FMO DATABASE

FMODB ID: 9Y6Q2

Calculation Name: 1OTC-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OTC

Chain ID: A

ChEMBL ID:

UniProt ID: P29549

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	460
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8349668.831484
FMO2-HF: Nuclear repulsion	8169947.225859
FMO2-HF: Total energy	-179721.605625
FMO2-MP2: Total energy	-180259.364368

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:36:ACE )

Summations of interaction energy for fragment #1(A:36:ACE )

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.
2.456	3.765	0.064	-0.547	-0.824	-0.002

Interaction energy analysis for fragmet #1(A:36:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

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	38	TYR	0	-0.100	-0.058	3.223	1.180	2.342	0.064	-0.525	-0.701	-0.002
4	A	39	VAL	0	0.022	0.018	6.042	0.013	0.013	0.000	0.000	0.000	0.000
5	A	40	GLU	-1	-0.875	-0.950	9.713	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	41	LEU	0	0.000	-0.007	12.829	0.000	0.000	0.000	0.000	0.000	0.000
7	A	42	ALA	0	0.001	-0.005	15.555	0.005	0.005	0.000	0.000	0.000	0.000
8	A	43	LYS	1	0.871	0.940	14.860	0.291	0.291	0.000	0.000	0.000	0.000
9	A	44	ALA	0	-0.012	0.019	14.118	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	45	SER	0	0.029	0.006	14.545	0.062	0.062	0.000	0.000	0.000	0.000
11	A	46	LEU	0	0.011	-0.013	16.502	0.015	0.015	0.000	0.000	0.000	0.000
12	A	47	THR	0	-0.008	0.004	18.915	0.019	0.019	0.000	0.000	0.000	0.000
13	A	48	SER	0	-0.029	-0.017	14.924	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	49	ALA	0	0.032	0.017	16.032	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	50	GLN	0	-0.025	-0.001	9.438	0.043	0.043	0.000	0.000	0.000	0.000
16	A	51	PRO	0	-0.053	-0.030	10.402	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	52	GLN	0	0.043	0.020	9.076	-0.142	-0.142	0.000	0.000	0.000	0.000
18	A	53	HIS	0	0.081	0.055	4.211	0.378	0.458	0.000	-0.014	-0.065	0.000
19	A	54	PHE	0	0.007	0.012	7.814	-0.189	-0.189	0.000	0.000	0.000	0.000
20	A	55	TYR	0	-0.017	-0.022	6.368	0.061	0.061	0.000	0.000	0.000	0.000
21	A	56	ALA	0	-0.025	-0.014	10.690	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	57	VAL	0	0.013	0.012	14.496	0.035	0.035	0.000	0.000	0.000	0.000
23	A	58	VAL	0	-0.003	0.004	17.896	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	59	ILE	0	0.009	0.003	20.328	0.002	0.002	0.000	0.000	0.000	0.000
25	A	60	ASP	-1	-0.777	-0.894	23.591	0.021	0.021	0.000	0.000	0.000	0.000
26	A	61	ALA	0	0.009	-0.003	23.374	0.003	0.003	0.000	0.000	0.000	0.000
27	A	62	THR	0	0.005	0.025	25.280	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	63	PHE	0	-0.012	0.006	26.276	0.008	0.008	0.000	0.000	0.000	0.000
29	A	64	PRO	0	-0.003	-0.013	24.723	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	65	TYR	0	0.018	0.017	27.085	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	66	LYS	1	0.932	0.967	28.873	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	67	THR	0	0.000	0.000	29.939	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	68	ASN	0	0.043	0.003	32.334	0.004	0.004	0.000	0.000	0.000	0.000
34	A	69	GLN	0	-0.011	0.000	30.089	0.001	0.001	0.000	0.000	0.000	0.000
35	A	70	GLU	-1	-0.895	-0.943	30.540	0.049	0.049	0.000	0.000	0.000	0.000
36	A	71	ARG	1	0.814	0.921	23.903	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	72	TYR	0	0.010	-0.007	25.597	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	73	ILE	0	0.015	0.003	24.606	0.006	0.006	0.000	0.000	0.000	0.000
39	A	74	CYS	0	-0.003	0.008	22.303	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	75	SER	0	-0.035	0.000	22.465	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	76	LEU	0	0.057	0.003	18.753	0.003	0.003	0.000	0.000	0.000	0.000
42	A	77	LYS	1	0.843	0.945	21.817	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	78	ILE	0	-0.035	-0.019	15.952	0.009	0.009	0.000	0.000	0.000	0.000
44	A	79	VAL	0	0.049	0.013	18.751	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	80	ASP	-1	-0.759	-0.898	14.970	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	81	PRO	0	-0.006	-0.018	15.661	0.000	0.000	0.000	0.000	0.000	0.000
47	A	82	THR	0	-0.060	-0.013	16.525	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	83	LEU	0	-0.026	-0.008	19.068	0.001	0.001	0.000	0.000	0.000	0.000
49	A	84	TYR	0	0.043	0.005	20.818	0.010	0.010	0.000	0.000	0.000	0.000
50	A	85	LEU	0	0.033	0.030	23.367	0.009	0.009	0.000	0.000	0.000	0.000
51	A	86	LYS	1	0.934	0.962	26.769	0.024	0.024	0.000	0.000	0.000	0.000
