FMO DATABASE

FMODB ID: 7J86K

Calculation Name: 3KAJ-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M426

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	465
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8974505.3175
FMO2-HF: Nuclear repulsion	8791820.007777
FMO2-HF: Total energy	-182685.309724
FMO2-MP2: Total energy	-183220.639892

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:28:ACE )

Summations of interaction energy for fragment #1(A:28: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.
0.314	0.868	6.395	-2.233	-4.717	-0.015

Interaction energy analysis for fragmet #1(A:28:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.008

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	30	ASP	-1	-0.814	-0.920	3.876	0.544	1.132	-0.002	-0.198	-0.388	0.001
4	A	31	TYR	0	-0.049	-0.059	2.509	1.321	-0.244	1.635	0.984	-1.054	-0.002
5	A	32	HIS	0	-0.058	-0.024	4.865	0.247	0.332	0.000	-0.006	-0.079	0.000
6	A	33	ARG	1	0.892	0.955	6.525	-0.130	-0.130	0.000	0.000	0.000	0.000
7	A	34	ILE	0	-0.042	0.002	2.763	-0.052	0.255	0.151	-0.145	-0.314	0.000
8	A	35	ASP	-1	-0.840	-0.933	6.800	0.193	0.193	0.000	0.000	0.000	0.000
9	A	36	GLN	0	0.067	0.029	10.278	0.017	0.017	0.000	0.000	0.000	0.000
10	A	37	LYS	1	0.928	0.956	12.483	-0.307	-0.307	0.000	0.000	0.000	0.000
11	A	38	LEU	0	-0.004	0.006	7.720	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	39	LEU	0	0.030	0.006	6.739	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	40	GLN	0	0.027	0.027	10.167	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	41	ASN	0	-0.026	-0.012	12.580	-0.081	-0.081	0.000	0.000	0.000	0.000
15	A	42	ILE	0	0.015	0.014	7.001	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	43	VAL	0	0.018	0.000	11.391	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	44	TYR	0	-0.037	-0.017	13.448	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	45	ASP	-1	-0.791	-0.876	13.790	0.199	0.199	0.000	0.000	0.000	0.000
19	A	46	ALA	0	-0.006	-0.010	13.272	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	47	LEU	0	-0.031	0.003	15.310	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	48	VAL	0	0.035	0.022	18.568	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	49	TRP	0	0.010	0.006	17.378	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	50	SER	0	-0.009	-0.039	17.876	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	51	THR	0	-0.040	-0.019	20.322	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	52	LEU	0	-0.052	-0.022	22.287	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	53	ASN	0	-0.055	-0.020	21.240	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	54	CYS	0	-0.035	-0.012	23.926	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.009	0.012	18.072	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	56	LEU	0	-0.045	-0.021	22.428	0.003	0.003	0.000	0.000	0.000	0.000
30	A	57	VAL	0	0.002	0.003	24.959	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	58	GLY	0	-0.024	-0.027	27.512	0.006	0.006	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.770	-0.897	28.731	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	60	LYS	1	0.853	0.913	26.456	0.024	0.024	0.000	0.000	0.000	0.000
34	A	61	SER	0	-0.013	0.004	30.528	0.001	0.001	0.000	0.000	0.000	0.000
35	A	62	VAL	0	0.001	0.013	32.226	0.003	0.003	0.000	0.000	0.000	0.000
36	A	63	GLN	0	0.072	0.028	34.429	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	64	ARG	1	0.943	0.956	37.889	0.002	0.002	0.000	0.000	0.000	0.000
38	A	65	SER	0	0.005	0.018	32.830	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	66	GLY	0	0.036	0.012	34.088	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	67	ARG	1	0.937	0.979	35.564	0.014	0.014	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.068	-0.034	38.092	0.001	0.001	0.000	0.000	0.000	0.000
42	A	69	PRO	0	0.081	0.029	35.486	0.000	0.000	0.000	0.000	0.000	0.000
43	A	70	GLY	0	-0.025	-0.008	34.123	0.002	0.002	0.000	0.000	0.000	0.000
44	A	71	VAL	0	-0.054	-0.025	34.807	0.003	0.003	0.000	0.000	0.000	0.000
45	A	72	GLY	0	0.003	-0.004	32.593	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	73	LEU	0	0.002	0.008	28.431	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	74	VAL	0	0.010	0.018	23.826	0.005	0.005	0.000	0.000	0.000	0.000
48	A	75	HIS	0	0.019	0.007	18.797	0.004	0.004	0.000	0.000	0.000	0.000
49	A	76	LEU	0	0.013	-0.005	20.600	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	77	PRO	0	-0.025	-0.006	19.339	0.002	0.002	0.000	0.000	0.000	0.000
51	A	78	LEU	0	0.017	0.012	14.017	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	79	SER	0	0.020	0.009	10.901	0.032	0.032	0.000	0.000	0.000	0.000
