FMO DATABASE

FMODB ID: 43NKN

Calculation Name: 4XZC-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZC

Chain ID: A

ChEMBL ID:

UniProt ID: B8PWH3

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	470
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8931364.722235
FMO2-HF: Nuclear repulsion	8744518.214992
FMO2-HF: Total energy	-186846.507243
FMO2-MP2: Total energy	-187385.378

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-4.56	0.946	0.656	-2.5	-3.661	0.002

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASN	0	0.010	-0.027	3.603	-2.811	0.285	-0.007	-1.571	-1.518	0.005
4	A	4	GLN	0	-0.030	-0.015	3.483	0.515	1.045	0.022	-0.095	-0.456	0.000
5	A	5	ILE	0	-0.022	0.015	6.987	0.360	0.360	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.915	0.962	6.533	1.462	1.462	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.012	11.424	0.105	0.105	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.036	-0.033	15.125	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.019	-0.006	17.746	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.976	0.985	19.807	0.295	0.295	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.934	0.981	21.790	0.253	0.253	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.749	-0.875	17.182	-0.488	-0.488	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.025	-0.026	15.179	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.850	-0.932	17.749	-0.390	-0.390	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.993	-1.001	18.692	-0.350	-0.350	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.009	0.016	10.486	0.049	0.049	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.010	-0.008	15.500	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.926	0.981	17.468	0.285	0.285	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.025	0.017	15.671	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.001	-0.009	12.539	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.013	-0.021	15.593	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.946	-0.992	18.987	-0.254	-0.254	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.884	0.959	12.571	0.544	0.544	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.065	-0.037	15.319	0.036	0.036	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.001	0.017	17.890	0.027	0.027	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.015	0.014	19.546	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.917	0.957	22.749	0.247	0.247	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.048	0.018	26.312	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.001	0.016	28.934	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.064	0.018	30.262	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.011	-0.007	26.657	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.077	-0.049	29.154	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.088	-0.078	23.619	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.011	0.007	23.862	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.009	0.002	22.342	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.043	0.011	17.000	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.046	-0.002	22.593	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.950	-0.985	26.011	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.009	-0.002	28.583	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.066	-0.043	29.610	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.027	-0.004	28.209	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.792	-0.831	30.910	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.062	-0.047	30.051	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.028	-0.042	33.671	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.009	-0.010	33.397	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.002	-0.012	29.271	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.876	-0.941	35.073	-0.069	-0.069	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.029	0.003	38.575	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.946	0.954	32.167	0.049	0.049	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.036	0.012	35.022	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.023	-0.017	38.216	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.105	-0.037	40.542	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.031	0.034	38.051	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.020	-0.014	39.948	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.915	-0.969	36.671	