FMO DATABASE

FMODB ID: G6M21

Calculation Name: 5K2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K2Y

Chain ID: A

ChEMBL ID:

UniProt ID: P71894

Base Structure: X-ray

Registration Date: 2023-09-20

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	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6399854.002738
FMO2-HF: Nuclear repulsion	6250856.090085
FMO2-HF: Total energy	-148997.912653
FMO2-MP2: Total energy	-149439.884698

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:39:ILE)

Summations of interaction energy for fragment #1(A:39:ILE)

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.
-17.003	-6.422	3.387	-4.655	-9.31	-0.03

Interaction energy analysis for fragmet #1(A:39:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

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	41	VAL	0	0.005	0.024	3.022	-1.536	0.789	0.052	-0.968	-1.409	0.000
4	A	42	THR	0	-0.038	-0.046	4.763	0.111	0.156	-0.001	-0.006	-0.037	0.000
5	A	43	VAL	0	-0.006	-0.011	8.428	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	44	ARG	1	0.787	0.867	11.426	0.024	0.024	0.000	0.000	0.000	0.000
7	A	45	LEU	0	-0.035	-0.021	14.759	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	46	TRP	0	0.036	0.001	18.172	0.020	0.020	0.000	0.000	0.000	0.000
9	A	47	ASP	-1	-0.866	-0.921	21.556	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	48	GLU	-1	-0.911	-0.961	21.485	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	49	PRO	0	0.036	0.011	22.091	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	50	ILE	0	0.021	-0.003	19.737	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.016	0.024	17.968	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	52	ALA	0	-0.047	-0.023	17.774	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	53	ALA	0	0.019	0.015	19.379	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	54	TYR	0	0.009	-0.030	14.921	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	55	ARG	1	0.894	0.957	14.819	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	56	GLN	0	-0.029	-0.015	15.359	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	57	SER	0	-0.004	-0.008	15.678	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	58	PHE	0	0.032	-0.020	10.906	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	59	ALA	0	0.021	0.029	11.441	-0.112	-0.112	0.000	0.000	0.000	0.000
22	A	60	ALA	0	-0.063	-0.044	13.056	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	61	PHE	0	0.017	0.010	6.997	0.008	0.008	0.000	0.000	0.000	0.000
24	A	62	THR	0	0.024	-0.010	7.230	0.055	0.055	0.000	0.000	0.000	0.000
25	A	63	ARG	1	0.887	0.959	9.530	0.354	0.354	0.000	0.000	0.000	0.000
26	A	64	SER	0	-0.030	-0.013	12.368	0.005	0.005	0.000	0.000	0.000	0.000
27	A	65	HIS	1	0.836	0.929	7.882	1.317	1.317	0.000	0.000	0.000	0.000
28	A	66	PRO	0	0.035	0.008	7.215	-0.403	-0.403	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.919	-0.951	3.787	-3.195	-2.831	0.001	-0.054	-0.310	0.000
30	A	68	ILE	0	-0.042	-0.016	2.657	-9.639	-5.234	1.544	-2.506	-3.443	-0.027
31	A	69	GLU	-1	-0.836	-0.868	3.668	1.339	2.058	0.005	-0.147	-0.576	0.000
32	A	70	VAL	0	0.039	0.021	5.284	-0.384	-0.384	0.000	0.000	0.000	0.000
33	A	71	ARG	1	0.727	0.839	7.618	0.187	0.187	0.000	0.000	0.000	0.000
34	A	72	THR	0	0.033	0.020	9.913	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	73	ASN	0	-0.083	-0.057	13.068	0.083	0.083	0.000	0.000	0.000	0.000
36	A	74	LEU	0	0.031	0.014	15.066	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	75	VAL	0	0.002	0.009	18.512	0.026	0.026	0.000	0.000	0.000	0.000
38	A	76	ALA	0	0.037	0.016	21.069	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	77	TYR	0	0.046	0.000	24.704	0.003	0.003	0.000	0.000	0.000	0.000
40	A	78	SER	0	-0.001	0.004	25.995	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	79	THR	0	0.031	0.024	25.338	0.000	0.000	0.000	0.000	0.000	0.000
42	A	80	TYR	0	-0.017	0.003	18.452	0.008	0.008	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.025	0.005	22.352	0.001	0.001	0.000	0.000	0.000	0.000
