FMO DATABASE

FMODB ID: J2MM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7973348.70712
FMO2-HF: Nuclear repulsion	7798394.292746
FMO2-HF: Total energy	-174954.414374
FMO2-MP2: Total energy	-175473.200317

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.
-11.559	-9.44	11.286	-6.544	-6.863	-0.047

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 : -0.002 / q_NPA : -0.015

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	-0.047	-0.038	3.598	0.389	1.649	0.012	-0.652	-0.620	0.001
4	A	4	SER	0	-0.036	-0.056	6.255	0.269	0.269	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.026	0.010	8.305	-0.267	-0.267	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.815	-0.899	10.330	-0.423	-0.423	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.781	-0.859	7.635	-1.062	-1.062	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.025	0.023	6.053	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.002	0.012	9.993	0.098	0.098	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.005	0.002	13.576	0.054	0.054	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.034	-0.018	9.371	0.091	0.091	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.023	-0.026	11.891	0.069	0.069	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.855	0.910	14.364	0.307	0.307	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.832	0.890	13.189	0.490	0.490	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.769	0.869	13.989	0.414	0.414	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.023	0.030	17.240	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.029	-0.024	13.470	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.007	-0.006	14.943	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.018	-0.001	18.155	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.026	-0.007	20.988	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.014	-0.019	23.086	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.013	0.002	25.908	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.798	-0.884	23.609	-0.209	-0.209	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.026	-0.015	27.836	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.031	-0.012	31.095	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.008	0.011	30.605	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.024	-0.001	27.555	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.000	0.000	28.353	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.051	0.010	25.961	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.044	0.013	23.777	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	0.028	23.925	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.005	-0.019	20.205	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.803	-0.867	22.555	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.075	-0.085	16.664	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.028	0.021	19.943	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.002	-0.022	20.430	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.011	0.004	16.782	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.051	0.025	16.487	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.051	-0.021	17.472	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.825	-0.884	19.201	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.007	0.024	12.020	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.878	0.930	16.656	0.278	0.278	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.010	-0.014	18.173	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.022	-0.030	18.138	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.019	0.018	14.635	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.850	0.918	17.915	0.241	0.241	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.029	-0.014	21.266	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.009	0.000	19.021	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.020	0.004	19.910	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.005	0.005	21.724	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.837	0.904	21.209	0.159	0.159	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.707	0.816	21.608	0.114	0.114	