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.833	-0.945	37.033	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.885	0.961	32.760	0.023	0.023	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.906	-0.963	32.296	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.954	0.979	33.358	0.043	0.043	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.900	-0.949	30.852	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.080	-0.050	28.762	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.007	0.012	29.165	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.054	0.028	30.692	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.044	-0.026	26.052	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.079	-0.050	26.413	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.070	0.051	27.272	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.015	0.000	25.993	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.057	-0.022	21.877	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.907	-0.965	24.069	-0.158	-0.158	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.004	0.025	26.348	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.076	-0.075	23.891	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.909	0.975	20.270	0.152	0.152	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.059	0.022	19.859	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.021	0.020	22.472	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.050	0.029	19.709	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.013	-0.013	21.572	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.079	0.058	16.759	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.077	-0.040	17.921	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.749	-0.854	19.243	-0.396	-0.396	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.018	-0.006	16.421	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.059	0.030	14.369	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.057	-0.039	14.911	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.038	-0.031	17.639	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.030	0.006	12.288	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.002	0.031	12.153	-0.162	-0.162	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.027	0.008	10.014	0.037	0.037	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.054	0.032	12.822	0.054	0.054	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.024	0.004	16.428	0.081	0.081	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.015	-0.001	11.798	0.043	0.043	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.927	-0.977	15.020	-0.543	-0.543	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.056	-0.039	16.396	0.085	0.085	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.025	0.003	19.111	0.053	0.053	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.003	-0.004	14.276	0.047	0.047	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.959	0.988	18.711	0.457	0.457	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.093	-0.046	20.910	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.028	0.008	21.599	0.043	0.043	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.901	-0.944	21.503	-0.268	-0.268	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.905	0.959	24.808	0.284	0.284	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.033	-0.011	27.313	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.008	0.991	27.047	0.174	0.174	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.877	-0.944	29.962	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.060	-0.022	31.219	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.010	0.006	27.206	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.926	0.976	31.173	0.127	0.127	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.007	-0.005	33.297	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.057	0.028	27.224	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.787	-0.881	27.681	-0.188	-0.188	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.037	-0.015	30.087	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.909	0.935	32.658	0.103	0.103	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.013	-0.001	25.939	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.001	-0.022	31.023	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.926	-0.959	32.130	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.013	0.014	32.517	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.043	-0.019	28.850	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.947	