FMO DATABASE

FMODB ID: ZVJ3N

Calculation Name: 3H38-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H38

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZH4

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7493108.568762
FMO2-HF: Nuclear repulsion	7321504.97488
FMO2-HF: Total energy	-171603.593882
FMO2-MP2: Total energy	-172110.647398

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.
-7.927	-7.621	9.831	-3.039	-7.096	0.005

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 : 0.016 / q_NPA : 0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.019	0.026	3.646	-2.077	0.043	0.021	-0.816	-1.325	0.001
4	A	4	PHE	0	0.015	0.014	5.100	0.593	0.764	-0.001	-0.013	-0.157	0.000
5	A	5	ARG	1	0.889	0.938	4.527	1.119	1.188	-0.001	-0.007	-0.061	0.000
6	A	6	ASP	-1	-0.788	-0.862	9.641	-0.176	-0.176	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.007	-0.008	11.536	0.065	0.065	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.031	-0.010	14.360	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.856	0.912	16.752	0.080	0.080	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.024	0.024	14.290	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.003	0.008	16.762	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.033	-0.026	19.242	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.861	-0.897	19.038	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.777	0.869	15.781	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.046	-0.009	20.695	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.756	-0.874	23.471	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.049	0.018	26.857	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.910	0.955	28.518	0.061	0.061	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.017	-0.005	24.641	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.020	0.002	21.935	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.001	-0.020	25.019	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	0.016	27.586	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.026	0.005	21.818	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.895	0.956	23.732	0.118	0.118	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.030	-0.004	25.608	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.000	0.003	25.270	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.049	0.017	23.953	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.794	0.873	24.587	0.162	0.162	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.029	-0.009	27.880	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.049	0.026	25.736	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.842	-0.928	25.522	-0.245	-0.245	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.859	-0.879	27.758	-0.146	-0.146	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.024	-0.008	28.822	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.061	-0.026	27.861	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.008	0.024	25.299	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.031	-0.017	20.083	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.010	0.008	21.122	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.049	-0.070	15.580	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.016	0.033	17.245	0.039	0.039	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.020	-0.024	15.147	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.031	0.017	14.258	0.052	0.052	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.015	-0.004	14.882	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.093	0.045	17.163	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.018	-0.004	11.688	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.812	0.878	12.769	0.065	0.065	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.810	-0.885	13.782	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.039	0.026	15.263	0.029	0.029	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.055	-0.030	9.653	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.024	-0.015	13.531	0.053	0.053	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.016	0.007	15.274	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.028	-0.006	18.082	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.916	0.957	20.294	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.041	-0.030	20.829	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.041	-0.032	22.814	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.867	-0.922	22.949	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.025	-0.022	22.807	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.870	-0.939	19.982	-0.235	-0.235	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.030	-0.023	20.485	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.003	-0.001	18.873	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.018	-0.002	20.969	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.815	-0.887	18.425	-0.570	-0.570	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.070	0.029	22.524	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.071	0.030	26.295	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.022	-0.002	27.408	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.025	-0.012	28.796	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.825	-0.892	32.043	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.002	0.007	26.163	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.004	-0.006	30.392	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.894	-0.950	31.726	-0.114	-0.114	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.030	-0.045	32.656	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.018	0.008	30.881	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.898	0.945	32.999	0.098	0.098	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.797	0.916	35.907	0.128	0.128	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.008	-0.005	34.579	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.036	-0.002	30.833	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.030	0.002	35.464	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.054	0.029	36.755	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.892	0.963	37.827	0.069	0.069	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.028	0.016	33.857	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.064	-0.034	34.966	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.938	0.957	34.081	0.109	0.109	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.002	-0.010	31.040	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.881	-0.921	33.973	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.898	0.925	25.802	0.158	0.158	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.002	-0.010	27.321	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.049	0.045	27.883	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.046	-0.034	27.211	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.006	0.004	29.082	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.001	-0.012	29.403	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.047	-0.012	31.243	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.034	-0.002	32.611	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.020	0.019	31.651	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.935	0.948	35.724	0.061	0.061	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.015	-0.003	36.821	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.025	0.001	36.181	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.029	0.014	28.367	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.789	0.879	28.541	0.106	0.106	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.005	0.009	26.948	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.780	-0.841	25.613	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.025	0.007	25.388	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.003	-0.004	23.445	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.008	-0.012	23.524	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.036	-0.013	19.549	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.759	