44	A	82	GLU	-1	-0.878	-0.947	24.102	0.002	0.002	0.000	0.000	0.000	0.000
45	A	83	THR	0	-0.027	-0.025	20.833	0.011	0.011	0.000	0.000	0.000	0.000
46	A	84	LEU	0	-0.017	-0.002	17.195	0.013	0.013	0.000	0.000	0.000	0.000
47	A	85	ARG	1	0.862	0.946	20.142	0.023	0.023	0.000	0.000	0.000	0.000
48	A	86	THR	0	0.002	-0.005	22.486	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	ASP	-1	-0.751	-0.855	17.113	0.110	0.110	0.000	0.000	0.000	0.000
50	A	88	VAL	0	-0.039	-0.028	17.087	0.008	0.008	0.000	0.000	0.000	0.000
51	A	89	ALA	0	-0.054	-0.032	18.525	0.004	0.004	0.000	0.000	0.000	0.000
52	A	90	GLY	0	-0.017	-0.007	19.988	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	91	GLY	0	-0.050	-0.018	15.880	0.021	0.021	0.000	0.000	0.000	0.000
54	A	92	SER	0	-0.018	-0.002	14.051	0.028	0.028	0.000	0.000	0.000	0.000
55	A	93	ALA	0	-0.043	-0.007	14.615	0.004	0.004	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.780	-0.881	10.973	0.061	0.061	0.000	0.000	0.000	0.000
57	A	95	ASP	-1	-0.802	-0.864	6.324	-0.247	-0.247	0.000	0.000	0.000	0.000
58	A	96	ILE	0	-0.019	-0.007	9.198	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	97	PHE	0	0.005	0.008	11.463	0.040	0.040	0.000	0.000	0.000	0.000
60	A	98	TRP	0	0.047	0.029	15.040	0.000	0.000	0.000	0.000	0.000	0.000
61	A	99	LEU	0	-0.039	-0.005	18.326	0.027	0.027	0.000	0.000	0.000	0.000
62	A	100	SER	0	0.105	0.041	21.291	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	101	ASN	0	0.091	0.021	24.941	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.050	-0.016	27.533	0.004	0.004	0.000	0.000	0.000	0.000
65	A	103	TYR	0	-0.017	-0.019	25.337	0.007	0.007	0.000	0.000	0.000	0.000
66	A	104	PHE	0	-0.010	0.011	22.772	0.004	0.004	0.000	0.000	0.000	0.000
67	A	105	ALA	0	0.024	0.018	23.963	0.000	0.000	0.000	0.000	0.000	0.000
68	A	106	ALA	0	0.046	0.015	26.278	0.000	0.000	0.000	0.000	0.000	0.000
69	A	107	TYR	0	-0.025	-0.015	20.718	0.005	0.005	0.000	0.000	0.000	0.000
70	A	108	ALA	0	0.018	0.012	22.086	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	109	ASP	-1	-0.802	-0.856	23.156	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	110	SER	0	-0.092	-0.050	23.826	0.003	0.003	0.000	0.000	0.000	0.000
73	A	111	GLY	0	0.016	0.009	21.290	0.008	0.008	0.000	0.000	0.000	0.000
74	A	112	ARG	1	0.868	0.956	18.243	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	113	LEU	0	0.030	0.032	16.550	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	114	MET	0	-0.089	-0.043	9.767	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	115	LYS	1	0.961	0.987	16.037	0.152	0.152	0.000	0.000	0.000	0.000
78	A	116	ILE	0	-0.012	-0.003	16.212	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	117	GLN	0	-0.074	-0.033	17.697	0.042	0.042	0.000	0.000	0.000	0.000
80	A	118	THR	0	-0.006	-0.015	17.362	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	119	ASP	-1	-0.884	-0.939	20.277	-0.188	-0.188	0.000	0.000	0.000	0.000
82	A	120	ALA	0	-0.001	-0.009	22.538	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	121	ALA	0	-0.004	-0.001	24.894	0.010	0.010	0.000	0.000	0.000	0.000
84	A	122	ASP	-1	-0.763	-0.838	24.422	-0.209	-0.209	0.000	0.000	0.000	0.000
85	A	123	TRP	0	-0.064	-0.036	18.894	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	124	GLU	-1	-0.784	-0.901	25.612	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	125	PRO	0	0.012	0.010	27.860	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	126	ALA	0	0.028	0.023	29.895	0.001	0.001	0.000	0.000	0.000	0.000
89	A	127	VAL	0	0.005	-0.002	24.541	0.004	0.004	0.000	0.000	0.000	0.000
90	A	128	VAL	0	0.031	0.002	25.047	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	129	ASP	-1	-0.887	-0.942	26.639	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	130	GLN	0	-0.054	-0.011	27.276	0.007	0.007	0.000	0.000	0.000	0.000
93	A	131	PHE	0	-0.002	0.003	23.207	0.004	0.004	0.000	0.000	0.000	0.000