0.987	32.227	0.082	0.082	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.002	0.004	35.833	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.001	-0.002	36.910	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.036	-0.005	35.840	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.883	-0.947	38.150	-0.083	-0.083	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.031	0.008	39.419	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.742	-0.865	39.755	-0.104	-0.104	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.013	-0.005	35.776	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.000	0.016	35.051	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.010	-0.015	35.633	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.039	-0.020	34.852	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.015	27.058	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.035	0.006	31.279	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.902	0.958	33.133	0.129	0.129	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.010	0.000	29.824	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.012	0.018	28.187	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.065	-0.053	28.787	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.844	0.925	30.540	0.196	0.196	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.028	0.007	20.545	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.745	0.849	26.344	0.262	0.262	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.018	-0.003	27.520	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.844	-0.913	27.455	-0.237	-0.237	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.045	-0.033	22.746	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.903	0.948	23.553	0.239	0.239	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.040	0.023	20.786	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.767	-0.873	24.502	-0.247	-0.247	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.009	0.014	22.555	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.028	-0.006	25.393	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.004	-0.003	28.584	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.005	0.000	26.584	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.041	-0.008	23.696	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.931	0.977	26.846	0.205	0.205	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.019	-0.026	30.384	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.066	-0.029	32.637	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.031	-0.029	35.502	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.018	0.009	36.985	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.010	-0.033	41.222	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.039	-0.031	41.380	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.007	0.006	42.451	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.000	-0.004	44.626	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.858	-0.924	46.157	-0.087	-0.087	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.035	-0.033	37.524	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.947	0.986	43.326	0.092	0.092	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.006	-0.004	41.463	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.028	-0.009	41.356	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.075	0.030	44.513	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.930	-0.971	43.485	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.057	0.014	39.652	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.031	-0.016	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.001	0.001	46.183	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.786	-0.910	43.273	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.002	0.008	41.539	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.933	0.983	43.617	0.072	0.072	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.882	-0.938	45.917	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.031	-0.007	37.972	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.034	-0.049	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.003	-0.003	45.244	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.766	-0.842	43.570	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.017	0.016	41.117	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.028	-0.015	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.866	0.920	45.473	0.070	0.070	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.837	