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.023	-0.045	22.843	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.019	0.010	26.769	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.045	-0.022	28.835	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.865	-0.905	25.395	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.816	0.873	27.674	0.068	0.068	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.858	-0.914	31.650	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.819	-0.854	32.634	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.036	-0.007	29.109	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.786	-0.861	33.604	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.025	-0.013	32.202	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.066	-0.030	32.291	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.852	-0.941	31.933	-0.119	-0.119	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.026	-0.005	33.451	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.016	-0.010	34.158	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.042	0.026	31.598	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.014	-0.002	34.276	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.019	0.020	36.419	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.023	0.005	38.947	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.920	0.942	41.655	0.045	0.045	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.000	-0.012	42.513	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.006	0.021	38.719	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.059	0.018	35.209	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.101	-0.043	39.070	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.008	-0.024	41.870	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.019	-0.027	36.730	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.042	0.022	37.610	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.006	0.029	32.172	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.782	-0.868	36.600	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.030	-0.019	39.424	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.038	-0.036	35.965	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.012	0.008	29.092	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.047	-0.035	33.641	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.854	-0.913	29.351	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.053	-0.021	31.456	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.027	-0.011	33.129	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.009	-0.001	35.335	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.725	-0.812	36.441	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.009	0.006	36.720	0.003	0.003	0.000	0.000	0.000	0.000
91	A	159	TRP	0	-0.033	-0.030	35.362	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	160	THR	0	-0.046	-0.052	41.008	0.002	0.002	0.000	0.000	0.000	0.000
93	A	161	PRO	0	0.013	-0.001	41.682	0.000	0.000	0.000	0.000	0.000	0.000
94	A	162	PRO	0	0.003	-0.008	38.586	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	163	ARG	1	0.774	0.878	38.902	0.047	0.047	0.000	0.000	0.000	0.000
96	A	164	TYR	0	0.015	0.007	36.182	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	165	PHE	0	-0.025	-0.006	33.358	0.002	0.002	0.000	0.000	0.000	0.000
98	A	166	ASN	0	0.003	-0.013	34.398	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	167	MET	0	-0.001	0.009	28.426	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	168	MET	0	-0.021	0.005	31.797	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	169	PHE	0	0.012	0.013	29.775	0.003	0.003	0.000	0.000	0.000	0.000
102	A	170	GLN	0	-0.042	-0.027	34.801	0.004	0.004	0.000	0.000	0.000	0.000
103	A	171	ASP	-1	-0.853	-0.921	38.563	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	172	LEU	0	-0.055	-0.030	40.886	0.003	0.003	0.000	0.000	0.000	0.000
105	A	173	ARG	1	0.987	1.003	44.653	0.052	0.052	0.000	0.000	0.000	0.000
106	A	174	GLY	0	0.017	-0.004	45.980	0.002	0.002	0.000	0.000	0.000	0.000
107	A	175	PRO	0	-0.025	-0.012	48.327	0.000	0.000	0.000	0.000	0.000	0.000
108	A	176	ARG	1	0.985	0.977	50.811	0.042	0.042	0.000	0.000	0.000	0.000
