FMO DATABASE

FMODB ID: ZYRYN

Calculation Name: 3M4X-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y1J9

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	444
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8128917.517171
FMO2-HF: Nuclear repulsion	7956405.596673
FMO2-HF: Total energy	-172511.920498
FMO2-MP2: Total energy	-173019.644302

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:6:ACE )

Summations of interaction energy for fragment #1(A:6: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.
3.997	4.116	3.637	-2.045	-1.712	-0.009

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.063 / q_NPA : 0.013

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	8	LEU	0	0.024	0.030	3.831	0.746	1.786	-0.006	-0.473	-0.562	-0.001
4	A	9	PRO	0	0.074	0.039	5.935	-0.114	-0.114	0.000	0.000	0.000	0.000
5	A	10	GLN	0	0.053	0.010	9.661	0.020	0.020	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.046	-0.033	11.771	0.028	0.028	0.000	0.000	0.000	0.000
7	A	12	PHE	0	0.034	0.036	8.898	0.036	0.036	0.000	0.000	0.000	0.000
8	A	13	ILE	0	0.001	0.000	7.790	0.064	0.064	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.892	0.940	11.305	0.325	0.325	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.906	0.978	15.037	0.056	0.056	0.000	0.000	0.000	0.000
11	A	16	TYR	0	-0.016	-0.078	12.776	0.025	0.025	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.943	0.981	12.221	0.230	0.230	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.034	-0.014	15.529	0.015	0.015	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.026	-0.004	17.662	0.009	0.009	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.039	-0.016	14.066	0.010	0.010	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.023	0.025	17.967	0.009	0.009	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.958	-0.993	17.149	0.036	0.036	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.802	-0.885	16.191	0.124	0.124	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.033	-0.020	13.359	0.032	0.032	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.013	-0.007	11.549	0.012	0.012	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.861	-0.935	10.631	0.247	0.247	0.000	0.000	0.000	0.000
22	A	27	PHE	0	-0.030	-0.005	10.868	0.109	0.109	0.000	0.000	0.000	0.000
23	A	28	PHE	0	-0.005	-0.027	7.003	0.072	0.072	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.036	0.030	5.940	0.389	0.389	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.008	0.007	7.388	0.267	0.267	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.054	-0.032	5.382	0.194	0.194	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-1.012	-1.002	2.377	1.417	0.429	3.641	-1.896	-0.757	-0.007
28	A	33	GLN	0	0.000	-0.002	3.248	1.129	1.196	0.002	0.324	-0.393	-0.001
29	A	34	GLY	0	-0.038	0.010	6.332	-0.404	-0.404	0.000	0.000	0.000	0.000
30	A	35	SER	0	-0.025	-0.022	8.387	0.132	0.132	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.016	0.004	10.063	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.856	0.961	12.340	-0.482	-0.482	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.905	0.938	15.780	-0.319	-0.319	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.082	0.042	18.762	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	40	PHE	0	-0.012	-0.007	22.423	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.835	0.932	25.740	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	42	TRP	0	0.095	0.065	29.170	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.010	-0.026	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.006	-0.004	35.184	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.077	-0.032	37.725	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.748	0.894	37.493	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.047	0.025	40.670	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.006	0.013	42.023	0.001	0.001	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.024	0.019	38.336	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.014	-0.009	35.048	0.003	0.003	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.856	-0.929	37.023	0.056	0.056	0.000	0.000	0.000	0.000