52	A	87	GLN	0	-0.008	0.016	26.395	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	88	GLN	0	-0.042	-0.007	28.749	0.001	0.001	0.000	0.000	0.000	0.000
54	A	89	LYS	1	0.954	0.951	32.250	0.036	0.036	0.000	0.000	0.000	0.000
55	A	90	GLY	0	0.047	0.023	32.072	0.001	0.001	0.000	0.000	0.000	0.000
56	A	91	ALA	0	-0.016	-0.010	33.103	0.003	0.003	0.000	0.000	0.000	0.000
57	A	92	GLY	0	-0.011	0.012	33.467	0.003	0.003	0.000	0.000	0.000	0.000
58	A	93	ASP	-1	-0.901	-0.971	31.684	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	94	ALA	0	-0.029	-0.027	30.732	0.001	0.001	0.000	0.000	0.000	0.000
60	A	95	SER	0	0.023	0.000	26.185	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.961	-0.970	25.405	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	97	TYR	0	-0.038	-0.027	22.539	0.003	0.003	0.000	0.000	0.000	0.000
63	A	98	ALA	0	0.021	0.027	19.079	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	99	THR	0	-0.056	-0.021	21.059	0.017	0.017	0.000	0.000	0.000	0.000
65	A	100	LEU	0	0.033	0.016	16.043	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	101	VAL	0	-0.027	-0.019	19.569	0.009	0.009	0.000	0.000	0.000	0.000
67	A	102	LEU	0	-0.001	-0.004	16.432	0.005	0.005	0.000	0.000	0.000	0.000
68	A	103	TYR	0	0.008	0.006	19.958	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	104	ALA	0	0.008	-0.009	20.562	0.015	0.015	0.000	0.000	0.000	0.000
70	A	105	LYS	1	0.936	0.969	22.787	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	106	ARG	1	0.877	0.935	22.390	-0.143	-0.143	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.013	0.019	24.678	0.005	0.005	0.000	0.000	0.000	0.000
73	A	108	GLU	-1	-0.870	-0.955	24.673	0.103	0.103	0.000	0.000	0.000	0.000
74	A	109	ASP	-1	-0.847	-0.901	20.236	0.172	0.172	0.000	0.000	0.000	0.000
75	A	110	LEU	0	-0.069	-0.036	19.756	0.014	0.014	0.000	0.000	0.000	0.000
76	A	111	PRO	0	-0.010	0.005	19.004	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	112	ILE	0	0.040	0.007	21.119	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	113	ILE	0	-0.032	-0.010	20.167	0.005	0.005	0.000	0.000	0.000	0.000
79	A	114	HIS	0	0.069	0.044	24.062	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	115	ARG	1	0.893	0.949	23.056	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	116	ALA	0	-0.029	0.009	23.814	0.004	0.004	0.000	0.000	0.000	0.000
82	A	117	GLY	0	0.032	-0.019	22.202	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	118	ASP	-1	-0.852	-0.900	19.434	0.095	0.095	0.000	0.000	0.000	0.000
84	A	119	ILE	0	0.002	-0.006	13.286	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	120	ILE	0	-0.030	0.004	14.299	0.033	0.033	0.000	0.000	0.000	0.000
86	A	121	ARG	1	0.833	0.917	6.066	-1.335	-1.335	0.000	0.000	0.000	0.000
87	A	122	VAL	0	0.005	0.011	10.615	0.060	0.060	0.000	0.000	0.000	0.000
88	A	123	HIS	0	-0.003	-0.003	6.146	0.209	0.209	0.000	0.000	0.000	0.000
89	A	124	ARG	1	0.913	0.910	8.347	-0.430	-0.430	0.000	0.000	0.000	0.000
90	A	125	ALA	0	0.028	0.035	10.190	0.009	0.009	0.000	0.000	0.000	0.000
91	A	126	THR	0	-0.033	-0.004	12.881	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	127	LEU	0	-0.011	0.000	15.506	0.017	0.017	0.000	0.000	0.000	0.000
93	A	128	ARG	1	0.948	0.982	17.393	0.024	0.024	0.000	0.000	0.000	0.000
94	A	129	LEU	0	0.026	0.010	21.199	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	130	TYR	0	-0.022	-0.013	24.187	0.007	0.007	0.000	0.000	0.000	0.000
96	A	131	ASN	0	-0.017	-0.020	26.675	0.000	0.000	0.000	0.000	0.000	0.000
97	A	132	GLY	0	0.034	0.024	28.790	0.002	0.002	0.000	0.000	0.000	0.000
98	A	133	GLN	0	0.028	0.028	24.963	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	134	ARG	1	0.875	0.931	17.792	0.150	0.150	0.000	0.000	0.000	0.000
100	A	135	GLN	0	0.007	-0.005	21.159	0.007	0.007	0.000	0.000	0.000	0.000
101	A	136	PHE	0	0.054	0.033	13.983	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	137	ASN	0	-0.009	-0.018	17.597	0.008	0.008	0.000	0.000	0.000	0.000
103	A	138	ALA	0	0.068	0.020	14.910	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	139	ASN	0	0.000	0.006	16.646	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	140	VAL	0	0.022	-0.003	16.007	0.012	0.012	0.000	0.000	0.000	0.000
106	A	141	PHE	0	-0.010	-0.004	17.321	0.010	0.010	0.000	0.000	0.000	0.000
107	A	142	TYR	0	-0.045	-0.020	15.991	0.010	0.010	0.000	0.000	0.000	0.000
108	A	143	SER	0	-0.036	-0.021	12.734	0.014	0.014	0.000	0.000	0.000	0.000
109	A	144	SER	0	-0.010	-0.003	12.302	0.045	0.045	0.000	0.000	0.000	0.000
110	A	145	SER	0	0.005	0.010	10.428	0.042	0.042	0.000	0.000	0.000	0.000
