001	0.000	0.000	0.000	0.000
314	A	382	PRO	0	-0.002	-0.002	15.609	0.006	0.006	0.000	0.000	0.000	0.000
315	A	383	ASN	0	-0.099	-0.060	18.958	0.006	0.006	0.000	0.000	0.000	0.000
316	A	384	GLY	0	0.028	0.017	18.639	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	385	GLU	-1	-0.930	-0.944	17.094	0.010	0.010	0.000	0.000	0.000	0.000
318	A	386	GLU	-1	-0.774	-0.848	11.049	-0.186	-0.186	0.000	0.000	0.000	0.000
319	A	387	ARG	1	0.668	0.801	10.520	0.104	0.104	0.000	0.000	0.000	0.000
320	A	388	ILE	0	0.010	0.013	7.736	0.022	0.022	0.000	0.000	0.000	0.000
321	A	389	VAL	0	-0.023	-0.032	7.252	0.171	0.171	0.000	0.000	0.000	0.000
322	A	390	LEU	0	-0.020	0.003	6.228	-0.462	-0.462	0.000	0.000	0.000	0.000
323	A	391	LYS	1	0.873	0.928	5.631	0.616	0.616	0.000	0.000	0.000	0.000
324	A	392	LEU	0	0.009	0.005	7.391	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	393	LYS	1	0.919	0.964	9.780	0.413	0.413	0.000	0.000	0.000	0.000
326	A	394	PRO	0	0.064	0.015	12.113	0.006	0.006	0.000	0.000	0.000	0.000
327	A	395	GLN	0	-0.008	-0.013	15.179	-0.041	-0.041	0.000	0.000	0.000	0.000
328	A	396	LEU	0	-0.016	-0.008	13.502	0.029	0.029	0.000	0.000	0.000	0.000
329	A	397	ALA	0	-0.010	0.021	14.473	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	398	PRO	0	0.005	0.014	14.678	0.067	0.067	0.000	0.000	0.000	0.000
331	A	399	ILE	0	-0.051	-0.044	17.333	0.053	0.053	0.000	0.000	0.000	0.000
332	A	400	LYS	1	0.818	0.918	17.841	0.282	0.282	0.000	0.000	0.000	0.000
333	A	401	VAL	0	0.019	0.011	19.503	0.002	0.002	0.000	0.000	0.000	0.000
334	A	402	ALA	0	0.015	0.017	20.913	0.001	0.001	0.000	0.000	0.000	0.000
335	A	403	VAL	0	-0.010	0.000	22.687	0.011	0.011	0.000	0.000	0.000	0.000
336	A	404	ILE	0	-0.021	-0.031	22.047	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	405	PRO	0	0.004	0.032	26.762	0.010	0.010	0.000	0.000	0.000	0.000
338	A	406	LEU	0	0.023	-0.003	28.928	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	407	VAL	0	-0.034	-0.021	30.607	0.000	0.000	0.000	0.000	0.000	0.000
340	A	408	LYS	1	0.878	0.925	28.164	0.118	0.118	0.000	0.000	0.000	0.000
341	A	409	ASN	0	0.029	0.026	33.848	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	410	ARG	1	0.855	0.927	37.157	0.054	0.054	0.000	0.000	0.000	0.000
343	A	411	PRO	0	0.046	0.029	37.411	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	412	GLU	-1	-0.747	-0.877	39.134	-0.056	-0.056	0.000	0.000	0.000	0.000
345	A	413	ILE	0	-0.014	0.005	33.897	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	414	THR	0	-0.004	-0.009	33.595	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	415	GLU	-1	-0.860	-0.915	34.731	-0.071	-0.071	0.000	0.000	0.000	0.000
348	A	416	TYR	0	-0.022	-0.043	33.610	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	417	ALA	0	0.027	0.012	30.818	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	418	LYS	1	0.867	0.944	31.777	0.101	0.101	0.000	0.000	0.000	0.000
351	A	419	ARG	1	0.864	0.923	33.351	0.063	0.063	0.000	0.000	0.000	0.000
352	A	420	LEU	0	0.029	0.025	29.992	0.000	0.000	0.000	0.000	0.000	0.000
353	A	421	LYS	1	0.937	0.960	28.334	0.136	0.136	0.000	0.000	0.000	0.000
354	A	422	ALA	0	-0.035	-0.019	29.829	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	423	ARG	1	0.822	0.900	32.542	0.069	0.069	0.000	0.000	0.000	0.000