47	A	52	MET	0	-0.017	0.009	38.556	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.013	-0.019	32.087	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.007	-0.016	34.133	0.001	0.001	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.029	0.022	35.851	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.155	-0.167	35.988	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	HIS	0	-0.173	-0.087	27.369	0.008	0.008	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.001	-0.016	30.576	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.922	-0.944	32.713	0.067	0.067	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.978	-0.990	30.994	0.091	0.091	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.091	-0.027	28.063	0.008	0.008	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.033	0.011	24.608	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.026	0.030	26.627	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.036	-0.029	24.280	0.012	0.012	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.003	0.001	21.958	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	66	TYR	0	-0.016	-0.015	20.320	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	67	SER	0	0.000	-0.005	26.053	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	68	ASN	0	0.044	0.020	28.861	0.005	0.005	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.952	-0.965	31.062	0.069	0.069	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.026	-0.013	27.439	0.002	0.002	0.000	0.000	0.000	0.000
66	A	71	PHE	0	0.044	0.029	26.905	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.029	-0.026	21.134	0.013	0.013	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.015	-0.003	22.170	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	74	THR	0	-0.058	-0.039	20.086	0.010	0.010	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.072	0.038	22.893	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.018	0.012	25.260	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.016	-0.001	26.655	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.923	0.961	27.913	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.031	0.017	30.988	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.063	0.010	33.003	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.026	0.036	32.821	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.016	0.020	28.732	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	GLN	0	-0.009	-0.010	32.008	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.017	0.013	34.626	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.001	-0.005	33.937	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	TYR	0	-0.032	-0.035	34.610	0.000	0.000	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.790	-0.887	29.244	0.098	0.098	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.048	-0.016	26.383	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.004	0.004	23.050	0.003	0.003	0.000	0.000	0.000	0.000
85	A	90	GLN	0	-0.024	-0.034	22.791	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.828	-0.876	17.277	0.248	0.248	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.088	0.010	18.387	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.036	-0.042	17.913	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.030	0.020	20.115	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.125	-0.039	21.693	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.068	0.033	22.831	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	97	VAL	0	0.000	0.014	23.988	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.006	-0.017	26.687	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	99	THR	0	-0.045	-0.041	28.544	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.003	0.004	28.839	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.034	-0.016	30.690	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	102	ALA	0	-0.027	0.000	32.903	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.027	0.013	35.426	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.924	0.958	37.623	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	105	PRO	0	-0.017	-0.015	41.178	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.049	-0.026	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.841	-0.901	40.230	0.036	0.036	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.860	0.934	42.861	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	109	VAL	0	0.020	-0.006	36.392	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.015	0.000	35.578	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.791	