109	A	177	GLY	0	0.062	0.046	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	178	GLY	0	-0.007	-0.004	48.798	0.001	0.001	0.000	0.000	0.000	0.000
111	A	179	ARG	1	0.979	0.973	43.376	0.047	0.047	0.000	0.000	0.000	0.000
112	A	180	GLY	0	0.010	0.006	48.320	0.000	0.000	0.000	0.000	0.000	0.000
113	A	181	LEU	0	-0.049	-0.022	48.438	0.000	0.000	0.000	0.000	0.000	0.000
114	A	182	LEU	0	-0.063	-0.012	42.235	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	183	ALA	0	-0.043	-0.014	41.360	0.002	0.002	0.000	0.000	0.000	0.000
116	A	184	TYR	0	-0.017	-0.047	36.990	0.000	0.000	0.000	0.000	0.000	0.000
117	A	185	LEU	0	-0.007	0.001	33.359	0.000	0.000	0.000	0.000	0.000	0.000
118	A	186	ARG	1	0.838	0.925	29.543	0.110	0.110	0.000	0.000	0.000	0.000
119	A	187	PRO	0	0.042	0.031	30.203	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	188	GLU	-1	-0.818	-0.893	28.406	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	189	THR	0	-0.008	-0.027	28.187	0.004	0.004	0.000	0.000	0.000	0.000
122	A	190	ALA	0	0.043	0.029	30.059	0.005	0.005	0.000	0.000	0.000	0.000
123	A	191	GLN	0	-0.015	-0.023	31.777	0.008	0.008	0.000	0.000	0.000	0.000
124	A	192	GLY	0	-0.014	-0.002	34.277	0.004	0.004	0.000	0.000	0.000	0.000
125	A	193	ILE	0	0.017	0.012	31.051	0.003	0.003	0.000	0.000	0.000	0.000
126	A	194	PHE	0	0.014	0.005	33.587	0.005	0.005	0.000	0.000	0.000	0.000
127	A	195	VAL	0	-0.053	-0.029	37.913	0.004	0.004	0.000	0.000	0.000	0.000
128	A	196	ASN	0	-0.034	-0.014	38.614	0.005	0.005	0.000	0.000	0.000	0.000
129	A	197	PHE	0	0.028	0.032	39.344	0.001	0.001	0.000	0.000	0.000	0.000
130	A	198	LYS	1	0.806	0.877	40.771	0.038	0.038	0.000	0.000	0.000	0.000
131	A	199	ASN	0	0.022	0.007	42.811	0.004	0.004	0.000	0.000	0.000	0.000
132	A	200	VAL	0	0.041	0.018	38.495	0.000	0.000	0.000	0.000	0.000	0.000
133	A	201	LEU	0	-0.014	0.023	41.766	0.001	0.001	0.000	0.000	0.000	0.000
134	A	202	ASP	-1	-0.816	-0.891	43.566	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	203	ALA	0	-0.057	-0.027	43.579	0.001	0.001	0.000	0.000	0.000	0.000
136	A	204	THR	0	-0.021	-0.028	40.427	0.000	0.000	0.000	0.000	0.000	0.000
137	A	205	SER	0	-0.044	-0.010	43.695	0.002	0.002	0.000	0.000	0.000	0.000
138	A	206	ARG	1	0.787	0.871	36.720	0.057	0.057	0.000	0.000	0.000	0.000
139	A	207	LYS	1	0.883	0.926	41.819	0.036	0.036	0.000	0.000	0.000	0.000
140	A	208	LEU	0	-0.024	-0.017	40.049	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	209	GLY	0	-0.004	0.026	37.025	0.002	0.002	0.000	0.000	0.000	0.000
142	A	210	PHE	0	0.000	-0.014	35.769	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	211	GLY	0	0.041	0.007	33.182	0.001	0.001	0.000	0.000	0.000	0.000
144	A	212	ILE	0	-0.043	-0.007	33.239	0.001	0.001	0.000	0.000	0.000	0.000
145	A	213	ALA	0	0.028	0.020	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	214	GLN	0	-0.018	-0.018	28.652	0.006	0.006	0.000	0.000	0.000	0.000
147	A	215	ILE	0	-0.012	-0.011	23.851	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	216	GLY	0	0.018	0.015	26.146	0.008	0.008	0.000	0.000	0.000	0.000
149	A	217	LYS	1	0.805	0.885	25.081	0.170	0.170	0.000	0.000	0.000	0.000
150	A	218	ALA	0	-0.008	0.012	26.666	0.012	0.012	0.000	0.000	0.000	0.000
151	A	219	PHE	0	-0.011	-0.011	27.087	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	220	ARG	1	0.909	0.939	25.370	0.125	0.125	0.000	0.000	0.000	0.000
153	A	221	ASN	0	-0.008	0.005	28.225	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	222	GLU	-1	-0.716	-0.842	24.906	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	223	ILE	0	0.053	0.033	28.230	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	224	THR	0	-0.031	-0.035	25.967	0.000	0.000	0.000	0.000	0.000	0.000
157	A	225	PRO	0	-0.026	0.013	23.629	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	226	ARG	1	0.838	0.901	20.091	0.117	0.117	0.000	0.000	0.000	0.000
159	A	227	ASN	0	0.026	-0.001	14.299	0.009	0.009	0.000	0.000	0.000	0.000
160	A	228	PHE	0	0.062	0.025	13.077	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	229	ILE	0	0.040	0.019	15.097	0.035	0.035	0.000	0.000	0.000	0.000
162	A	230	PHE	0	-0.010	0.005	11.134	0.028	0.028	0.000	0.000	0.000	0.000
163	A	231	ARG	1	0.790	0.882	16.939	0.165	0.165	0.000	0.000	0.000	0.000
164	A	232	VAL	0	0.021	0.018	20.219	0.012	0.012	0.000	0.000	0.000	0.000