0.908	41.290	0.087	0.087	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.945	0.979	44.027	0.094	0.094	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.006	-0.012	45.936	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.033	-0.004	47.231	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.042	0.000	42.269	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.155	-0.073	46.424	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.038	-0.018	48.975	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	NME	0	0.027	0.023	50.972	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	197	ACE	0	0.036	0.009	58.897	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	HIS	0	-0.028	-0.015	52.921	0.002	0.002	0.000	0.000	0.000	0.000
186	A	199	VAL	0	0.049	0.029	54.979	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	200	ASN	0	0.015	-0.002	57.712	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	201	TRP	0	0.014	0.012	57.213	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	GLY	0	0.074	0.029	58.109	0.000	0.000	0.000	0.000	0.000	0.000
190	A	203	ARG	1	0.814	0.864	58.114	0.051	0.051	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.928	-0.965	61.094	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	205	LEU	0	-0.038	-0.016	59.579	0.000	0.000	0.000	0.000	0.000	0.000
193	A	206	ALA	0	-0.023	-0.030	60.100	0.000	0.000	0.000	0.000	0.000	0.000
194	A	207	ALA	0	-0.047	-0.015	62.084	0.000	0.000	0.000	0.000	0.000	0.000
195	A	208	GLY	0	0.061	0.033	65.217	0.002	0.002	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.914	0.971	66.696	0.041	0.041	0.000	0.000	0.000	0.000
197	A	210	PHE	0	0.092	0.025	65.525	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	211	GLN	0	0.039	0.027	66.131	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	212	VAL	0	0.000	0.007	63.537	0.000	0.000	0.000	0.000	0.000	0.000
200	A	213	VAL	0	-0.083	-0.053	62.086	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	214	PHE	0	-0.021	-0.010	64.188	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	215	ASN	0	-0.037	-0.014	66.141	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	PRO	0	-0.004	0.015	61.007	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	PRO	0	0.017	0.016	61.032	0.001	0.001	0.000	0.000	0.000	0.000
205	A	218	TRP	0	-0.031	-0.028	57.985	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	GLY	0	-0.022	-0.018	59.918	0.000	0.000	0.000	0.000	0.000	0.000
207	A	220	ASP	-1	-0.818	-0.928	59.366	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	221	ILE	0	0.031	0.019	58.615	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	222	ASN	0	-0.014	-0.011	56.094	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.924	0.994	54.682	0.048	0.048	0.000	0.000	0.000	0.000
211	A	224	THR	0	-0.021	0.002	49.898	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	225	GLY	0	0.037	0.005	49.869	0.003	0.003	0.000	0.000	0.000	0.000
213	A	226	ARG	1	0.881	0.943	43.621	0.085	0.085	0.000	0.000	0.000	0.000
214	A	227	SER	0	-0.053	-0.055	41.990	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	228	GLY	0	-0.007	0.010	43.889	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	229	ILE	0	-0.014	-0.006	44.190	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	PRO	0	0.046	0.013	47.909	0.003	0.003	0.000	0.000	0.000	0.000
218	A	231	LEU	0	-0.008	-0.021	51.509	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	232	ALA	0	0.056	0.031	53.520	0.000	0.000	0.000	0.000	0.000	0.000
220	A	233	VAL	0	0.018	0.011	49.291	0.000	0.000	0.000	0.000	0.000	0.000
221	A	234	THR	0	-0.009	-0.011	48.378	0.000	0.000	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.048	-0.021	50.741	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	MET	0	0.057	0.023	53.739	0.001	0.001	0.000	0.000	0.000	0.000
224	A	237	VAL	0	-0.044	-0.022	47.235	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.965	0.981	48.654	0.069	0.069	0.000	0.000	0.000	0.000
226	A	239	VAL	0	0.019	0.027	51.944	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	ALA	0	-0.048	-0.019	50.989	0.001	0.001	0.000	0.000	0.000	0.000
228	A	241	GLU	-1	-0.995	-1.015	47.266	-0.080	-0.080	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.028	0.003	50.884	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	ASP	-1	-0.769	-0.836	54.132	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	244	GLY	0	0.020	0.017	53.482	0.001	0.001	0.000	0.000	0.000	0.000
232	A	245	HIS	0	0.017	-0.019	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	246	LYS	1	0.919	0.940	53.051	0.058	0.058	0.000	0.000	0.000	0.000