-0.854	30.596	0.058	0.058	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.003	-0.011	32.022	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	113	CYS	0	-0.059	-0.031	27.745	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.086	0.052	27.819	0.005	0.005	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.057	-0.006	27.329	0.006	0.006	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.012	-0.033	23.668	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.090	0.031	26.597	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	GLY	0	-0.072	-0.027	25.952	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.947	0.962	22.995	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	120	SER	0	0.024	-0.043	28.796	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.035	0.005	30.031	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	122	GLN	0	0.021	0.018	27.491	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.003	0.015	32.000	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.034	0.005	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ALA	0	-0.019	-0.003	34.708	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	126	GLN	0	0.012	0.001	33.040	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.061	-0.021	37.600	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.954	0.978	40.214	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.007	0.002	41.735	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.946	0.977	43.600	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.035	0.017	43.533	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.060	-0.022	42.724	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.018	0.027	35.606	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.022	-0.010	38.504	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	THR	0	0.009	0.005	33.177	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	ASN	0	-0.015	-0.029	33.361	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.804	-0.915	28.732	0.041	0.041	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.019	0.027	29.617	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	139	PHE	0	-0.045	-0.026	26.346	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	140	PRO	0	0.078	0.029	30.950	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.937	0.972	25.687	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.965	0.975	23.272	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.087	0.048	29.478	0.004	0.004	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.915	0.976	32.797	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	145	ILE	0	0.019	0.011	27.633	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.022	0.016	30.731	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	SER	0	-0.037	-0.026	31.717	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.914	-0.970	33.334	0.038	0.038	0.000	0.000	0.000	0.000
144	A	149	ASN	0	0.018	0.011	28.626	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.013	0.007	32.774	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.852	-0.921	35.509	0.035	0.035	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.793	0.905	29.597	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	153	TRP	0	0.003	-0.009	32.108	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.041	0.029	35.860	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.071	-0.024	36.729	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.043	0.010	39.886	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ASN	0	-0.048	-0.018	41.532	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	ALA	0	0.038	0.008	38.687	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.036	-0.009	40.479	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	VAL	0	-0.019	-0.012	35.752	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	THR	0	0.015	-0.014	37.146	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	162	ASN	0	-0.054	-0.027	35.237	0.003	0.003	0.000	0.000	0.000	0.000