53	A	80	LEU	0	0.009	0.013	8.103	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	81	LEU	0	-0.043	-0.031	4.309	0.045	0.107	0.000	-0.010	-0.051	0.000
55	A	82	PRO	0	-0.044	0.015	7.397	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	83	GLY	0	0.071	0.046	7.463	-0.454	-0.454	0.000	0.000	0.000	0.000
57	A	84	PRO	0	0.021	0.000	7.884	0.104	0.104	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.035	-0.004	10.096	0.146	0.146	0.000	0.000	0.000	0.000
59	A	86	PRO	0	0.092	0.046	13.695	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	87	GLU	-1	-0.864	-0.953	15.635	-0.195	-0.195	0.000	0.000	0.000	0.000
61	A	88	SER	0	-0.029	-0.028	17.099	0.027	0.027	0.000	0.000	0.000	0.000
62	A	89	HIS	0	0.016	0.001	18.977	0.016	0.016	0.000	0.000	0.000	0.000
63	A	90	TRP	0	0.023	0.008	17.567	0.008	0.008	0.000	0.000	0.000	0.000
64	A	91	LYS	1	0.881	0.937	19.668	0.203	0.203	0.000	0.000	0.000	0.000
65	A	92	GLN	0	0.049	0.032	22.516	0.012	0.012	0.000	0.000	0.000	0.000
66	A	93	GLY	0	0.028	0.016	23.181	0.014	0.014	0.000	0.000	0.000	0.000
67	A	94	CYS	0	-0.101	-0.043	23.505	0.014	0.014	0.000	0.000	0.000	0.000
68	A	95	GLU	-1	-0.904	-0.983	25.127	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.013	-0.005	27.264	0.011	0.011	0.000	0.000	0.000	0.000
70	A	97	ALA	0	-0.024	0.027	27.759	0.007	0.007	0.000	0.000	0.000	0.000
71	A	98	PRO	0	0.013	0.014	29.712	0.007	0.007	0.000	0.000	0.000	0.000
72	A	99	ILE	0	-0.025	-0.020	31.997	0.006	0.006	0.000	0.000	0.000	0.000
73	A	100	PHE	0	0.039	0.001	29.758	0.004	0.004	0.000	0.000	0.000	0.000
74	A	101	ASN	0	-0.069	-0.040	32.713	0.003	0.003	0.000	0.000	0.000	0.000
75	A	102	GLU	-1	-0.860	-0.918	35.447	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	103	LEU	0	-0.008	0.006	36.150	0.003	0.003	0.000	0.000	0.000	0.000
77	A	104	VAL	0	-0.019	-0.011	35.751	0.003	0.003	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.739	-0.844	38.813	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	106	ARG	1	0.899	0.939	41.543	0.051	0.051	0.000	0.000	0.000	0.000
80	A	107	VAL	0	-0.004	0.000	40.884	0.003	0.003	0.000	0.000	0.000	0.000
81	A	108	SER	0	-0.108	-0.064	42.711	0.003	0.003	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.026	-0.021	44.464	0.003	0.003	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.902	-0.938	46.953	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	111	GLY	0	0.049	0.006	48.515	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.949	0.961	50.487	0.032	0.032	0.000	0.000	0.000	0.000
86	A	113	PHE	0	0.054	0.032	43.583	0.000	0.000	0.000	0.000	0.000	0.000
87	A	114	LEU	0	0.031	0.031	43.921	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	115	GLN	0	-0.007	-0.012	47.399	0.000	0.000	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.994	-0.998	50.284	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	117	SER	0	0.042	0.015	45.649	0.000	0.000	0.000	0.000	0.000	0.000
91	A	118	LEU	0	-0.016	-0.002	43.469	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	119	SER	0	-0.057	-0.055	47.280	0.001	0.001	0.000	0.000	0.000	0.000
93	A	120	ARG	1	0.845	0.933	49.207	0.036	0.036	0.000	0.000	0.000	0.000
94	A	121	THR	0	-0.014	-0.011	50.561	0.001	0.001	0.000	0.000	0.000	0.000
95	A	122	LYN	0	0.076	0.015	47.410	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	123	ASN	0	-0.042	0.011	48.479	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	124	ALA	0	-0.038	-0.037	48.183	0.001	0.001	0.000	0.000	0.000	0.000
98	A	125	ASP	-1	-0.767	-0.856	44.157	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	126	GLU	-1	-0.901	-0.964	46.823	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	127	PHE	0	-0.008	-0.008	41.007	0.001	0.001	0.000	0.000	0.000	0.000
101	A	128	THR	0	0.013	-0.024	43.389	0.000	0.000	0.000	0.000	0.000	0.000
102	A	129	SER	0	-0.051	-0.017	45.603	0.001	0.001	0.000	0.000	0.000	0.000
103	A	130	ARG	1	0.849	0.923	48.072	0.029	0.029	0.000	0.000	0.000	0.000
104	A	131	LEU	0	-0.037	-0.008	42.754	0.001	0.001	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.003	-0.005	47.388	0.001	0.001	0.000	0.000	0.000	0.000
106	A	133	ASP	-1	-0.921	-0.939	49.594	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	134	ILE	0	0.012	-0.001	48.541	0.001	0.001	0.000	0.000	0.000	0.000
108	A	135	HIS	0	-0.050	-0.015	48.551	0.000	0.000	0.000	0.000	0.000	0.000
109	A	136	SER	0	-0.006	-0.026	50.535	0.001	0.001	0.000	0.000	0.000	0.000
110	A	137	LYS	1	0.920	0.966	54.058	0.026	0.026	0.000	0.000	0.000	0.000
111	A	138	MET	0	-0.029	-0.004	50.738	0.001	0.001	0.000	0.000	0.000	0.000