165	A	233	ARG	1	0.817	0.895	22.492	0.133	0.133	0.000	0.000	0.000	0.000
166	A	234	GLU	-1	-0.830	-0.900	24.830	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	235	PHE	0	-0.044	-0.010	21.656	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	236	GLU	-1	-0.791	-0.881	21.715	-0.202	-0.202	0.000	0.000	0.000	0.000
169	A	237	GLN	0	0.009	0.008	21.633	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	238	MET	0	-0.042	-0.018	18.940	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	239	GLU	-1	-0.760	-0.843	23.689	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	240	ILE	0	-0.006	-0.014	25.845	0.000	0.000	0.000	0.000	0.000	0.000
173	A	241	GLU	-1	-0.827	-0.912	28.758	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	242	TYR	0	-0.027	-0.043	31.078	0.002	0.002	0.000	0.000	0.000	0.000
175	A	243	PHE	0	0.001	0.000	33.075	0.004	0.004	0.000	0.000	0.000	0.000
176	A	244	VAL	0	0.026	0.002	34.534	0.002	0.002	0.000	0.000	0.000	0.000
177	A	245	ARG	1	0.898	0.927	37.833	0.021	0.021	0.000	0.000	0.000	0.000
178	A	246	PRO	0	0.004	-0.015	39.788	0.001	0.001	0.000	0.000	0.000	0.000
179	A	247	GLY	0	-0.009	0.012	40.901	0.001	0.001	0.000	0.000	0.000	0.000
180	A	248	GLU	-1	-0.840	-0.903	37.692	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	249	ASP	-1	-0.763	-0.860	35.314	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	250	GLU	-1	-0.848	-0.921	32.926	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	251	TYR	0	-0.040	-0.008	31.769	0.002	0.002	0.000	0.000	0.000	0.000
184	A	252	TRP	0	0.008	-0.018	30.956	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	253	HIS	0	0.017	0.012	27.086	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	254	ARG	1	0.833	0.881	26.022	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	255	TYR	0	-0.004	0.015	25.991	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	256	TRP	0	0.034	0.006	25.461	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	257	VAL	0	0.003	0.010	21.669	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	258	GLU	-1	-0.828	-0.887	21.360	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	259	GLU	-1	-0.859	-0.908	21.516	-0.081	-0.081	0.000	0.000	0.000	0.000
192	A	260	ARG	1	0.826	0.912	19.637	0.125	0.125	0.000	0.000	0.000	0.000
193	A	261	LEU	0	-0.002	-0.004	15.321	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	262	LYS	1	0.841	0.915	16.202	0.043	0.043	0.000	0.000	0.000	0.000
195	A	263	TRP	0	0.078	0.034	16.813	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	264	TRP	0	0.000	-0.026	13.224	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	265	GLN	0	0.014	0.009	12.290	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	266	GLU	-1	-0.849	-0.881	13.384	-0.135	-0.135	0.000	0.000	0.000	0.000
199	A	267	MET	0	-0.077	-0.032	13.766	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	268	GLY	0	-0.024	-0.022	10.473	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	269	LEU	0	-0.041	0.005	8.059	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	270	SER	0	0.014	-0.023	5.432	0.171	0.171	0.000	0.000	0.000	0.000
203	A	271	ARG	1	0.861	0.930	8.120	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	272	GLU	-1	-0.863	-0.935	7.780	0.265	0.265	0.000	0.000	0.000	0.000
205	A	273	ASN	0	-0.051	-0.035	3.584	0.125	0.280	0.002	-0.032	-0.125	0.000
206	A	274	LEU	0	-0.001	0.015	7.764	-0.103	-0.103	0.000	0.000	0.000	0.000
207	A	275	VAL	0	-0.044	-0.041	11.327	0.061	0.061	0.000	0.000	0.000	0.000
208	A	276	PRO	0	-0.018	-0.009	14.352	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	277	TYR	0	-0.006	0.004	17.767	0.025	0.025	0.000	0.000	0.000	0.000
210	A	278	GLN	0	-0.013	0.000	19.986	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	279	GLN	0	-0.042	-0.035	23.525	0.010	0.010	0.000	0.000	0.000	0.000
212	A	280	PRO	0	0.011	0.018	25.525	0.002	0.002	0.000	0.000	0.000	0.000
213	A	281	PRO	0	0.028	-0.004	28.606	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	282	GLU	-1	-0.899	-0.957	30.449	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	283	SER	0	-0.086	-0.037	27.067	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	284	SER	0	-0.038	-0.002	29.130	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	285	ALA	0	0.028	0.012	30.806	0.002	0.002	0.000	0.000	0.000	0.000