158	A	163	HIS	0	0.025	0.033	35.968	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.026	0.025	34.207	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PRO	0	0.062	0.010	32.792	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.061	0.031	35.796	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.903	-0.954	38.608	0.008	0.008	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.008	-0.009	37.055	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.022	0.009	40.074	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	PRO	0	-0.053	-0.029	42.438	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	HIS	1	0.854	0.938	44.223	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	172	PHE	0	0.013	0.005	42.093	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.048	-0.068	43.790	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.016	-0.009	44.455	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	PHE	0	-0.054	-0.009	43.197	0.001	0.001	0.000	0.000	0.000	0.000
171	A	176	PHE	0	0.003	-0.019	40.321	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.823	-0.897	42.017	0.026	0.026	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.816	0.906	36.219	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	179	ILE	0	-0.018	-0.006	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.008	0.010	29.562	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.039	-0.033	28.584	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.851	-0.922	23.553	0.084	0.084	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.009	0.009	25.166	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	PRO	0	-0.018	-0.009	22.907	0.005	0.005	0.000	0.000	0.000	0.000
180	A	185	CYS	0	-0.018	0.000	20.017	0.002	0.002	0.000	0.000	0.000	0.000
181	A	186	SER	0	-0.035	-0.082	16.707	0.005	0.005	0.000	0.000	0.000	0.000
182	A	187	GLY	0	-0.001	0.010	15.573	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.735	-0.854	12.055	0.043	0.043	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.006	0.012	11.328	0.058	0.058	0.000	0.000	0.000	0.000
185	A	190	MET	0	-0.070	-0.054	12.666	0.042	0.042	0.000	0.000	0.000	0.000
186	A	191	PHE	0	-0.013	0.007	7.212	0.017	0.017	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.840	0.919	6.762	-0.740	-0.740	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.911	0.950	8.062	-0.241	-0.241	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.890	-0.959	11.211	0.076	0.076	0.000	0.000	0.000	0.000
190	A	195	PRO	0	0.040	0.016	7.955	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.042	-0.029	9.221	-0.147	-0.147	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.021	0.010	11.423	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.023	0.000	5.844	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.888	0.941	10.135	0.157	0.157	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.962	-0.978	12.491	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	201	TRP	0	-0.074	-0.017	12.502	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.011	-0.017	14.536	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.877	-0.961	16.674	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.926	-0.961	18.036	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.034	-0.016	17.736	0.008	0.008	0.000	0.000	0.000	0.000
201	A	206	PRO	0	0.055	0.032	18.076	0.013	0.013	0.000	0.000	0.000	0.000
202	A	207	LEU	0	0.062	0.031	20.632	0.009	0.009	0.000	0.000	0.000	0.000
203	A	208	TYR	0	-0.044	-0.012	23.021	0.007	0.007	0.000	0.000	0.000	0.000
204	A	209	CYS	0	-0.068	-0.036	21.235	0.007	0.007	0.000	0.000	0.000	0.000
205	A	210	GLN	0	-0.016	0.007	23.882	0.002	0.002	0.000	0.000	0.000	0.000
206	A	211	LYS	1	0.976	0.983	25.966	0.029	0.029	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.994	1.003	26.142	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	GLN	0	-0.010	-0.029	22.812	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.024	0.016	28.256	0.001	0.001	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.926	-0.960	31.522	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	216	ILE	0	-0.078	-0.037	28.392	0.002	0.002	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.028	-0.001	29.988	0.002	0.002	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.014	0.012	33.450	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.048	-0.036	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.010	-0.010	34.413	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	ILE	0	0.032	0.022	36.224	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.953	0.992	38.620	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	223	MET	0	-0.059	-0.011	37.550	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	LEU	0	-0.009	