112	A	139	LEU	0	-0.028	-0.020	51.819	0.000	0.000	0.000	0.000	0.000	0.000
113	A	140	GLN	0	-0.084	-0.037	54.954	0.001	0.001	0.000	0.000	0.000	0.000
114	A	141	ILE	0	-0.037	-0.016	56.007	0.001	0.001	0.000	0.000	0.000	0.000
115	A	142	ASN	0	-0.053	-0.006	56.047	0.000	0.000	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.867	0.947	52.132	0.029	0.029	0.000	0.000	0.000	0.000
117	A	144	LYS	1	0.895	0.921	53.936	0.026	0.026	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.906	-0.945	46.988	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	146	ASP	-1	-0.823	-0.909	49.661	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	147	ILE	0	-0.022	-0.005	45.101	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	ARG	1	0.918	0.977	43.249	0.041	0.041	0.000	0.000	0.000	0.000
122	A	149	MET	0	-0.022	-0.035	38.033	0.000	0.000	0.000	0.000	0.000	0.000
123	A	150	GLY	0	0.015	0.013	37.234	0.001	0.001	0.000	0.000	0.000	0.000
124	A	151	ILE	0	-0.034	-0.018	31.979	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	152	VAL	0	0.001	0.016	31.681	0.002	0.002	0.000	0.000	0.000	0.000
126	A	153	ARG	1	0.752	0.823	25.120	0.112	0.112	0.000	0.000	0.000	0.000
127	A	154	SER	0	0.049	0.055	27.834	0.006	0.006	0.000	0.000	0.000	0.000
128	A	155	ASP	-1	-0.738	-0.819	24.693	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	156	TYR	0	0.047	0.009	22.398	0.009	0.009	0.000	0.000	0.000	0.000
130	A	157	MET	0	-0.023	-0.017	20.662	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	158	ILE	0	-0.003	0.007	16.576	0.007	0.007	0.000	0.000	0.000	0.000
132	A	159	ASP	-1	-0.763	-0.864	20.178	-0.166	-0.166	0.000	0.000	0.000	0.000
133	A	160	GLU	-1	-0.906	-0.967	17.418	-0.311	-0.311	0.000	0.000	0.000	0.000
134	A	161	LYS	1	0.937	0.974	21.508	0.117	0.117	0.000	0.000	0.000	0.000
135	A	162	THR	0	-0.097	-0.070	25.077	0.003	0.003	0.000	0.000	0.000	0.000
136	A	163	LYS	1	0.904	0.951	19.132	0.228	0.228	0.000	0.000	0.000	0.000
137	A	164	SER	0	0.026	0.020	22.613	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	165	LEU	0	-0.018	0.003	21.233	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	166	LEU	0	-0.005	-0.007	23.436	0.017	0.017	0.000	0.000	0.000	0.000
140	A	167	GLN	0	-0.001	-0.024	25.142	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	168	ILE	0	-0.084	-0.050	23.830	0.004	0.004	0.000	0.000	0.000	0.000
142	A	169	GLU	-1	-0.913	-0.957	27.983	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	170	MET	0	-0.029	0.012	29.269	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	171	ASN	0	-0.043	-0.023	28.396	0.011	0.011	0.000	0.000	0.000	0.000
145	A	172	THR	0	-0.013	-0.040	32.262	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	173	ILE	0	0.023	0.002	35.082	0.004	0.004	0.000	0.000	0.000	0.000
147	A	174	SER	0	-0.033	-0.001	34.025	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	175	THR	0	-0.026	0.004	28.986	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	176	SER	0	-0.034	-0.020	27.964	0.004	0.004	0.000	0.000	0.000	0.000
150	A	177	PHE	0	-0.024	-0.055	23.373	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	178	ALA	0	0.060	0.062	24.017	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	179	LEU	0	-0.006	-0.017	24.794	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	180	ILE	0	0.032	0.015	21.085	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	181	GLY	0	0.015	-0.002	20.071	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	182	CYS	0	-0.060	-0.020	19.400	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	183	LEU	0	0.016	0.000	20.038	0.002	0.002	0.000	0.000	0.000	0.000
157	A	184	MET	0	-0.022	0.009	14.209	0.017	0.017	0.000	0.000	0.000	0.000
158	A	185	THR	0	-0.013	-0.011	15.224	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	186	GLY	0	-0.019	-0.006	15.362	0.003	0.003	0.000	0.000	0.000	0.000
160	A	187	LEU	0	0.058	0.032	13.532	0.018	0.018	0.000	0.000	0.000	0.000
161	A	188	HIS	1	0.788	0.866	10.983	0.323	0.323	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.874	0.941	10.901	0.176	0.176	0.000	0.000	0.000	0.000
163	A	190	SER	0	0.018	0.013	12.891	0.037	0.037	0.000	0.000	0.000	0.000
164	A	191	LEU	0	-0.024	-0.013	9.868	0.044	0.044	0.000	0.000	0.000	0.000
165	A	192	LEU	0	0.013	0.001	6.130	0.115	0.115	0.000	0.000	0.000	0.000
166	A	193	SER	0	-0.125	-0.048	9.124	0.062	0.062	0.000	0.000	0.000	0.000
167	A	194	GLN	0	-0.006	0.010	11.806	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	195	TYR	0	-0.063	-0.073	7.613	0.065	0.065	0.000	0.000	0.000	0.000
169	A	196	GLY	0	0.010	0.007	5.843	0.391	0.391	0.000	0.000	0.000	0.000
