FMO DATABASE

FMODB ID: 6637Z

Calculation Name: 4OO3-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OO3

Chain ID: A

ChEMBL ID:

UniProt ID: A7ABT3

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	441
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8271183.199181
FMO2-HF: Nuclear repulsion	8098340.561863
FMO2-HF: Total energy	-172842.637318
FMO2-MP2: Total energy	-173350.167169

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:26:ACE )

Summations of interaction energy for fragment #1(A:26: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.
0.76	1.48	-0.006	-0.336	-0.378	0

Interaction energy analysis for fragmet #1(A:26:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.043

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].
3	A	28	GLY	0	-0.004	0.011	3.851	1.318	2.038	-0.006	-0.336	-0.378
4	A	29	PHE	0	-0.043	-0.013	7.033	0.012	0.012	0.000	0.000	0.000
5	A	30	THR	0	-0.010	-0.027	9.992	0.015	0.015	0.000	0.000	0.000
6	A	31	GLY	0	-0.033	-0.025	12.485	0.067	0.067	0.000	0.000	0.000
7	A	32	ALA	0	-0.045	-0.005	11.744	0.058	0.058	0.000	0.000	0.000
8	A	33	PRO	0	0.003	-0.025	13.846	0.024	0.024	0.000	0.000	0.000
9	A	34	GLY	0	-0.046	-0.016	14.069	-0.010	-0.010	0.000	0.000	0.000
10	A	35	GLU	-1	-0.740	-0.862	10.120	-0.416	-0.416	0.000	0.000	0.000
11	A	36	VAL	0	0.007	0.006	10.674	0.043	0.043	0.000	0.000	0.000
12	A	37	LYS	1	0.925	0.958	9.040	-0.083	-0.083	0.000	0.000	0.000
13	A	38	LEU	0	0.048	0.021	13.966	0.027	0.027	0.000	0.000	0.000
14	A	39	ILE	0	0.005	0.011	15.101	0.017	0.017	0.000	0.000	0.000
15	A	40	THR	0	0.011	0.000	18.667	-0.012	-0.012	0.000	0.000	0.000
16	A	41	LEU	0	-0.022	-0.013	21.904	0.008	0.008	0.000	0.000	0.000
17	A	42	ASP	-1	-0.863	-0.929	23.806	0.046	0.046	0.000	0.000	0.000
18	A	43	PRO	0	-0.033	0.011	26.411	-0.005	-0.005	0.000	0.000	0.000
19	A	44	GLY	0	0.056	-0.003	28.596	0.000	0.000	0.000	0.000	0.000
20	A	45	HIS	0	-0.014	-0.013	31.234	-0.003	-0.003	0.000	0.000	0.000
21	A	46	PHE	0	-0.025	-0.016	31.151	0.002	0.002	0.000	0.000	0.000
22	A	47	HIS	0	0.009	-0.027	29.319	-0.003	-0.003	0.000	0.000	0.000
23	A	48	ALA	0	0.015	0.021	26.596	-0.003	-0.003	0.000	0.000	0.000
24	A	49	ALA	0	0.010	0.002	26.092	0.000	0.000	0.000	0.000	0.000
25	A	50	LEU	0	-0.061	-0.016	27.707	-0.004	-0.004	0.000	0.000	0.000
26	A	51	VAL	0	0.049	0.026	22.250	-0.006	-0.006	0.000	0.000	0.000
27	A	52	GLN	0	-0.034	-0.026	22.976	-0.002	-0.002	0.000	0.000	0.000
28	A	53	LYS	1	0.878	0.973	25.310	0.015	0.015	0.000	0.000	0.000
29	A	54	VAL	0	0.033	0.008	25.593	0.000	0.000	0.000	0.000	0.000
30	A	55	SER	0	0.012	-0.002	23.821	0.003	0.003	0.000	0.000	0.000
31	A	56	TYR	0	0.037	0.021	20.609	-0.007	-0.007	0.000	0.000	0.000
32	A	57	PRO	0	0.026	0.008	19.536	0.002	0.002	0.000	0.000	0.000
33	A	58	GLN	0	-0.016	-0.010	14.749	0.025	0.025	0.000	0.000	0.000
34	A	59	VAL	0	-0.043	-0.002	15.193	-0.004	-0.004	0.000	0.000	0.000
35	A	60	SER	0	-0.050	-0.019	14.823	0.003	0.003	0.000	0.000	0.000
36	A	61	LYS	1	0.973	0.968	16.737	0.059	0.059	0.000	0.000	0.000
37	A	62	ASP	-1	-0.888	-0.907	17.221	0.059	0.059	0.000	0.000	0.000
38	A	63	VAL	0	-0.015	-0.007	17.737	0.004	0.004	0.000	0.000	0.000
39	A	64	TYR	0	-0.010	-0.003	15.422	0.014	0.014	0.000	0.000	0.000
40	A	65	VAL	0	0.032	0.027	19.911	-0.002	-0.002	0.000	0.000	0.000
41	A	66	TYR	0	-0.043	-0.036	19.014	0.009	0.009	0.000	0.000	0.000
42	A	67	ALA	0	0.008	-0.010	24.257	-0.005	-0.005	0.000	0.000	0.000
43	A	68	PRO	0	0.037	0.041	27.818	0.004	0.004	0.000	0.000	0.000
44	A	69	THR	0	0.006	-0.003	31.144	-0.002	-0.002	0.000	0.000	0.000
45	A	70	GLY	0	0.003	-0.009	33.536	-0.001	-0.001	0.000	0.000	0.000
46	A	71	PHE	0	0.031	0.012	35.143	0.000	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.806	-0.900	32.992	0.030	0.030	0.000	0.000	0.000
48	A	73	VAL	0	0.030	0.008	28.962	-0.002	-0.002	0.000	0.000	0.000