234	A	247	ARG	1	0.952	0.997	56.110	0.054	0.054	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.014	-0.003	51.593	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	GLU	-1	-0.950	-0.983	55.514	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	250	ASP	-1	-0.858	-0.929	58.203	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	251	ILE	0	0.026	0.023	57.270	0.001	0.001	0.000	0.000	0.000	0.000
239	A	252	ARG	1	0.934	0.971	54.734	0.069	0.069	0.000	0.000	0.000	0.000
240	A	253	LYS	1	0.951	0.968	60.096	0.054	0.054	0.000	0.000	0.000	0.000
241	A	254	THR	0	0.034	0.029	62.980	0.002	0.002	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.036	-0.025	58.749	0.001	0.001	0.000	0.000	0.000	0.000
243	A	256	LEU	0	-0.052	-0.020	63.314	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	ASP	-1	-0.890	-0.939	65.473	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	258	LEU	0	-0.038	-0.014	64.121	0.001	0.001	0.000	0.000	0.000	0.000
246	A	259	LYS	1	0.925	0.957	64.656	0.052	0.052	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.919	0.962	67.523	0.041	0.041	0.000	0.000	0.000	0.000
248	A	261	TRP	0	0.004	0.014	70.441	0.001	0.001	0.000	0.000	0.000	0.000
249	A	262	ILE	0	-0.028	-0.034	67.462	0.001	0.001	0.000	0.000	0.000	0.000
250	A	263	GLU	-1	-0.947	-0.981	71.140	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	264	ASP	-1	-0.904	-0.950	72.641	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	265	ASN	0	-0.054	-0.026	74.830	0.002	0.002	0.000	0.000	0.000	0.000
253	A	266	LYS	1	0.788	0.910	70.518	0.041	0.041	0.000	0.000	0.000	0.000
254	A	267	ASP	-1	-0.929	-0.973	74.592	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	268	GLU	-1	-0.939	-0.958	76.282	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	269	LEU	0	-0.094	-0.048	69.646	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	270	GLU	-1	-0.956	-0.978	70.636	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.877	-0.948	70.743	-0.041	-0.041	0.000	0.000	0.000	0.000
259	A	272	GLY	0	0.024	0.032	67.736	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.908	0.946	65.406	0.042	0.042	0.000	0.000	0.000	0.000
261	A	274	GLY	0	0.085	0.033	66.170	0.001	0.001	0.000	0.000	0.000	0.000
262	A	275	ASP	-1	-0.863	-0.931	64.944	-0.049	-0.049	0.000	0.000	0.000	0.000
263	A	276	GLU	-1	-0.974	-0.997	59.349	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	277	LEU	0	-0.027	-0.007	61.089	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	278	VAL	0	0.080	0.032	61.114	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	279	LYS	1	0.946	1.004	57.619	0.056	0.056	0.000	0.000	0.000	0.000
267	A	280	THR	0	0.021	0.013	56.673	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	281	LEU	0	0.019	-0.006	56.261	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	282	THR	0	-0.039	-0.042	56.328	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.868	0.950	48.779	0.081	0.081	0.000	0.000	0.000	0.000
271	A	284	GLN	0	0.036	0.005	52.216	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	285	LEU	0	-0.003	0.007	52.668	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	286	ALA	0	-0.045	-0.024	50.762	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	287	ASP	-1	-0.885	-0.958	48.160	-0.090	-0.090	0.000	0.000	0.000	0.000
275	A	288	ALA	0	0.016	0.006	47.776	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	289	ILE	0	-0.021	-0.011	48.855	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	GLU	-1	-0.868	-0.918	42.461	-0.118	-0.118	0.000	0.000	0.000	0.000
278	A	291	LEU	0	-0.027	-0.016	43.305	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	292	ALA	0	0.020	0.008	44.671	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.900	0.963	44.843	0.091	0.091	0.000	0.000	0.000	0.000
281	A	294	LYS	1	0.833	0.912	39.083	0.121	0.121	0.000	0.000	0.000	0.000
282	A	295	SER	0	0.040	0.023	41.446	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	296	SER	0	-0.039	-0.030	43.614	0.000	0.000	0.000	0.000	0.000	0.000
284	A	297	ALA	0	-0.039	-0.008	40.758	0.001	0.001	0.000	0.000	0.000	0.000
285	A	298	LEU	0	0.009	0.016	37.101	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	299	ARG	1	0.949	0.974	40.190	0.078	0.078	0.000	0.000	0.000	0.000
287	A	300	ALA	0	-0.004	-0.007	42.839	0.001	0.001	0.000	0.000	0.000	0.000
288	A	301	GLN	0	-0.009	-0.008	37.765	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.043	0.036	37.024	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	303	ALA	0	-0.046	-0.037	32.913	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	304	GLN	0	-0.015	-0.012	32.731	0.002	0.002	0.000	0.000	0.000	0.000