170	A	197	LYS	1	0.953	0.967	6.136	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	198	PHE	0	-0.035	-0.008	7.399	0.061	0.061	0.000	0.000	0.000	0.000
172	A	199	LEU	0	0.011	0.001	2.384	-0.403	-0.190	1.333	-0.858	-0.688	-0.003
173	A	200	GLY	0	0.015	0.029	2.649	-0.478	0.597	1.026	-1.053	-1.049	-0.011
174	A	201	LEU	0	-0.044	-0.008	2.334	-0.352	-0.601	2.252	-0.946	-1.057	0.000
175	A	202	ASN	0	-0.002	-0.015	5.202	0.279	0.317	0.000	-0.001	-0.037	0.000
176	A	203	SER	0	0.109	0.039	8.968	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	204	ASN	0	-0.076	-0.036	10.955	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	205	ARG	1	0.919	0.964	9.729	0.362	0.362	0.000	0.000	0.000	0.000
179	A	206	VAL	0	0.019	0.024	10.392	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	207	PRO	0	-0.012	0.012	12.797	0.065	0.065	0.000	0.000	0.000	0.000
181	A	208	ALA	0	0.017	0.001	16.431	0.012	0.012	0.000	0.000	0.000	0.000
182	A	209	ASN	0	0.014	-0.006	19.211	0.003	0.003	0.000	0.000	0.000	0.000
183	A	210	ASN	0	0.051	0.030	21.252	0.003	0.003	0.000	0.000	0.000	0.000
184	A	211	ALA	0	0.049	0.040	24.139	0.009	0.009	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.019	-0.016	25.911	0.006	0.006	0.000	0.000	0.000	0.000
186	A	213	ASP	-1	-0.877	-0.951	27.358	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	214	GLN	0	-0.008	0.005	28.166	0.002	0.002	0.000	0.000	0.000	0.000
188	A	215	SER	0	0.011	0.010	29.847	0.002	0.002	0.000	0.000	0.000	0.000
189	A	216	ALA	0	0.003	0.006	32.040	0.003	0.003	0.000	0.000	0.000	0.000
190	A	217	GLU	-1	-0.881	-0.940	33.402	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	218	ALA	0	0.017	-0.005	34.670	0.003	0.003	0.000	0.000	0.000	0.000
192	A	219	LEU	0	-0.032	-0.017	35.936	0.003	0.003	0.000	0.000	0.000	0.000
193	A	220	ALA	0	0.019	0.010	38.078	0.003	0.003	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.928	0.959	35.934	0.048	0.048	0.000	0.000	0.000	0.000
195	A	222	ALA	0	0.037	0.026	40.743	0.002	0.002	0.000	0.000	0.000	0.000
196	A	223	TRP	0	-0.039	-0.042	42.517	0.002	0.002	0.000	0.000	0.000	0.000
197	A	224	SER	0	-0.012	-0.008	43.858	0.002	0.002	0.000	0.000	0.000	0.000
198	A	225	GLU	-1	-0.935	-0.962	44.302	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	226	TYR	0	-0.061	-0.038	46.757	0.001	0.001	0.000	0.000	0.000	0.000
200	A	227	ASN	0	-0.024	0.002	48.609	0.002	0.002	0.000	0.000	0.000	0.000
201	A	228	ASN	0	0.031	0.015	49.897	0.002	0.002	0.000	0.000	0.000	0.000
202	A	229	PRO	0	0.022	0.001	49.373	0.000	0.000	0.000	0.000	0.000	0.000
203	A	230	ARG	1	0.919	0.955	50.148	0.015	0.015	0.000	0.000	0.000	0.000
204	A	231	ALA	0	-0.038	-0.005	49.321	0.001	0.001	0.000	0.000	0.000	0.000
205	A	232	ALA	0	-0.031	-0.010	46.010	0.000	0.000	0.000	0.000	0.000	0.000
206	A	233	ILE	0	0.019	0.007	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	234	LEU	0	0.020	0.015	43.523	0.001	0.001	0.000	0.000	0.000	0.000
208	A	235	VAL	0	-0.033	-0.034	37.292	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	236	VAL	0	0.003	0.015	40.445	0.002	0.002	0.000	0.000	0.000	0.000
210	A	237	VAL	0	-0.022	-0.014	37.655	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	238	GLN	0	0.033	0.007	34.377	0.001	0.001	0.000	0.000	0.000	0.000
212	A	239	VAL	0	-0.007	-0.013	38.998	0.001	0.001	0.000	0.000	0.000	0.000
213	A	240	GLU	-1	-0.928	-0.962	36.543	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	241	GLU	-1	-0.871	-0.953	32.490	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	242	ARG	1	0.850	0.925	30.664	0.024	0.024	0.000	0.000	0.000	0.000
216	A	243	ASN	0	-0.008	0.003	27.754	0.002	0.002	0.000	0.000	0.000	0.000
217	A	244	MET	0	-0.005	0.008	30.041	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	245	TYR	0	0.053	0.015	29.043	0.002	0.002	0.000	0.000	0.000	0.000
219	A	246	GLU	-1	-0.668	-0.795	26.708	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	247	GLN	0	-0.003	0.003	29.776	0.000	0.000	0.000	0.000	0.000	0.000
221	A	248	HIS	0	0.001	-0.020	33.431	0.001	0.001	0.000	0.000	0.000	0.000
222	A	249	TYR	0	0.041	0.023	27.987	0.003	0.003	0.000	0.000	0.000	0.000
223	A	250	ILE	0	0.019	0.007	30.954	0.001	0.001	0.000	0.000	0.000	0.000
224	A	251	SER	0	0.013	-0.002	33.596	0.001	0.001	0.000	0.000	0.000	0.000
225	A	252	ALA	0	-0.062	-0.019	34.086	0.002	0.002	0.000	0.000	0.000	0.000
226	A	253	LEU	0	0.009	0.016	30.439	0.002	0.002	0.000	0.000	0.000	0.000
227	A	254	LEU	0	-0.005	-0.021	34.952	0.001	0.001	0.000	0.000	0.000	0.000
228	A	255	ARG	1	0.921	0.972	37.465	0.018	0.018	0.000	0.000	0.000	0.000
229	A	256	GLU	-1	-0.929	-0.964	36.761	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	257	LYS	1	0.889	0.958	33.501	0.033	0.033	0.000	0.000	0.000	0.000