94	A	132	THR	0	-0.036	-0.028	24.499	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	133	ARG	1	0.800	0.855	26.513	0.076	0.076	0.000	0.000	0.000	0.000
96	A	134	SER	0	-0.022	-0.011	26.922	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.010	0.015	28.591	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	136	VAL	0	-0.047	-0.021	22.267	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	137	LEU	0	0.057	0.053	21.659	0.009	0.009	0.000	0.000	0.000	0.000
100	A	138	TRP	0	-0.054	-0.055	20.108	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	139	GLY	0	0.004	-0.003	18.200	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	140	VAL	0	-0.011	-0.003	15.732	0.008	0.008	0.000	0.000	0.000	0.000
103	A	141	PRO	0	0.026	0.022	18.547	0.007	0.007	0.000	0.000	0.000	0.000
104	A	142	GLN	0	-0.054	-0.028	17.434	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	143	LEU	0	0.042	0.013	20.855	0.000	0.000	0.000	0.000	0.000	0.000
106	A	144	THR	0	-0.018	-0.011	24.170	0.006	0.006	0.000	0.000	0.000	0.000
107	A	145	ASP	-1	-0.823	-0.914	27.720	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	146	ALA	0	-0.027	-0.005	30.895	0.003	0.003	0.000	0.000	0.000	0.000
109	A	147	GLY	0	0.013	0.010	32.935	0.003	0.003	0.000	0.000	0.000	0.000
110	A	148	ILE	0	-0.073	-0.036	36.542	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	ALA	0	-0.024	-0.017	39.517	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	150	VAL	0	0.016	-0.007	42.090	0.003	0.003	0.000	0.000	0.000	0.000
113	A	151	PHE	0	0.012	0.019	39.778	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	152	TYR	0	0.022	0.007	45.586	0.003	0.003	0.000	0.000	0.000	0.000
115	A	153	ASN	0	0.048	0.020	49.013	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	154	ALA	0	0.054	0.005	51.436	0.001	0.001	0.000	0.000	0.000	0.000
117	A	155	ASP	-1	-0.784	-0.863	53.118	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	156	LEU	0	-0.072	-0.033	54.436	0.001	0.001	0.000	0.000	0.000	0.000
119	A	157	LEU	0	-0.053	-0.022	52.352	0.001	0.001	0.000	0.000	0.000	0.000
120	A	158	ALA	0	0.019	0.014	56.592	0.001	0.001	0.000	0.000	0.000	0.000
121	A	159	ALA	0	-0.040	-0.019	58.927	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	-0.013	0.008	59.656	0.001	0.001	0.000	0.000	0.000	0.000
123	A	161	GLY	0	-0.018	-0.002	61.378	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	VAL	0	-0.088	-0.050	55.898	0.000	0.000	0.000	0.000	0.000	0.000
125	A	163	ASP	-1	-0.795	-0.877	54.982	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	164	PRO	0	0.019	-0.012	50.803	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	THR	0	-0.011	-0.017	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	166	GLN	0	-0.018	-0.025	52.357	0.000	0.000	0.000	0.000	0.000	0.000
129	A	167	VAL	0	-0.010	-0.004	49.803	0.000	0.000	0.000	0.000	0.000	0.000
130	A	168	ASP	-1	-0.776	-0.881	47.183	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.139	-0.059	49.451	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	170	LEU	0	0.007	0.027	51.366	0.002	0.002	0.000	0.000	0.000	0.000
133	A	171	ARG	1	0.890	0.940	51.228	0.038	0.038	0.000	0.000	0.000	0.000
134	A	172	TRP	0	0.003	0.014	48.421	0.003	0.003	0.000	0.000	0.000	0.000
135	A	173	SER	0	-0.042	-0.063	53.283	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	174	ARG	1	0.910	0.956	55.557	0.025	0.025	0.000	0.000	0.000	0.000
137	A	175	GLY	0	-0.021	0.014	57.996	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	ASP	-1	-0.940	-0.982	60.168	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	177	ASP	-1	-0.870	-0.915	56.929	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	178	ASP	-1	-0.777	-0.862	56.513	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	179	THR	0	-0.005	-0.017	56.177	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	LEU	0	-0.020	-0.005	51.744	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.845	0.892	55.559	0.024	0.024	0.000	0.000	0.000	0.000
144	A	182	PRO	0	0.010	0.005	58.296	0.001	0.001	0.000	0.000	0.000	0.000