0.018	37.863	0.001	0.001	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.871	0.935	41.719	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	226	ASN	0	-0.020	-0.037	43.901	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	LYS	1	0.907	0.948	43.717	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	228	GLY	0	-0.005	0.023	41.754	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	GLN	0	-0.027	-0.039	37.062	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	LEU	0	0.020	0.011	32.943	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.009	-0.004	29.364	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	TYR	0	-0.034	-0.027	24.975	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.025	-0.010	24.204	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	THR	0	0.021	0.024	19.896	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	235	CYS	0	-0.042	-0.021	17.038	0.010	0.010	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.010	-0.032	15.826	0.020	0.020	0.000	0.000	0.000	0.000
232	A	237	PHE	0	0.011	0.007	11.652	0.007	0.007	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.029	0.020	16.794	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	PRO	0	0.028	0.008	18.800	0.005	0.005	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.802	-0.902	21.140	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.684	-0.792	19.711	0.017	0.017	0.000	0.000	0.000	0.000
237	A	242	ASN	0	-0.010	0.000	19.911	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLU	-1	-0.683	-0.823	23.543	0.047	0.047	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.869	-0.922	25.881	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.054	-0.005	26.502	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	246	ILE	0	-0.039	-0.033	27.937	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.028	0.010	30.116	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	248	TRP	0	0.076	0.040	31.600	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	LEU	0	-0.058	-0.040	31.759	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.024	-0.024	34.561	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.904	-0.937	35.365	0.005	0.005	0.000	0.000	0.000	0.000
247	A	252	ASN	0	-0.102	-0.043	36.282	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	TYR	0	-0.032	-0.018	36.678	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.002	0.025	40.200	0.001	0.001	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.029	-0.030	36.537	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	THR	0	0.013	0.018	38.687	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	ILE	0	0.006	0.006	32.321	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.891	-0.958	34.692	0.031	0.031	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.922	-0.956	33.683	0.047	0.047	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.033	-0.032	29.313	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	PRO	0	-0.030	-0.008	31.711	0.004	0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.015	-0.004	27.434	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.016	0.005	31.379	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	-0.003	23.957	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	265	SER	0	0.011	0.001	26.922	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.025	-0.010	23.064	0.012	0.012	0.000	0.000	0.000	0.000
262	A	267	SER	0	-0.015	-0.009	20.741	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	268	SER	0	-0.012	-0.004	23.140	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	GLY	0	-0.020	-0.006	23.954	0.003	0.003	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.900	0.951	19.835	-0.069	-0.069	0.000	0.000	0.000	0.000
266	A	271	SER	0	0.024	0.015	25.925	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.878	-0.951	25.421	0.028	0.028	0.000	0.000	0.000	0.000
268	A	273	TRP	0	-0.092	-0.053	19.226	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	GLY	0	0.000	-0.006	26.029	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	SER	0	-0.048	-0.036	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	276	VAL	0	-0.024	0.000	32.697	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.008	-0.005	33.436	0.002	0.002	0.000	0.000	0.000	0.000
273	A	278	GLY	0	0.011	-0.007	34.293	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	LEU	0	0.051	0.023	28.671	0.004	0.004	0.000	0.000	0.000	0.000