231	A	258	HIS	0	-0.059	-0.051	35.026	0.001	0.001	0.000	0.000	0.000	0.000
232	A	259	HIS	0	-0.017	0.018	39.907	0.000	0.000	0.000	0.000	0.000	0.000
233	A	260	ILE	0	-0.010	0.003	41.174	0.000	0.000	0.000	0.000	0.000	0.000
234	A	261	ARG	1	0.921	0.962	42.166	0.018	0.018	0.000	0.000	0.000	0.000
235	A	262	SER	0	0.001	-0.004	40.591	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	263	ILE	0	0.000	0.012	42.932	0.002	0.002	0.000	0.000	0.000	0.000
237	A	264	ARG	1	0.922	0.969	37.465	0.024	0.024	0.000	0.000	0.000	0.000
238	A	265	LYS	1	0.809	0.892	42.239	0.020	0.020	0.000	0.000	0.000	0.000
239	A	266	THR	0	-0.008	0.005	42.182	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	267	LEU	0	0.028	-0.001	43.423	0.001	0.001	0.000	0.000	0.000	0.000
241	A	268	THR	0	0.001	-0.020	45.986	0.001	0.001	0.000	0.000	0.000	0.000
242	A	269	GLU	-1	-0.817	-0.904	45.653	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	270	ILE	0	-0.011	-0.013	45.105	0.001	0.001	0.000	0.000	0.000	0.000
244	A	271	ASP	-1	-0.823	-0.866	49.524	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	272	GLN	0	-0.064	-0.026	51.420	0.001	0.001	0.000	0.000	0.000	0.000
246	A	273	GLU	-1	-0.834	-0.895	50.408	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	274	GLY	0	-0.017	-0.004	52.749	0.000	0.000	0.000	0.000	0.000	0.000
248	A	275	LYS	1	0.916	0.954	53.504	0.017	0.017	0.000	0.000	0.000	0.000
249	A	276	ILE	0	-0.021	-0.003	55.187	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.040	-0.032	56.091	0.001	0.001	0.000	0.000	0.000	0.000
251	A	278	PRO	0	0.006	-0.012	59.173	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	279	ASP	-1	-0.835	-0.866	58.419	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	280	GLY	0	0.027	0.017	57.177	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	281	THR	0	-0.064	-0.069	53.490	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	282	LEU	0	0.011	0.024	48.722	0.001	0.001	0.000	0.000	0.000	0.000
256	A	283	SER	0	-0.047	-0.033	52.541	0.001	0.001	0.000	0.000	0.000	0.000
257	A	284	VAL	0	0.032	-0.003	48.747	0.000	0.000	0.000	0.000	0.000	0.000
258	A	285	ASP	-1	-0.834	-0.903	50.582	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	286	GLY	0	-0.009	0.000	52.572	0.001	0.001	0.000	0.000	0.000	0.000
260	A	287	GLN	0	-0.101	-0.057	49.490	0.000	0.000	0.000	0.000	0.000	0.000
261	A	288	ALA	0	0.001	0.011	51.782	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	289	ILE	0	-0.028	-0.014	46.762	0.000	0.000	0.000	0.000	0.000	0.000
263	A	290	SER	0	0.021	0.005	47.237	0.000	0.000	0.000	0.000	0.000	0.000
264	A	291	VAL	0	-0.007	0.010	41.651	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	292	VAL	0	0.026	0.012	43.074	0.001	0.001	0.000	0.000	0.000	0.000
266	A	293	TYR	0	0.030	0.007	33.248	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	294	PHE	0	0.020	0.000	39.016	0.002	0.002	0.000	0.000	0.000	0.000
268	A	295	ARG	1	0.794	0.885	30.076	0.051	0.051	0.000	0.000	0.000	0.000
269	A	296	ALA	0	0.046	0.020	36.134	0.000	0.000	0.000	0.000	0.000	0.000
270	A	297	GLY	0	-0.030	-0.027	38.373	0.000	0.000	0.000	0.000	0.000	0.000
271	A	298	TYR	0	0.007	0.010	33.903	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	299	THR	0	0.030	0.005	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	300	PRO	0	0.063	0.022	38.931	0.003	0.003	0.000	0.000	0.000	0.000
274	A	301	LYS	1	0.919	0.953	37.734	0.044	0.044	0.000	0.000	0.000	0.000
275	A	302	ASP	-1	-0.822	-0.889	39.130	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	303	TYR	0	-0.087	-0.048	42.005	0.002	0.002	0.000	0.000	0.000	0.000
277	A	304	PRO	0	0.001	0.011	44.808	0.000	0.000	0.000	0.000	0.000	0.000
278	A	305	SER	0	-0.040	-0.027	47.194	0.002	0.002	0.000	0.000	0.000	0.000
279	A	306	GLU	-1	-0.804	-0.925	50.126	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	307	SER	0	-0.090	-0.038	50.949	0.000	0.000	0.000	0.000	0.000	0.000
281	A	308	GLU	-1	-0.761	-0.908	45.909	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	309	TRP	0	0.024	0.003	46.025	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	310	ARG	1	0.863	0.929	50.111	0.020	0.020	0.000	0.000	0.000	0.000
284	A	311	ALA	0	0.006	0.016	48.705	0.000	0.000	0.000	0.000	0.000	0.000
285	A	312	ARG	1	0.894	0.947	42.909	0.039	0.039	0.000	0.000	0.000	0.000
286	A	313	LEU	0	0.014	-0.003	48.319	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	314	LEU	0	-0.026	0.000	51.601	0.000	0.000	0.000	0.000	0.000	0.000
288	A	315	MET	0	-0.005	-0.002	45.382	0.000	0.000	0.000	0.000	0.000	0.000