145	A	183	MET	0	-0.006	0.009	55.548	0.001	0.001	0.000	0.000	0.000	0.000
146	A	184	LEU	0	-0.005	-0.021	53.274	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.015	0.007	57.339	0.001	0.001	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.832	0.907	60.520	0.029	0.029	0.000	0.000	0.000	0.000
149	A	187	LEU	0	-0.021	0.000	55.214	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	THR	0	-0.012	0.002	58.266	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	VAL	0	-0.047	-0.024	60.065	0.001	0.001	0.000	0.000	0.000	0.000
152	A	190	ASP	-1	-0.697	-0.831	62.357	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	191	ALA	0	-0.032	-0.038	64.944	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ASP	-1	-0.831	-0.875	66.548	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	193	GLY	0	-0.034	-0.011	66.663	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	ARG	1	0.731	0.861	67.663	0.013	0.013	0.000	0.000	0.000	0.000
157	A	195	THR	0	0.045	0.016	63.978	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	ALA	0	0.051	0.020	62.304	0.001	0.001	0.000	0.000	0.000	0.000
159	A	197	ASN	0	-0.036	-0.013	64.286	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.083	-0.020	66.476	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	PRO	0	0.032	0.002	69.608	0.000	0.000	0.000	0.000	0.000	0.000
162	A	200	GLY	0	-0.012	-0.020	72.378	0.000	0.000	0.000	0.000	0.000	0.000
163	A	201	PHE	0	-0.045	0.000	62.620	0.001	0.001	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.796	-0.884	67.848	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	203	ALA	0	0.063	0.026	63.306	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	ARG	1	0.806	0.875	63.140	0.011	0.011	0.000	0.000	0.000	0.000
167	A	205	ARG	1	0.789	0.878	64.457	0.012	0.012	0.000	0.000	0.000	0.000
168	A	206	VAL	0	0.022	0.027	59.544	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	ARG	1	0.846	0.918	60.255	0.020	0.020	0.000	0.000	0.000	0.000
170	A	208	GLN	0	-0.021	-0.010	57.222	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	TRP	0	0.077	0.036	54.566	0.000	0.000	0.000	0.000	0.000	0.000
172	A	210	GLY	0	0.047	0.026	55.242	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	211	TYR	0	-0.016	-0.023	48.102	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	212	ASN	0	0.060	0.002	45.659	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	ALA	0	-0.001	0.009	48.655	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	214	ALA	0	0.053	0.014	47.793	0.002	0.002	0.000	0.000	0.000	0.000
177	A	215	ASN	0	-0.016	-0.020	47.007	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	216	ASP	-1	-0.857	-0.934	42.197	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	217	PRO	0	0.009	-0.014	40.132	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	218	GLN	0	-0.016	-0.012	34.760	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	219	ALA	0	0.064	0.039	39.428	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	220	ILE	0	-0.015	0.003	41.854	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	TYR	0	0.049	0.022	43.455	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	222	LEU	0	-0.027	-0.005	38.502	0.000	0.000	0.000	0.000	0.000	0.000
185	A	223	ASN	0	0.023	0.006	40.879	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.006	-0.002	43.162	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	ILE	0	-0.009	-0.017	44.185	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	GLY	0	0.023	0.012	42.669	0.000	0.000	0.000	0.000	0.000	0.000
189	A	227	SER	0	0.003	0.004	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	228	ALA	0	-0.010	-0.003	46.160	0.001	0.001	0.000	0.000	0.000	0.000
191	A	229	GLY	0	-0.026	-0.003	45.838	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	GLY	0	-0.049	-0.008	46.200	0.001	0.001	0.000	0.000	0.000	0.000
193	A	231	VAL	0	-0.029	-0.017	41.716	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	232	PHE	0	0.082	0.024	39.791	0.002	0.002	0.000	0.000	0.000	0.000