292	A	305	ILE	0	-0.025	-0.019	26.122	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	306	ASP	-1	-0.806	-0.875	26.727	-0.277	-0.277	0.000	0.000	0.000	0.000
294	A	307	SER	0	-0.004	-0.041	23.024	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	308	ILE	0	0.042	0.022	18.863	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	309	PHE	0	0.006	0.013	21.280	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	310	SER	0	0.036	0.012	23.304	0.002	0.002	0.000	0.000	0.000	0.000
298	A	311	SER	0	-0.008	0.012	18.345	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	312	TYR	0	-0.017	-0.030	16.127	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	313	TYR	0	-0.033	-0.020	19.310	0.004	0.004	0.000	0.000	0.000	0.000
301	A	314	TRP	0	-0.016	-0.036	19.913	0.003	0.003	0.000	0.000	0.000	0.000
302	A	315	ALA	0	0.002	-0.002	15.299	0.003	0.003	0.000	0.000	0.000	0.000
303	A	316	TRP	0	-0.015	-0.016	16.858	0.008	0.008	0.000	0.000	0.000	0.000
304	A	317	LYS	1	0.866	0.943	18.932	0.222	0.222	0.000	0.000	0.000	0.000
305	A	318	ALA	0	-0.043	-0.010	16.610	0.030	0.030	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.050	-0.025	16.962	0.023	0.023	0.000	0.000	0.000	0.000
307	A	320	ILE	0	-0.051	-0.021	11.389	-0.033	-0.033	0.000	0.000	0.000	0.000
308	A	321	THR	0	0.023	0.007	11.117	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	322	PRO	0	0.092	0.015	10.831	-0.169	-0.169	0.000	0.000	0.000	0.000
310	A	323	VAL	0	0.008	0.012	7.050	-0.339	-0.339	0.000	0.000	0.000	0.000
311	A	324	THR	0	-0.006	0.007	6.284	-0.602	-0.602	0.000	0.000	0.000	0.000
312	A	325	PHE	0	0.009	0.012	8.175	0.016	0.016	0.000	0.000	0.000	0.000
313	A	326	PRO	0	0.047	0.017	4.034	0.269	0.399	0.000	-0.030	-0.100	0.000
314	A	327	THR	0	-0.022	-0.005	4.896	0.376	0.376	0.000	0.000	0.000	0.000
315	A	328	LEU	0	-0.028	-0.008	6.535	0.403	0.403	0.000	0.000	0.000	0.000
316	A	329	SER	0	0.011	0.008	8.228	0.120	0.120	0.000	0.000	0.000	0.000
317	A	330	GLN	0	0.027	0.004	6.339	-0.183	-0.183	0.000	0.000	0.000	0.000
318	A	331	PHE	0	-0.038	-0.017	8.482	0.267	0.267	0.000	0.000	0.000	0.000
319	A	332	LEU	0	-0.031	-0.040	11.121	0.111	0.111	0.000	0.000	0.000	0.000
320	A	333	PHE	0	0.039	0.036	10.779	0.043	0.043	0.000	0.000	0.000	0.000
321	A	334	GLU	-1	-0.832	-0.922	10.829	-0.174	-0.174	0.000	0.000	0.000	0.000
322	A	335	MET	0	-0.134	-0.074	13.794	0.072	0.072	0.000	0.000	0.000	0.000
323	A	336	GLY	0	0.058	0.042	16.376	0.038	0.038	0.000	0.000	0.000	0.000
324	A	337	GLN	0	-0.036	-0.010	13.844	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	338	GLY	0	0.004	-0.004	18.332	0.038	0.038	0.000	0.000	0.000	0.000
326	A	339	PRO	0	0.046	0.034	21.335	-0.019	-0.019	0.000	0.000	0.000	0.000
327	A	340	ARG	1	0.810	0.909	15.599	0.146	0.146	0.000	0.000	0.000	0.000
328	A	341	GLY	0	0.107	0.058	19.771	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	342	GLY	0	0.052	0.009	21.921	0.022	0.022	0.000	0.000	0.000	0.000
330	A	343	LYS	1	1.016	0.988	23.291	0.032	0.032	0.000	0.000	0.000	0.000
331	A	344	LYS	1	0.957	0.995	19.081	0.049	0.049	0.000	0.000	0.000	0.000
332	A	345	MET	0	0.032	0.034	18.044	0.003	0.003	0.000	0.000	0.000	0.000
333	A	346	ILE	0	0.040	0.020	18.759	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	347	LYS	1	0.950	0.979	20.497	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	348	ALA	0	0.028	0.012	15.730	0.023	0.023	0.000	0.000	0.000	0.000
336	A	349	LEU	0	-0.037	-0.014	15.234	0.016	0.016	0.000	0.000	0.000	0.000
337	A	350	THR	0	-0.070	-0.042	17.011	0.003	0.003	0.000	0.000	0.000	0.000
338	A	351	ASN	0	-0.041	-0.028	17.538	0.013	0.013	0.000	0.000	0.000	0.000
339	A	352	THR	0	-0.039	0.006	11.686	0.081	0.081	0.000	0.000	0.000	0.000
340	A	353	PRO	0	0.038	0.018	11.155	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	354	LEU	0	-0.022	-0.001	7.852	-0.022	-0.022	0.000	0.000	0.000	0.000
342	A	355	LYS	1	0.987	0.966	12.051	0.062	0.062	0.000	0.000	0.000	0.000
343	A	356	TRP	0	0.010	0.001	9.616	0.113	0.113	0.000	0.000	0.000	0.000
344	A	357	GLY	0	0.050	0.032	14.448	0.002	0.002	0.000	0.000	0.000	0.000
345	A	358	LYS	1	1.013	0.988	15.727	0.008	0.008	0.000	0.000	0.000	0.000
346	A	359	LYS	1	0.921	0.977	17.637	0.210	0.210	0.000	0.000	0.000	0.000
347	A	360	ILE	0	0.047	0.014	16.281	0.001	0.001	0.000	0.000	0.000	0.000
348	A	361	ILE	0	-0.023	-0.006	19.263	0.014	0.014	0.000	0.000	0.000	0.000
349	A	362	SER	0	-0.082	-0.030	21.722	0.011	0.011	0.000	0.000	0.000	0.000
350	A	363	LEU	0	-0.031	-0.012	20.719	0.004	0.004	0.000	0.000	0.000	0.000
351	A	364	PHE	0	-0.040	-0.025	20.600	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	365	ALA	0	0.012	0.003	25.759	0.012	0.012	0.000	0.000	0.000	0.000