289	A	316	GLU	-1	-0.824	-0.916	46.980	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	317	GLN	0	0.004	-0.018	49.881	0.000	0.000	0.000	0.000	0.000	0.000
291	A	318	SER	0	-0.014	0.006	51.950	0.000	0.000	0.000	0.000	0.000	0.000
292	A	319	SER	0	-0.026	-0.043	52.116	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	320	ALA	0	-0.022	0.022	47.839	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	321	ILE	0	0.044	0.028	43.680	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	322	LYS	1	0.818	0.927	43.892	0.032	0.032	0.000	0.000	0.000	0.000
296	A	323	CYS	0	-0.061	-0.008	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	324	PRO	0	0.010	-0.008	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	325	THR	0	0.075	0.023	40.862	0.001	0.001	0.000	0.000	0.000	0.000
299	A	326	ILE	0	-0.036	-0.031	43.013	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	327	SER	0	0.045	0.031	44.440	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	328	TYR	0	0.012	-0.032	38.672	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	329	HIS	0	-0.017	0.016	39.704	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	330	LEU	0	-0.001	-0.014	40.194	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	331	VAL	0	0.020	0.027	38.200	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	332	GLY	0	0.007	0.026	36.567	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	333	THR	0	-0.061	-0.033	36.583	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	334	LYS	1	0.923	0.936	36.051	0.059	0.059	0.000	0.000	0.000	0.000
308	A	335	LYN	0	0.001	0.008	37.876	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	336	ILE	0	-0.025	0.006	40.304	0.000	0.000	0.000	0.000	0.000	0.000
310	A	337	GLN	0	-0.021	-0.035	34.713	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	338	GLN	0	-0.023	-0.019	37.114	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	GLU	-1	-0.830	-0.906	38.574	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	340	LEU	0	-0.029	-0.037	37.946	0.001	0.001	0.000	0.000	0.000	0.000
314	A	341	ALA	0	-0.003	0.007	36.152	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	342	LYS	1	0.887	0.947	37.897	0.052	0.052	0.000	0.000	0.000	0.000
316	A	343	PRO	0	0.016	-0.013	41.192	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	344	GLY	0	-0.004	0.003	42.809	0.003	0.003	0.000	0.000	0.000	0.000
318	A	345	VAL	0	-0.013	0.002	42.434	0.002	0.002	0.000	0.000	0.000	0.000
319	A	346	LEU	0	0.036	0.027	37.371	0.002	0.002	0.000	0.000	0.000	0.000
320	A	347	GLU	-1	-0.863	-0.925	40.744	-0.064	-0.064	0.000	0.000	0.000	0.000
321	A	348	ARG	1	0.896	0.960	43.220	0.048	0.048	0.000	0.000	0.000	0.000
322	A	349	PHE	0	-0.049	-0.024	42.048	0.002	0.002	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.006	0.007	38.854	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	351	GLU	-1	-0.801	-0.888	42.107	-0.047	-0.047	0.000	0.000	0.000	0.000
325	A	352	ASN	0	-0.016	-0.007	39.115	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	353	LYS	1	1.020	0.976	39.758	0.049	0.049	0.000	0.000	0.000	0.000
327	A	354	ASP	-1	-0.872	-0.916	35.917	-0.072	-0.072	0.000	0.000	0.000	0.000
328	A	355	HIS	0	-0.082	-0.042	35.178	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	356	ILE	0	0.008	0.016	35.305	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	357	ALA	0	0.003	0.003	34.939	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	358	LYS	1	0.899	0.947	30.296	0.090	0.090	0.000	0.000	0.000	0.000
332	A	359	LEU	0	0.019	0.010	31.174	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	360	ARG	1	0.871	0.919	32.590	0.068	0.068	0.000	0.000	0.000	0.000
334	A	361	ALA	0	-0.030	0.000	29.697	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	362	CYS	0	-0.076	-0.017	27.731	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	363	PHE	0	-0.011	-0.002	29.108	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	364	ALA	0	-0.001	0.006	29.729	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	365	GLY	0	-0.012	-0.013	31.489	0.006	0.006	0.000	0.000	0.000	0.000
339	A	366	LEU	0	0.012	-0.014	34.817	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	367	TRP	0	-0.021	-0.019	35.865	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	368	SER	0	0.008	0.002	40.900	0.000	0.000	0.000	0.000	0.000	0.000
342	A	369	LEU	0	0.002	-0.008	42.163	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	370	GLU	-1	-0.901	-0.953	45.227	-0.039	-0.039	0.000	0.000	0.000	0.000
344	A	371	ASP	-1	-0.892	-0.927	48.766	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	372	SER	0	-0.028	0.020	44.853	0.000	0.000	0.000	0.000	0.000	0.000
346	A	373	ASP	-1	-0.885	-0.965	43.124	-0.058	-0.058	0.000	0.000	0.000	0.000