195	A	233	GLN	0	0.007	-0.007	35.444	0.000	0.000	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.965	0.973	38.559	0.033	0.033	0.000	0.000	0.000	0.000
197	A	235	ASP	-1	-0.890	-0.936	36.398	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	236	GLY	0	-0.014	-0.001	35.673	0.003	0.003	0.000	0.000	0.000	0.000
199	A	237	LYS	1	0.880	0.948	36.322	0.021	0.021	0.000	0.000	0.000	0.000
200	A	238	PHE	0	0.007	0.004	39.673	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	239	ALA	0	-0.030	-0.032	42.240	0.002	0.002	0.000	0.000	0.000	0.000
202	A	240	PHE	0	0.054	0.030	43.899	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.833	-0.880	46.194	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	242	ASN	0	-0.077	-0.055	46.314	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	243	PRO	0	0.025	-0.003	50.296	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	GLY	0	0.085	0.051	49.222	0.000	0.000	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.043	0.018	47.377	0.000	0.000	0.000	0.000	0.000	0.000
208	A	246	ILE	0	-0.041	-0.021	49.162	0.001	0.001	0.000	0.000	0.000	0.000
209	A	247	GLU	-1	-0.910	-0.960	52.428	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	248	ALA	0	0.009	0.001	48.905	0.000	0.000	0.000	0.000	0.000	0.000
211	A	249	PHE	0	0.016	-0.009	46.681	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	ARG	1	0.862	0.916	52.090	0.021	0.021	0.000	0.000	0.000	0.000
213	A	251	TYR	0	-0.075	-0.065	52.818	0.001	0.001	0.000	0.000	0.000	0.000
214	A	252	LEU	0	0.007	0.007	48.678	0.000	0.000	0.000	0.000	0.000	0.000
215	A	253	VAL	0	0.007	0.000	53.252	0.001	0.001	0.000	0.000	0.000	0.000
216	A	254	GLY	0	0.040	0.036	55.812	0.001	0.001	0.000	0.000	0.000	0.000
217	A	255	LEU	0	-0.023	-0.017	52.967	0.000	0.000	0.000	0.000	0.000	0.000
218	A	256	ILE	0	-0.064	-0.039	52.233	0.000	0.000	0.000	0.000	0.000	0.000
219	A	257	ASN	0	-0.068	-0.044	56.758	0.002	0.002	0.000	0.000	0.000	0.000
220	A	258	ASP	-1	-0.937	-0.958	59.958	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	259	ASP	-1	-0.850	-0.895	59.510	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	260	HIS	0	-0.033	-0.007	59.556	0.000	0.000	0.000	0.000	0.000	0.000
223	A	261	VAL	0	0.014	-0.005	56.199	0.000	0.000	0.000	0.000	0.000	0.000
224	A	262	ALA	0	-0.069	-0.034	53.021	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	263	PRO	0	-0.018	-0.004	52.280	0.001	0.001	0.000	0.000	0.000	0.000
226	A	264	PRO	0	0.034	0.027	54.703	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	ALA	0	0.068	0.024	53.188	0.000	0.000	0.000	0.000	0.000	0.000
228	A	266	SER	0	-0.057	-0.016	52.862	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.909	-0.958	53.512	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	268	THR	0	-0.049	-0.040	49.097	0.000	0.000	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.028	-0.008	48.255	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	270	ASP	-1	-0.960	-0.977	45.701	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	271	ASN	0	-0.018	0.003	46.710	0.001	0.001	0.000	0.000	0.000	0.000
234	A	272	GLY	0	0.026	0.000	43.230	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	273	ASP	-1	-0.830	-0.902	42.063	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	274	PHE	0	-0.018	0.009	44.873	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	SER	0	0.051	-0.006	47.235	0.000	0.000	0.000	0.000	0.000	0.000
238	A	276	ARG	1	0.872	0.935	38.804	0.032	0.032	0.000	0.000	0.000	0.000
239	A	277	ASN	0	0.019	0.003	46.036	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	278	GLN	0	-0.039	-0.010	48.293	0.001	0.001	0.000	0.000	0.000	0.000
241	A	279	PHE	0	-0.013	-0.008	46.456	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	LEU	0	0.004	-0.003	44.589	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	ALA	0	-0.054	-0.015	48.946	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	GLY	0	-0.013	-0.008	51.969	0.001	0.001	0.000	0.000	0.000	0.000
245	A	283	LYS	1	0.907	0.958	53.329	0.017	0.017	0.000	0.000	0.000	0.000