111	A	146	TRP	0	-0.009	-0.016	11.759	0.016	0.016	0.000	0.000	0.000	0.000
112	A	147	ALA	0	0.020	-0.002	11.454	0.016	0.016	0.000	0.000	0.000	0.000
113	A	148	LEU	0	-0.001	-0.007	13.461	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	149	PHE	0	0.017	-0.010	10.717	0.019	0.019	0.000	0.000	0.000	0.000
115	A	150	SER	0	-0.017	-0.010	16.047	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	151	THR	0	-0.025	-0.049	18.856	0.010	0.010	0.000	0.000	0.000	0.000
117	A	152	ASP	-1	-0.851	-0.922	20.267	0.045	0.045	0.000	0.000	0.000	0.000
118	A	153	LYS	1	0.944	0.970	22.430	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	154	ARG	1	0.990	1.016	23.575	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	155	SER	0	0.004	-0.008	22.253	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	156	VAL	0	0.087	0.026	24.171	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	157	THR	0	0.037	0.009	25.605	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	158	GLN	0	-0.024	-0.013	22.624	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	159	GLU	-1	-0.947	-0.972	27.329	0.061	0.061	0.000	0.000	0.000	0.000
125	A	160	ILE	0	-0.049	-0.017	29.678	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	161	ASN	0	-0.050	-0.027	29.530	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	162	ASN	0	-0.017	-0.008	32.492	0.001	0.001	0.000	0.000	0.000	0.000
128	A	163	GLN	0	-0.019	-0.001	27.278	0.006	0.006	0.000	0.000	0.000	0.000
129	A	164	ASP	-1	-0.915	-0.957	28.686	0.080	0.080	0.000	0.000	0.000	0.000
130	A	165	ALA	0	-0.030	-0.022	23.105	0.008	0.008	0.000	0.000	0.000	0.000
131	A	166	VAL	0	0.008	0.010	23.852	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	167	SER	0	-0.022	-0.006	19.324	0.007	0.007	0.000	0.000	0.000	0.000
133	A	168	ASP	-1	-0.851	-0.929	18.224	0.136	0.136	0.000	0.000	0.000	0.000
134	A	169	THR	0	-0.038	-0.036	12.698	0.008	0.008	0.000	0.000	0.000	0.000
135	A	170	THR	0	-0.012	0.000	13.432	0.079	0.079	0.000	0.000	0.000	0.000
136	A	171	PRO	0	-0.041	-0.001	13.378	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	172	PHE	0	0.016	-0.008	15.743	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	173	SER	0	-0.008	-0.005	17.705	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	174	PHE	0	-0.001	-0.004	14.611	0.029	0.029	0.000	0.000	0.000	0.000
140	A	175	SER	0	-0.001	0.018	14.383	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	176	SER	0	0.025	0.021	14.102	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	177	LYS	1	0.970	0.953	16.867	-0.185	-0.185	0.000	0.000	0.000	0.000
143	A	178	HIS	0	0.009	0.016	14.330	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	179	ALA	0	0.016	0.018	11.800	0.039	0.039	0.000	0.000	0.000	0.000
145	A	180	THR	0	0.009	0.009	8.195	-0.151	-0.151	0.000	0.000	0.000	0.000
146	A	181	ILE	0	-0.009	0.003	7.540	0.198	0.198	0.000	0.000	0.000	0.000
147	A	182	GLU	-1	-0.868	-0.929	5.182	1.807	1.807	0.000	0.000	0.000	0.000
148	A	183	LYS	1	0.948	0.950	7.323	-0.454	-0.454	0.000	0.000	0.000	0.000
149	A	184	ASN	0	0.028	0.014	5.426	-0.209	-0.209	0.000	0.000	0.000	0.000
150	A	185	GLU	-1	-0.775	-0.874	4.767	1.434	1.501	0.000	-0.008	-0.058	0.000
151	A	186	ILE	0	0.011	0.019	7.071	-0.119	-0.119	0.000	0.000	0.000	0.000
152	A	187	SER	0	-0.030	-0.012	9.832	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	188	ILE	0	0.046	0.022	6.505	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	189	LEU	0	0.024	0.018	10.489	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	190	GLN	0	-0.009	-0.024	12.177	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	191	ASN	0	-0.013	-0.013	13.855	0.003	0.003	0.000	0.000	0.000	0.000
157	A	192	LEU	0	0.025	0.022	12.675	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	193	ARG	1	0.852	0.920	15.509	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	194	LYS	1	0.906	0.967	18.125	0.004	0.004	0.000	0.000	0.000	0.000
160	A	195	TRP	0	0.056	0.037	18.375	0.000	0.000	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.044	0.030	19.282	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	197	ASN	0	-0.017	-0.025	21.034	0.000	0.000	0.000	0.000	0.000	0.000
163	A	198	GLN	0	0.014	0.029	23.407	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	199	TYR	0	-0.008	0.013	22.811	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	200	PHE	0	0.048	0.000	22.639	0.001	0.001	0.000	0.000	0.000	0.000
166	A	201	SER	0	-0.033	-0.012	26.810	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	202	SER	0	-0.096	-0.062	27.780	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	203	TYR	0	0.002	-0.004	27.488	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	204	SER	0	-0.059	-0.017	29.690	0.005	0.005	0.000	0.000	0.000	0.000