218	A	286	HIS	0	-0.031	-0.026	32.891	0.001	0.001	0.000	0.000	0.000	0.000
219	A	287	TYR	0	-0.041	-0.016	32.547	0.003	0.003	0.000	0.000	0.000	0.000
220	A	288	ALA	0	-0.019	0.007	30.515	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	289	LYS	1	0.796	0.870	32.357	0.020	0.020	0.000	0.000	0.000	0.000
222	A	290	ALA	0	-0.004	-0.008	29.250	0.005	0.005	0.000	0.000	0.000	0.000
223	A	291	THR	0	-0.005	-0.004	24.734	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	292	VAL	0	-0.031	-0.017	21.090	0.010	0.010	0.000	0.000	0.000	0.000
225	A	293	ASP	-1	-0.799	-0.883	19.652	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	294	ILE	0	-0.017	-0.013	14.650	0.018	0.018	0.000	0.000	0.000	0.000
227	A	295	LEU	0	-0.004	-0.008	14.129	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	296	TYR	0	-0.011	-0.050	5.475	0.015	0.015	0.000	0.000	0.000	0.000
229	A	297	ARG	1	0.905	0.950	6.180	-0.339	-0.339	0.000	0.000	0.000	0.000
230	A	298	PHE	0	0.023	0.009	5.790	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	299	PRO	0	-0.006	0.000	4.745	0.154	0.195	-0.001	-0.004	-0.036	0.000
232	A	300	HIS	0	-0.032	-0.009	6.917	0.080	0.080	0.000	0.000	0.000	0.000
233	A	301	GLY	0	0.000	0.002	9.692	0.056	0.056	0.000	0.000	0.000	0.000
234	A	302	SER	0	-0.043	-0.024	10.758	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	303	LEU	0	-0.022	-0.008	12.221	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	304	GLU	-1	-0.822	-0.890	13.356	-0.177	-0.177	0.000	0.000	0.000	0.000
237	A	305	LEU	0	-0.066	-0.019	11.513	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	306	GLU	-1	-0.766	-0.892	15.703	-0.158	-0.158	0.000	0.000	0.000	0.000
239	A	307	GLY	0	0.016	0.035	19.020	0.013	0.013	0.000	0.000	0.000	0.000
240	A	308	ILE	0	-0.023	-0.024	20.899	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	309	ALA	0	0.044	0.024	24.458	0.011	0.011	0.000	0.000	0.000	0.000
242	A	310	GLN	0	-0.022	-0.030	27.611	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	311	ARG	1	0.747	0.828	30.076	0.070	0.070	0.000	0.000	0.000	0.000
244	A	312	THR	0	0.097	0.035	33.775	0.000	0.000	0.000	0.000	0.000	0.000
245	A	313	ASP	-1	-0.730	-0.836	37.062	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	314	PHE	0	0.024	0.018	36.330	0.000	0.000	0.000	0.000	0.000	0.000
247	A	315	ASP	-1	-0.755	-0.834	35.324	-0.056	-0.056	0.000	0.000	0.000	0.000
248	A	316	LEU	0	0.005	-0.005	38.264	0.000	0.000	0.000	0.000	0.000	0.000
249	A	317	GLY	0	0.029	0.006	40.859	0.001	0.001	0.000	0.000	0.000	0.000
250	A	318	SER	0	-0.026	-0.020	40.892	0.002	0.002	0.000	0.000	0.000	0.000
251	A	319	HIS	0	-0.049	-0.017	38.269	0.003	0.003	0.000	0.000	0.000	0.000
252	A	320	THR	0	-0.066	-0.013	43.491	0.000	0.000	0.000	0.000	0.000	0.000
253	A	321	LYS	1	0.895	0.957	46.346	0.033	0.033	0.000	0.000	0.000	0.000
254	A	322	ASP	-1	-0.813	-0.900	49.726	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	323	GLN	0	0.024	0.001	46.329	0.002	0.002	0.000	0.000	0.000	0.000
256	A	324	GLU	-1	-0.781	-0.864	50.017	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	325	ALA	0	-0.042	-0.010	52.793	0.001	0.001	0.000	0.000	0.000	0.000
258	A	326	LEU	0	-0.096	-0.050	47.639	0.001	0.001	0.000	0.000	0.000	0.000
259	A	327	GLY	0	-0.014	-0.002	48.736	0.001	0.001	0.000	0.000	0.000	0.000
260	A	328	ILE	0	-0.052	-0.027	44.103	0.000	0.000	0.000	0.000	0.000	0.000
261	A	329	THR	0	-0.053	-0.037	42.151	0.002	0.002	0.000	0.000	0.000	0.000
262	A	330	ALA	0	0.002	0.014	39.819	0.001	0.001	0.000	0.000	0.000	0.000
263	A	331	ARG	1	0.881	0.929	40.497	0.032	0.032	0.000	0.000	0.000	0.000
264	A	332	VAL	0	0.033	0.025	41.874	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	333	LEU	0	-0.034	-0.008	42.727	0.002	0.002	0.000	0.000	0.000	0.000
266	A	334	ARG	1	0.849	0.908	45.434	0.025	0.025	0.000	0.000	0.000	0.000
267	A	335	ASN	0	-0.005	-0.020	45.567	0.000	0.000	0.000	0.000	0.000	0.000
268	A	336	GLU	-1	-0.927	-0.965	48.873	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	337	HIS	0	-0.039	-0.016	49.187	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	338	SER	0	-0.034	-0.011	46.793	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	339	THR	0	0.031	-0.004	49.093	0.002	0.002	0.000	0.000	0.000	0.000
272	A	340	GLN	0	-0.039	-0.033	46.421	0.001	0.001	0.000	0.000	0.000	0.000