246	A	284	MET	0	-0.027	-0.007	50.543	0.000	0.000	0.000	0.000	0.000	0.000
247	A	285	ALA	0	-0.014	0.010	52.240	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	286	LEU	0	-0.007	-0.008	49.968	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	287	PHE	0	-0.011	-0.014	43.044	0.002	0.002	0.000	0.000	0.000	0.000
250	A	288	GLN	0	-0.006	0.007	44.091	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	289	SER	0	0.011	0.011	40.883	0.002	0.002	0.000	0.000	0.000	0.000
252	A	290	GLY	0	0.101	0.039	37.175	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	291	THR	0	0.055	0.025	33.287	0.004	0.004	0.000	0.000	0.000	0.000
254	A	292	TYR	0	0.019	0.017	34.209	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	SER	0	-0.026	-0.026	35.367	0.005	0.005	0.000	0.000	0.000	0.000
256	A	294	LEU	0	-0.008	0.013	35.522	0.003	0.003	0.000	0.000	0.000	0.000
257	A	295	ALA	0	-0.003	-0.005	35.197	0.003	0.003	0.000	0.000	0.000	0.000
258	A	296	PRO	0	-0.062	-0.038	37.020	0.003	0.003	0.000	0.000	0.000	0.000
259	A	297	VAL	0	0.017	0.018	40.138	0.003	0.003	0.000	0.000	0.000	0.000
260	A	298	ALA	0	-0.012	-0.013	39.814	0.002	0.002	0.000	0.000	0.000	0.000
261	A	299	ARG	1	0.747	0.854	38.864	0.031	0.031	0.000	0.000	0.000	0.000
262	A	300	ASP	-1	-0.791	-0.873	42.054	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	301	ALA	0	-0.023	0.010	45.437	0.002	0.002	0.000	0.000	0.000	0.000
264	A	302	LEU	0	-0.017	-0.017	47.448	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	PHE	0	-0.073	-0.005	49.041	0.000	0.000	0.000	0.000	0.000	0.000
266	A	304	HIS	0	-0.049	-0.057	49.810	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	305	TRP	0	-0.037	-0.031	41.190	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	GLY	0	0.043	0.025	45.451	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	307	VAL	0	-0.035	-0.014	41.241	0.002	0.002	0.000	0.000	0.000	0.000
270	A	308	ALA	0	0.020	0.020	44.408	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	309	MET	0	-0.051	-0.036	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	310	LEU	0	0.003	0.019	42.066	0.003	0.003	0.000	0.000	0.000	0.000
273	A	311	PRO	0	0.027	0.025	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	312	ALA	0	-0.047	-0.034	47.236	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	313	GLY	0	0.073	0.033	48.164	0.002	0.002	0.000	0.000	0.000	0.000
276	A	314	PRO	0	-0.013	-0.006	49.840	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.060	-0.021	46.922	0.000	0.000	0.000	0.000	0.000	0.000
278	A	316	GLY	0	-0.006	-0.006	46.414	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	317	ARG	1	0.800	0.887	44.051	0.054	0.054	0.000	0.000	0.000	0.000
280	A	318	VAL	0	-0.023	0.014	40.827	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	319	SER	0	0.034	0.011	37.769	0.003	0.003	0.000	0.000	0.000	0.000
282	A	320	VAL	0	-0.044	-0.024	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	321	THR	0	-0.024	-0.016	32.350	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	322	ASN	0	-0.054	-0.057	28.450	0.005	0.005	0.000	0.000	0.000	0.000
285	A	323	GLY	0	0.050	0.031	26.821	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	324	ILE	0	-0.057	-0.016	20.956	0.008	0.008	0.000	0.000	0.000	0.000
287	A	325	ALA	0	0.037	0.024	20.289	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	326	ALA	0	-0.032	-0.011	14.868	0.016	0.016	0.000	0.000	0.000	0.000
289	A	327	ALA	0	0.045	0.019	16.107	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.028	0.009	12.275	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	329	ASN	0	-0.024	-0.015	11.254	0.044	0.044	0.000	0.000	0.000	0.000
292	A	330	SER	0	-0.064	-0.069	11.833	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	331	ALA	0	-0.023	-0.007	13.146	0.001	0.001	0.000	0.000	0.000	0.000
294	A	332	SER	0	-0.042	-0.037	7.294	0.043	0.043	0.000	0.000	0.000	0.000
295	A	333	LYS	1	0.957	0.970	6.140	-0.737	-0.737	0.000	0.000	0.000	0.000
296	A	334	HIS	0	0.004	0.001	2.897	-2.621	-0.574	1.449	-0.731	-2.764	-0.004
297	A	335	PRO	0	0.036	0.009	5.084	-0.316	-0.260	-0.001	-0.001	-0.055	0.000
298	A	336	ASP	-1	-0.924	-0.976	5.815	-1.104	-1.104	0.000	0.000	0.000	0.000
299	A	337	ALA	0	0.074	0.038	2.764	-0.648	-0.088	0.339	-0.233	-0.667	0.001
300	A	338	VAL	0	0.039	0.016	4.706	-0.059	0.001	-0.001	-0.009	-0.049	0.000
301	A	339	ARG	1	0.946	0.977	7.279	0.553	0.553	0.000	0.000	0.000	0.000
302	A	340	GLN	0	-0.016	0.003	5.934	0.197	0.197	0.000	0.000	0.000	0.000
303	A	341	VAL	0	0.012	0.008	6.529	0.108	0.108	0.000	0.000	0.000	0.000
304	A	342	LEU	0	0.005	-0.013	9.408	0.138	0.138	0.000	0.000	0.000	0.000
305	A	343	ALA	0	0.007	0.006	12.281	0.074	0.074	0.000	0.000	0.000	0.000
306	A	344	TRP	0	-0.034	-0.007	12.212	0.030	0.030	0.000	0.000	0.000	0.000
307	A	345	MET	0	-0.030	0.001	12.751	0.052	0.052	0.000	0.000	0.000	0.000
308	A	346	GLY	0	0.023	0.026	15.192	0.058	0.058	0.000	0.000	0.000	0.000
309	A	347	SER	0	-0.029	-0.013	17.132	0.035	0.035	0.000	0.000	0.000	0.000
310	A	348	THR	0	0.036	-0.007	19.116	0.001	0.001	0.000	0.000	0.000	0.000
311	A	349	GLU	-1	-0.864	-0.922	18.600	-0.370	-0.370	0.000	0.000	0.000	0.000
312	A	350	GLY	0	0.034	0.013	16.805	0.015	0.015	0.000	0.000	0.000	0.000
313	A	351	ASN	0	0.026	0.011	17.657	0.042	0.042	0.000	0.000	0.000	0.000
314	A	352	SER	0	0.029	-0.006	20.115	0.037	0.037	0.000	0.000	0.000	0.000
315	A	353	TYR	0	-0.099	-0.059	18.947	0.042	0.042	0.000	0.000	0.000	0.000
316	A	354	LEU	0	-0.043	-0.018	18.469	0.022	0.022	0.000	0.000	0.000	0.000
317	A	355	GLY	0	0.043	0.028	22.441	0.019	0.019	0.000	0.000	0.000	0.000
318	A	356	ARG	1	0.862	0.940	21.880	0.218	0.218	0.000	0.000	0.000	0.000
319	A	357	HIS	0	-0.016	-0.017	24.163	0.018	0.018	0.000	0.000	0.000	0.000
320	A	358	GLY	0	0.029	0.017	28.476	0.010	0.010	0.000	0.000	0.000	0.000
321	A	359	ALA	0	-0.031	-0.016	28.400	0.007	0.007	0.000	0.000	0.000	0.000
322	A	360	ALA	0	0.001	0.006	25.353	0.005	0.005	0.000	0.000	0.000	0.000
323	A	361	ILE	0	0.007	0.011	27.296	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	362	PRO	0	-0.026	-0.012	24.071	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	363	ALA	0	0.031	0.020	23.082	0.013	0.013	0.000	0.000	0.000	0.000
326	A	364	VAL	0	-0.013	0.002	20.891	0.003	0.003	0.000	0.000	0.000	0.000
327	A	365	LEU	0	0.001	-0.007	24.173	0.008	0.008	0.000	0.000	0.000	0.000
328	A	366	SER	0	-0.026	-0.051	25.127	0.005	0.005	0.000	0.000	0.000	0.000
329	A	367	ALA	0	-0.025	-0.021	23.676	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	368	GLN	0	-0.055	-0.041	25.781	0.011	0.011	0.000	0.000	0.000	0.000
331	A	369	PRO	0	0.003	0.007	28.680	0.010	0.010	0.000	0.000	0.000	0.000
332	A	370	VAL	0	-0.022	-0.001	26.098	0.007	0.007	0.000	0.000	0.000	0.000
333	A	371	TYR	0	-0.003	0.000	29.185	0.009	0.009	0.000	0.000	0.000	0.000
334	A	372	PHE	0	0.019	-0.010	30.761	0.009	0.009	0.000	0.000	0.000	0.000
335	A	373	ASP	-1	-0.900	-0.932	32.624	-0.106	-0.106	0.000	0.000	0.000	0.000
336	A	374	TYR	0	-0.099	-0.033	31.406	0.010	0.010	0.000	0.000	0.000	0.000
337	A	375	TRP	0	0.003	-0.016	33.269	0.011	0.011	0.000	0.000	0.000	0.000
338	A	376	SER	0	0.034	0.025	36.638	0.005	0.005	0.000	0.000	0.000	0.000
339	A	377	ALA	0	-0.028	-0.003	37.180	0.005	0.005	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.787	0.894	34.321	0.076	0.076	0.000	0.000	0.000	0.000
341	A	379	GLY	0	-0.006	0.006	40.170	0.004	0.004	0.000	0.000	0.000	0.000
342	A	380	VAL	0	-0.048	-0.023	39.668	0.002	0.002	0.000	0.000	0.000	0.000
343	A	381	ASP	-1	-0.797	-0.883	39.598	-0.077	-0.077	0.000	0.000	0.000	0.000
344	A	382	VAL	0	-0.024	-0.014	35.049	0.003	0.003	0.000	0.000	0.000	0.000
345	A	383	THR	0	0.024	-0.021	37.679	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	384	PRO	0	-0.022	-0.007	38.813	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	385	PHE	0	-0.002	0.002	36.250	0.001	0.001	0.000	0.000	0.000	0.000
348	A	386	PHE	0	0.022	0.001	31.087	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	387	ALA	0	0.001	-0.012	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	388	VAL	0	-0.048	-0.015	38.368	0.000	0.000	0.000	0.000	0.000	0.000
351	A	389	LEU	0	0.029	0.022	32.644	0.003	0.003	0.000	0.000	0.000	0.000
352	A	390	ASN	0	-0.046	-0.016	36.602	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	391	GLY	0	-0.001	0.017	38.247	0.001	0.001	0.000	0.000	0.000	0.000
354	A	392	PRO	0	-0.027	-0.017	38.378	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	393	ARG	1	0.862	0.923	33.871	0.092	0.092	0.000	0.000	0.000	0.000
356	A	394	ILE	0	-0.036	-0.005	37.905	0.002	0.002	0.000	0.000	0.000	0.000
357	A	395	ALA	0	0.005	0.002	33.131	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	396	ALA	0	0.023	0.007	32.648	0.005	0.005	0.000	0.000	0.000	0.000
359	A	397	PRO	0	-0.031	0.001	33.423	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.027	0.003	32.142	0.000	0.000	0.000	0.000	0.000	0.000
361	A	399	GLY	0	0.017	0.012	30.758	0.000	0.000	0.000	0.000	0.000	0.000
362	A	400	ALA	0	-0.004	-0.015	31.295	0.004	0.004	0.000	0.000	0.000	0.000
363	A	401	GLY	0	0.035	0.017	32.750	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	402	PHE	0	0.001	0.012	34.645	0.001	0.001	0.000	0.000	0.000	0.000
365	A	403	ALA	0	0.041	0.015	35.073	0.001	0.001	0.000	0.000	0.000	0.000
366	A	404	ALA	0	0.042	0.017	36.986	0.001	0.001	0.000	0.000	0.000	0.000
367	A	405	GLY	0	0.023	0.011	39.425	0.001	0.001	0.000	0.000	0.000	0.000
368	A	406	GLN	0	-0.037	-0.041	39.435	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	407	GLN	0	-0.004	-0.013	40.429	0.001	0.001	0.000	0.000	0.000	0.000
370	A	408	ALA	0	-0.006	0.001	43.065	0.001	0.001	0.000	0.000	0.000	0.000
371	A	409	LEU	0	-0.045	-0.019	43.024	0.000	0.000	0.000	0.000	0.000	0.000
372	A	410	GLU	-1	-0.804	-0.885	43.817	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	411	PRO	0	0.020	0.019	46.968	0.000	0.000	0.000	0.000	0.000	0.000
374	A	412	TYR	0	-0.046	-0.028	49.654	0.000	0.000	0.000	0.000	0.000	0.000
375	A	413	PHE	0	-0.003	-0.020	45.899	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	414	ASP	-1	-0.805	-0.903	49.706	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	415	GLU	-1	-0.842	-0.911	51.796	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	416	MET	0	-0.067	-0.025	50.210	0.000	0.000	0.000	0.000	0.000	0.000
379	A	417	PHE	0	0.002	-0.008	48.778	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	418	LEU	0	-0.037	-0.003	53.852	0.000	0.000	0.000	0.000	0.000	0.000
381	A	419	GLY	0	0.004	0.013	56.889	0.001	0.001	0.000	0.000	0.000	0.000
382	A	420	ARG	1	0.767	0.881	58.351	0.009	0.009	0.000	0.000	0.000	0.000
383	A	421	GLY	0	-0.020	-0.007	58.741	0.000	0.000	0.000	0.000	0.000	0.000
384	A	422	ASP	-1	-0.704	-0.833	59.464	-0.018	-0.018	0.000	0.000	0.000	0.000
385	A	423	VAL	0	0.052	0.030	53.618	0.000	0.000	0.000	0.000	0.000	0.000
386	A	424	THR	0	-0.091	-0.063	54.696	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	425	THR	0	-0.056	-0.031	55.320	0.000	0.000	0.000	0.000	0.000	0.000
388	A	426	THR	0	0.029	0.009	52.809	0.001	0.001	0.000	0.000	0.000	0.000
389	A	427	LEU	0	0.036	0.021	49.325	0.000	0.000	0.000	0.000	0.000	0.000
390	A	428	ARG	1	0.834	0.900	50.577	0.018	0.018	0.000	0.000	0.000	0.000
391	A	429	GLN	0	-0.052	-0.037	51.651	0.000	0.000	0.000	0.000	0.000	0.000
392	A	430	ALA	0	0.046	0.040	48.734	0.001	0.001	0.000	0.000	0.000	0.000
393	A	431	GLN	0	0.022	0.013	46.180	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	432	ALA	0	-0.041	-0.028	46.682	0.000	0.000	0.000	0.000	0.000	0.000
395	A	433	ALA	0	0.001	0.006	47.909	0.001	0.001	0.000	0.000	0.000	0.000
396	A	434	ALA	0	0.015	0.016	43.363	0.001	0.001	0.000	0.000	0.000	0.000
397	A	435	ASN	0	-0.053	-0.045	42.749	0.000	0.000	0.000	0.000	0.000	0.000
398	A	436	ALA	0	-0.041	-0.016	43.235	0.001	0.001	0.000	0.000	0.000	0.000
399	A	437	ALA	0	-0.022	0.006	43.051	0.002	0.002	0.000	0.000	0.000	0.000
400	A	438	THR	0	-0.085	-0.030	37.961	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ILE)