FMO DATABASE

FMODB ID: 6YM9Z

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	OptHSide
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	-7486074.782127
FMO2-HF: Nuclear repulsion	7314473.65099
FMO2-HF: Total energy	-171601.131136
FMO2-MP2: Total energy	-172108.280853

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.
-8.448	-4.618	4.765	-2.485	-6.108	0

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 : -0.020 / q_NPA : -0.016

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	0.004	0.014	3.498	-2.845	-0.602	-0.005	-0.961	-1.277	0.002
4	A	4	PHE	0	0.040	0.017	5.437	0.509	0.509	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.910	0.961	4.797	1.074	1.119	-0.001	-0.002	-0.041	0.000
6	A	6	ASP	-1	-0.785	-0.850	10.254	-0.216	-0.216	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.040	-0.036	11.750	0.065	0.065	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.055	0.002	14.525	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.847	0.908	16.817	0.119	0.119	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.022	0.017	14.897	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.027	0.022	17.372	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.054	-0.031	19.580	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.906	-0.927	19.964	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.823	0.896	16.362	0.064	0.064	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.024	0.000	20.884	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.795	-0.904	23.620	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.060	0.024	26.950	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.886	0.953	28.626	0.074	0.074	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.017	-0.002	25.357	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.015	0.002	22.168	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.020	-0.016	25.754	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.004	0.020	28.165	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.047	0.018	22.717	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.918	0.967	24.302	0.128	0.128	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.040	-0.010	26.330	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.023	0.013	25.993	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.058	0.023	24.637	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.771	0.853	25.389	0.148	0.148	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.039	-0.001	28.589	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.043	0.023	26.184	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.843	-0.923	25.626	-0.240	-0.240	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.886	-0.893	28.024	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.033	-0.015	29.836	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.075	-0.029	28.010	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.005	0.018	25.734	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.033	-0.015	20.470	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.005	0.011	22.099	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.044	-0.054	16.279	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.005	0.037	17.642	0.033	0.033	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.010	-0.021	16.073	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.025	0.027	15.261	0.047	0.047	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.006	-0.008	15.391	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.088	0.051	17.261	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.007	-0.002	12.266	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.804	0.875	12.921	0.120	0.120	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.787	-0.871	13.965	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.031	0.036	15.156	0.025	0.025	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.052	-0.037	9.747	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.040	-0.018	13.691	0.042	0.042	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.032	-0.004	15.568	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.057	-0.031	18.455	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.929	0.959	20.549	0.035	0.035	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.003	-0.031	20.667	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.022	-0.017	23.085	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.939	-0.948	24.245	-0.130	-0.130	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.011	-0.017	23.779	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.897	-0.947	21.314	-0.225	-0.225	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.027	-0.025	21.465	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.006	0.000	19.836	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.001	-0.007	21.756	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.812	-0.889	19.224	-0.512	-0.512	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.071	0.022	23.185	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.065	0.037	26.951	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.043	0.005	28.340	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.018	-0.013	29.641	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.825	-0.892	32.457	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.015	0.009	27.517	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.002	-0.007	31.410	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.901	-0.957	32.900	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.047	-0.051	33.244	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.027	0.000	31.694	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.901	0.942	33.765	0.099	0.099	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.820	0.929	36.773	0.120	0.120	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.010	0.007	35.623	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.076	-0.020	31.726	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.036	0.012	36.387	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.043	0.012	37.687	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.866	0.942	38.434	0.076	0.076	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.042	0.012	34.717	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.047	-0.009	35.968	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.905	0.953	35.151	0.105	0.105	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.007	-0.023	32.286	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.880	-0.914	35.012	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.923	0.920	26.670	0.157	0.157	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.021	0.009	27.437	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.032	0.017	28.610	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.025	-0.015	28.094	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.013	0.008	29.980	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.019	-0.017	30.263	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.065	-0.019	31.812	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.015	-0.004	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.042	0.029	32.395	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.982	0.984	36.268	0.066	0.066	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.047	-0.019	37.230	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.012	-0.002	36.340	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.010	0.006	28.948	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.800	0.880	29.256	0.119	0.119	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.012	0.008	27.682	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.766	-0.818	26.333	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.003	-0.010	26.381	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.002	-0.006	24.458	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.011	0.004	24.556	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.049	-0.020	20.129	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.793	0.883	21.234	0.248	0.248	