273	A	341	ARG	1	0.838	0.911	48.563	0.027	0.027	0.000	0.000	0.000	0.000
274	A	342	LEU	0	-0.008	0.001	42.543	0.000	0.000	0.000	0.000	0.000	0.000
275	A	343	ALA	0	-0.002	-0.009	44.080	0.000	0.000	0.000	0.000	0.000	0.000
276	A	344	TYR	0	0.031	0.026	43.916	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	345	ARG	1	0.817	0.899	46.000	0.026	0.026	0.000	0.000	0.000	0.000
278	A	346	ASP	-1	-0.848	-0.905	48.882	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	347	PRO	0	-0.047	-0.012	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	348	GLU	-1	-0.942	-0.961	49.205	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	349	THR	0	-0.018	-0.018	51.753	0.001	0.001	0.000	0.000	0.000	0.000
282	A	350	GLY	0	0.033	0.004	53.153	0.000	0.000	0.000	0.000	0.000	0.000
283	A	351	LYS	1	0.881	0.953	50.888	0.019	0.019	0.000	0.000	0.000	0.000
284	A	352	TRP	0	0.057	0.009	49.970	0.000	0.000	0.000	0.000	0.000	0.000
285	A	353	PHE	0	-0.040	-0.035	43.383	0.002	0.002	0.000	0.000	0.000	0.000
286	A	354	VAL	0	0.045	0.022	41.715	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	355	PRO	0	-0.038	-0.015	39.632	0.002	0.002	0.000	0.000	0.000	0.000
288	A	356	TYR	0	-0.017	-0.028	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	357	VAL	0	-0.025	-0.007	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	358	ILE	0	-0.052	-0.018	28.828	0.002	0.002	0.000	0.000	0.000	0.000
291	A	359	GLU	-1	-0.788	-0.891	27.473	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	360	PRO	0	-0.036	-0.012	23.969	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	361	SER	0	-0.025	-0.028	23.738	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	362	ALA	0	0.029	0.015	19.162	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	363	GLY	0	0.035	0.020	18.979	0.007	0.007	0.000	0.000	0.000	0.000
296	A	364	VAL	0	-0.023	-0.026	17.363	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	365	ASP	-1	-0.792	-0.878	16.247	-0.323	-0.323	0.000	0.000	0.000	0.000
298	A	366	ARG	1	0.820	0.899	14.262	0.164	0.164	0.000	0.000	0.000	0.000
299	A	367	GLY	0	0.072	0.031	12.525	-0.062	-0.062	0.000	0.000	0.000	0.000
300	A	368	VAL	0	-0.034	-0.023	11.831	-0.071	-0.071	0.000	0.000	0.000	0.000
301	A	369	LEU	0	-0.016	-0.004	9.116	-0.122	-0.122	0.000	0.000	0.000	0.000
302	A	370	ALA	0	0.030	0.021	8.183	-0.221	-0.221	0.000	0.000	0.000	0.000
303	A	371	LEU	0	0.002	-0.001	6.861	-0.216	-0.216	0.000	0.000	0.000	0.000
304	A	372	LEU	0	-0.045	-0.029	7.003	-0.228	-0.228	0.000	0.000	0.000	0.000
305	A	373	ALA	0	-0.015	-0.016	4.792	-0.617	-0.542	-0.001	-0.029	-0.044	0.000
306	A	374	GLU	-1	-0.740	-0.806	2.453	-3.916	-2.702	2.183	-1.694	-1.704	-0.016
307	A	375	ALA	0	0.014	0.007	3.031	-3.075	-1.520	0.272	-0.789	-1.038	-0.008
308	A	376	PHE	0	-0.058	-0.014	3.720	0.171	0.844	0.005	-0.263	-0.415	0.000
309	A	377	THR	0	0.015	0.012	1.960	-5.094	-8.111	8.806	-3.039	-2.751	-0.024
310	A	378	ARG	1	0.772	0.831	3.616	0.212	0.375	0.008	-0.042	-0.130	0.000
311	A	379	GLU	-1	-0.784	-0.859	6.831	0.660	0.660	0.000	0.000	0.000	0.000
312	A	380	GLU	-1	-0.901	-0.947	9.603	0.184	0.184	0.000	0.000	0.000	0.000
313	A	381	LEU	0	-0.031	-0.019	13.123	0.002	0.002	0.000	0.000	0.000	0.000
314	A	382	PRO	0	-0.004	-0.011	15.866	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	383	ASN	0	-0.104	-0.064	18.580	0.002	0.002	0.000	0.000	0.000	0.000
316	A	384	GLY	0	0.036	0.023	19.037	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	385	GLU	-1	-0.913	-0.934	17.485	0.041	0.041	0.000	0.000	0.000	0.000
318	A	386	GLU	-1	-0.806	-0.879	10.918	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	387	ARG	1	0.667	0.798	10.584	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	388	ILE	0	0.033	0.026	7.714	0.064	0.064	0.000	0.000	0.000	0.000
321	A	389	VAL	0	-0.040	-0.036	7.241	0.158	0.158	0.000	0.000	0.000	0.000
322	A	390	LEU	0	-0.005	0.010	6.267	-0.430	-0.430	0.000	0.000	0.000	0.000
323	A	391	LYS	1	0.848	0.928	5.962	0.399	0.399	0.000	0.000	0.000	0.000
324	A	392	LEU	0	-0.005	-0.009	7.715	0.019	0.019	0.000	0.000	0.000	0.000
325	A	393	LYS	1	0.919	0.969	10.069	0.385	0.385	0.000	0.000	0.000	0.000
326	A	394	PRO	0	0.050	0.018	12.460	0.001	0.001	0.000	0.000	0.000	0.000
327	A	395	GLN	0	0.008	-0.012	15.528	-0.031	-0.031	0.000	0.000	0.000	0.000