347	A	374	ILE	0	-0.086	-0.051	44.299	0.000	0.000	0.000	0.000	0.000	0.000
348	A	375	VAL	0	0.000	-0.035	45.691	0.000	0.000	0.000	0.000	0.000	0.000
349	A	376	LYN	0	-0.039	-0.009	39.434	0.001	0.001	0.000	0.000	0.000	0.000
350	A	377	LYN	0	0.086	0.034	41.337	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	378	ALA	0	-0.081	-0.047	43.371	0.001	0.001	0.000	0.000	0.000	0.000
352	A	379	ILE	0	0.014	0.036	38.873	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	380	GLU	-1	-0.995	-0.993	40.208	-0.051	-0.051	0.000	0.000	0.000	0.000
354	A	381	ASN	0	-0.014	-0.037	35.581	0.000	0.000	0.000	0.000	0.000	0.000
355	A	382	PRO	0	0.075	0.048	35.746	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	383	GLU	-1	-0.921	-0.962	31.465	-0.073	-0.073	0.000	0.000	0.000	0.000
357	A	384	LEU	0	-0.078	-0.056	30.516	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	385	PHE	0	-0.045	-0.009	32.581	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	386	VAL	0	-0.042	-0.029	31.430	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	387	MET	0	-0.011	0.030	34.644	0.001	0.001	0.000	0.000	0.000	0.000
361	A	388	LYS	1	0.899	0.928	31.423	0.089	0.089	0.000	0.000	0.000	0.000
362	A	389	PRO	0	-0.036	-0.012	37.067	0.002	0.002	0.000	0.000	0.000	0.000
363	A	390	GLN	0	-0.068	-0.042	39.381	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	391	ARG	1	0.944	1.018	42.200	0.036	0.036	0.000	0.000	0.000	0.000
365	A	392	GLU	-1	-0.750	-0.876	44.349	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	393	GLY	0	0.076	0.042	42.812	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	394	GLY	0	-0.007	-0.029	38.629	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	395	GLY	0	-0.042	-0.010	35.744	0.002	0.002	0.000	0.000	0.000	0.000
369	A	396	ASN	0	-0.012	-0.013	35.387	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	397	ASN	0	0.002	0.003	31.840	0.003	0.003	0.000	0.000	0.000	0.000
371	A	398	ILE	0	0.009	0.050	35.659	0.001	0.001	0.000	0.000	0.000	0.000
372	A	399	TYR	0	0.016	-0.020	30.070	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	400	GLY	0	-0.002	-0.016	34.149	0.004	0.004	0.000	0.000	0.000	0.000
374	A	401	ASP	-1	-0.837	-0.912	35.405	-0.053	-0.053	0.000	0.000	0.000	0.000
375	A	402	GLU	-1	-0.863	-0.925	38.436	-0.050	-0.050	0.000	0.000	0.000	0.000
376	A	403	LEU	0	-0.066	-0.039	36.180	0.002	0.002	0.000	0.000	0.000	0.000
377	A	404	ARG	1	0.976	0.975	39.496	0.053	0.053	0.000	0.000	0.000	0.000
378	A	405	GLU	-1	-0.947	-0.982	41.550	-0.040	-0.040	0.000	0.000	0.000	0.000
379	A	406	THR	0	-0.016	-0.022	42.285	0.002	0.002	0.000	0.000	0.000	0.000
380	A	407	LEU	0	-0.004	-0.007	40.930	0.001	0.001	0.000	0.000	0.000	0.000
381	A	408	LEU	0	-0.059	0.009	44.992	0.002	0.002	0.000	0.000	0.000	0.000
382	A	409	LYS	1	0.867	0.923	47.153	0.040	0.040	0.000	0.000	0.000	0.000
383	A	410	LEU	0	-0.005	-0.026	47.849	0.002	0.002	0.000	0.000	0.000	0.000
384	A	411	GLN	0	-0.024	0.009	50.483	0.001	0.001	0.000	0.000	0.000	0.000
385	A	412	NME	0	-0.002	0.009	54.021	0.000	0.000	0.000	0.000	0.000	0.000
386	A	420	ACE	0	-0.004	-0.025	40.304	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	421	TYR	-1	-0.864	-0.941	41.015	-0.038	-0.038	0.000	0.000	0.000	0.000
388	A	422	ILE	0	-0.026	0.011	37.456	0.001	0.001	0.000	0.000	0.000	0.000
389	A	423	LEU	0	0.046	0.021	37.899	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	424	MET	0	-0.018	0.005	32.261	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	425	GLN	0	0.039	0.031	28.877	0.007	0.007	0.000	0.000	0.000	0.000
392	A	426	ARG	1	0.874	0.951	27.954	0.099	0.099	0.000	0.000	0.000	0.000
393	A	427	ILE	0	-0.028	-0.013	24.291	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	428	PHE	0	-0.062	-0.044	23.551	0.005	0.005	0.000	0.000	0.000	0.000
395	A	429	PRO	0	0.022	0.024	19.381	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	430	ALA	0	0.043	0.034	15.202	0.003	0.003	0.000	0.000	0.000	0.000
397	A	431	THR	0	-0.051	-0.028	14.305	0.017	0.017	0.000	0.000	0.000	0.000
398	A	432	SER	0	0.037	0.006	8.589	-0.112	-0.112	0.000	0.000	0.000	0.000
399	A	433	PRO	0	-0.036	0.007	8.045	0.124	0.124	0.000	0.000	0.000	0.000
400	A	434	ALA	0	-0.004	0.003	7.877	-0.213	-0.213	0.000	0.000	0.000	0.000
401	A	435	ILE	0	0.037	0.003	7.796	0.107	0.107	0.000	0.000	0.000	0.000
402	A	436	LEU	0	-0.041	-0.005	10.427	-0.037	-0.037	0.000	0.000	0.000	0.000
403	A	437	VAL	0	0.056	0.019	13.281	0.036	0.036	0.000	0.000	0.000	0.000
404	A	438	ARG	1	0.868	0.902	15.930	0.047	0.047	0.000	0.000	0.000	0.000
405	A	439	ASP	-1	-0.957	-0.982	19.729	0.013	0.013	0.000	0.000	0.000	0.000