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.028	-0.019	19.838	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.818	-0.887	20.441	-0.205	-0.205	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.030	-0.020	21.062	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.003	-0.040	20.976	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.881	-0.933	24.923	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.045	-0.030	28.176	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.031	0.002	26.442	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.002	-0.018	27.510	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.885	0.941	27.346	0.093	0.093	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.044	0.037	23.811	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.016	-0.004	26.626	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.804	-0.893	25.350	-0.236	-0.236	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.010	-0.003	25.181	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.893	-0.938	24.581	-0.241	-0.241	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.002	0.025	24.107	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.071	-0.071	19.309	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.003	0.015	17.233	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.059	0.019	14.708	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.914	0.967	9.150	1.528	1.528	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.950	0.965	13.945	0.510	0.510	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.683	-0.788	16.308	-0.336	-0.336	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.035	-0.028	11.765	0.034	0.034	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.066	-0.050	10.496	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.772	0.890	13.558	0.348	0.348	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.808	0.900	15.112	0.414	0.414	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.755	-0.850	15.335	-0.144	-0.144	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.012	-0.013	13.307	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.002	-0.036	7.680	-0.172	-0.172	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.016	-0.011	9.438	-0.170	-0.170	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.058	-0.038	10.778	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.040	-0.006	10.831	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.033	0.005	8.376	-0.220	-0.220	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.038	0.013	11.272	0.130	0.130	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.010	-0.002	12.618	-0.102	-0.102	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.846	0.934	15.196	0.513	0.513	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.000	-0.028	17.640	0.027	0.027	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.011	0.005	21.152	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.027	0.003	21.772	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.878	0.940	18.957	0.341	0.341	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.870	-0.919	17.434	-0.436	-0.436	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.004	0.004	17.872	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.044	0.024	17.283	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.046	-0.005	12.698	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.002	-0.014	8.092	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.041	-0.027	9.768	-0.185	-0.185	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.767	-0.894	4.651	-2.036	-1.880	-0.001	-0.007	-0.148	0.000
151	A	151	PHE	0	-0.024	-0.030	5.234	-0.916	-0.916	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.003	-0.008	4.993	-0.833	-0.741	-0.001	-0.005	-0.085	0.000
153	A	153	GLY	0	0.022	0.031	2.534	0.475	1.107	0.437	-0.371	-0.698	0.000
154	A	154	GLY	0	0.056	0.018	3.556	0.457	0.493	0.001	0.195	-0.232	0.000
155	A	155	TYR	0	-0.003	-0.028	4.586	0.225	0.340	-0.001	-0.003	-0.111	0.000
156	A	156	ARG	1	0.847	0.904	2.352	-7.472	-7.127	4.336	-1.291	-3.390	-0.002
157	A	157	ASP	-1	-0.692	-0.776	4.359	1.590	1.756	0.000	-0.040	-0.126	0.000
158	A	158	LEU	0	0.011	0.017	7.181	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.875	0.942	7.375	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.920	-0.958	6.739	1.486	1.486	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.011	0.006	9.814	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.052	-0.029	9.563	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.041	-0.015	11.553	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.892	0.901	7.282	-1.129	-1.129	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.017	0.009	12.106	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.033	-0.011	9.935	0.049	0.049	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.001	0.004	10.950	-0.089	-0.089	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.036	-0.005	13.377	0.044	0.044	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.034	0.034	16.248	0.028	0.028	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.030	0.009	16.137	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.010	-0.012	18.157	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.019	0.017	21.210	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.875	-0.951	19.990	-0.177	-0.177	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.775	-0.862	22.191	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.060	0.031	22.846	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.030	-0.008	24.146	0.014	0.014	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.814	0.893	18.674	0.160	0.160	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.042	0.027	21.191	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.018	0.015	23.349	0.014	0.014	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.751	0.845	19.705	0.108	0.108	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.017	0.017	18.859	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.023	0.025	19.805	0.015	0.015	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.826	0.910	21.942	0.051	0.051	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.023	-0.028	17.568	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.750	-0.848	18.332	0.155	0.155	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.007	0.013	19.353	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.831	0.924	20.258	0.035	0.035	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.028	-0.026	16.964	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.899	-0.956	18.304	0.129	0.129	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.074	-0.032	12.367	0.027	0.027	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.967	0.994	11.574	-0.562	-0.562	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.019	-0.012	14.740	0.035	0.035	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.863	-0.913	10.939	0.560	0.560	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.889	-0.963	14.114	0.324	0.324	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.001	-0.006	12.784	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.017	-0.025	14.006	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.822	-0.904	15.982	0.122	0.122	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.892	0.944	18.742	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.017	-0.012	15.987	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.050	-0.012	19.937	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.921	0.940	21.867	-0.153	-0.153	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.021	0.030	23.196	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.031	0.010	23.528	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.066	-0.042	25.453	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.958	-0.973	27.900	0.042	0.042	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.906	-0.948	26.604	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.020	0.003	30.155	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.005	-0.025	27.172	