356	A	424	LEU	0	0.025	-0.006	26.737	0.000	0.000	0.000	0.000	0.000	0.000
357	A	425	LEU	0	-0.048	-0.020	27.409	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	426	ALA	0	-0.005	-0.002	29.260	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	427	LEU	0	-0.067	-0.014	27.740	0.005	0.005	0.000	0.000	0.000	0.000
360	A	428	GLY	0	-0.003	0.007	28.690	0.003	0.003	0.000	0.000	0.000	0.000
361	A	429	LEU	0	-0.017	-0.009	23.750	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	430	GLY	0	0.034	0.009	22.763	-0.020	-0.020	0.000	0.000	0.000	0.000
363	A	431	ARG	1	0.814	0.894	22.212	0.240	0.240	0.000	0.000	0.000	0.000
364	A	432	VAL	0	0.052	0.045	22.728	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	433	LEU	0	-0.053	-0.041	22.847	0.006	0.006	0.000	0.000	0.000	0.000
366	A	434	TYR	0	-0.008	-0.011	25.164	0.006	0.006	0.000	0.000	0.000	0.000
367	A	435	GLU	-1	-0.773	-0.848	22.547	-0.224	-0.224	0.000	0.000	0.000	0.000
368	A	436	ASP	-1	-0.872	-0.958	26.248	-0.126	-0.126	0.000	0.000	0.000	0.000
369	A	437	THR	0	-0.031	-0.034	24.413	0.008	0.008	0.000	0.000	0.000	0.000
370	A	438	GLY	0	-0.024	-0.015	27.172	0.005	0.005	0.000	0.000	0.000	0.000
371	A	439	ASN	0	0.016	-0.008	25.519	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	440	ILE	0	0.075	0.036	24.256	-0.014	-0.014	0.000	0.000	0.000	0.000
373	A	441	GLY	0	0.061	0.034	22.244	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	442	LYS	1	0.922	0.961	20.586	0.179	0.179	0.000	0.000	0.000	0.000
375	A	443	ALA	0	-0.012	-0.001	19.977	-0.030	-0.030	0.000	0.000	0.000	0.000
376	A	444	TYR	0	0.041	0.001	18.297	-0.037	-0.037	0.000	0.000	0.000	0.000
377	A	445	ARG	1	0.889	0.958	12.323	0.326	0.326	0.000	0.000	0.000	0.000
378	A	446	ARG	1	0.865	0.903	15.098	0.222	0.222	0.000	0.000	0.000	0.000
379	A	447	HIS	0	-0.014	-0.034	15.750	-0.072	-0.072	0.000	0.000	0.000	0.000
380	A	448	ASP	-1	-0.728	-0.792	11.709	-0.355	-0.355	0.000	0.000	0.000	0.000
381	A	449	GLU	-1	-0.798	-0.864	11.012	-0.640	-0.640	0.000	0.000	0.000	0.000
382	A	450	VAL	0	-0.076	-0.040	11.368	-0.115	-0.115	0.000	0.000	0.000	0.000
383	A	451	GLY	0	0.031	0.026	11.389	0.016	0.016	0.000	0.000	0.000	0.000
384	A	452	THR	0	-0.070	-0.034	12.012	0.036	0.036	0.000	0.000	0.000	0.000
385	A	453	PRO	0	0.016	0.004	14.779	0.007	0.007	0.000	0.000	0.000	0.000
386	A	454	PHE	0	0.027	0.013	15.720	0.033	0.033	0.000	0.000	0.000	0.000
387	A	455	ALA	0	0.008	0.008	19.012	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	456	VAL	0	0.018	0.018	21.258	0.018	0.018	0.000	0.000	0.000	0.000
389	A	457	THR	0	-0.054	-0.023	24.399	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	458	VAL	0	0.005	-0.005	27.027	0.009	0.009	0.000	0.000	0.000	0.000
391	A	459	ASP	-1	-0.809	-0.900	30.863	-0.062	-0.062	0.000	0.000	0.000	0.000
392	A	460	TYR	0	0.057	-0.006	33.336	0.000	0.000	0.000	0.000	0.000	0.000
393	A	461	ASP	-1	-0.764	-0.846	35.438	-0.036	-0.036	0.000	0.000	0.000	0.000
394	A	462	THR	0	0.026	0.022	33.136	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	463	ILE	0	-0.072	-0.016	35.505	0.001	0.001	0.000	0.000	0.000	0.000
396	A	464	GLY	0	0.057	0.005	38.522	0.002	0.002	0.000	0.000	0.000	0.000
397	A	465	GLN	0	-0.109	-0.039	40.418	0.003	0.003	0.000	0.000	0.000	0.000