170	A	205	VAL	0	0.022	0.008	25.385	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	206	ILE	0	-0.032	-0.009	27.976	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	207	SER	0	0.057	0.019	30.539	0.001	0.001	0.000	0.000	0.000	0.000
173	A	208	SER	0	-0.007	-0.033	32.854	0.002	0.002	0.000	0.000	0.000	0.000
174	A	209	ASP	-1	-0.863	-0.911	33.033	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	210	MET	0	-0.059	-0.005	28.040	0.001	0.001	0.000	0.000	0.000	0.000
176	A	211	TYR	0	-0.048	-0.026	33.468	0.005	0.005	0.000	0.000	0.000	0.000
177	A	212	THR	0	-0.009	0.004	36.267	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	213	ALA	0	-0.013	0.001	40.045	0.002	0.002	0.000	0.000	0.000	0.000
179	A	214	LEU	0	0.061	0.010	42.372	0.000	0.000	0.000	0.000	0.000	0.000
180	A	215	ASN	0	-0.042	-0.012	44.681	0.000	0.000	0.000	0.000	0.000	0.000
181	A	216	LYS	1	0.919	0.955	44.795	0.001	0.001	0.000	0.000	0.000	0.000
182	A	217	ALA	0	0.047	0.028	44.656	0.000	0.000	0.000	0.000	0.000	0.000
183	A	218	GLN	0	-0.012	-0.004	45.683	0.001	0.001	0.000	0.000	0.000	0.000
184	A	219	ALA	0	-0.053	-0.022	47.597	0.000	0.000	0.000	0.000	0.000	0.000
185	A	220	GLN	0	-0.050	-0.011	42.340	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	221	LYS	1	0.957	0.965	44.174	0.002	0.002	0.000	0.000	0.000	0.000
187	A	222	GLY	0	0.030	0.008	42.480	0.001	0.001	0.000	0.000	0.000	0.000
188	A	223	ASP	-1	-0.907	-0.927	35.884	0.015	0.015	0.000	0.000	0.000	0.000
189	A	224	PHE	0	-0.040	-0.006	37.846	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	225	ASP	-1	-0.776	-0.870	32.833	0.014	0.014	0.000	0.000	0.000	0.000
191	A	226	VAL	0	0.012	-0.002	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	227	VAL	0	-0.013	0.007	33.985	0.003	0.003	0.000	0.000	0.000	0.000
193	A	228	ALA	0	-0.028	-0.011	36.524	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	229	LYS	1	0.813	0.911	37.661	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	230	ILE	0	-0.030	-0.014	37.434	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	231	LEU	0	0.010	0.001	40.770	0.000	0.000	0.000	0.000	0.000	0.000
197	A	232	GLN	0	0.018	0.005	44.190	0.000	0.000	0.000	0.000	0.000	0.000
198	A	233	VAL	0	-0.021	0.000	40.534	0.000	0.000	0.000	0.000	0.000	0.000
199	A	234	HIS	0	-0.004	0.001	43.770	0.000	0.000	0.000	0.000	0.000	0.000
200	A	235	GLU	-1	-0.887	-0.955	45.013	0.036	0.036	0.000	0.000	0.000	0.000
201	A	236	LEU	0	-0.048	-0.013	46.293	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	237	ASP	-1	-0.804	-0.911	46.182	0.030	0.030	0.000	0.000	0.000	0.000
203	A	238	GLU	-1	-0.916	-0.966	45.694	0.032	0.032	0.000	0.000	0.000	0.000
204	A	239	TYR	0	-0.022	-0.020	41.813	0.004	0.004	0.000	0.000	0.000	0.000
205	A	240	THR	0	-0.101	-0.042	41.192	0.002	0.002	0.000	0.000	0.000	0.000
206	A	241	ASN	0	0.039	0.017	39.578	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	242	GLU	-1	-0.870	-0.937	43.008	0.021	0.021	0.000	0.000	0.000	0.000
208	A	243	LEU	0	-0.038	-0.018	38.171	0.000	0.000	0.000	0.000	0.000	0.000
209	A	244	LYS	1	0.861	0.949	42.932	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	245	LEU	0	-0.019	-0.026	40.122	0.000	0.000	0.000	0.000	0.000	0.000
211	A	246	LYS	1	0.909	0.952	42.682	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	247	ASP	-1	-0.714	-0.851	41.328	0.009	0.009	0.000	0.000	0.000	0.000
213	A	248	ALA	0	0.009	-0.010	42.082	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	249	SER	0	-0.111	-0.064	43.835	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	250	GLY	0	0.008	0.003	46.210	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	251	GLN	0	-0.058	-0.028	47.165	0.001	0.001	0.000	0.000	0.000	0.000
217	A	252	VAL	0	0.033	0.016	46.653	0.001	0.001	0.000	0.000	0.000	0.000
218	A	253	PHE	0	-0.029	-0.018	44.762	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	254	TYR	0	0.021	0.009	45.549	0.001	0.001	0.000	0.000	0.000	0.000
220	A	255	THR	0	-0.027	-0.014	40.343	0.000	0.000	0.000	0.000	0.000	0.000
221	A	256	LEU	0	0.048	0.034	42.835	0.001	0.001	0.000	0.000	0.000	0.000
222	A	257	SER	0	-0.004	0.001	37.635	0.001	0.001	0.000	0.000	0.000	0.000
223	A	258	LEU	0	0.002	-0.009	37.190	0.000	0.000	0.000	0.000	0.000	0.000
224	A	259	LYS	1	0.885	0.956	37.292	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	260	LEU	0	-0.008	-0.002	33.641	0.002	0.002	0.000	0.000	0.000	0.000
226	A	261	LYS	1	0.862	0.953	32.381	-0.042	-0.042	0.000	0.000	0.000	0.000