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.028	0.008	27.642	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.821	-0.908	30.365	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.892	0.963	30.163	0.048	0.048	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.021	0.013	28.820	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.027	-0.018	31.353	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.094	0.033	33.133	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.021	-0.004	34.450	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.749	0.853	25.688	0.092	0.092	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.061	0.028	29.080	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.859	0.920	31.121	0.036	0.036	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.028	0.039	29.138	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.732	-0.859	25.321	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.005	0.006	28.332	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.786	-0.894	30.875	-0.032	-0.032	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.796	0.884	26.081	0.078	0.078	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.030	-0.025	26.359	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.067	-0.015	28.264	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.859	-0.916	30.541	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.887	-0.912	24.358	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.864	0.926	22.725	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.033	-0.012	26.989	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.064	0.033	28.579	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.048	0.020	30.326	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.908	0.957	23.048	-0.098	-0.098	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.031	0.012	26.471	0.010	0.010	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.008	0.002	27.462	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.804	0.864	29.971	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.776	0.869	20.539	-0.137	-0.137	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.015	-0.020	27.166	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.006	0.017	28.732	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.032	-0.011	26.132	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.046	-0.030	21.667	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.785	-0.885	27.803	0.034	0.034	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.038	-0.022	27.330	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.020	-0.013	30.643	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.866	0.933	33.733	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.029	-0.025	32.289	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.087	-0.021	31.089	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.030	-0.029	34.841	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.062	0.029	38.408	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.848	0.917	40.072	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.074	-0.010	38.620	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.025	0.006	39.168	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.016	-0.051	34.826	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.012	0.006	37.509	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.046	0.005	39.220	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.030	0.031	40.185	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.013	0.001	39.184	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.764	-0.837	35.443	0.046	0.046	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.902	-0.936	38.287	0.034	0.034	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.832	0.911	40.945	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.013	-0.005	36.069	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.877	-0.941	36.602	0.044	0.044	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.035	-0.018	38.410	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.018	-0.006	38.625	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.003	-0.020	34.838	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.811	0.908	38.269	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.013	-0.034	39.874	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.016	0.020	38.606	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.034	0.017	38.599	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	TRP	0	0.035	0.019	41.363	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.001	-0.010	44.145	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.829	-0.919	39.360	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.979	-0.958	43.984	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.092	-0.058	45.743	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.018	-0.026	47.857	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.033	46.658	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.966	-0.980	41.357	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.023	0.008	41.000	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.873	-0.922	39.503	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.868	0.881	34.336	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.011	-0.007	35.672	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.016	-0.024	37.435	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.015	0.015	40.031	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.009	-0.006	35.763	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.021	-0.011	38.648	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	HIS	1	0.766	0.869	40.895	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.022	0.021	40.816	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.003	-0.020	34.675	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.027	-0.025	40.891	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.751	-0.814	43.883	0.011	0.011	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.042	-0.036	46.400	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.005	0.017	41.490	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.757	-0.838	48.117	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.780	-0.888	49.599	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.922	-0.966	49.982	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.035	-0.012	45.887	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	TRP	0	-0.013	-0.007	44.919	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.807	0.895	46.167	0.009	0.009	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.831	-0.904	43.508	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.008	-0.004	40.795	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.709	0.822	42.160	0.018	0.018	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.835	-0.890	43.836	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.854	0.958	33.625	0.027	0.027	0.000	0.000	0.000	0.000
303	A	303	TYR	0	-0.069	-0.055	34.798	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.000	-0.011	39.253	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.023	0.012	40.390	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.964	0.983	43.839	0.020	0.020	0.000	0.000	0.000	0.000
307	A	307	ARG	1	1.006	0.975	47.162	0.022	0.022	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.002	-0.012	50.044	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.050	0.063	44.036	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.032	0.016	48.197	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.026	-0.037	49.815	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.850	-0.920	48.806	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.014	0.004	45.297	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.796	0.887	49.360	0.005	0.005	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.015	-0.015	52.451	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.002	0.032	49.365	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.804	-0.892	50.127	0.005	0.005	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.792	0.877	51.605	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.028	-0.033	55.183	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.035	0.022	51.759	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.021	-0.019	53.763	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.053	0.024	55.696	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.001	0.011	53.138	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.002	-0.020	51.671	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.912	-0.939	55.671	0.013	0.013	0.000	0.000	0.000	0.000