353	A	366	GLU	-1	-0.899	-0.943	29.425	-0.079	-0.079	0.000	0.000	0.000	0.000
354	A	367	ASP	-1	-1.001	-1.012	31.185	-0.099	-0.099	0.000	0.000	0.000	0.000
355	A	368	ASP	-1	-0.882	-0.941	33.466	-0.057	-0.057	0.000	0.000	0.000	0.000
356	A	369	PHE	0	-0.113	-0.055	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	370	ASN	0	0.019	0.012	36.825	0.001	0.001	0.000	0.000	0.000	0.000
358	A	371	GLY	0	-0.007	-0.014	40.097	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	372	ASN	0	0.070	0.031	39.050	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	373	LYS	1	1.004	1.004	33.635	0.089	0.089	0.000	0.000	0.000	0.000
361	A	374	LEU	0	0.005	0.016	34.672	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	375	TYR	0	-0.082	-0.044	35.857	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	376	MET	0	0.016	0.030	31.113	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	377	HIS	0	0.054	0.008	31.346	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	378	PRO	0	-0.008	0.004	29.948	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	379	GLY	0	0.034	0.018	27.275	-0.021	-0.021	0.000	0.000	0.000	0.000
367	A	380	VAL	0	0.001	0.006	26.888	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	381	LEU	0	-0.026	0.004	20.523	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	382	THR	0	0.077	0.028	24.937	0.013	0.013	0.000	0.000	0.000	0.000
370	A	383	ALA	0	0.060	0.015	23.195	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	384	GLY	0	0.036	0.015	23.204	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	385	ARG	1	0.840	0.907	24.706	0.164	0.164	0.000	0.000	0.000	0.000
373	A	386	MET	0	0.025	0.013	16.977	-0.028	-0.028	0.000	0.000	0.000	0.000
374	A	387	SER	0	-0.005	0.004	19.739	-0.038	-0.038	0.000	0.000	0.000	0.000
375	A	388	GLU	-1	-0.841	-0.893	21.391	-0.282	-0.282	0.000	0.000	0.000	0.000
376	A	389	MET	0	0.009	-0.008	16.137	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	390	GLY	0	0.023	0.024	16.671	-0.072	-0.072	0.000	0.000	0.000	0.000
378	A	391	ALA	0	0.032	0.015	17.326	-0.044	-0.044	0.000	0.000	0.000	0.000
379	A	392	CYS	0	-0.136	-0.041	18.297	0.004	0.004	0.000	0.000	0.000	0.000
380	A	393	PHE	0	-0.009	-0.040	13.093	-0.049	-0.049	0.000	0.000	0.000	0.000
381	A	394	GLY	0	0.013	0.013	12.721	-0.149	-0.149	0.000	0.000	0.000	0.000
382	A	395	VAL	0	0.007	0.009	14.173	0.064	0.064	0.000	0.000	0.000	0.000
383	A	396	VAL	0	0.028	0.005	11.057	0.022	0.022	0.000	0.000	0.000	0.000
384	A	397	PRO	0	0.011	0.031	7.764	-0.100	-0.100	0.000	0.000	0.000	0.000
385	A	398	VAL	0	0.014	-0.007	6.683	-0.296	-0.296	0.000	0.000	0.000	0.000
386	A	399	SER	0	-0.017	-0.010	2.427	-1.959	-0.857	0.637	-0.669	-1.070	-0.002
387	A	400	ASN	0	-0.027	-0.012	3.913	-2.288	-1.640	0.004	-0.135	-0.517	-0.001
388	A	401	PRO	0	0.032	0.025	6.528	0.490	0.490	0.000	0.000	0.000	0.000
389	A	402	GLU	-1	-0.884	-0.948	9.627	-0.554	-0.554	0.000	0.000	0.000	0.000
390	A	403	ASP	-1	-0.847	-0.922	8.623	-0.681	-0.681	0.000	0.000	0.000	0.000
391	A	404	ALA	0	-0.035	-0.027	11.602	0.108	0.108	0.000	0.000	0.000	0.000
392	A	405	VAL	0	-0.049	-0.010	13.875	0.071	0.071	0.000	0.000	0.000	0.000
393	A	406	LEU	0	-0.024	-0.011	13.030	0.067	0.067	0.000	0.000	0.000	0.000
394	A	407	GLY	0	-0.002	0.005	16.346	0.055	0.055	0.000	0.000	0.000	0.000
395	A	408	SER	0	-0.079	-0.061	15.566	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	GLY	0	-0.026	-0.001	17.753	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	410	HIS	0	-0.021	-0.002	16.748	0.038	0.038	0.000	0.000	0.000	0.000
398	A	411	SER	0	0.092	0.027	22.081	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	412	LYS	1	0.829	0.919	24.651	0.243	0.243	0.000	0.000	0.000	0.000
400	A	413	SER	0	0.027	0.007	21.510	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	414	LEU	0	0.063	0.038	24.493	0.003	0.003	0.000	0.000	0.000	0.000
402	A	415	LEU	0	-0.071	-0.039	27.947	0.009	0.009	0.000	0.000	0.000	0.000
403	A	416	ASN	0	-0.056	-0.037	24.834	0.011	0.011	0.000	0.000	0.000	0.000
404	A	417	TYR	0	-0.020	-0.010	27.840	0.000	0.000	0.000	0.000	0.000	0.000
405	A	418	LYS	1	0.845	0.922	30.278	0.180	0.180	0.000	0.000	0.000	0.000
406	A	419	ILE	0	-0.007	-0.015	33.222	0.006	0.006	0.000	0.000	0.000	0.000
407	A	420	ASP	-1	-0.915	-0.959	36.147	-0.143	-0.143	0.000	0.000	0.000	0.000
408	A	421	THR	0	0.003	-0.011	38.419	0.001	0.001	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.002	0.002	38.878	0.007	0.007	0.000	0.000	0.000	0.000
410	A	423	ALA	0	0.031	0.024	35.603	0.003	0.003	0.000	0.000	0.000	0.000
411	A	424	GLY	0	-0.015	-0.001	37.633	0.001	0.001	0.000	0.000	0.000	0.000