275	A	280	GLU	-1	-0.875	-0.914	28.858	0.041	0.041	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.902	0.957	29.540	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.102	-0.050	27.209	0.003	0.003	0.000	0.000	0.000	0.000
278	A	283	ILE	0	0.035	0.016	23.550	0.003	0.003	0.000	0.000	0.000	0.000
279	A	284	ARG	1	0.685	0.801	18.558	-0.072	-0.072	0.000	0.000	0.000	0.000
280	A	285	ILE	0	-0.034	-0.008	17.428	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	TRP	0	0.021	-0.010	14.632	0.008	0.008	0.000	0.000	0.000	0.000
282	A	287	PRO	0	-0.002	0.011	11.237	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	288	HIS	0	-0.045	-0.045	12.142	0.069	0.069	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.922	0.973	13.618	-0.146	-0.146	0.000	0.000	0.000	0.000
285	A	290	ASP	-1	-0.810	-0.900	17.142	0.144	0.144	0.000	0.000	0.000	0.000
286	A	291	GLN	0	-0.011	-0.009	16.966	0.050	0.050	0.000	0.000	0.000	0.000
287	A	292	GLY	0	-0.003	-0.042	16.647	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.796	-0.893	11.605	0.567	0.567	0.000	0.000	0.000	0.000
289	A	294	GLY	0	0.061	0.035	13.214	0.026	0.026	0.000	0.000	0.000	0.000
290	A	295	HIS	0	-0.073	-0.050	15.734	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	296	PHE	0	0.023	0.042	19.174	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	VAL	0	-0.006	-0.018	22.016	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.037	0.026	25.608	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	299	LYS	1	0.919	0.970	29.039	-0.049	-0.049	0.000	0.000	0.000	0.000
295	A	300	LEU	0	0.014	0.010	31.935	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	THR	0	-0.033	-0.005	35.529	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	PHE	0	0.005	0.015	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	HIS	0	-0.014	-0.021	41.103	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	GLY	0	0.026	0.018	44.105	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	305	GLN	0	-0.030	-0.023	45.968	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	ASN	0	-0.028	-0.009	42.793	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	307	GLN	0	0.055	0.040	47.056	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	MET	0	0.007	0.053	48.405	0.001	0.001	0.000	0.000	0.000	0.000
304	A	309	HIS	0	-0.033	-0.018	50.557	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	NME	0	0.016	0.015	51.769	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	ACE	0	0.034	0.007	59.041	0.000	0.000	0.000	0.000	0.000	0.000
307	A	319	LYS	1	0.925	0.943	57.289	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	320	VAL	0	0.011	0.021	54.084	0.000	0.000	0.000	0.000	0.000	0.000
309	A	321	GLN	0	0.048	0.020	56.225	0.001	0.001	0.000	0.000	0.000	0.000
310	A	322	MET	0	0.012	0.033	57.157	0.000	0.000	0.000	0.000	0.000	0.000
311	A	323	THR	0	-0.013	0.006	59.299	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	324	LYS	1	1.022	0.996	62.050	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.899	-0.957	62.609	0.012	0.012	0.000	0.000	0.000	0.000
314	A	326	GLN	0	0.001	0.008	57.651	0.000	0.000	0.000	0.000	0.000	0.000
315	A	327	GLU	-1	-0.891	-0.963	59.958	0.015	0.015	0.000	0.000	0.000	0.000
316	A	328	LYS	1	0.915	0.976	61.846	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	329	LEU	0	-0.015	-0.030	59.272	0.000	0.000	0.000	0.000	0.000	0.000
318	A	330	TRP	0	0.033	0.010	53.144	0.001	0.001	0.000	0.000	0.000	0.000
319	A	331	THR	0	0.025	0.018	58.516	0.001	0.001	0.000	0.000	0.000	0.000
320	A	332	GLU	-1	-0.966	-0.984	61.114	0.015	0.015	0.000	0.000	0.000	0.000
321	A	333	PHE	0	0.015	-0.002	52.590	0.001	0.001	0.000	0.000	0.000	0.000
322	A	334	SER	0	-0.054	-0.031	56.600	0.001	0.001	0.000	0.000	0.000	0.000
323	A	335	ASN	0	0.039	0.018	57.588	0.001	0.001	0.000	0.000	0.000	0.000
324	A	336	ASP	-1	-1.006	-0.988	58.926	0.020	0.020	0.000	0.000	0.000	0.000
325	A	337	PHE	0	-0.011	-0.037	50.548	0.001	0.001	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.034	-0.009	55.406	0.001	0.001	0.000	0.000	0.000	0.000
327	A	339	TYR	0	-0.125	-0.092	49.943	0.002	0.002	0.000	0.000	0.000	0.000
328	A	340	GLU	-1	-0.918	-0.962	54.845	0.019	0.019	0.000	0.000	0.000	0.000
329	A	341	ALA	0	-0.062	-0.033	53.219	0.001	0.001	0.000	0.000	0.000	0.000
330	A	342	THR	0	-0.023	-0.018	51.145	0.000	0.000	0.000	0.000	0.000	0.000