326	A	326	MET	0	0.022	0.012	59.272	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.060	-0.028	54.183	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.055	-0.032	58.098	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.952	-0.968	59.168	0.012	0.012	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.807	0.900	57.153	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.047	0.040	62.213	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.016	0.029	62.741	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.037	0.025	61.740	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.069	-0.071	62.514	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	PHE	0	-0.007	-0.021	63.896	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.010	0.004	58.395	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.004	-0.018	59.260	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.035	-0.028	60.075	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.022	0.002	56.896	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.025	0.013	54.337	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.818	0.923	56.286	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.009	-0.014	56.833	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.069	-0.014	52.187	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	SER	0	0.002	0.017	48.375	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ASN	0	0.084	0.019	46.365	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.824	-0.917	43.366	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.024	-0.027	45.760	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	ILE	0	0.021	0.029	48.039	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	CYS	0	-0.018	-0.004	43.474	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	HIS	0	0.004	0.001	45.465	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	PHE	0	0.020	-0.004	46.391	0.002	0.002	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.030	-0.028	46.060	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.012	0.003	43.524	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.071	-0.061	44.801	0.004	0.004	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.074	-0.018	47.266	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.040	0.017	45.725	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.012	-0.001	47.571	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.822	-0.900	49.717	0.018	0.018	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.830	0.910	52.195	-0.019	-0.019	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.777	-0.859	46.002	0.019	0.019	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.047	0.019	50.641	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.038	-0.012	52.231	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.071	0.022	50.936	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.841	0.920	45.757	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	365	SER	0	0.002	-0.003	52.425	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.039	-0.045	55.615	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.030	0.015	51.441	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.022	-0.014	52.260	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.801	0.895	55.867	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.050	0.037	57.910	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.825	0.938	52.059	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	ASN	0	0.012	-0.018	56.012	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.012	0.010	59.588	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.903	0.959	58.113	0.003	0.003	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.110	-0.057	63.133	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.777	-0.891	64.978	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.837	0.904	68.254	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	ILE	0	0.004	0.006	70.181	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.013	-0.008	73.573	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	GLY	0	0.072	0.047	72.528	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.858	-0.956	71.992	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	382	TYR	0	-0.059	-0.042	75.356	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.006	0.019	76.925	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.062	0.030	76.087	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.910	0.948	75.967	0.007	0.007	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.792	0.908	80.827	0.006	0.006	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.085	0.040	84.053	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ILE	0	-0.009	0.005	81.286	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	THR	0	0.000	0.005	82.363	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.038	-0.004	79.463	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.134	0.012	77.845	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.783	0.898	73.731	0.003	0.003	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.054	0.026	75.087	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.016	0.024	75.496	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.033	0.026	72.566	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.843	-0.931	72.155	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.043	0.013	73.331	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.009	-0.002	71.007	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.828	-0.893	66.191	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	LYS	1	0.940	0.977	69.794	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	ILE	0	-0.002	0.026	72.198	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.036	-0.014	64.902	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	MET	0	-0.050	-0.038	65.068	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.863	0.947	68.539	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.910	0.943	67.737	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.114	0.024	62.870	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	ASP	-1	-0.827	-0.892	65.036	0.006	0.006	0.000	0.000	0.000	0.000
408	A	408	GLY	0	-0.045	-0.065	67.066	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.833	-0.922	68.641	0.004	0.004	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.071	-0.057	70.607	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.903	0.962	71.634	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.685	-0.844	73.997	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.968	-1.002	76.266	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.968	-0.962	78.814	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.778	-0.927	72.767	0.001	0.001	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.026	-0.008	77.450	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.005	-0.010	78.967	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.896	-0.943	77.411	0.003	0.003	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.890	-0.961	75.857	0.002	0.002	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.109	-0.052	79.319	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.023	-0.017	82.044	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.006	0.018	79.603	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	SER	0	-0.103	-0.044	80.974	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	LEU	0	-0.060	-0.013	82.128	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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