0.859	20.652	0.262	0.262	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.034	-0.024	19.605	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.801	-0.880	20.208	-0.207	-0.207	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.027	-0.017	20.827	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.022	-0.017	20.449	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.862	-0.933	24.425	-0.135	-0.135	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.042	-0.030	27.653	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.021	0.011	26.123	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.052	-0.025	27.206	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.886	0.922	28.324	0.097	0.097	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.047	0.047	23.556	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.015	-0.001	26.496	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.823	-0.900	25.242	-0.241	-0.241	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.003	-0.005	25.088	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.880	-0.951	24.354	-0.261	-0.261	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.010	0.010	23.915	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.035	-0.017	19.123	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.005	0.013	16.278	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.025	-0.006	14.090	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.897	0.960	8.185	1.907	1.907	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.947	0.969	13.258	0.562	0.562	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.737	-0.823	15.920	-0.339	-0.339	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.022	-0.007	10.734	0.043	0.043	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.024	-0.035	10.245	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.794	0.895	13.433	0.371	0.371	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.806	0.900	14.385	0.413	0.413	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.747	-0.848	15.529	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.010	-0.013	13.135	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.006	-0.033	7.522	-0.229	-0.229	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.007	-0.006	9.318	-0.205	-0.205	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.053	-0.033	10.810	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.036	-0.009	10.303	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.034	-0.002	7.660	-0.248	-0.248	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.013	-0.001	10.335	0.149	0.149	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.013	0.007	11.777	-0.102	-0.102	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.857	0.930	14.431	0.547	0.547	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.003	-0.006	16.743	0.037	0.037	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.013	0.002	20.356	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.029	0.005	21.327	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.856	0.920	18.902	0.380	0.380	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.857	-0.903	17.028	-0.479	-0.479	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.011	0.002	17.324	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.023	16.801	0.029	0.029	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.046	-0.018	12.072	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.006	-0.002	7.984	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.046	-0.024	8.845	-0.172	-0.172	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.727	-0.871	3.979	-2.184	-1.855	0.001	-0.086	-0.244	0.000
151	A	151	PHE	0	-0.025	-0.029	4.632	-1.325	-1.303	-0.001	-0.008	-0.012	0.000
152	A	152	PHE	0	-0.007	-0.004	4.950	-0.602	-0.602	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.013	0.014	2.278	1.040	1.450	1.939	-1.128	-1.221	0.001
154	A	154	GLY	0	0.054	0.019	3.169	1.449	0.492	0.016	1.293	-0.351	-0.001
155	A	155	TYR	0	0.015	-0.020	4.545	0.231	0.363	-0.001	-0.006	-0.125	0.000
156	A	156	ARG	1	0.805	0.891	2.461	-9.525	-11.665	7.859	-2.245	-3.475	0.004
157	A	157	ASP	-1	-0.700	-0.791	4.491	2.226	2.376	-0.001	-0.023	-0.125	0.000
158	A	158	LEU	0	0.014	0.000	7.271	-0.120	-0.120	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.882	0.947	7.587	-0.399	-0.399	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.887	-0.928	7.947	1.939	1.939	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.023	0.021	10.314	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.062	-0.033	9.751	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.038	-0.009	11.543	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.902	0.903	7.595	-1.461	-1.461	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.021	0.003	12.098	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.035	-0.006	9.910	0.054	0.054	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.028	-0.017	10.707	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.027	0.000	13.090	0.049	0.049	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.061	0.036	15.736	0.034	0.034	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.032	0.020	15.909	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.014	-0.009	18.009	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.010	0.011	21.050	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.874	-0.955	19.388	-0.193	-0.193	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.771	-0.873	21.980	-0.081	-0.081	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.059	0.035	22.763	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.030	-0.015	24.166	0.017	0.017	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.779	0.881	18.387	0.160	0.160	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.037	0.027	21.193	0.022	0.022	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.018	0.013	23.182	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.766	0.860	19.334	0.075	0.075	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.012	0.014	18.651	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.036	0.022	19.551	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.815	0.915	21.881	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.017	-0.031	17.209	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.716	-0.820	17.985	0.249	0.249	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.004	-0.013	18.979	0.028	0.028	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.806	0.908	19.937	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.042	-0.027	16.421	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.859	-0.920	18.071	0.190	0.190	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.037	-0.006	12.685	0.040	0.040	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.887	0.941	11.620	-0.865	-0.865	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.009	-0.010	14.850	0.065	0.065	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.823	-0.890	11.176	0.674	0.674	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.889	-0.951	14.630	0.352	0.352	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.049	-0.040	12.702	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.021	-0.032	14.142	-0.111	-0.111	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.802	-0.889	15.859	0.180	0.180	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.889	0.942	18.717	-0.139	-0.139	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.024	-0.013	15.774	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.054	-0.007	19.714	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.897	0.935	21.533	-0.207	-0.207	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.064	0.030	22.775	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.013	0.011	23.072	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.042	-0.026	24.995	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.927	-0.958	27.163	0.060	0.060	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.929	-0.959	25.822	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.011	0.009	29.544	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.012	-0.041	26.869	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.012	0.000	27.368	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.789	-0.887	30.323	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.888	0.958	29.216	0.041	0.041	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.012	0.021	28.693	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.047	-0.031	31.240	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.090	0.044	32.828	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.019	-0.008	34.005	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.764	0.860	25.454	0.078	0.078	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.033	0.019	28.676	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.850	0.921	30.832	0.023	0.023	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.061	0.045	29.025	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.759	-0.876	24.955	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.019	0.018	28.062	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.811	-0.904	30.544	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.831	0.898	26.008	0.052	0.052	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.043	-0.034	26.194	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.043	-0.016	28.278	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.828	-0.892	30.141	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.848	-0.894	23.649	0.033	0.033	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.803	0.880	22.470	-0.115	-0.115	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.010	-0.004	26.986	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.034	0.042	28.431	0.010	0.010	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.057	0.031	30.094	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.851	0.918	22.998	-0.173	-0.173	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.008	-0.002	26.272	0.014	0.014	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.005	0.003	27.229	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.818	0.862	30.061	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.745	0.849	20.502	-0.210	-0.210	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.025	-0.021	27.116	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.003	0.004	28.677	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.019	-0.007	26.033	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.048	-0.028	21.787	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.782	-0.882	27.616	0.048	0.048	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.010	-0.006	27.192	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.031	-0.013	30.493	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.856	0.929	33.710	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.038	-0.033	31.892	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.079	-0.018	30.795	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.004	-0.002	34.424	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.076	0.028	38.141	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.816	0.897	39.637	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.077	-0.020	38.523	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.039	0.003	39.416	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.012	-0.041	34.760	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.001	-0.004	37.363	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.036	-0.002	39.240	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.027	0.012	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.043	0.004	38.975	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.795	-0.850	35.404	0.076	0.076	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.868	-0.929	38.306	0.053	0.053	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.818	0.902	41.158	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	260	MET	0	0.000	0.009	35.694	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.866	-0.928	36.502	0.075	0.075	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.036	-0.005	38.534	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.015	0.018	38.351	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.006	-0.030	34.459	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.776	0.890	38.071	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.026	-0.040	40.056	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.021	0.020	38.350	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.020	0.012	38.061	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	TRP	0	0.041	0.028	40.787	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.008	-0.006	44.047	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.822	-0.897	39.162	0.017	0.017	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.942	-0.954	43.559	0.024	0.024	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.120	-0.067	45.345	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.001	-0.015	47.551	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.013	0.030	46.359	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.955	-0.983	41.388	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.027	0.013	41.108	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.870	-0.925	39.736	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.834	0.862	34.232	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.014	0.001	35.748	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.009	-0.020	37.511	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.015	0.006	40.066	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.012	0.008	35.586	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.032	-0.020	38.677	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	HIS	1	0.755	0.846	40.552	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.019	0.022	40.765	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.019	-0.029	34.585	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.022	-0.020	40.853	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.732	-0.816	43.963	0.025	0.025	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.045	-0.033	46.550	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.000	0.006	41.710	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.745	-0.824	48.260	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.812	-0.917	49.566	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.867	-0.927	49.367	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.031	-0.026	45.350	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	TRP	0	-0.025	-0.002	44.766	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.744	0.865	46.178	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.817	-0.892	42.985	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.003	-0.001	40.373	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.779	0.861	41.642	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.817	-0.875	43.770	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.814	0.915	33.276	0.013	0.013	0.000	0.000	0.000	0.000
303	A	303	TYR	0	-0.074	-0.069	34.410	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.000	0.002	39.242	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.019	0.009	40.632	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.955	0.976	43.755	0.008	0.008	0.000	0.000	0.000	0.000
307	A	307	ARG	1	1.001	0.977	47.183	0.016	0.016	0.000	0.000	0.000	0.000
308	A	308	ASN	0	0.023	0.013	49.882	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.031	0.039	44.009	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.029	0.012	47.911	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.018	-0.025	49.724	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.823	-0.888	48.498	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.031	0.002	45.300	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.794	0.872	49.351	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.024	-0.012	52.537	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.009	0.034	49.374	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.798	-0.886	50.013	0.016	0.016	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.814	0.893	51.490	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.023	-0.025	55.041	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.020	0.010	51.811	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.015	-0.010	53.769	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.087	0.050	55.895	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.020	-0.003	53.165	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.006	-0.023	51.529	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.911	-0.939	55.630	0.023	0.023	0.000	0.000	0.000	0.000
326	A	326	MET	0	0.000	-0.006	59.318	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.041	-0.022	53.963	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.052	-0.029	57.871	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.944	-0.969	59.243	0.022	0.022	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.763	0.870	56.503	-0.029	-0.029	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.062	0.050	62.047	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.002	0.022	62.651	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.034	0.019	61.491	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.079	-0.084	62.190	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	PHE	0	-0.009	-0.013	63.779	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.042	0.011	58.162	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.015	-0.028	59.145	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.026	-0.023	59.933	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.021	0.001	56.581	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.013	-0.002	54.030	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.809	0.905	56.116	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.020	-0.018	56.448	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.063	-0.003	52.020	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	SER	0	0.005	0.006	48.301	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ASN	0	0.054	0.006	46.084	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.806	-0.908	43.207	0.008	0.008	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.031	-0.029	45.466	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.001	0.010	47.984	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	CYS	0	-0.046	-0.024	43.242	0.003	0.003	0.000	0.000	0.000	0.000
350	A	350	HIS	0	-0.006	0.005	45.078	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	PHE	0	0.018	-0.007	46.315	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.018	-0.013	45.886	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.016	0.013	43.593	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.061	-0.061	44.880	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.054	-0.008	47.410	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.049	0.015	45.937	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.039	0.013	47.695	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.812	-0.906	49.701	0.031	0.031	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.809	0.913	52.096	-0.032	-0.032	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.777	-0.861	45.861	0.038	0.038	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.030	0.012	50.410	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.022	-0.003	52.104	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.058	0.022	50.772	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.836	0.920	45.591	-0.036	-0.036	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.001	0.003	52.270	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.026	-0.049	55.540	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.021	0.012	51.311	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.010	-0.004	52.042	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.837	0.918	55.622	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.016	0.012	57.573	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.820	0.926	51.612	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	372	ASN	0	-0.062	-0.053	56.383	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.028	0.024	59.374	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.890	0.955	58.381	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.040	-0.018	63.129	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.761	-0.899	65.063	0.007	0.007	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.795	0.908	68.879	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.022	0.020	70.033	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.022	-0.015	73.332	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	GLY	0	0.065	0.047	72.387	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.764	-0.885	72.370	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	TYR	0	-0.028	-0.027	75.054	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.038	0.005	76.512	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.092	0.030	75.683	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.818	0.887	75.936	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.790	0.907	80.366	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.051	0.024	83.705	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ILE	0	-0.025	0.007	80.742	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	THR	0	0.013	0.007	82.260	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.029	-0.009	79.391	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.084	-0.006	77.610	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.787	0.897	73.746	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.063	0.038	74.965	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.033	0.023	75.819	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.016	0.009	72.537	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.828	-0.909	71.828	0.004	0.004	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.049	0.024	73.147	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	LEU	0	-0.015	-0.005	70.706	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.825	-0.878	66.031	0.006	0.006	0.000	0.000	0.000	0.000
400	A	400	LYS	1	0.924	0.965	69.338	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	401	ILE	0	-0.006	0.011	71.484	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.050	-0.010	64.417	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	MET	0	-0.042	-0.028	65.071	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.845	0.915	67.830	-0.009	-0.009	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.862	0.939	66.748	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.058	-0.027	62.139	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	ASP	-1	-0.790	-0.864	64.369	0.015	0.015	0.000	0.000	0.000	0.000
408	A	408	GLY	0	-0.053	-0.038	66.317	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.815	-0.875	68.173	0.011	0.011	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.072	-0.050	70.293	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.912	0.963	71.518	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.722	-0.875	73.389	0.005	0.005	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.973	-0.978	75.716	0.004	0.004	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.909	-0.980	78.601	0.008	0.008	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.813	-0.909	72.984	0.008	0.008	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.026	-0.013	77.338	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.022	-0.018	78.450	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.865	-0.923	77.290	0.009	0.009	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.868	-0.952	75.366	0.008	0.008	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.093	-0.054	78.785	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.020	-0.009	81.737	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.003	0.013	79.188	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	SER	0	-0.118	-0.054	80.272	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	LEU	0	-0.060	-0.013	81.617	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:1:MET)