331	A	343	GLY	0	-0.047	-0.022	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	344	ARG	1	0.926	0.963	52.244	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	345	LEU	0	0.034	0.016	52.456	0.001	0.001	0.000	0.000	0.000	0.000
334	A	346	LEU	0	-0.054	-0.027	51.018	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	347	VAL	0	0.003	0.006	52.345	0.001	0.001	0.000	0.000	0.000	0.000
336	A	348	PHE	0	0.008	-0.004	48.470	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	349	ASN	0	-0.054	-0.029	47.974	0.000	0.000	0.000	0.000	0.000	0.000
338	A	350	ASP	-1	-0.914	-0.952	51.224	0.014	0.014	0.000	0.000	0.000	0.000
339	A	351	HIS	1	0.792	0.873	46.836	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	352	LEU	0	0.030	0.022	50.219	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	353	TRP	0	-0.022	-0.020	42.899	0.002	0.002	0.000	0.000	0.000	0.000
342	A	354	GLU	-1	-0.713	-0.808	48.552	0.024	0.024	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.044	-0.027	47.299	0.002	0.002	0.000	0.000	0.000	0.000
344	A	356	PRO	0	0.020	0.005	45.218	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	357	GLU	-1	-0.825	-0.930	48.546	0.018	0.018	0.000	0.000	0.000	0.000
346	A	358	LEU	0	-0.043	-0.025	47.126	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	ALA	0	-0.052	-0.010	46.809	0.000	0.000	0.000	0.000	0.000	0.000
348	A	360	PRO	0	0.044	0.026	46.369	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	361	SER	0	-0.012	-0.007	49.238	0.000	0.000	0.000	0.000	0.000	0.000
350	A	362	LEU	0	0.010	-0.007	45.180	0.000	0.000	0.000	0.000	0.000	0.000
351	A	363	ASP	-1	-0.878	-0.925	47.350	0.012	0.012	0.000	0.000	0.000	0.000
352	A	364	GLY	0	-0.032	-0.030	47.705	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	LEU	0	-0.058	-0.028	41.825	0.000	0.000	0.000	0.000	0.000	0.000
354	A	366	LYS	1	0.912	0.936	39.572	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	367	VAL	0	0.019	0.008	40.550	0.002	0.002	0.000	0.000	0.000	0.000
356	A	368	VAL	0	-0.084	-0.033	37.027	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	369	ARG	1	0.840	0.897	38.715	-0.033	-0.033	0.000	0.000	0.000	0.000
358	A	370	THR	0	0.033	0.017	41.333	0.000	0.000	0.000	0.000	0.000	0.000
359	A	371	GLY	0	0.037	0.022	43.322	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	372	LEU	0	0.000	-0.001	43.491	0.002	0.002	0.000	0.000	0.000	0.000
361	A	373	HIS	0	-0.055	-0.019	44.393	0.000	0.000	0.000	0.000	0.000	0.000
362	A	374	LEU	0	0.053	0.052	46.155	0.001	0.001	0.000	0.000	0.000	0.000
363	A	375	GLY	0	0.029	0.001	49.128	0.001	0.001	0.000	0.000	0.000	0.000
364	A	376	ASP	-1	-0.881	-0.899	48.345	0.020	0.020	0.000	0.000	0.000	0.000
365	A	377	PHE	0	0.034	0.024	51.453	0.000	0.000	0.000	0.000	0.000	0.000
366	A	378	LYS	1	0.894	0.931	50.082	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	379	LYS	1	0.960	0.951	56.150	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	380	ASN	0	0.024	0.033	59.425	0.000	0.000	0.000	0.000	0.000	0.000
369	A	381	ARG	1	0.905	0.963	54.949	-0.016	-0.016	0.000	0.000	0.000	0.000
370	A	382	PHE	0	0.076	0.035	52.347	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-1.007	-1.003	51.649	0.019	0.019	0.000	0.000	0.000	0.000
372	A	384	PRO	0	0.070	0.058	50.233	0.000	0.000	0.000	0.000	0.000	0.000
373	A	385	SER	0	-0.046	-0.059	45.622	0.001	0.001	0.000	0.000	0.000	0.000
374	A	386	TYR	0	0.037	0.006	37.442	0.001	0.001	0.000	0.000	0.000	0.000
375	A	387	ALA	0	0.023	0.001	41.981	0.002	0.002	0.000	0.000	0.000	0.000
376	A	388	LEU	0	0.003	0.018	43.009	0.001	0.001	0.000	0.000	0.000	0.000
377	A	389	ALA	0	-0.002	0.006	44.417	0.001	0.001	0.000	0.000	0.000	0.000
378	A	390	LEU	0	-0.039	-0.016	38.231	0.001	0.001	0.000	0.000	0.000	0.000
379	A	391	ALA	0	0.011	0.019	41.407	0.003	0.003	0.000	0.000	0.000	0.000
380	A	392	THR	0	-0.054	-0.015	43.639	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	393	LYS	1	0.960	0.962	44.875	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	394	LYN	0	0.001	0.010	46.477	0.001	0.001	0.000	0.000	0.000	0.000
383	A	395	ILE	0	0.034	0.000	46.403	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	396	GLU	-1	-0.934	-0.968	50.266	0.031	0.031	0.000	0.000	0.000	0.000
385	A	397	ASN	0	-0.036	-0.020	53.337	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	398	ILE	0	0.011	0.026	49.952	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	399	PRO	0	0.006	0.009	54.256	0.001	0.001	0.000	0.000	0.000	0.000