412	A	425	ASN	0	-0.026	-0.033	37.183	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	426	PRO	0	0.040	0.025	33.037	0.003	0.003	0.000	0.000	0.000	0.000
414	A	427	CYS	0	-0.019	0.001	31.977	0.001	0.001	0.000	0.000	0.000	0.000
415	A	428	ALA	0	0.017	0.000	33.873	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	LYS	1	0.897	0.973	36.093	0.112	0.112	0.000	0.000	0.000	0.000
417	A	430	GLU	-1	-0.807	-0.927	31.029	-0.135	-0.135	0.000	0.000	0.000	0.000
418	A	431	ILE	0	-0.060	-0.027	33.890	0.002	0.002	0.000	0.000	0.000	0.000
419	A	432	VAL	0	0.033	0.018	35.205	0.005	0.005	0.000	0.000	0.000	0.000
420	A	433	GLN	0	0.012	0.021	35.109	0.009	0.009	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.009	-0.005	30.600	0.004	0.004	0.000	0.000	0.000	0.000
422	A	435	PHE	0	0.008	-0.001	34.783	0.005	0.005	0.000	0.000	0.000	0.000
423	A	436	ARG	1	0.873	0.942	38.014	0.086	0.086	0.000	0.000	0.000	0.000
424	A	437	ILE	0	-0.020	-0.009	33.841	0.004	0.004	0.000	0.000	0.000	0.000
425	A	438	GLN	0	0.009	-0.004	34.852	0.001	0.001	0.000	0.000	0.000	0.000
426	A	439	LYS	1	0.921	0.952	37.632	0.075	0.075	0.000	0.000	0.000	0.000
427	A	440	ALA	0	-0.025	0.005	39.937	0.004	0.004	0.000	0.000	0.000	0.000
428	A	441	GLY	0	-0.029	-0.017	38.757	0.005	0.005	0.000	0.000	0.000	0.000
429	A	442	PHE	0	-0.065	-0.040	35.060	0.002	0.002	0.000	0.000	0.000	0.000
430	A	443	ASP	-1	-0.838	-0.910	40.887	-0.057	-0.057	0.000	0.000	0.000	0.000
431	A	444	LEU	0	0.000	-0.025	39.240	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	445	ASP	-1	-0.946	-0.963	41.947	-0.067	-0.067	0.000	0.000	0.000	0.000
433	A	446	SER	0	-0.070	-0.023	41.921	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	447	MET	0	-0.054	-0.013	37.586	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	448	ASP	-1	-0.893	-0.957	37.957	-0.085	-0.085	0.000	0.000	0.000	0.000
436	A	449	ILE	0	-0.105	-0.069	33.541	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	450	VAL	0	0.111	0.075	36.394	0.001	0.001	0.000	0.000	0.000	0.000
438	A	451	ALA	0	-0.041	-0.029	31.642	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	452	SER	0	0.040	0.009	33.516	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	453	GLU	-1	-0.797	-0.919	35.163	-0.098	-0.098	0.000	0.000	0.000	0.000
441	A	454	HIS	0	-0.011	-0.010	31.273	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	455	LEU	0	-0.033	-0.021	29.490	-0.009	-0.009	0.000	0.000	0.000	0.000
443	A	456	LEU	0	0.063	0.031	33.505	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	457	HIS	0	0.023	0.019	36.648	0.005	0.005	0.000	0.000	0.000	0.000
445	A	458	GLN	0	-0.032	-0.041	30.346	-0.014	-0.014	0.000	0.000	0.000	0.000
446	A	459	SER	0	0.042	0.034	34.957	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	460	LEU	0	0.008	0.016	35.734	0.000	0.000	0.000	0.000	0.000	0.000
448	A	461	VAL	0	-0.039	-0.018	36.343	0.002	0.002	0.000	0.000	0.000	0.000
449	A	462	GLY	0	-0.013	-0.021	36.860	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	463	LYS	1	0.876	0.948	29.017	0.214	0.214	0.000	0.000	0.000	0.000
451	A	464	ARG	1	0.875	0.953	31.716	0.165	0.165	0.000	0.000	0.000	0.000
452	A	465	CYS	0	0.043	0.032	25.449	-0.017	-0.017	0.000	0.000	0.000	0.000
453	A	466	HIS	0	0.016	0.019	21.414	0.041	0.041	0.000	0.000	0.000	0.000
454	A	467	PHE	0	0.039	0.011	19.385	0.001	0.001	0.000	0.000	0.000	0.000
455	A	468	GLN	0	0.015	0.025	25.487	0.008	0.008	0.000	0.000	0.000	0.000
456	A	469	ASN	0	-0.050	-0.017	29.217	0.017	0.017	0.000	0.000	0.000	0.000
457	A	470	ALA	0	0.056	0.010	30.871	0.007	0.007	0.000	0.000	0.000	0.000
458	A	471	TYR	0	0.009	0.017	34.021	0.013	0.013	0.000	0.000	0.000	0.000
459	A	472	LYS	1	0.913	0.949	35.768	0.164	0.164	0.000	0.000	0.000	0.000
460	A	473	VAL	0	0.023	0.038	37.089	0.004	0.004	0.000	0.000	0.000	0.000
461	A	474	LYS	1	0.925	0.967	39.642	0.108	0.108	0.000	0.000	0.000	0.000
462	A	475	GLY	0	0.048	0.020	43.261	0.000	0.000	0.000	0.000	0.000	0.000
463	A	476	ASN	0	-0.026	-0.014	44.369	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	477	ALA	0	0.045	0.029	40.964	0.002	0.002	0.000	0.000	0.000	0.000
465	A	478	THR	0	-0.004	-0.012	42.931	0.003	0.003	0.000	0.000	0.000	0.000
466	A	479	ASN	0	-0.064	-0.024	44.931	0.006	0.006	0.000	0.000	0.000	0.000
467	A	480	VAL	0	-0.030	-0.011	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	481	GLU	-1	-0.881	-0.941	47.231	-0.074	-0.074	0.000	0.000	0.000	0.000
469	A	482	ILE	0	-0.090	-0.047	44.414	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	483	VAL	-1	-0.895	-0.954	47.096	-0.079	-0.079	0.000	0.000	0.000	0.000

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