227	A	262	PHE	0	-0.038	-0.022	31.329	0.003	0.003	0.000	0.000	0.000	0.000
228	A	263	PRO	0	0.043	0.027	31.763	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	264	HIS	0	-0.031	-0.020	30.061	0.001	0.001	0.000	0.000	0.000	0.000
230	A	265	VAL	0	-0.013	0.007	33.009	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	266	ARG	1	0.953	0.976	34.828	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	267	THR	0	0.046	0.006	38.020	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	268	GLY	0	-0.023	-0.013	40.482	0.000	0.000	0.000	0.000	0.000	0.000
234	A	269	GLU	-1	-0.834	-0.917	33.232	0.031	0.031	0.000	0.000	0.000	0.000
235	A	270	VAL	0	-0.050	-0.014	34.655	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	271	VAL	0	-0.023	-0.017	33.183	0.003	0.003	0.000	0.000	0.000	0.000
237	A	272	ARG	1	0.795	0.860	29.441	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	273	ILE	0	-0.030	-0.010	32.382	0.004	0.004	0.000	0.000	0.000	0.000
239	A	274	ARG	1	0.890	0.931	27.469	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	275	SER	0	-0.038	-0.038	32.421	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	276	ALA	0	0.043	0.042	35.162	0.003	0.003	0.000	0.000	0.000	0.000
242	A	277	THR	0	0.027	0.011	38.822	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	278	TYR	0	0.001	0.007	42.193	0.001	0.001	0.000	0.000	0.000	0.000
244	A	279	ASP	-1	-0.861	-0.940	45.616	0.015	0.015	0.000	0.000	0.000	0.000
245	A	280	GLU	-1	-0.948	-0.987	48.028	0.007	0.007	0.000	0.000	0.000	0.000
246	A	281	THR	0	-0.084	-0.033	50.911	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	282	SER	0	0.011	0.022	50.625	0.001	0.001	0.000	0.000	0.000	0.000
248	A	283	THR	0	-0.021	-0.018	53.113	0.000	0.000	0.000	0.000	0.000	0.000
249	A	284	GLN	0	-0.041	-0.024	55.991	0.000	0.000	0.000	0.000	0.000	0.000
250	A	285	LYS	1	0.800	0.895	50.401	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	286	LYS	1	0.976	1.011	48.996	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	287	VAL	0	0.054	0.019	46.101	0.001	0.001	0.000	0.000	0.000	0.000
253	A	288	LEU	0	-0.033	-0.009	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	289	ILE	0	0.034	0.008	41.960	0.002	0.002	0.000	0.000	0.000	0.000
255	A	290	LEU	0	-0.026	-0.013	36.702	0.000	0.000	0.000	0.000	0.000	0.000
256	A	291	SER	0	0.046	0.022	36.426	0.000	0.000	0.000	0.000	0.000	0.000
257	A	292	HIS	0	-0.012	-0.031	33.664	0.002	0.002	0.000	0.000	0.000	0.000
258	A	293	TYR	0	0.021	0.007	31.296	0.005	0.005	0.000	0.000	0.000	0.000
259	A	294	SER	0	-0.020	-0.023	31.075	0.001	0.001	0.000	0.000	0.000	0.000
260	A	295	ASN	0	-0.031	-0.050	27.334	0.005	0.005	0.000	0.000	0.000	0.000
261	A	296	ILE	0	0.013	0.037	31.438	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	297	ILE	0	-0.029	-0.007	26.873	0.005	0.005	0.000	0.000	0.000	0.000
263	A	298	THR	0	0.018	0.016	28.615	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	299	PHE	0	0.024	-0.015	27.754	0.002	0.002	0.000	0.000	0.000	0.000
265	A	300	ILE	0	0.004	0.028	23.173	0.002	0.002	0.000	0.000	0.000	0.000
266	A	301	GLN	0	0.005	-0.008	26.892	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	302	SER	0	-0.040	-0.009	25.592	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	303	SER	0	-0.033	-0.011	28.660	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	304	LYS	1	0.988	0.989	29.763	0.009	0.009	0.000	0.000	0.000	0.000
270	A	305	LEU	0	0.019	0.012	32.087	0.000	0.000	0.000	0.000	0.000	0.000
271	A	306	ALA	0	0.031	0.013	32.479	0.000	0.000	0.000	0.000	0.000	0.000
272	A	307	LYS	1	0.952	0.974	33.960	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	308	GLU	-1	-0.984	-1.002	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	309	LEU	0	0.040	-0.003	36.804	0.000	0.000	0.000	0.000	0.000	0.000
275	A	310	ARG	1	0.871	0.954	32.592	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	311	ALA	0	-0.021	-0.004	39.767	0.000	0.000	0.000	0.000	0.000	0.000
277	A	312	LYS	1	0.920	0.956	40.640	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	313	ILE	0	-0.010	0.032	41.178	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	314	GLN	0	0.032	0.017	44.405	0.002	0.002	0.000	0.000	0.000	0.000
280	A	315	ASP	-1	-0.796	-0.912	47.184	0.015	0.015	0.000	0.000	0.000	0.000
281	A	316	ASP	-1	-0.897	-0.971	49.160	0.010	0.010	0.000	0.000	0.000	0.000
282	A	317	HIS	0	0.018	0.027	52.167	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	318	SER	0	-0.010	-0.007	54.009	0.000	0.000	0.000	0.000	0.000	0.000
284	A	319	VAL	0	-0.009	-0.010	51.810	0.000	0.000	0.000	0.000	0.000	0.000