328	A	396	LEU	0	-0.051	-0.026	13.986	0.026	0.026	0.000	0.000	0.000	0.000
329	A	397	ALA	0	0.009	0.028	14.338	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	398	PRO	0	-0.002	0.005	14.617	0.061	0.061	0.000	0.000	0.000	0.000
331	A	399	ILE	0	-0.042	-0.041	17.465	0.048	0.048	0.000	0.000	0.000	0.000
332	A	400	LYS	1	0.792	0.908	17.735	0.257	0.257	0.000	0.000	0.000	0.000
333	A	401	VAL	0	0.018	0.008	19.522	0.007	0.007	0.000	0.000	0.000	0.000
334	A	402	ALA	0	0.003	0.011	20.894	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	403	VAL	0	-0.015	-0.008	22.625	0.012	0.012	0.000	0.000	0.000	0.000
336	A	404	ILE	0	-0.023	-0.023	21.930	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	405	PRO	0	-0.009	0.005	26.625	0.009	0.009	0.000	0.000	0.000	0.000
338	A	406	LEU	0	0.021	0.010	28.700	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	407	VAL	0	-0.025	-0.015	30.282	0.001	0.001	0.000	0.000	0.000	0.000
340	A	408	LYS	1	0.797	0.885	27.744	0.103	0.103	0.000	0.000	0.000	0.000
341	A	409	ASN	0	0.024	0.020	33.998	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	410	ARG	1	0.838	0.924	37.134	0.046	0.046	0.000	0.000	0.000	0.000
343	A	411	PRO	0	0.055	0.031	37.685	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	412	GLU	-1	-0.744	-0.868	38.815	-0.048	-0.048	0.000	0.000	0.000	0.000
345	A	413	ILE	0	0.001	0.010	33.705	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	414	THR	0	-0.002	-0.011	33.499	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	415	GLU	-1	-0.868	-0.917	34.677	-0.063	-0.063	0.000	0.000	0.000	0.000
348	A	416	TYR	0	-0.020	-0.040	33.639	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	417	ALA	0	0.010	0.004	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	418	LYS	1	0.860	0.944	31.425	0.087	0.087	0.000	0.000	0.000	0.000
351	A	419	ARG	1	0.873	0.922	33.232	0.053	0.053	0.000	0.000	0.000	0.000
352	A	420	LEU	0	0.003	0.014	29.772	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	421	LYS	1	0.943	0.970	28.187	0.120	0.120	0.000	0.000	0.000	0.000
354	A	422	ALA	0	-0.049	-0.022	29.871	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	423	ARG	1	0.813	0.875	32.320	0.057	0.057	0.000	0.000	0.000	0.000
356	A	424	LEU	0	0.043	0.002	26.622	0.000	0.000	0.000	0.000	0.000	0.000
357	A	425	LEU	0	-0.035	-0.012	27.381	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	426	ALA	0	-0.019	-0.013	29.078	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	427	LEU	0	-0.055	-0.007	27.525	0.005	0.005	0.000	0.000	0.000	0.000
360	A	428	GLY	0	0.015	0.008	29.077	0.004	0.004	0.000	0.000	0.000	0.000
361	A	429	LEU	0	-0.038	-0.013	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	430	GLY	0	0.046	0.022	23.136	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	431	ARG	1	0.815	0.897	21.975	0.219	0.219	0.000	0.000	0.000	0.000
364	A	432	VAL	0	0.049	0.038	22.545	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	433	LEU	0	-0.059	-0.033	22.773	0.006	0.006	0.000	0.000	0.000	0.000
366	A	434	TYR	0	-0.039	-0.057	25.134	0.009	0.009	0.000	0.000	0.000	0.000
367	A	435	GLU	-1	-0.754	-0.832	22.610	-0.195	-0.195	0.000	0.000	0.000	0.000
368	A	436	ASP	-1	-0.739	-0.872	26.520	-0.106	-0.106	0.000	0.000	0.000	0.000
369	A	437	THR	0	-0.064	-0.046	23.990	0.006	0.006	0.000	0.000	0.000	0.000
370	A	438	GLY	0	0.001	-0.004	26.975	0.005	0.005	0.000	0.000	0.000	0.000
371	A	439	ASN	0	0.007	-0.009	25.373	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	440	ILE	0	0.098	0.046	24.011	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	441	GLY	0	0.076	0.047	21.774	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	442	LYS	1	0.912	0.964	20.285	0.144	0.144	0.000	0.000	0.000	0.000
375	A	443	ALA	0	-0.009	-0.006	20.174	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	444	TYR	0	0.023	-0.013	18.275	-0.033	-0.033	0.000	0.000	0.000	0.000
377	A	445	ARG	1	0.877	0.950	12.405	0.247	0.247	0.000	0.000	0.000	0.000
378	A	446	ARG	1	0.865	0.912	15.305	0.195	0.195	0.000	0.000	0.000	0.000
379	A	447	HIS	0	-0.024	-0.038	16.110	-0.059	-0.059	0.000	0.000	0.000	0.000
380	A	448	ASP	-1	-0.709	-0.803	12.044	-0.275	-0.275	0.000	0.000	0.000	0.000
381	A	449	GLU	-1	-0.811	-0.867	11.103	-0.534	-0.534	0.000	0.000	0.000	0.000
382	A	450	VAL	0	-0.048	-0.031	11.837	-0.084	-0.084	0.000	0.000	0.000	0.000
383	A	451	GLY	0	0.068	0.037	11.405	-0.014	-0.014	0.000	0.000	0.000	0.000
384	A	452	THR	0	-0.092	-0.030	12.053	0.038	0.038	0.000	0.000	0.000	0.000
385	A	453	PRO	0	0.015	0.015	14.553	0.005	0.005	0.000	0.000	0.000	0.000
386	A	454	PHE	0	0.036	0.009	15.536	0.034	0.034	0.000	0.000	0.000	0.000
387	A	455	ALA	0	-0.012	-0.004	18.929	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	456	VAL	0	0.031	0.016	21.027	0.017	0.017	0.000	0.000	0.000	0.000
389	A	457	THR	0	-0.074	-0.044	24.649	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	458	VAL	0	0.023	0.015	27.209	0.007	0.007	0.000	0.000	0.000	0.000
391	A	459	ASP	-1	-0.799	-0.879	31.021	-0.046	-0.046	0.000	0.000	0.000	0.000
392	A	460	TYR	0	0.056	-0.002	33.660	0.000	0.000	0.000	0.000	0.000	0.000
393	A	461	ASP	-1	-0.753	-0.846	35.705	-0.026	-0.026	0.000	0.000	0.000	0.000
394	A	462	THR	0	0.027	0.004	33.193	0.000	0.000	0.000	0.000	0.000	0.000
395	A	463	ILE	0	-0.046	-0.018	35.655	0.000	0.000	0.000	0.000	0.000	0.000
396	A	464	GLY	0	0.046	0.010	38.715	0.001	0.001	0.000	0.000	0.000	0.000
397	A	465	GLN	0	-0.097	-0.040	40.494	0.002	0.002	0.000	0.000	0.000	0.000
398	A	466	SER	0	-0.015	-0.027	39.645	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	467	LYS	1	0.780	0.861	38.204	0.023	0.023	0.000	0.000	0.000	0.000
400	A	468	ASP	-1	-0.799	-0.866	41.757	-0.016	-0.016	0.000	0.000	0.000	0.000
401	A	469	GLY	0	0.021	0.015	44.744	0.002	0.002	0.000	0.000	0.000	0.000
402	A	470	THR	0	-0.077	-0.057	43.398	0.000	0.000	0.000	0.000	0.000	0.000
403	A	471	THR	0	0.032	0.006	42.586	0.000	0.000	0.000	0.000	0.000	0.000
404	A	472	ARG	1	0.914	0.952	39.554	0.010	0.010	0.000	0.000	0.000	0.000
405	A	473	LEU	0	0.013	0.011	35.591	0.000	0.000	0.000	0.000	0.000	0.000
406	A	474	LYS	1	0.862	0.953	36.545	0.036	0.036	0.000	0.000	0.000	0.000
407	A	475	ASP	-1	-0.850	-0.889	36.084	-0.043	-0.043	0.000	0.000	0.000	0.000
408	A	476	THR	0	-0.004	-0.001	33.138	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	477	VAL	0	-0.007	-0.023	28.956	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	478	THR	0	-0.027	0.005	26.377	0.004	0.004	0.000	0.000	0.000	0.000
411	A	479	VAL	0	0.003	-0.018	22.224	-0.012	-0.012	0.000	0.000	0.000	0.000
412	A	480	ARG	1	0.839	0.905	14.948	0.165	0.165	0.000	0.000	0.000	0.000
413	A	481	ASP	-1	-0.821	-0.909	15.229	-0.135	-0.135	0.000	0.000	0.000	0.000
414	A	482	ARG	1	0.717	0.828	10.683	0.502	0.502	0.000	0.000	0.000	0.000
415	A	483	ASP	-1	-0.803	-0.876	10.162	-0.391	-0.391	0.000	0.000	0.000	0.000
416	A	484	THR	0	0.038	0.001	12.088	0.059	0.059	0.000	0.000	0.000	0.000
417	A	485	MET	0	-0.065	-0.015	14.429	0.015	0.015	0.000	0.000	0.000	0.000
418	A	486	GLU	-1	-0.918	-0.947	16.783	0.020	0.020	0.000	0.000	0.000	0.000
419	A	487	GLN	0	-0.012	-0.022	19.892	-0.038	-0.038	0.000	0.000	0.000	0.000
420	A	488	ILE	0	0.030	0.032	22.920	0.011	0.011	0.000	0.000	0.000	0.000
421	A	489	ARG	1	0.803	0.878	26.039	0.028	0.028	0.000	0.000	0.000	0.000
422	A	490	LEU	0	-0.006	0.016	27.006	0.005	0.005	0.000	0.000	0.000	0.000
423	A	491	HIS	0	0.033	-0.009	30.902	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	492	VAL	0	-0.006	-0.009	31.599	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	493	ASP	-1	-0.802	-0.883	31.960	-0.050	-0.050	0.000	0.000	0.000	0.000
426	A	494	GLU	-1	-0.859	-0.927	30.852	-0.027	-0.027	0.000	0.000	0.000	0.000
427	A	495	LEU	0	-0.029	-0.012	25.438	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	496	GLU	-1	-0.759	-0.861	27.380	-0.073	-0.073	0.000	0.000	0.000	0.000
429	A	497	GLY	0	0.016	0.015	28.206	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	498	PHE	0	-0.009	-0.008	21.609	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	499	LEU	0	0.027	0.014	22.508	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	500	ARG	1	0.855	0.910	23.585	0.064	0.064	0.000	0.000	0.000	0.000
433	A	501	GLU	-1	-0.840	-0.888	24.303	-0.050	-0.050	0.000	0.000	0.000	0.000
434	A	502	ARG	1	0.859	0.929	19.190	0.063	0.063	0.000	0.000	0.000	0.000
435	A	503	LEU	0	-0.030	-0.013	19.099	-0.022	-0.022	0.000	0.000	0.000	0.000
436	A	504	ARG	1	0.811	0.900	21.081	0.053	0.053	0.000	0.000	0.000	0.000
437	A	505	TRP	0	0.061	0.027	17.882	-0.003	-0.003	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)