49	A	74	ASP	-1	-0.889	-0.942	31.504	0.035	0.035	0.000	0.000	0.000
50	A	75	GLU	-1	-0.946	-0.979	34.086	0.014	0.014	0.000	0.000	0.000
51	A	76	HIS	0	-0.029	-0.018	26.029	-0.006	-0.006	0.000	0.000	0.000
52	A	77	LEU	0	0.041	0.012	27.768	-0.003	-0.003	0.000	0.000	0.000
53	A	78	LYS	1	0.852	0.925	30.779	-0.023	-0.023	0.000	0.000	0.000
54	A	79	ARG	1	0.908	0.969	31.666	-0.018	-0.018	0.000	0.000	0.000
55	A	80	ILE	0	0.002	0.020	26.626	-0.005	-0.005	0.000	0.000	0.000
56	A	81	GLN	0	0.038	0.017	29.708	-0.002	-0.002	0.000	0.000	0.000
57	A	82	GLY	0	0.009	0.009	31.849	-0.003	-0.003	0.000	0.000	0.000
58	A	83	PHE	0	-0.027	-0.031	28.699	-0.004	-0.004	0.000	0.000	0.000
59	A	84	ASN	0	0.013	0.036	27.523	-0.008	-0.008	0.000	0.000	0.000
60	A	85	THR	0	-0.099	-0.052	30.959	-0.001	-0.001	0.000	0.000	0.000
61	A	86	ARG	1	0.741	0.886	29.961	0.022	0.022	0.000	0.000	0.000
62	A	87	ALA	0	-0.001	-0.015	35.546	-0.001	-0.001	0.000	0.000	0.000
63	A	88	GLU	-1	-0.924	-0.956	36.186	-0.028	-0.028	0.000	0.000	0.000
64	A	89	ASN	0	-0.012	-0.012	31.136	-0.001	-0.001	0.000	0.000	0.000
65	A	90	PRO	0	0.006	0.031	31.231	-0.001	-0.001	0.000	0.000	0.000
66	A	91	THR	0	-0.035	-0.038	26.600	-0.004	-0.004	0.000	0.000	0.000
67	A	92	ALA	0	-0.026	-0.029	25.308	0.002	0.002	0.000	0.000	0.000
68	A	93	TRP	0	-0.105	-0.045	20.452	0.001	0.001	0.000	0.000	0.000
69	A	94	ASN	0	-0.043	-0.036	21.511	0.000	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.798	-0.917	22.279	0.041	0.041	0.000	0.000	0.000
71	A	96	ILE	0	-0.030	-0.009	19.440	0.004	0.004	0.000	0.000	0.000
72	A	97	VAL	0	-0.005	-0.012	22.679	0.008	0.008	0.000	0.000	0.000
73	A	98	TYR	0	-0.092	-0.067	24.086	0.005	0.005	0.000	0.000	0.000
74	A	99	THR	0	-0.007	-0.022	25.863	-0.004	-0.004	0.000	0.000	0.000
75	A	100	GLY	0	0.004	-0.006	29.071	0.001	0.001	0.000	0.000	0.000
76	A	101	ASP	-1	-0.888	-0.952	29.780	0.066	0.066	0.000	0.000	0.000
77	A	102	ASP	-1	-0.855	-0.887	27.298	0.107	0.107	0.000	0.000	0.000
78	A	103	TYR	0	-0.044	-0.073	25.662	0.013	0.013	0.000	0.000	0.000
79	A	104	LEU	0	0.006	-0.001	22.448	0.011	0.011	0.000	0.000	0.000
80	A	105	GLU	-1	-0.953	-0.979	22.126	0.142	0.142	0.000	0.000	0.000
81	A	106	LYS	1	0.934	0.964	21.822	-0.112	-0.112	0.000	0.000	0.000
82	A	107	MET	0	-0.012	0.023	18.387	0.031	0.031	0.000	0.000	0.000
83	A	108	LEU	0	-0.026	-0.024	17.545	0.034	0.034	0.000	0.000	0.000
84	A	109	ALA	0	-0.053	-0.024	16.768	0.047	0.047	0.000	0.000	0.000
85	A	110	GLU	-1	-0.902	-0.945	16.798	0.218	0.218	0.000	0.000	0.000
86	A	111	LYS	1	0.865	0.942	11.946	-0.345	-0.345	0.000	0.000	0.000
87	A	112	LYS	1	0.940	0.978	12.261	-0.130	-0.130	0.000	0.000	0.000
88	A	113	GLY	0	-0.010	-0.005	12.911	-0.025	-0.025	0.000	0.000	0.000
89	A	114	ASN	0	-0.024	-0.014	8.849	0.043	0.043	0.000	0.000	0.000
90	A	115	VAL	0	0.033	0.017	11.806	-0.039	-0.039	0.000	0.000	0.000
91	A	116	MET	0	-0.053	-0.007	15.222	0.001	0.001	0.000	0.000	0.000
92	A	117	ILE	0	0.028	0.016	18.387	-0.016	-0.016	0.000	0.000	0.000
93	A	118	GLN	0	0.063	0.018	21.807	0.002	0.002	0.000	0.000	0.000
94	A	119	ALA	0	0.002	-0.008	24.626	-0.008	-0.008	0.000	0.000	0.000
95	A	120	GLY	0	0.044	0.015	28.224	0.002	0.002	0.000	0.000	0.000
96	A	121	ASN	0	-0.004	-0.001	31.170	-0.002	-0.002	0.000	0.000	0.000
97	A	122	ASN	0	0.031	-0.012	30.817	0.005	0.005	0.000	0.000	0.000
98	A	123	GLY	0	-0.022	0.001	31.893	0.000	0.000	0.000	0.000	0.000
99	A	124	LYS	1	0.906	0.958	29.479	-0.050	-0.050	0.000	0.000	0.000
100	A	125	LYS	1	0.833	0.946	26.705	-0.018	-0.018	0.000	0.000	0.000
101	A	126	THR	0	0.017	-0.009	25.871	0.006	0.006	0.000	0.000	0.000
102	A	127	GLU	-1	-0.884	-0.946	25.184	0.088	0.088	0.000	0.000	0.000
103	A	128	TYR	0	-0.056	-0.009	23.749	0.014	0.014	0.000	0.000	0.000
104	A	129	ILE	0	0.006	0.005	21.228	0.014	0.014	0.000	0.000	0.000
105	A	130	LYS	1	0.991	0.996	20.298	-0.089	-0.089	0.000	0.000	0.000
106	A	131	LYS	1	0.933	0.965	19.775	-0.119	-0.119	0.000	0.000	0.000
107	A	132	THR	0	-0.024	-0.019	16.771	0.030	0.030	0.000	0.000	0.000
108	A	133	LEU	0	0.021	0.011	15.721	0.029	0.029	0.000	0.000	0.000
109	A	134	GLU	-1	-0.930	-0.976	14.855	0.173	0.173	0.000	0.000	0.000
110	A	135	ALA	0	-0.099	-0.048	14.180	0.044	0.044	0.000	0.000	0.000
111	A	136	GLY	0	-0.047	-0.025	10.726	0.082	0.082	0.000	0.000	0.000
112	A	137	ILE	0	-0.042	-0.005	10.624	0.006	0.006	0.000	0.000	0.000
113	A	138	ASN	0	0.050	0.019	11.011	-0.048	-0.048	0.000	0.000	0.000
114	A	139	VAL	0	-0.008	-0.011	14.607	0.016	0.016	0.000	0.000	0.000
115	A	140	LEU	0	0.015	0.030	18.378	-0.015	-0.015	0.000	0.000	0.000
116	A	141	SER	0	-0.004	-0.039	21.153	0.013	0.013	0.000	0.000	0.000
117	A	142	ASP	-1	-0.798	-0.881	24.425	-0.007	-0.007	0.000	0.000	0.000
118	A	143	LYS	1	0.833	0.957	27.962	0.003	0.003	0.000	0.000	0.000
119	A	144	PRO	0	-0.043	-0.018	30.432	0.001	0.001	0.000	0.000	0.000
120	A	145	MET	0	0.005	-0.020	24.733	0.006	0.006	0.000	0.000	0.000
121	A	146	ALA	0	-0.015	0.001	28.585	0.006	0.006	0.000	0.000	0.000
122	A	147	ILE	0	0.039	0.027	31.310	-0.004	-0.004	0.000	0.000	0.000
123	A	148	ASN	0	0.026	0.021	34.528	0.000	0.000	0.000	0.000	0.000
124	A	149	SER	0	0.082	0.008	34.539	0.001	0.001	0.000	0.000	0.000
125	A	150	GLN	0	-0.062	-0.018	33.454	0.002	0.002	0.000	0.000	0.000
126	A	151	SER	0	0.030	-0.023	31.093	0.002	0.002	0.000	0.000	0.000
127	A	152	PHE	0	0.038	0.010	29.919	0.002	0.002	0.000	0.000	0.000
128	A	153	LYS	1	0.975	0.993	29.886	-0.030	-0.030	0.000	0.000	0.000
129	A	154	LEU	0	-0.001	-0.002	26.455	0.001	0.001	0.000	0.000	0.000
130	A	155	LEU	0	0.031	0.011	25.081	0.005	0.005	0.000	0.000	0.000
131	A	156	GLU	-1	-0.804	-0.839	25.189	0.012	0.012	0.000	0.000	0.000
132	A	157	GLU	-1	-0.948	-0.967	23.248	0.071	0.071	0.000	0.000	0.000
133	A	158	CYS	0	-0.068	-0.017	21.435	0.008	0.008	0.000	0.000	0.000
134	A	159	PHE	0	0.053	0.012	20.242	0.002	0.002	0.000	0.000	0.000
135	A	160	ALA	0	-0.042	-0.010	20.464	-0.008	-0.008	0.000	0.000	0.000
136	A	161	ILE	0	-0.015	-0.020	16.807	0.002	0.002	0.000	0.000	0.000
137	A	162	ALA	0	-0.008	-0.004	16.080	0.011	0.011	0.000	0.000	0.000
138	A	163	LYS	1	0.955	0.979	15.385	0.021	0.021	0.000	0.000	0.000
139	A	164	GLN	0	-0.054	-0.029	15.317	-0.031	-0.031	0.000	0.000	0.000
140	A	165	LYS	1	0.842	0.925	12.006	-0.255	-0.255	0.000	0.000	0.000
141	A	166	ASN	0	-0.057	-0.006	10.868	-0.013	-0.013	0.000	0.000	0.000
142	A	167	ILE	0	-0.021	0.019	10.859	-0.032	-0.032	0.000	0.000	0.000
143	A	168	MET	0	-0.015	0.001	13.208	-0.008	-0.008	0.000	0.000	0.000
144	A	169	LEU	0	-0.035	-0.013	16.367	0.024	0.024	0.000	0.000	0.000
145	A	170	TYR	0	-0.063	-0.067	19.559	-0.012	-0.012	0.000	0.000	0.000
146	A	171	ASP	-1	-0.728	-0.887	22.172	-0.005	-0.005	0.000	0.000	0.000
147	A	172	ILE	0	0.001	0.000	25.453	-0.008	-0.008	0.000	0.000	0.000
148	A	173	MET	0	-0.059	0.005	27.747	0.006	0.006	0.000	0.000	0.000
149	A	174	THR	0	0.000	-0.020	30.660	-0.003	-0.003	0.000	0.000	0.000
150	A	175	GLU	-1	-0.863	-0.933	32.334	-0.023	-0.023	0.000	0.000	0.000
151	A	176	ARG	1	0.773	0.863	27.974	0.040	0.040	0.000	0.000	0.000
152	A	177	ASN	0	-0.034	-0.016	29.926	-0.005	-0.005	0.000	0.000	0.000
153	A	178	GLU	-1	-0.803	-0.853	34.192	-0.026	-0.026	0.000	0.000	0.000
154	A	179	ILE	0	0.012	-0.001	37.778	-0.001	-0.001	0.000	0.000	0.000
155	A	180	THR	0	-0.077	-0.074	40.243	0.000	0.000	0.000	0.000	0.000
156	A	181	THR	0	0.025	0.009	37.469	0.000	0.000	0.000	0.000	0.000
157	A	182	MET	0	-0.067	-0.025	34.770	-0.001	-0.001	0.000	0.000	0.000
158	A	183	LEU	0	-0.008	-0.005	38.813	-0.001	-0.001	0.000	0.000	0.000
159	A	184	GLN	0	-0.015	-0.005	42.353	0.002	0.002	0.000	0.000	0.000
160	A	185	ARG	1	0.846	0.917	33.126	0.047	0.047	0.000	0.000	0.000
161	A	186	GLU	-1	-0.861	-0.926	39.547	-0.043	-0.043	0.000	0.000	0.000
162	A	187	LEU	0	0.016	0.014	41.495	0.000	0.000	0.000	0.000	0.000
163	A	188	SER	0	-0.059	-0.030	42.209	0.001	0.001	0.000	0.000	0.000
164	A	189	THR	0	-0.061	-0.043	39.718	0.000	0.000	0.000	0.000	0.000
165	A	190	ILE	0	-0.010	0.006	43.160	-0.001	-0.001	0.000	0.000	0.000
166	A	191	PRO	0	-0.002	-0.008	45.967	0.002	0.002	0.000	0.000	0.000
167	A	192	ALA	0	-0.025	-0.023	48.949	0.002	0.002	0.000	0.000	0.000
168	A	193	VAL	0	0.031	0.024	48.950	0.001	0.001	0.000	0.000	0.000
169	A	194	TYR	0	0.039	0.028	46.303	0.002	0.002	0.000	0.000	0.000
170	A	195	GLY	0	-0.032	-0.015	49.864	0.002	0.002	0.000	0.000	0.000
171	A	196	GLU	-1	-0.990	-1.002	48.406	-0.022	-0.022	0.000	0.000	0.000
172	A	197	GLN	0	0.057	0.040	44.831	0.000	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.030	-0.004	47.652	0.001	0.001	0.000	0.000	0.000
174	A	199	LYS	1	0.971	0.978	46.558	0.018	0.018	0.000	0.000	0.000
175	A	200	GLY	0	0.036	0.025	49.525	0.001	0.001	0.000	0.000	0.000
176	A	201	SER	0	-0.036	-0.032	52.091	0.000	0.000	0.000	0.000	0.000
177	A	202	PRO	0	0.003	-0.011	51.253	0.000	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.928	-0.963	52.509	-0.006	-0.006	0.000	0.000	0.000
179	A	204	GLU	-1	-0.959	-0.977	54.709	-0.009	-0.009	0.000	0.000	0.000
180	A	205	PRO	0	-0.022	-0.009	49.120	-0.001	-0.001	0.000	0.000	0.000
181	A	206	ALA	0	-0.007	-0.002	48.467	0.000	0.000	0.000	0.000	0.000
182	A	207	ILE	0	0.016	0.014	43.367	-0.001	-0.001	0.000	0.000	0.000
183	A	208	VAL	0	-0.004	0.003	46.962	0.002	0.002	0.000	0.000	0.000
184	A	209	LYS	1	0.865	0.932	41.079	0.018	0.018	0.000	0.000	0.000
185	A	210	GLU	-1	-0.892	-0.955	45.713	-0.005	-0.005	0.000	0.000	0.000
186	A	211	SER	0	-0.002	0.001	43.841	-0.001	-0.001	0.000	0.000	0.000
187	A	212	VAL	0	-0.015	0.005	46.015	0.002	0.002	0.000	0.000	0.000
188	A	213	HIS	0	0.032	0.014	41.882	0.000	0.000	0.000	0.000	0.000
189	A	214	HIS	0	-0.061	-0.058	45.303	0.001	0.001	0.000	0.000	0.000
190	A	215	LEU	0	-0.009	-0.003	44.093	0.000	0.000	0.000	0.000	0.000
191	A	216	PHE	0	0.033	0.032	44.781	0.000	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.861	0.932	43.369	0.002	0.002	0.000	0.000	0.000
193	A	218	LEU	0	-0.028	-0.013	46.265	0.001	0.001	0.000	0.000	0.000
194	A	219	VAL	0	0.030	0.010	42.210	-0.001	-0.001	0.000	0.000	0.000
195	A	220	ASP	-1	-0.809	-0.885	45.558	-0.003	-0.003	0.000	0.000	0.000
196	A	221	ASN	0	-0.076	-0.045	47.505	0.001	0.001	0.000	0.000	0.000
197	A	222	LYS	1	0.844	0.912	45.163	0.001	0.001	0.000	0.000	0.000
198	A	223	PRO	0	0.006	-0.014	45.959	-0.001	-0.001	0.000	0.000	0.000
199	A	224	LEU	0	-0.016	0.017	39.669	0.001	0.001	0.000	0.000	0.000
200	A	225	THR	0	-0.008	0.003	41.148	0.000	0.000	0.000	0.000	0.000
201	A	226	ARG	1	0.808	0.895	39.382	-0.006	-0.006	0.000	0.000	0.000
202	A	227	PRO	0	0.066	0.041	36.628	0.000	0.000	0.000	0.000	0.000
203	A	228	VAL	0	0.021	0.002	39.640	-0.001	-0.001	0.000	0.000	0.000
204	A	229	TRP	0	-0.062	-0.037	34.112	-0.002	-0.002	0.000	0.000	0.000
205	A	230	TYR	0	-0.003	-0.003	37.990	-0.001	-0.001	0.000	0.000	0.000
206	A	231	LEU	0	-0.011	-0.016	39.960	-0.002	-0.002	0.000	0.000	0.000
207	A	232	ASP	-1	-0.744	-0.861	40.778	0.024	0.024	0.000	0.000	0.000
208	A	233	VAL	0	0.034	0.015	40.190	0.001	0.001	0.000	0.000	0.000
209	A	234	ASN	0	-0.099	-0.048	39.373	0.000	0.000	0.000	0.000	0.000
210	A	235	GLN	0	-0.062	-0.030	36.196	0.005	0.005	0.000	0.000	0.000
211	A	236	GLN	0	0.029	0.021	35.275	0.003	0.003	0.000	0.000	0.000
212	A	237	GLY	0	0.028	0.026	36.267	-0.001	-0.001	0.000	0.000	0.000
213	A	238	GLU	-1	-0.796	-0.889	37.891	0.011	0.011	0.000	0.000	0.000
214	A	239	GLY	0	0.060	0.006	40.059	-0.001	-0.001	0.000	0.000	0.000
215	A	240	ILE	0	-0.051	-0.016	41.290	-0.001	-0.001	0.000	0.000	0.000
216	A	241	VAL	0	-0.045	0.006	36.746	-0.001	-0.001	0.000	0.000	0.000
217	A	242	ASP	-1	-0.801	-0.891	36.130	0.006	0.006	0.000	0.000	0.000
218	A	243	VAL	0	-0.003	-0.017	36.393	-0.002	-0.002	0.000	0.000	0.000
219	A	244	THR	0	-0.012	-0.030	38.314	-0.002	-0.002	0.000	0.000	0.000
220	A	245	THR	0	0.000	0.011	32.361	-0.002	-0.002	0.000	0.000	0.000
221	A	246	HIS	0	0.046	0.012	33.072	-0.001	-0.001	0.000	0.000	0.000
222	A	247	LEU	0	-0.023	-0.002	36.001	-0.003	-0.003	0.000	0.000	0.000
223	A	248	VAL	0	0.013	-0.002	35.934	-0.002	-0.002	0.000	0.000	0.000
224	A	249	ASP	-1	-0.824	-0.905	32.069	-0.030	-0.030	0.000	0.000	0.000
225	A	250	LEU	0	0.020	0.020	34.941	-0.003	-0.003	0.000	0.000	0.000
226	A	251	VAL	0	-0.018	0.005	37.424	-0.002	-0.002	0.000	0.000	0.000
227	A	252	GLN	0	-0.056	-0.038	32.764	0.001	0.001	0.000	0.000	0.000
228	A	253	TRP	0	0.031	0.011	31.462	-0.001	-0.001	0.000	0.000	0.000
229	A	254	GLU	-1	-0.797	-0.914	35.378	-0.027	-0.027	0.000	0.000	0.000
230	A	255	ALA	0	0.016	0.016	38.808	-0.001	-0.001	0.000	0.000	0.000
231	A	256	PHE	0	-0.105	-0.054	37.302	0.001	0.001	0.000	0.000	0.000
232	A	257	PRO	0	0.053	0.029	35.488	-0.002	-0.002	0.000	0.000	0.000
233	A	258	ASP	-1	-0.899	-0.946	31.752	-0.060	-0.060	0.000	0.000	0.000
234	A	259	GLN	0	-0.010	0.001	32.320	0.001	0.001	0.000	0.000	0.000
235	A	260	ILE	0	-0.013	-0.014	28.820	0.001	0.001	0.000	0.000	0.000
236	A	261	ILE	0	-0.030	-0.017	32.159	0.002	0.002	0.000	0.000	0.000
237	A	262	ASP	-1	-0.880	-0.949	32.589	-0.012	-0.012	0.000	0.000	0.000
238	A	263	TYR	0	-0.121	-0.134	30.793	0.002	0.002	0.000	0.000	0.000
239	A	264	ARG	1	0.906	0.954	30.169	0.002	0.002	0.000	0.000	0.000
240	A	265	LYS	1	0.880	0.940	36.744	0.014	0.014	0.000	0.000	0.000
241	A	266	ASP	-1	-0.843	-0.915	37.051	-0.019	-0.019	0.000	0.000	0.000
242	A	267	ILE	0	-0.025	-0.003	37.330	-0.001	-0.001	0.000	0.000	0.000
243	A	268	GLU	-1	-0.942	-0.959	40.362	-0.003	-0.003	0.000	0.000	0.000
244	A	269	LEU	0	-0.024	-0.009	40.691	-0.001	-0.001	0.000	0.000	0.000
245	A	270	ILE	0	-0.060	-0.023	44.661	0.000	0.000	0.000	0.000	0.000
246	A	271	ASP	-1	-0.793	-0.909	47.716	0.002	0.002	0.000	0.000	0.000
247	A	272	ALA	0	0.004	0.005	45.764	-0.001	-0.001	0.000	0.000	0.000
248	A	273	ASN	0	-0.060	-0.008	47.658	0.002	0.002	0.000	0.000	0.000
249	A	274	ARG	1	0.882	0.908	45.747	-0.011	-0.011	0.000	0.000	0.000
250	A	275	TRP	0	-0.006	-0.007	48.180	0.001	0.001	0.000	0.000	0.000
251	A	276	THR	0	-0.020	-0.014	48.852	0.000	0.000	0.000	0.000	0.000
252	A	277	THR	0	-0.011	-0.002	49.280	-0.001	-0.001	0.000	0.000	0.000
253	A	278	SER	0	-0.057	-0.033	50.838	0.001	0.001	0.000	0.000	0.000
254	A	279	ILE	0	-0.023	-0.009	49.103	-0.001	-0.001	0.000	0.000	0.000
255	A	280	SER	0	0.027	0.027	52.560	0.001	0.001	0.000	0.000	0.000
256	A	281	PRO	0	0.104	0.041	53.423	0.000	0.000	0.000	0.000	0.000
257	A	282	GLU	-1	-0.922	-0.967	53.380	0.009	0.009	0.000	0.000	0.000
258	A	283	GLU	-1	-0.905	-0.957	51.963	0.006	0.006	0.000	0.000	0.000
259	A	284	PHE	0	0.026	0.000	46.153	0.000	0.000	0.000	0.000	0.000
260	A	285	LYS	1	0.891	0.953	48.577	-0.014	-0.014	0.000	0.000	0.000
261	A	286	GLN	0	-0.052	-0.004	48.977	0.000	0.000	0.000	0.000	0.000
262	A	287	VAL	0	-0.038	-0.014	44.837	0.000	0.000	0.000	0.000	0.000
263	A	288	THR	0	-0.002	-0.003	44.155	0.001	0.001	0.000	0.000	0.000
264	A	289	GLY	0	0.026	0.023	44.313	0.001	0.001	0.000	0.000	0.000
265	A	290	THR	0	-0.053	-0.041	44.865	0.001	0.001	0.000	0.000	0.000
266	A	291	ASP	-1	-0.909	-0.963	47.328	0.014	0.014	0.000	0.000	0.000
267	A	292	ALA	0	-0.020	0.015	49.951	0.001	0.001	0.000	0.000	0.000
268	A	293	TYR	0	-0.006	-0.044	49.498	0.000	0.000	0.000	0.000	0.000
269	A	294	PRO	0	-0.030	-0.016	45.212	0.001	0.001	0.000	0.000	0.000
270	A	295	ASP	-1	-0.916	-0.956	46.387	0.025	0.025	0.000	0.000	0.000
271	A	296	PHE	0	-0.010	-0.012	42.064	0.000	0.000	0.000	0.000	0.000
272	A	297	LEU	0	0.023	0.002	44.322	0.000	0.000	0.000	0.000	0.000
273	A	298	LYS	1	0.958	0.981	46.933	-0.020	-0.020	0.000	0.000	0.000
274	A	299	LYS	1	0.788	0.907	43.873	-0.022	-0.022	0.000	0.000	0.000
275	A	300	ASP	-1	-0.863	-0.927	46.506	0.017	0.017	0.000	0.000	0.000
276	A	301	VAL	0	-0.076	-0.030	50.054	-0.001	-0.001	0.000	0.000	0.000
277	A	302	GLU	-1	-0.917	-0.962	53.004	0.010	0.010	0.000	0.000	0.000
278	A	303	ASN	0	-0.051	-0.036	56.582	0.001	0.001	0.000	0.000	0.000
279	A	304	ASP	-1	-0.862	-0.934	56.749	0.012	0.012	0.000	0.000	0.000
280	A	305	THR	0	-0.069	-0.013	55.203	-0.001	-0.001	0.000	0.000	0.000
281	A	306	LEU	0	0.013	0.018	47.519	0.000	0.000	0.000	0.000	0.000
282	A	307	LYS	1	0.911	0.964	51.281	-0.010	-0.010	0.000	0.000	0.000
283	A	308	VAL	0	0.075	0.034	45.086	0.001	0.001	0.000	0.000	0.000
284	A	309	TYR	0	0.005	0.007	45.790	-0.002	-0.002	0.000	0.000	0.000
285	A	310	CYS	0	0.007	0.004	43.899	0.001	0.001	0.000	0.000	0.000
286	A	311	ASN	0	-0.015	-0.018	44.920	-0.002	-0.002	0.000	0.000	0.000
287	A	312	GLY	0	0.008	-0.009	45.452	0.001	0.001	0.000	0.000	0.000
288	A	313	ASP	-1	-0.930	-0.959	45.697	-0.002	-0.002	0.000	0.000	0.000
289	A	314	ILE	0	0.006	-0.004	41.217	0.001	0.001	0.000	0.000	0.000
290	A	315	VAL	0	-0.002	0.005	45.353	-0.002	-0.002	0.000	0.000	0.000
291	A	316	TYR	0	0.030	0.003	40.044	0.002	0.002	0.000	0.000	0.000
292	A	317	LYS	1	0.942	0.982	44.727	0.006	0.006	0.000	0.000	0.000
293	A	318	ILE	0	0.064	0.023	37.901	0.001	0.001	0.000	0.000	0.000
294	A	319	LYS	1	0.898	0.945	38.227	0.025	0.025	0.000	0.000	0.000
295	A	320	GLY	0	-0.061	-0.027	42.331	-0.001	-0.001	0.000	0.000	0.000
296	A	321	VAL	0	-0.033	-0.009	44.310	0.001	0.001	0.000	0.000	0.000
297	A	322	THR	0	-0.013	0.003	45.178	0.001	0.001	0.000	0.000	0.000
298	A	323	ALA	0	-0.003	0.001	43.639	-0.001	-0.001	0.000	0.000	0.000
299	A	324	LYS	1	0.964	0.974	45.646	0.007	0.007	0.000	0.000	0.000
300	A	325	VAL	0	-0.030	-0.008	41.512	-0.001	-0.001	0.000	0.000	0.000
301	A	326	SER	0	0.012	-0.005	44.664	0.002	0.002	0.000	0.000	0.000
302	A	327	VAL	0	0.016	0.005	41.739	-0.001	-0.001	0.000	0.000	0.000
303	A	328	ILE	0	0.014	0.012	45.196	0.001	0.001	0.000	0.000	0.000
304	A	329	TRP	0	-0.006	0.002	40.522	-0.001	-0.001	0.000	0.000	0.000
305	A	330	ASN	0	0.031	0.029	46.947	0.002	0.002	0.000	0.000	0.000
306	A	331	TYR	0	0.086	0.018	48.535	0.000	0.000	0.000	0.000	0.000
307	A	332	THR	0	-0.045	-0.038	49.193	0.000	0.000	0.000	0.000	0.000
308	A	333	PHE	0	0.003	0.022	48.004	0.000	0.000	0.000	0.000	0.000
309	A	334	PRO	0	0.009	0.003	52.998	0.000	0.000	0.000	0.000	0.000
310	A	335	LYS	1	0.984	0.974	53.921	0.001	0.001	0.000	0.000	0.000
311	A	336	GLY	0	0.002	0.005	55.223	0.000	0.000	0.000	0.000	0.000
312	A	337	GLY	0	0.006	-0.013	53.973	0.000	0.000	0.000	0.000	0.000
313	A	338	GLY	0	0.014	-0.001	49.886	0.000	0.000	0.000	0.000	0.000
314	A	339	ASP	-1	-0.783	-0.871	44.538	-0.004	-0.004	0.000	0.000	0.000
315	A	340	THR	0	-0.021	-0.006	47.675	-0.001	-0.001	0.000	0.000	0.000
316	A	341	HIS	0	-0.016	-0.025	43.600	-0.001	-0.001	0.000	0.000	0.000
317	A	342	PHE	0	-0.007	0.008	47.503	-0.001	-0.001	0.000	0.000	0.000
318	A	343	SER	0	-0.018	-0.019	45.886	0.000	0.000	0.000	0.000	0.000
319	A	344	VAL	0	0.042	0.026	47.879	0.000	0.000	0.000	0.000	0.000
320	A	345	MET	0	-0.042	-0.004	43.008	0.000	0.000	0.000	0.000	0.000
321	A	346	LYS	1	0.944	0.984	47.662	0.012	0.012	0.000	0.000	0.000
322	A	347	GLY	0	0.065	0.029	49.713	0.000	0.000	0.000	0.000	0.000
323	A	348	SER	0	-0.086	-0.055	50.636	0.001	0.001	0.000	0.000	0.000
324	A	349	LYS	1	0.876	0.949	52.822	0.022	0.022	0.000	0.000	0.000
325	A	350	ALA	0	0.011	0.002	52.303	0.001	0.001	0.000	0.000	0.000
326	A	351	ASP	-1	-0.866	-0.918	51.484	-0.016	-0.016	0.000	0.000	0.000
327	A	352	LEU	0	-0.057	-0.024	46.102	0.000	0.000	0.000	0.000	0.000
328	A	353	VAL	0	0.014	0.000	48.829	0.001	0.001	0.000	0.000	0.000
329	A	354	ILE	0	0.018	0.026	45.052	-0.001	-0.001	0.000	0.000	0.000
330	A	355	ARG	1	0.853	0.925	48.466	0.015	0.015	0.000	0.000	0.000
331	A	356	GLN	0	0.024	0.007	45.392	-0.002	-0.002	0.000	0.000	0.000
332	A	357	GLY	0	0.046	0.008	49.725	0.001	0.001	0.000	0.000	0.000
333	A	358	LYS	1	0.881	0.948	52.744	0.006	0.006	0.000	0.000	0.000
334	A	359	GLU	-1	-0.926	-0.971	55.437	-0.010	-0.010	0.000	0.000	0.000
335	A	360	GLN	0	0.061	0.050	51.512	0.000	0.000	0.000	0.000	0.000
336	A	361	ASN	0	-0.058	-0.034	51.577	-0.001	-0.001	0.000	0.000	0.000
337	A	362	TYR	0	-0.083	-0.043	49.045	0.000	0.000	0.000	0.000	0.000
338	A	363	GLN	0	0.009	0.019	46.580	-0.001	-0.001	0.000	0.000	0.000
339	A	364	PRO	0	-0.016	0.002	43.684	0.000	0.000	0.000	0.000	0.000
340	A	365	GLU	-1	-0.858	-0.941	46.903	-0.021	-0.021	0.000	0.000	0.000
341	A	366	LEU	0	0.011	0.010	45.280	0.001	0.001	0.000	0.000	0.000
342	A	367	PHE	0	-0.036	-0.028	48.734	0.000	0.000	0.000	0.000	0.000
343	A	368	VAL	0	0.019	0.015	50.385	0.000	0.000	0.000	0.000	0.000
344	A	369	GLU	-1	-0.871	-0.950	52.639	-0.014	-0.014	0.000	0.000	0.000
345	A	370	ALA	0	-0.009	0.001	55.265	0.000	0.000	0.000	0.000	0.000
346	A	371	VAL	0	0.028	0.023	55.693	0.001	0.001	0.000	0.000	0.000
347	A	372	LYS	1	0.957	0.965	58.325	0.010	0.010	0.000	0.000	0.000
348	A	373	GLY	0	-0.033	-0.029	61.971	0.000	0.000	0.000	0.000	0.000
349	A	374	VAL	0	-0.019	0.006	58.669	0.000	0.000	0.000	0.000	0.000
350	A	375	ASP	-1	-0.892	-0.958	62.071	-0.016	-0.016	0.000	0.000	0.000
351	A	376	LEU	0	0.029	-0.004	60.870	-0.001	-0.001	0.000	0.000	0.000
352	A	377	ALA	0	-0.007	0.007	61.852	-0.001	-0.001	0.000	0.000	0.000
353	A	378	ALA	0	-0.029	-0.022	61.331	-0.001	-0.001	0.000	0.000	0.000
354	A	379	TYR	0	-0.011	-0.025	53.138	-0.001	-0.001	0.000	0.000	0.000
355	A	380	GLU	-1	-0.855	-0.928	57.101	-0.019	-0.019	0.000	0.000	0.000
356	A	381	LYS	1	0.900	0.941	57.761	0.020	0.020	0.000	0.000	0.000
357	A	382	ASP	-1	-0.886	-0.931	54.429	-0.024	-0.024	0.000	0.000	0.000
358	A	383	LEU	0	-0.022	-0.002	52.662	-0.002	-0.002	0.000	0.000	0.000
359	A	384	THR	0	-0.031	-0.031	52.711	-0.001	-0.001	0.000	0.000	0.000
360	A	385	ALA	0	0.017	0.015	53.247	-0.001	-0.001	0.000	0.000	0.000
361	A	386	SER	0	-0.031	-0.029	49.135	-0.002	-0.002	0.000	0.000	0.000
362	A	387	MET	0	-0.009	-0.007	48.307	-0.002	-0.002	0.000	0.000	0.000
363	A	388	GLU	-1	-0.956	-0.948	48.711	-0.032	-0.032	0.000	0.000	0.000
364	A	389	LYS	1	0.887	0.943	41.761	0.041	0.041	0.000	0.000	0.000
365	A	390	VAL	0	0.018	0.002	44.187	-0.002	-0.002	0.000	0.000	0.000
366	A	391	SER	0	-0.020	-0.023	44.121	-0.001	-0.001	0.000	0.000	0.000
367	A	392	ALA	0	-0.068	-0.029	43.324	-0.001	-0.001	0.000	0.000	0.000
368	A	393	GLU	-1	-0.964	-0.968	38.693	-0.055	-0.055	0.000	0.000	0.000
369	A	394	TYR	0	-0.022	-0.017	38.304	-0.002	-0.002	0.000	0.000	0.000
370	A	395	PRO	0	0.035	0.017	41.523	0.003	0.003	0.000	0.000	0.000
371	A	396	GLY	0	-0.045	-0.030	44.655	0.001	0.001	0.000	0.000	0.000
372	A	397	VAL	0	-0.039	-0.009	44.471	0.002	0.002	0.000	0.000	0.000
373	A	398	ALA	0	0.026	0.031	47.630	-0.001	-0.001	0.000	0.000	0.000
374	A	399	LEU	0	-0.011	-0.011	51.139	0.001	0.001	0.000	0.000	0.000
375	A	400	ASN	0	-0.009	0.003	53.503	0.001	0.001	0.000	0.000	0.000
376	A	401	LYS	1	0.885	0.958	56.578	0.017	0.017	0.000	0.000	0.000
377	A	402	VAL	0	-0.015	-0.015	57.338	0.000	0.000	0.000	0.000	0.000
378	A	403	GLY	0	0.026	0.006	60.101	0.001	0.001	0.000	0.000	0.000
379	A	404	ASP	-1	-1.007	-1.002	61.245	-0.014	-0.014	0.000	0.000	0.000
380	A	405	GLY	0	0.025	0.009	60.082	0.000	0.000	0.000	0.000	0.000
381	A	406	VAL	0	0.004	0.017	56.654	0.000	0.000	0.000	0.000	0.000
382	A	407	TRP	0	-0.018	-0.006	54.712	0.000	0.000	0.000	0.000	0.000
383	A	408	GLN	0	0.010	0.016	51.821	0.001	0.001	0.000	0.000	0.000
384	A	409	VAL	0	-0.011	-0.021	47.257	-0.001	-0.001	0.000	0.000	0.000
385	A	410	GLU	-1	-0.950	-0.968	49.583	-0.022	-0.022	0.000	0.000	0.000
386	A	411	ILE	0	0.035	0.004	44.486	-0.002	-0.002	0.000	0.000	0.000
387	A	412	PRO	0	-0.027	-0.008	45.368	0.001	0.001	0.000	0.000	0.000
388	A	413	ALA	0	0.062	0.013	45.227	-0.001	-0.001	0.000	0.000	0.000
389	A	414	LYS	1	0.921	0.971	39.903	0.042	0.042	0.000	0.000	0.000
390	A	415	TYR	0	-0.003	-0.027	39.843	-0.003	-0.003	0.000	0.000	0.000
391	A	416	ARG	1	0.830	0.938	40.267	0.022	0.022	0.000	0.000	0.000
392	A	417	VAL	0	-0.001	-0.010	35.925	0.001	0.001	0.000	0.000	0.000
393	A	418	GLY	0	0.002	0.009	37.712	0.001	0.001	0.000	0.000	0.000
394	A	419	HIS	0	0.044	0.009	33.911	-0.004	-0.004	0.000	0.000	0.000
395	A	420	GLU	-1	-0.862	-0.949	33.107	-0.017	-0.017	0.000	0.000	0.000
396	A	421	ALA	0	0.015	0.013	31.727	-0.003	-0.003	0.000	0.000	0.000
397	A	422	HIS	0	0.011	0.014	31.613	-0.003	-0.003	0.000	0.000	0.000
398	A	423	PHE	0	0.044	0.001	26.826	-0.003	-0.003	0.000	0.000	0.000
399	A	424	GLY	0	-0.002	-0.006	27.456	-0.002	-0.002	0.000	0.000	0.000
400	A	425	GLN	0	0.067	0.030	26.581	-0.008	-0.008	0.000	0.000	0.000
401	A	426	VAL	0	-0.013	0.012	25.415	-0.008	-0.008	0.000	0.000	0.000
402	A	427	THR	0	-0.036	-0.022	22.330	-0.003	-0.003	0.000	0.000	0.000
403	A	428	GLU	-1	-0.951	-0.980	21.910	-0.086	-0.086	0.000	0.000	0.000
404	A	429	HIS	0	0.028	0.030	21.944	-0.020	-0.020	0.000	0.000	0.000
405	A	430	PHE	0	-0.011	-0.020	17.098	-0.014	-0.014	0.000	0.000	0.000
406	A	431	LEU	0	-0.010	-0.022	17.284	-0.015	-0.015	0.000	0.000	0.000
407	A	432	ASP	-1	-0.864	-0.931	17.076	-0.206	-0.206	0.000	0.000	0.000
408	A	433	TYR	0	-0.001	-0.011	17.426	-0.033	-0.033	0.000	0.000	0.000
409	A	434	LEU	0	-0.059	-0.029	13.317	-0.011	-0.011	0.000	0.000	0.000
410	A	435	LYS	1	0.812	0.912	12.925	0.190	0.190	0.000	0.000	0.000
411	A	436	GLU	-1	-0.950	-0.969	12.981	-0.292	-0.292	0.000	0.000	0.000
412	A	437	GLY	0	-0.029	0.006	12.955	-0.019	-0.019	0.000	0.000	0.000
413	A	438	LYS	1	0.878	0.936	13.675	0.166	0.166	0.000	0.000	0.000
414	A	439	LEU	0	0.032	0.021	17.174	-0.004	-0.004	0.000	0.000	0.000
415	A	440	PRO	0	0.040	0.010	20.570	-0.001	-0.001	0.000	0.000	0.000
416	A	441	ASP	-1	-0.949	-0.981	23.751	-0.074	-0.074	0.000	0.000	0.000
417	A	442	TRP	0	0.013	0.000	25.486	0.009	0.009	0.000	0.000	0.000
418	A	443	GLU	-1	-0.761	-0.853	24.273	-0.044	-0.044	0.000	0.000	0.000
419	A	444	VAL	0	0.021	0.008	21.746	0.007	0.007	0.000	0.000	0.000
420	A	445	PRO	0	-0.033	-0.011	25.062	0.008	0.008	0.000	0.000	0.000
421	A	446	ASN	0	0.092	0.048	28.237	0.007	0.007	0.000	0.000	0.000
422	A	447	MET	0	-0.017	0.012	23.276	0.006	0.006	0.000	0.000	0.000
423	A	448	LEU	0	-0.016	-0.006	26.505	0.006	0.006	0.000	0.000	0.000
424	A	449	ALA	0	0.019	0.003	29.786	0.004	0.004	0.000	0.000	0.000
425	A	450	LYS	1	0.856	0.944	29.524	0.017	0.017	0.000	0.000	0.000
426	A	451	TYR	0	-0.011	-0.039	28.533	0.004	0.004	0.000	0.000	0.000
427	A	452	TYR	0	-0.003	0.027	33.135	0.004	0.004	0.000	0.000	0.000
428	A	453	THR	0	-0.005	-0.020	35.066	0.001	0.001	0.000	0.000	0.000
429	A	454	THR	0	0.009	-0.001	35.298	0.002	0.002	0.000	0.000	0.000
430	A	455	THR	0	-0.057	-0.045	34.466	0.002	0.002	0.000	0.000	0.000
431	A	456	SER	0	0.032	0.015	37.590	0.002	0.002	0.000	0.000	0.000
432	A	457	ALA	0	0.022	0.002	40.100	0.000	0.000	0.000	0.000	0.000
433	A	458	LEU	0	-0.047	-0.011	39.674	0.001	0.001	0.000	0.000	0.000
434	A	459	ASP	-1	-0.854	-0.904	40.709	0.015	0.015	0.000	0.000	0.000
435	A	460	MET	0	-0.049	-0.002	43.497	0.000	0.000	0.000	0.000	0.000
436	A	461	ALA	0	-0.017	-0.018	45.608	0.000	0.000	0.000	0.000	0.000
437	A	462	LYS	1	0.880	0.932	42.849	-0.016	-0.016	0.000	0.000	0.000
438	A	463	ALA	0	-0.011	0.013	47.575	0.001	0.001	0.000	0.000	0.000
439	A	464	LYS	1	0.813	0.896	49.525	-0.003	-0.003	0.000	0.000	0.000
440	A	465	THR	0	-0.101	-0.052	50.292	0.000	0.000	0.000	0.000	0.000
441	A	466	NME	0	0.006	0.021	53.091	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ACE )