285	A	320	GLU	-1	-0.743	-0.874	52.179	0.015	0.015	0.000	0.000	0.000	0.000
286	A	321	VAL	0	-0.001	0.008	56.296	0.000	0.000	0.000	0.000	0.000	0.000
287	A	322	ALA	0	-0.051	-0.014	58.504	0.000	0.000	0.000	0.000	0.000	0.000
288	A	323	SER	0	-0.077	-0.051	57.601	0.000	0.000	0.000	0.000	0.000	0.000
289	A	324	LEU	0	0.043	0.009	59.633	0.000	0.000	0.000	0.000	0.000	0.000
290	A	325	LYS	1	0.924	0.973	61.909	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	326	LYS	1	0.927	0.969	60.863	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	327	ASN	0	0.041	0.018	63.974	0.001	0.001	0.000	0.000	0.000	0.000
293	A	328	VAL	0	0.029	0.016	60.754	0.000	0.000	0.000	0.000	0.000	0.000
294	A	329	SER	0	0.024	0.021	57.758	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	330	LEU	0	0.039	0.013	55.196	0.001	0.001	0.000	0.000	0.000	0.000
296	A	331	ASN	0	-0.014	-0.014	52.809	0.002	0.002	0.000	0.000	0.000	0.000
297	A	332	ALA	0	0.042	0.034	51.178	0.000	0.000	0.000	0.000	0.000	0.000
298	A	333	VAL	0	0.011	-0.001	52.927	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	VAL	0	0.000	0.009	50.405	0.000	0.000	0.000	0.000	0.000	0.000
300	A	335	LEU	0	0.014	-0.004	53.850	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	336	THR	0	-0.049	-0.031	54.796	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	GLU	-1	-0.932	-0.958	52.423	0.016	0.016	0.000	0.000	0.000	0.000
303	A	338	VAL	0	-0.041	-0.014	50.480	0.000	0.000	0.000	0.000	0.000	0.000
304	A	339	ASP	-1	-0.884	-0.946	51.978	0.018	0.018	0.000	0.000	0.000	0.000
305	A	340	LYS	1	0.996	0.975	49.519	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	341	LYS	1	0.841	0.930	48.301	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	342	HIS	0	-0.004	0.003	48.160	0.002	0.002	0.000	0.000	0.000	0.000
308	A	343	ALA	0	-0.009	-0.005	46.005	0.001	0.001	0.000	0.000	0.000	0.000
309	A	344	ALA	0	-0.019	-0.014	41.833	0.001	0.001	0.000	0.000	0.000	0.000
310	A	345	LEU	0	-0.026	0.000	42.379	0.002	0.002	0.000	0.000	0.000	0.000
311	A	346	PRO	0	0.005	0.001	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	347	SER	0	-0.005	-0.008	43.557	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	348	THR	0	-0.035	-0.013	45.022	0.002	0.002	0.000	0.000	0.000	0.000
314	A	349	SER	0	0.036	0.025	47.023	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	350	LEU	0	0.034	0.005	48.672	0.000	0.000	0.000	0.000	0.000	0.000
316	A	351	GLN	0	0.000	-0.002	49.586	0.000	0.000	0.000	0.000	0.000	0.000
317	A	352	ASP	-1	-0.835	-0.930	46.787	0.038	0.038	0.000	0.000	0.000	0.000
318	A	353	LEU	0	-0.012	-0.020	49.924	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	354	PHE	0	-0.046	-0.029	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	355	HIS	0	-0.044	0.033	52.863	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	356	HIS	0	0.041	0.026	49.242	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	ALA	0	0.025	0.024	51.150	0.001	0.001	0.000	0.000	0.000	0.000
323	A	358	ASP	-1	-0.882	-0.932	52.534	0.028	0.028	0.000	0.000	0.000	0.000
324	A	359	SER	0	-0.097	-0.051	51.378	0.000	0.000	0.000	0.000	0.000	0.000
325	A	360	ASP	-1	-0.868	-0.952	45.780	0.045	0.045	0.000	0.000	0.000	0.000
326	A	361	LYS	1	0.962	0.968	43.867	-0.049	-0.049	0.000	0.000	0.000	0.000
327	A	362	GLU	-1	-0.952	-0.961	42.797	0.048	0.048	0.000	0.000	0.000	0.000
328	A	363	LEU	0	-0.067	-0.037	46.243	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	364	GLN	0	-0.052	-0.022	49.056	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	365	ALA	0	-0.035	-0.003	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	366	GLN	0	-0.030	-0.010	46.421	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	367	ASP	-1	-0.857	-0.923	50.392	0.026	0.026	0.000	0.000	0.000	0.000
333	A	368	THR	0	-0.058	-0.037	51.561	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	369	PHE	0	0.005	0.007	48.902	0.001	0.001	0.000	0.000	0.000	0.000
335	A	370	ARG	1	0.811	0.906	46.202	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	371	THR	0	-0.021	-0.005	49.009	0.001	0.001	0.000	0.000	0.000	0.000
337	A	372	GLN	0	0.020	-0.013	47.829	0.000	0.000	0.000	0.000	0.000	0.000
338	A	373	PHE	0	0.014	0.022	51.518	0.000	0.000	0.000	0.000	0.000	0.000
339	A	374	TYR	0	0.042	0.008	54.461	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	375	VAL	0	-0.024	-0.015	57.411	0.000	0.000	0.000	0.000	0.000	0.000
341	A	376	THR	0	-0.032	-0.016	60.907	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	377	LYS	1	0.963	0.972	63.198	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	378	ILE	0	-0.009	0.006	65.679	0.001	0.001	0.000	0.000	0.000	0.000
344	A	379	GLU	-1	-0.942	-0.951	67.768	0.015	0.015	0.000	0.000	0.000	0.000
345	A	380	PRO	0	0.025	-0.009	69.814	0.000	0.000	0.000	0.000	0.000	0.000
346	A	381	SER	0	0.028	0.011	72.557	0.000	0.000	0.000	0.000	0.000	0.000
347	A	382	ASP	-1	-0.908	-0.948	73.873	0.010	0.010	0.000	0.000	0.000	0.000
348	A	383	VAL	0	0.110	0.042	72.570	0.000	0.000	0.000	0.000	0.000	0.000
349	A	384	LYS	1	0.891	0.936	74.519	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	385	GLU	-1	-0.887	-0.947	76.527	0.011	0.011	0.000	0.000	0.000	0.000
351	A	386	TRP	0	0.008	-0.005	68.396	0.000	0.000	0.000	0.000	0.000	0.000
352	A	387	VAL	0	-0.032	-0.001	72.468	0.000	0.000	0.000	0.000	0.000	0.000
353	A	388	LYS	1	0.891	0.956	74.552	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	389	GLY	0	0.038	0.028	76.234	0.000	0.000	0.000	0.000	0.000	0.000
355	A	390	TYR	0	-0.011	-0.018	72.836	0.000	0.000	0.000	0.000	0.000	0.000
356	A	391	ASP	-1	-0.836	-0.917	77.047	0.011	0.011	0.000	0.000	0.000	0.000
357	A	392	ARG	1	0.881	0.914	71.106	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	393	LYS	1	0.934	0.965	76.211	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.011	-0.001	78.957	0.000	0.000	0.000	0.000	0.000	0.000
360	A	395	LYS	1	0.908	0.962	72.043	-0.014	-0.014	0.000	0.000	0.000	0.000
361	A	396	LYS	1	0.955	0.983	75.295	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	397	SER	0	0.006	0.004	74.995	0.000	0.000	0.000	0.000	0.000	0.000
363	A	398	SER	0	-0.042	-0.031	77.417	0.000	0.000	0.000	0.000	0.000	0.000
364	A	399	SER	0	0.025	0.017	79.582	0.000	0.000	0.000	0.000	0.000	0.000
365	A	400	LEU	0	0.023	0.008	78.747	0.000	0.000	0.000	0.000	0.000	0.000
366	A	401	LYS	1	0.983	1.003	82.361	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	402	GLY	0	-0.020	-0.009	84.351	0.000	0.000	0.000	0.000	0.000	0.000
368	A	403	ALA	0	-0.051	-0.040	85.027	0.000	0.000	0.000	0.000	0.000	0.000
369	A	404	SER	0	0.000	0.008	86.107	0.000	0.000	0.000	0.000	0.000	0.000
370	A	405	GLY	0	-0.009	-0.003	82.726	0.000	0.000	0.000	0.000	0.000	0.000
371	A	406	LYS	1	0.988	0.979	83.210	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	407	GLY	0	-0.047	-0.010	79.860	0.000	0.000	0.000	0.000	0.000	0.000
373	A	408	ASP	-1	-0.866	-0.938	75.765	0.011	0.011	0.000	0.000	0.000	0.000
374	A	409	ASN	0	0.005	-0.006	75.545	0.000	0.000	0.000	0.000	0.000	0.000
375	A	410	ILE	0	-0.058	-0.019	71.260	0.000	0.000	0.000	0.000	0.000	0.000
376	A	411	PHE	0	0.050	0.005	68.519	0.000	0.000	0.000	0.000	0.000	0.000
377	A	412	GLN	0	-0.032	-0.028	69.678	0.000	0.000	0.000	0.000	0.000	0.000
378	A	413	VAL	0	0.020	0.024	66.821	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	GLN	0	-0.052	-0.044	66.096	0.001	0.001	0.000	0.000	0.000	0.000
380	A	415	PHE	0	0.020	0.012	61.792	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	416	LEU	0	0.006	0.004	63.177	0.001	0.001	0.000	0.000	0.000	0.000
382	A	417	VAL	0	0.003	0.014	57.524	0.000	0.000	0.000	0.000	0.000	0.000
383	A	418	LYS	1	0.861	0.943	56.514	-0.022	-0.022	0.000	0.000	0.000	0.000
384	A	419	ASP	-1	-0.717	-0.892	50.736	0.029	0.029	0.000	0.000	0.000	0.000
385	A	420	ALA	0	0.032	0.020	49.086	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	421	SER	0	-0.009	-0.010	48.474	0.000	0.000	0.000	0.000	0.000	0.000
387	A	422	THR	0	-0.065	-0.035	50.107	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	GLN	0	-0.008	0.014	53.021	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	424	LEU	0	0.034	0.006	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	425	ASN	0	0.024	0.030	55.802	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	426	ASN	0	-0.004	-0.011	57.707	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	427	ASN	0	-0.039	-0.007	58.458	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	428	THR	0	-0.011	-0.014	60.276	0.000	0.000	0.000	0.000	0.000	0.000
394	A	429	TYR	0	-0.033	-0.058	56.528	0.000	0.000	0.000	0.000	0.000	0.000
395	A	430	ARG	1	0.937	0.970	60.390	-0.019	-0.019	0.000	0.000	0.000	0.000
396	A	431	VAL	0	0.013	0.030	58.117	0.001	0.001	0.000	0.000	0.000	0.000
397	A	432	LEU	0	-0.039	-0.026	61.047	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	433	LEU	0	0.029	0.021	62.399	0.000	0.000	0.000	0.000	0.000	0.000
399	A	434	TYR	0	-0.027	-0.013	64.598	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	435	THR	0	0.031	0.034	65.648	0.000	0.000	0.000	0.000	0.000	0.000