398	A	466	SER	0	-0.025	-0.017	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	467	LYS	1	0.823	0.885	38.272	0.034	0.034	0.000	0.000	0.000	0.000
400	A	468	ASP	-1	-0.839	-0.910	41.979	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	469	GLY	0	0.021	0.012	44.585	0.002	0.002	0.000	0.000	0.000	0.000
402	A	470	THR	0	-0.127	-0.062	43.239	0.000	0.000	0.000	0.000	0.000	0.000
403	A	471	THR	0	0.050	0.007	42.404	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	472	ARG	1	0.955	0.977	39.330	0.019	0.019	0.000	0.000	0.000	0.000
405	A	473	LEU	0	-0.008	-0.017	35.555	0.000	0.000	0.000	0.000	0.000	0.000
406	A	474	LYS	1	0.870	0.949	36.770	0.045	0.045	0.000	0.000	0.000	0.000
407	A	475	ASP	-1	-0.816	-0.872	35.925	-0.052	-0.052	0.000	0.000	0.000	0.000
408	A	476	THR	0	0.011	0.016	32.987	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	477	VAL	0	-0.009	-0.015	28.728	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	478	THR	0	-0.012	0.001	25.998	0.006	0.006	0.000	0.000	0.000	0.000
411	A	479	VAL	0	0.006	-0.015	22.098	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	480	ARG	1	0.822	0.888	14.912	0.223	0.223	0.000	0.000	0.000	0.000
413	A	481	ASP	-1	-0.857	-0.935	15.434	-0.182	-0.182	0.000	0.000	0.000	0.000
414	A	482	ARG	1	0.746	0.867	10.687	0.589	0.589	0.000	0.000	0.000	0.000
415	A	483	ASP	-1	-0.800	-0.883	10.221	-0.476	-0.476	0.000	0.000	0.000	0.000
416	A	484	THR	0	0.053	0.016	12.280	0.040	0.040	0.000	0.000	0.000	0.000
417	A	485	MET	0	-0.050	-0.013	14.254	0.018	0.018	0.000	0.000	0.000	0.000
418	A	486	GLU	-1	-0.933	-0.954	16.703	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	487	GLN	0	-0.017	-0.014	19.923	-0.038	-0.038	0.000	0.000	0.000	0.000
420	A	488	ILE	0	0.036	0.037	22.883	0.012	0.012	0.000	0.000	0.000	0.000
421	A	489	ARG	1	0.815	0.877	25.869	0.042	0.042	0.000	0.000	0.000	0.000
422	A	490	LEU	0	-0.018	0.005	26.766	0.006	0.006	0.000	0.000	0.000	0.000
423	A	491	HIS	0	0.011	-0.010	30.504	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	492	VAL	0	-0.006	-0.015	31.659	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	493	ASP	-1	-0.805	-0.897	31.951	-0.059	-0.059	0.000	0.000	0.000	0.000
426	A	494	GLU	-1	-0.864	-0.928	31.006	-0.041	-0.041	0.000	0.000	0.000	0.000
427	A	495	LEU	0	-0.010	-0.010	25.606	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	496	GLU	-1	-0.801	-0.881	27.347	-0.085	-0.085	0.000	0.000	0.000	0.000
429	A	497	GLY	0	0.014	0.002	27.860	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	498	PHE	0	0.006	0.006	21.658	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	499	LEU	0	0.036	0.006	22.603	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	500	ARG	1	0.880	0.940	23.398	0.073	0.073	0.000	0.000	0.000	0.000
433	A	501	GLU	-1	-0.863	-0.908	23.896	-0.065	-0.065	0.000	0.000	0.000	0.000
434	A	502	ARG	1	0.889	0.947	18.860	0.081	0.081	0.000	0.000	0.000	0.000
435	A	503	LEU	0	-0.043	-0.017	18.824	-0.025	-0.025	0.000	0.000	0.000	0.000
436	A	504	ARG	1	0.829	0.914	20.874	0.064	0.064	0.000	0.000	0.000	0.000
437	A	505	TRP	0	0.050	0.020	18.032	-0.002	-0.002	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

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