406	A	440	GLY	0	0.021	0.022	20.293	0.006	0.006	0.000	0.000	0.000	0.000
407	A	441	ASN	0	-0.015	0.008	18.945	0.026	0.026	0.000	0.000	0.000	0.000
408	A	442	TRP	0	-0.036	-0.036	12.220	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	443	ASP	-1	-0.801	-0.886	14.906	0.029	0.029	0.000	0.000	0.000	0.000
410	A	444	THR	0	-0.095	-0.042	10.735	-0.017	-0.017	0.000	0.000	0.000	0.000
411	A	445	GLY	0	0.034	0.006	12.298	0.010	0.010	0.000	0.000	0.000	0.000
412	A	446	HIS	0	-0.001	0.012	12.309	-0.106	-0.106	0.000	0.000	0.000	0.000
413	A	447	VAL	0	-0.041	-0.026	12.420	0.058	0.058	0.000	0.000	0.000	0.000
414	A	448	ILE	0	0.022	0.018	14.865	-0.038	-0.038	0.000	0.000	0.000	0.000
415	A	449	SER	0	-0.009	-0.050	14.755	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	450	GLU	-1	-0.853	-0.893	17.084	-0.148	-0.148	0.000	0.000	0.000	0.000
417	A	451	ALA	0	-0.015	-0.006	18.503	0.001	0.001	0.000	0.000	0.000	0.000
418	A	452	GLY	0	0.071	0.031	20.203	0.016	0.016	0.000	0.000	0.000	0.000
419	A	453	ILE	0	-0.045	-0.029	21.315	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	454	PHE	0	-0.016	-0.017	24.221	0.009	0.009	0.000	0.000	0.000	0.000
421	A	455	GLY	0	0.027	0.034	27.447	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	456	THR	0	-0.095	-0.060	30.564	0.006	0.006	0.000	0.000	0.000	0.000
423	A	457	TYR	0	-0.018	-0.024	33.428	0.000	0.000	0.000	0.000	0.000	0.000
424	A	458	LEU	0	-0.013	-0.007	36.888	0.002	0.002	0.000	0.000	0.000	0.000
425	A	459	ARG	1	0.914	0.968	40.206	0.043	0.043	0.000	0.000	0.000	0.000
426	A	460	ASN	0	0.001	-0.009	43.460	0.002	0.002	0.000	0.000	0.000	0.000
427	A	461	LYS	1	0.830	0.892	47.083	0.028	0.028	0.000	0.000	0.000	0.000
428	A	462	ASP	-1	-0.892	-0.936	47.447	-0.038	-0.038	0.000	0.000	0.000	0.000
429	A	463	LYS	1	0.874	0.954	46.044	0.029	0.029	0.000	0.000	0.000	0.000
430	A	464	ILE	0	0.030	0.015	39.637	0.000	0.000	0.000	0.000	0.000	0.000
431	A	465	ILE	0	-0.031	-0.018	40.528	0.000	0.000	0.000	0.000	0.000	0.000
432	A	466	ILE	0	-0.066	-0.024	34.958	0.000	0.000	0.000	0.000	0.000	0.000
433	A	467	ASN	0	0.028	0.017	35.188	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	468	ASN	0	-0.041	-0.012	30.751	0.000	0.000	0.000	0.000	0.000	0.000
435	A	469	GLU	-1	-0.800	-0.901	24.755	-0.123	-0.123	0.000	0.000	0.000	0.000
436	A	470	SER	0	-0.067	-0.047	27.590	0.007	0.007	0.000	0.000	0.000	0.000
437	A	471	GLY	0	0.051	0.027	23.195	0.004	0.004	0.000	0.000	0.000	0.000
438	A	472	TYR	0	-0.048	-0.049	16.568	-0.016	-0.016	0.000	0.000	0.000	0.000
439	A	473	MET	0	-0.028	-0.008	20.222	0.008	0.008	0.000	0.000	0.000	0.000
440	A	474	VAL	0	0.007	0.015	15.526	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	475	ARG	1	0.787	0.885	18.514	0.154	0.154	0.000	0.000	0.000	0.000
442	A	476	THR	0	0.020	-0.001	13.640	-0.012	-0.012	0.000	0.000	0.000	0.000
443	A	477	LYS	1	0.911	0.955	16.989	0.179	0.179	0.000	0.000	0.000	0.000
444	A	478	ILE	0	0.051	0.029	17.137	-0.028	-0.028	0.000	0.000	0.000	0.000
445	A	479	SER	0	0.046	0.019	17.782	0.023	0.023	0.000	0.000	0.000	0.000
446	A	480	SER	0	-0.029	-0.010	19.339	0.003	0.003	0.000	0.000	0.000	0.000
447	A	481	SER	0	-0.029	0.000	20.709	0.012	0.012	0.000	0.000	0.000	0.000
448	A	482	TYR	0	0.010	-0.026	17.284	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	483	GLU	-1	-0.904	-0.939	21.172	-0.033	-0.033	0.000	0.000	0.000	0.000
450	A	484	GLY	0	-0.035	-0.009	21.553	0.003	0.003	0.000	0.000	0.000	0.000
451	A	485	GLY	0	-0.003	-0.016	22.477	0.008	0.008	0.000	0.000	0.000	0.000
452	A	486	VAL	0	-0.030	-0.019	23.808	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	487	LEU	0	0.005	0.002	26.190	0.006	0.006	0.000	0.000	0.000	0.000
454	A	488	PRO	0	-0.108	-0.010	24.877	0.005	0.005	0.000	0.000	0.000	0.000
455	A	489	GLY	0	0.124	0.052	25.793	0.006	0.006	0.000	0.000	0.000	0.000
456	A	490	PHE	0	-0.106	-0.095	22.304	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	491	GLY	0	0.032	0.019	20.414	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	492	VAL	0	-0.023	0.015	15.215	0.021	0.021	0.000	0.000	0.000	0.000
459	A	493	VAL	0	0.020	0.013	17.537	-0.021	-0.021	0.000	0.000	0.000	0.000
460	A	494	ASP	-1	-0.705	-0.848	12.221	-0.467	-0.467	0.000	0.000	0.000	0.000
461	A	495	THR	0	-0.083	-0.029	12.369	0.043	0.043	0.000	0.000	0.000	0.000
462	A	496	VAL	0	0.027	0.024	12.061	-0.030	-0.030	0.000	0.000	0.000	0.000
463	A	497	TYR	0	0.001	-0.007	7.317	0.088	0.088	0.000	0.000	0.000	0.000
464	A	498	LEU	0	-0.079	-0.057	10.167	-0.037	-0.037	0.000	0.000	0.000	0.000
465	A	499	THR	-1	-0.889	-0.909	10.819	-0.707	-0.707	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ACE )