401	A	436	GLN	0	-0.029	-0.014	66.901	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	437	ASP	-1	-0.855	-0.916	65.624	0.016	0.016	0.000	0.000	0.000	0.000
403	A	438	GLY	0	-0.015	-0.002	65.380	0.000	0.000	0.000	0.000	0.000	0.000
404	A	439	LEU	0	-0.031	-0.007	60.281	0.000	0.000	0.000	0.000	0.000	0.000
405	A	440	GLY	0	0.110	0.052	61.498	0.000	0.000	0.000	0.000	0.000	0.000
406	A	441	ALA	0	-0.033	-0.028	62.306	0.000	0.000	0.000	0.000	0.000	0.000
407	A	442	ASN	0	-0.043	-0.029	59.846	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	PHE	0	0.052	0.035	59.048	0.000	0.000	0.000	0.000	0.000	0.000
409	A	444	PHE	0	0.073	0.021	62.576	0.000	0.000	0.000	0.000	0.000	0.000
410	A	445	ASN	0	-0.090	-0.049	61.713	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	446	VAL	0	0.012	0.019	65.463	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	447	LYS	1	0.940	0.961	69.195	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	448	ALA	0	0.009	0.007	70.706	0.000	0.000	0.000	0.000	0.000	0.000
414	A	449	ASP	-1	-0.805	-0.898	72.696	0.009	0.009	0.000	0.000	0.000	0.000
415	A	450	ASN	0	-0.006	-0.017	76.359	0.000	0.000	0.000	0.000	0.000	0.000
416	A	451	LEU	0	0.038	0.034	74.012	0.000	0.000	0.000	0.000	0.000	0.000
417	A	452	HIS	0	-0.030	-0.018	78.409	0.000	0.000	0.000	0.000	0.000	0.000
418	A	453	LYS	1	0.879	0.945	81.685	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	454	ASN	0	0.005	-0.007	77.501	0.000	0.000	0.000	0.000	0.000	0.000
420	A	455	ALA	0	0.000	-0.016	78.824	0.000	0.000	0.000	0.000	0.000	0.000
421	A	456	ASP	-1	-0.858	-0.925	76.105	0.008	0.008	0.000	0.000	0.000	0.000
422	A	457	ALA	0	-0.020	-0.016	73.980	0.000	0.000	0.000	0.000	0.000	0.000
423	A	458	ARG	1	0.864	0.944	73.635	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	459	LYS	1	0.975	0.987	74.360	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	460	LYS	1	1.022	1.032	66.001	-0.011	-0.011	0.000	0.000	0.000	0.000
426	A	461	LEU	0	-0.030	-0.027	69.162	0.000	0.000	0.000	0.000	0.000	0.000
427	A	462	GLU	-1	-0.948	-0.989	69.957	0.010	0.010	0.000	0.000	0.000	0.000
428	A	463	ASP	-1	-0.864	-0.918	68.863	0.010	0.010	0.000	0.000	0.000	0.000
429	A	464	SER	0	-0.051	-0.038	65.619	0.000	0.000	0.000	0.000	0.000	0.000
430	A	465	ALA	0	-0.040	-0.019	65.611	0.001	0.001	0.000	0.000	0.000	0.000
431	A	466	GLU	-1	-0.939	-0.963	66.816	0.011	0.011	0.000	0.000	0.000	0.000
432	A	467	LEU	0	-0.009	0.002	62.388	0.000	0.000	0.000	0.000	0.000	0.000
433	A	468	LEU	0	-0.040	-0.039	60.892	0.001	0.001	0.000	0.000	0.000	0.000
434	A	469	THR	0	-0.057	-0.025	61.829	0.000	0.000	0.000	0.000	0.000	0.000
435	A	470	LYS	1	0.852	0.971	62.165	-0.013	-0.013	0.000	0.000	0.000	0.000
436	A	471	PHE	0	0.022	-0.009	56.571	0.000	0.000	0.000	0.000	0.000	0.000
437	A	472	ASN	0	-0.034	-0.037	54.719	0.001	0.001	0.000	0.000	0.000	0.000
438	A	473	SER	0	-0.021	0.022	56.242	0.000	0.000	0.000	0.000	0.000	0.000
439	A	474	TYR	0	-0.033	-0.024	53.522	0.001	0.001	0.000	0.000	0.000	0.000
440	A	475	VAL	0	-0.017	-0.019	55.329	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	476	ASP	-1	-0.759	-0.848	50.034	0.026	0.026	0.000	0.000	0.000	0.000
442	A	477	ALA	0	-0.005	-0.016	52.624	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	478	VAL	0	0.010	0.010	51.161	0.001	0.001	0.000	0.000	0.000	0.000
444	A	479	VAL	0	-0.035	-0.028	53.557	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	480	GLU	-1	-0.806	-0.890	54.525	0.022	0.022	0.000	0.000	0.000	0.000
446	A	481	ARG	1	0.915	0.957	54.456	-0.029	-0.029	0.000	0.000	0.000	0.000
447	A	482	ARG	1	0.791	0.878	57.901	-0.019	-0.019	0.000	0.000	0.000	0.000
448	A	483	ASN	0	-0.042	-0.031	61.440	0.000	0.000	0.000	0.000	0.000	0.000
449	A	484	GLY	0	0.048	0.028	60.334	0.000	0.000	0.000	0.000	0.000	0.000
450	A	485	PHE	0	-0.035	0.002	61.110	0.000	0.000	0.000	0.000	0.000	0.000
451	A	486	TYR	0	0.021	0.004	54.571	0.000	0.000	0.000	0.000	0.000	0.000
452	A	487	LEU	0	-0.043	-0.028	59.253	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	488	ILE	0	0.018	0.024	57.882	0.001	0.001	0.000	0.000	0.000	0.000
454	A	489	LYS	1	0.849	0.907	55.069	-0.024	-0.024	0.000	0.000	0.000	0.000
455	A	490	ASP	-1	-0.868	-0.934	55.130	0.020	0.020	0.000	0.000	0.000	0.000
456	A	491	THR	0	0.015	0.001	55.293	0.001	0.001	0.000	0.000	0.000	0.000
457	A	492	LYS	1	0.910	0.963	56.994	-0.015	-0.015	0.000	0.000	0.000	0.000
458	A	493	LEU	0	0.050	0.018	57.858	0.001	0.001	0.000	0.000	0.000	0.000
459	A	494	ILE	0	-0.050	-0.010	54.818	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	495	TYR	-1	-0.962	-0.962	55.031	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ACE )