388	A	400	CYS	0	-0.005	0.007	51.153	0.001	0.001	0.000	0.000	0.000	0.000
389	A	401	LEU	0	-0.056	-0.029	50.636	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	402	PRO	0	0.031	0.013	48.977	0.001	0.001	0.000	0.000	0.000	0.000
391	A	403	ILE	0	-0.018	-0.001	43.813	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	404	THR	0	0.033	0.022	45.780	0.002	0.002	0.000	0.000	0.000	0.000
393	A	405	GLN	0	0.076	0.013	39.708	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	406	LYS	1	0.985	0.999	41.654	-0.038	-0.038	0.000	0.000	0.000	0.000
395	A	407	GLU	-1	-0.754	-0.862	43.482	0.030	0.030	0.000	0.000	0.000	0.000
396	A	408	TRP	0	-0.008	0.001	35.227	0.000	0.000	0.000	0.000	0.000	0.000
397	A	409	GLN	0	0.012	-0.012	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	410	SER	0	0.019	0.013	40.579	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	411	TYR	0	-0.031	-0.017	42.246	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	412	THR	0	-0.011	-0.013	37.951	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	413	ALA	0	0.016	0.025	39.264	0.000	0.000	0.000	0.000	0.000	0.000
402	A	414	GLY	0	-0.061	-0.056	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	415	GLU	-1	-0.971	-0.982	43.615	0.026	0.026	0.000	0.000	0.000	0.000
404	A	416	THR	0	-0.094	-0.048	46.355	0.001	0.001	0.000	0.000	0.000	0.000
405	A	417	PHE	0	0.072	0.037	47.816	0.001	0.001	0.000	0.000	0.000	0.000
406	A	418	GLN	0	0.011	0.001	50.486	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	ARG	1	0.764	0.844	50.310	-0.027	-0.027	0.000	0.000	0.000	0.000
408	A	420	ASP	-1	-0.860	-0.908	55.482	0.020	0.020	0.000	0.000	0.000	0.000
409	A	421	GLY	0	0.043	0.006	58.940	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	ASN	0	-0.092	-0.063	59.845	0.000	0.000	0.000	0.000	0.000	0.000
411	A	423	GLN	0	0.068	0.044	57.559	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	424	GLY	0	0.017	0.019	57.712	0.000	0.000	0.000	0.000	0.000	0.000
413	A	425	TRP	0	-0.012	-0.023	51.068	0.001	0.001	0.000	0.000	0.000	0.000
414	A	426	VAL	0	0.027	0.020	51.426	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	LEU	0	0.034	0.023	46.155	0.001	0.001	0.000	0.000	0.000	0.000
416	A	428	LEU	0	-0.027	-0.022	45.877	0.000	0.000	0.000	0.000	0.000	0.000
417	A	429	VAL	0	0.036	0.013	45.407	0.002	0.002	0.000	0.000	0.000	0.000
418	A	430	LEU	0	-0.034	-0.013	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	431	ASP	-1	-0.787	-0.825	42.916	0.048	0.048	0.000	0.000	0.000	0.000
420	A	432	LYS	1	0.996	0.976	43.474	-0.045	-0.045	0.000	0.000	0.000	0.000
421	A	433	ILE	0	-0.028	-0.012	38.380	0.000	0.000	0.000	0.000	0.000	0.000
422	A	434	PRO	0	0.012	0.015	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	435	VAL	0	-0.040	-0.014	40.469	0.002	0.002	0.000	0.000	0.000	0.000
424	A	436	GLY	0	0.044	0.004	41.754	0.000	0.000	0.000	0.000	0.000	0.000
425	A	437	PHE	0	0.021	0.027	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	438	GLY	0	0.013	0.015	47.506	0.000	0.000	0.000	0.000	0.000	0.000
427	A	439	LYS	1	0.900	0.959	49.910	-0.019	-0.019	0.000	0.000	0.000	0.000
428	A	440	GLN	0	0.011	0.014	53.503	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	441	VAL	0	-0.059	-0.030	55.765	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	442	LYS	1	0.930	0.938	58.494	-0.015	-0.015	0.000	0.000	0.000	0.000
431	A	443	GLY	0	0.041	0.038	58.947	0.000	0.000	0.000	0.000	0.000	0.000
432	A	444	THR	0	-0.048	-0.003	54.705	0.001	0.001	0.000	0.000	0.000	0.000
433	A	445	VAL	0	0.021	0.010	50.386	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	446	LYS	1	0.935	0.960	51.281	-0.018	-0.018	0.000	0.000	0.000	0.000
435	A	447	ASN	0	0.001	0.007	44.355	0.000	0.000	0.000	0.000	0.000	0.000
436	A	448	PHE	0	-0.051	-0.033	46.966	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	449	PHE	0	0.028	0.041	37.316	0.001	0.001	0.000	0.000	0.000	0.000
438	A	450	PRO	0	0.014	0.002	40.054	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	451	LYS	1	0.969	0.957	40.451	-0.019	-0.019	0.000	0.000	0.000	0.000
440	A	452	GLY	0	-0.033	-0.011	38.301	0.000	0.000	0.000	0.000	0.000	0.000
441	A	453	LEU	0	0.007	0.008	34.878	0.002	0.002	0.000	0.000	0.000	0.000
442	A	454	ARG	1	0.869	0.957	36.169	-0.025	-0.025	0.000	0.000	0.000	0.000
443	A	455	PHE	0	-0.082	-0.031	34.350	0.002	0.002	0.000	0.000	0.000	0.000
444	A	456	NME	0	0.010	0.020	36.330	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )