FMO DATABASE

FMODB ID: ZVJQN

Calculation Name: 3HRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HRI

Chain ID: A

ChEMBL ID:

UniProt ID: Q584V0

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	OptH
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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6770123.202088
FMO2-HF: Nuclear repulsion	6605515.22242
FMO2-HF: Total energy	-164607.979667
FMO2-MP2: Total energy	-165086.028289

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:47:MET)

Summations of interaction energy for fragment #1(A:47:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.532	-1.684	0.75	-1.387	-2.211	-0.004

Interaction energy analysis for fragmet #1(A:47:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.041

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	49	GLU	-1	-0.930	-0.966	3.181	-4.286	-2.010	0.070	-1.148	-1.198	-0.003
4	A	50	THR	0	-0.026	-0.027	3.289	-0.022	0.550	0.680	-0.239	-1.013	-0.001
5	A	51	GLU	-1	-0.981	-0.974	5.671	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	52	PRO	0	0.003	0.023	9.326	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	53	VAL	0	0.014	-0.003	12.049	0.009	0.009	0.000	0.000	0.000	0.000
8	A	54	GLN	0	0.022	-0.013	14.265	0.089	0.089	0.000	0.000	0.000	0.000
9	A	55	GLY	0	-0.017	-0.025	16.620	0.024	0.024	0.000	0.000	0.000	0.000
10	A	56	CYS	0	-0.039	0.004	16.576	0.029	0.029	0.000	0.000	0.000	0.000
11	A	57	ARG	1	0.753	0.852	16.318	0.116	0.116	0.000	0.000	0.000	0.000
12	A	58	ASP	-1	-0.831	-0.906	12.290	-0.313	-0.313	0.000	0.000	0.000	0.000
13	A	59	PHE	0	-0.042	-0.059	15.689	0.027	0.027	0.000	0.000	0.000	0.000
14	A	60	PRO	0	0.082	0.052	13.679	0.003	0.003	0.000	0.000	0.000	0.000
15	A	61	PRO	0	0.006	-0.019	15.424	0.015	0.015	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.939	-0.965	15.640	-0.113	-0.113	0.000	0.000	0.000	0.000
17	A	63	THR	0	0.040	0.026	18.100	0.005	0.005	0.000	0.000	0.000	0.000
18	A	64	MET	0	-0.055	-0.042	19.588	0.005	0.005	0.000	0.000	0.000	0.000
19	A	65	ARG	1	0.923	0.972	20.945	0.093	0.093	0.000	0.000	0.000	0.000
20	A	66	LEU	0	0.054	0.036	23.685	0.006	0.006	0.000	0.000	0.000	0.000
21	A	67	ARG	1	0.934	0.985	21.972	0.119	0.119	0.000	0.000	0.000	0.000
22	A	68	LYS	1	0.934	0.966	24.505	0.082	0.082	0.000	0.000	0.000	0.000
23	A	69	TYR	0	0.064	0.043	27.418	0.004	0.004	0.000	0.000	0.000	0.000
24	A	70	LEU	0	0.002	0.000	28.902	0.003	0.003	0.000	0.000	0.000	0.000
25	A	71	PHE	0	-0.019	-0.040	27.374	0.002	0.002	0.000	0.000	0.000	0.000
26	A	72	ASP	-1	-0.892	-0.926	31.113	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	73	VAL	0	0.009	0.012	33.107	0.004	0.004	0.000	0.000	0.000	0.000
28	A	74	PHE	0	-0.005	0.013	31.605	0.002	0.002	0.000	0.000	0.000	0.000
29	A	75	HIS	0	0.081	0.085	31.747	0.005	0.005	0.000	0.000	0.000	0.000
30	A	76	SER	0	-0.066	-0.032	36.445	0.004	0.004	0.000	0.000	0.000	0.000
31	A	77	THR	0	-0.069	-0.046	38.774	0.003	0.003	0.000	0.000	0.000	0.000
32	A	78	ALA	0	0.042	0.013	39.304	0.002	0.002	0.000	0.000	0.000	0.000
33	A	79	ARG	1	0.963	0.997	40.470	0.036	0.036	0.000	0.000	0.000	0.000
34	A	80	LYS	1	0.887	0.956	42.292	0.036	0.036	0.000	0.000	0.000	0.000
35	A	81	PHE	0	-0.008	-0.009	44.195	0.001	0.001	0.000	0.000	0.000	0.000
36	A	82	GLY	0	-0.022	-0.006	45.586	0.001	0.001	0.000	0.000	0.000	0.000
37	A	83	PHE	0	-0.048	-0.040	42.345	0.001	0.001	0.000	0.000	0.000	0.000
38	A	84	GLU	-1	-0.961	-0.974	42.198	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	85	GLU	-1	-0.928	-0.974	33.939	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	86	TYR	0	-0.058	-0.023	37.271	0.001	0.001	0.000	0.000	0.000	0.000
41	A	87	ASP	-1	-0.802	-0.916	31.322	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	88	SER	0	-0.112	-0.069	33.137	0.006	0.006	0.000	0.000	0.000	0.000
43	A	89	PRO	0	0.051	0.030	30.621	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	90	VAL	0	0.016	0.002	25.506	0.002	0.002	0.000	0.000	0.000	0.000
45	A	91	LEU	0	-0.040	-0.008	26.533	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	92	GLU	-1	-0.731	-0.826	29.681	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	93	SER	0	-0.012	-0.011	32.907	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	94	GLU	-1	-0.851	-0.937	34.450	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	95	GLU	-1	-0.907	-0.969	35.634	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	96	LEU	0	-0.046	-0.018	36.633	0.002	0.002	0.000	0.000	0.000	0.000
51	A	97	TYR	0	0.031	-0.005	33.654	0.000	0.000	0.000	0.000	0.000	0.000
52	A	98	ILE	0	0.022	0.034	37.841	0.001	0.001	0.000	0.000	0.000	0.000
53	A	99	ARG	1	0.876	0.945	39.571	0.035	0.035	0.000	0.000	0.000	0.000
54	A	100	LYS	1	0.760	0.887	38.943	0.054	0.054	0.000	0.000	0.000	0.000
55	A	101	ALA	0	-0.049	-0.038	39.232	0.001	0.001	0.000	0.000	0.000	0.000
56	A	102	GLY	0	0.070	0.057	41.340	0.000	0.000	0.000	0.000	0.000	0.000
57	A	103	GLU	-1	-0.914	-0.996	39.350	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	104	GLU	-1	-0.910	-0.929	37.768	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	105	ILE	0	-0.037	-0.023	35.170	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	106	THR	0	0.002	-0.020	33.628	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	107	GLU	-1	-0.937	-0.941	31.819	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	108	GLN	0	-0.040	-0.016	30.423	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	109	MET	0	-0.053	-0.031	28.521	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	110	PHE	0	0.007	0.005	22.113	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	111	ASN	0	0.009	-0.016	26.638	0.006	0.006	0.000	0.000	0.000	0.000
66	A	112	PHE	0	-0.008	-0.017	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	113	ILE	0	-0.002	0.017	28.721	0.005	0.005	0.000	0.000	0.000	0.000
68	A	114	THR	0	0.044	0.027	29.490	0.001	0.001	0.000	0.000	0.000	0.000
69	A	115	LYS	1	0.832	0.891	31.604	0.034	0.034	0.000	0.000	0.000	0.000
70	A	116	GLY	0	0.055	0.056	33.549	0.003	0.003	0.000	0.000	0.000	0.000
71	A	117	GLY	0	0.015	-0.005	35.143	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	118	HIS	0	-0.041	-0.030	35.318	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	119	ARG	1	1.003	1.009	33.187	0.048	0.048	0.000	0.000	0.000	0.000
74	A	120	VAL	0	-0.041	-0.022	29.638	0.003	0.003	0.000	0.000	0.000	0.000
75	A	121	ALA	0	0.064	0.026	29.187	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	122	LEU	0	-0.048	-0.016	23.296	0.004	0.004	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.824	0.938	27.936	0.077	0.077	0.000	0.000	0.000	0.000
78	A	124	PRO	0	0.052	0.037	29.119	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	125	GLU	-1	-0.867	-0.948	30.901	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	126	MET	0	0.017	0.023	33.271	0.000	0.000	0.000	0.000	0.000	0.000
81	A	127	THR	0	0.029	0.017	34.946	0.001	0.001	0.000	0.000	0.000	0.000
82	A	128	PRO	0	-0.004	-0.009	36.658	0.003	0.003	0.000	0.000	0.000	0.000
83	A	129	SER	0	0.007	-0.033	35.452	0.001	0.001	0.000	0.000	0.000	0.000
84	A	130	LEU	0	-0.024	0.013	37.802	0.003	0.003	0.000	0.000	0.000	0.000
85	A	131	ALA	0	0.039	0.020	40.240	0.003	0.003	0.000	0.000	0.000	0.000
86	A	132	ARG	1	0.874	0.925	36.388	0.047	0.047	0.000	0.000	0.000	0.000
87	A	133	GLN	0	-0.054	-0.032	37.830	0.005	0.005	0.000	0.000	0.000	0.000
88	A	134	LEU	0	-0.018	-0.018	42.087	0.003	0.003	0.000	0.000	0.000	0.000
89	A	135	LEU	0	-0.037	-0.028	45.199	0.002	0.002	0.000	0.000	0.000	0.000
90	A	136	ALA	0	-0.044	-0.010	43.906	0.002	0.002	0.000	0.000	0.000	0.000
91	A	137	LYS	1	0.944	0.982	44.327	0.031	0.031	0.000	0.000	0.000	0.000
92	A	138	GLY	0	0.055	0.043	47.797	0.002	0.002	0.000	0.000	0.000	0.000
93	A	139	ARG	1	0.857	0.895	50.874	0.022	0.022	0.000	0.000	0.000	0.000
94	A	140	SER	0	-0.067	-0.019	50.555	0.001	0.001	0.000	0.000	0.000	0.000
95	A	141	LEU	0	0.007	0.017	47.664	0.000	0.000	0.000	0.000	0.000	0.000
96	A	142	LEU	0	0.026	0.020	49.705	0.001	0.001	0.000	0.000	0.000	0.000
97	A	143	LEU	0	-0.047	0.000	50.873	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	144	PRO	0	0.001	-0.020	51.690	0.001	0.001	0.000	0.000	0.000	0.000
99	A	145	ALA	0	0.023	0.016	47.239	0.000	0.000	0.000	0.000	0.000	0.000
100	A	146	LYS	1	0.842	0.929	46.122	0.030	0.030	0.000	0.000	0.000	0.000
101	A	147	TRP	0	0.009	0.017	41.088	0.000	0.000	0.000	0.000	0.000	0.000
102	A	148	TYR	0	-0.020	-0.070	35.745	0.000	0.000	0.000	0.000	0.000	0.000
103	A	149	SER	0	0.056	0.026	34.169	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	150	ILE	0	-0.005	-0.011	30.131	0.000	0.000	0.000	0.000	0.000	0.000
105	A	151	PRO	0	0.021	0.023	29.872	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	152	GLN	0	0.005	-0.004	21.344	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	153	CYS	0	-0.044	-0.009	26.934	0.008	0.008	0.000	0.000	0.000	0.000
108	A	154	TRP	0	0.020	-0.015	19.708	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	155	ARG	1	0.942	0.970	26.006	0.093	0.093	0.000	0.000	0.000	0.000
110	A	156	TYR	0	-0.039	-0.010	22.671	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	157	GLU	-1	-0.875	-0.942	25.488	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	158	ALA	0	-0.026	-0.012	24.783	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	159	ILE	0	0.005	0.002	20.140	0.004	0.004	0.000	0.000	0.000	0.000
114	A	160	THR	0	-0.008	-0.002	21.716	0.011	0.011	0.000	0.000	0.000	0.000
115	A	161	ARG	1	0.902	0.945	24.237	0.117	0.117	0.000	0.000	0.000	0.000
116	A	162	GLY	0	0.038	0.024	27.857	0.003	0.003	0.000	0.000	0.000	0.000
117	A	163	ARG	1	0.953	0.973	27.032	0.081	0.081	0.000	0.000	0.000	0.000
118	A	164	ARG	1	1.016	0.982	22.372	0.118	0.118	0.000	0.000	0.000	0.000
119	A	165	ARG	1	0.918	0.985	19.326	0.199	0.199	0.000	0.000	0.000	0.000
120	A	166	GLU	-1	-0.785	-0.856	20.762	-0.150	-0.150	0.000	0.000	0.000	0.000
121	A	167	HIS	0	-0.064	-0.028	23.628	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	168	TYR	0	-0.009	-0.010	22.266	0.001	0.001	0.000	0.000	0.000	0.000
123	A	169	GLN	0	-0.036	-0.031	27.782	0.001	0.001	0.000	0.000	0.000	0.000
124	A	170	TRP	0	0.033	0.023	31.554	0.001	0.001	0.000	0.000	0.000	0.000
125	A	171	ASN	0	0.001	-0.004	34.557	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	172	MET	0	-0.001	0.010	37.082	0.000	0.000	0.000	0.000	0.000	0.000
127	A	173	ASP	-1	-0.797	-0.885	40.592	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	174	ILE	0	-0.016	0.008	43.557	0.001	0.001	0.000	0.000	0.000	0.000
129	A	175	ILE	0	0.003	-0.012	46.078	0.000	0.000	0.000	0.000	0.000	0.000
130	A	176	GLY	0	0.019	-0.012	49.003	0.001	0.001	0.000	0.000	0.000	0.000
131	A	177	VAL	0	0.002	0.008	52.322	0.001	0.001	0.000	0.000	0.000	0.000
132	A	178	LYS	1	0.946	0.956	53.870	0.023	0.023	0.000	0.000	0.000	0.000
133	A	179	SER	0	0.025	0.034	56.478	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	180	VAL	0	0.108	0.046	54.569	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	181	SER	0	0.027	0.005	54.234	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	182	SER	0	-0.051	-0.021	50.245	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	183	GLU	-1	-0.750	-0.899	49.418	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	184	VAL	0	0.001	0.014	49.443	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	185	GLU	-1	-0.830	-0.926	48.807	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	186	LEU	0	-0.011	0.005	43.999	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	187	VAL	0	0.011	0.006	44.862	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	188	CYS	0	-0.003	0.006	45.649	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	189	ALA	0	-0.023	0.015	42.857	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	190	ALA	0	0.012	0.006	41.170	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	191	CYS	0	0.003	0.001	41.261	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	192	THR	0	0.010	-0.017	42.699	0.000	0.000	0.000	0.000	0.000	0.000
147	A	193	ALA	0	-0.022	-0.004	37.843	0.000	0.000	0.000	0.000	0.000	0.000
148	A	194	MET	0	-0.058	-0.033	38.600	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	195	GLN	0	0.021	0.014	39.704	0.000	0.000	0.000	0.000	0.000	0.000
150	A	196	SER	0	-0.084	-0.048	38.801	0.001	0.001	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.084	-0.041	33.563	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	198	GLY	0	0.022	0.017	36.351	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	199	LEU	0	-0.055	-0.010	37.309	0.001	0.001	0.000	0.000	0.000	0.000
154	A	200	SER	0	-0.015	-0.021	40.718	0.002	0.002	0.000	0.000	0.000	0.000
155	A	201	SER	0	0.026	-0.017	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	202	LYS	1	0.908	0.967	43.945	0.036	0.036	0.000	0.000	0.000	0.000
157	A	203	ASP	-1	-0.857	-0.924	40.774	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.021	-0.010	39.880	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	205	GLY	0	0.046	0.018	43.005	0.002	0.002	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.065	-0.039	43.990	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	207	LYS	1	0.945	0.991	44.193	0.043	0.043	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.019	-0.011	47.771	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	209	ASN	0	0.021	0.003	50.226	0.002	0.002	0.000	0.000	0.000	0.000
164	A	210	SER	0	0.044	-0.003	51.889	0.000	0.000	0.000	0.000	0.000	0.000
165	A	211	ARG	1	0.935	0.980	51.082	0.032	0.032	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.849	0.920	53.519	0.026	0.026	0.000	0.000	0.000	0.000
167	A	213	ILE	0	0.022	0.032	55.500	0.001	0.001	0.000	0.000	0.000	0.000
168	A	214	LEU	0	0.016	0.011	53.811	0.001	0.001	0.000	0.000	0.000	0.000
169	A	215	GLN	0	-0.032	-0.029	56.549	0.001	0.001	0.000	0.000	0.000	0.000
170	A	216	THR	0	-0.042	-0.035	58.051	0.001	0.001	0.000	0.000	0.000	0.000
171	A	217	VAL	0	0.001	0.011	59.980	0.001	0.001	0.000	0.000	0.000	0.000
172	A	218	VAL	0	-0.086	-0.030	58.441	0.000	0.000	0.000	0.000	0.000	0.000
173	A	219	GLU	-1	-0.781	-0.873	61.664	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	220	GLN	0	-0.094	-0.071	65.197	0.001	0.001	0.000	0.000	0.000	0.000
175	A	221	ALA	0	-0.065	-0.029	66.700	0.001	0.001	0.000	0.000	0.000	0.000
176	A	222	GLY	0	-0.061	-0.021	67.768	0.000	0.000	0.000	0.000	0.000	0.000
177	A	223	VAL	0	-0.004	0.010	64.840	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	SER	0	0.015	-0.002	62.465	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	ALA	0	0.012	0.006	57.164	0.000	0.000	0.000	0.000	0.000	0.000
180	A	226	ASP	-1	-0.796	-0.885	55.699	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	227	LYS	1	0.757	0.866	50.965	0.028	0.028	0.000	0.000	0.000	0.000
182	A	228	PHE	0	0.094	0.030	52.850	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	229	ALA	0	0.005	-0.004	50.027	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	230	PRO	0	-0.023	-0.025	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	231	VAL	0	0.029	0.029	46.923	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	232	CYS	0	-0.002	0.005	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	233	VAL	0	-0.033	-0.011	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	234	ILE	0	0.050	0.024	43.252	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	235	VAL	0	-0.005	0.019	43.778	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	236	ASP	-1	-0.828	-0.910	45.411	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	237	LYS	1	0.769	0.885	38.455	0.055	0.055	0.000	0.000	0.000	0.000
192	A	238	MET	0	-0.005	-0.002	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	239	GLU	-1	-0.742	-0.911	41.440	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	240	LYS	1	0.742	0.879	41.675	0.041	0.041	0.000	0.000	0.000	0.000
195	A	241	LEU	0	-0.039	0.004	43.306	0.000	0.000	0.000	0.000	0.000	0.000
196	A	242	PRO	0	0.064	0.033	46.683	0.000	0.000	0.000	0.000	0.000	0.000
197	A	243	ARG	1	0.881	0.889	49.296	0.035	0.035	0.000	0.000	0.000	0.000
198	A	244	GLU	-1	-0.960	-0.975	52.362	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	245	GLU	-1	-0.800	-0.873	47.527	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	246	VAL	0	0.015	0.004	50.238	0.000	0.000	0.000	0.000	0.000	0.000
201	A	247	VAL	0	0.055	0.019	52.440	0.000	0.000	0.000	0.000	0.000	0.000
202	A	248	ALA	0	0.010	0.007	53.504	0.001	0.001	0.000	0.000	0.000	0.000
203	A	249	GLN	0	-0.069	-0.043	48.508	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	250	LEU	0	-0.035	-0.015	53.124	0.000	0.000	0.000	0.000	0.000	0.000
205	A	251	ALA	0	0.032	0.017	55.766	0.001	0.001	0.000	0.000	0.000	0.000
206	A	252	ALA	0	-0.032	-0.014	55.421	0.001	0.001	0.000	0.000	0.000	0.000
207	A	253	ILE	0	-0.082	-0.032	54.469	0.000	0.000	0.000	0.000	0.000	0.000
208	A	254	GLY	0	0.021	0.011	57.868	0.001	0.001	0.000	0.000	0.000	0.000
209	A	255	LEU	0	-0.055	-0.017	58.047	0.001	0.001	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.845	-0.941	61.984	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	257	SER	0	-0.013	-0.023	62.704	0.000	0.000	0.000	0.000	0.000	0.000
212	A	258	ASN	0	0.028	0.011	63.075	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	259	VAL	0	0.050	0.028	61.434	0.000	0.000	0.000	0.000	0.000	0.000
214	A	260	VAL	0	-0.011	-0.003	57.750	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	261	ASP	-1	-0.869	-0.942	59.091	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	262	ALA	0	-0.057	0.003	60.544	0.000	0.000	0.000	0.000	0.000	0.000
217	A	263	ILE	0	0.033	0.011	55.371	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	264	THR	0	-0.002	-0.008	55.597	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	265	SER	0	-0.028	-0.028	55.940	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	266	THR	0	-0.075	-0.052	57.623	0.000	0.000	0.000	0.000	0.000	0.000
221	A	267	LEU	0	0.028	0.010	52.014	0.000	0.000	0.000	0.000	0.000	0.000
222	A	268	SER	0	-0.021	-0.018	53.247	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	269	LEU	0	-0.030	0.006	54.639	0.000	0.000	0.000	0.000	0.000	0.000
224	A	270	LYS	1	0.845	0.912	51.059	0.031	0.031	0.000	0.000	0.000	0.000
225	A	271	THR	0	0.018	0.008	56.130	0.000	0.000	0.000	0.000	0.000	0.000
226	A	272	ILE	0	0.057	0.018	57.367	0.000	0.000	0.000	0.000	0.000	0.000
227	A	273	ASP	-1	-0.894	-0.945	60.034	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	274	GLU	-1	-0.879	-0.935	60.887	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	275	ILE	0	-0.027	-0.010	57.814	0.000	0.000	0.000	0.000	0.000	0.000
230	A	276	ALA	0	0.009	-0.002	61.553	0.000	0.000	0.000	0.000	0.000	0.000
231	A	277	GLN	0	-0.082	-0.018	64.752	0.000	0.000	0.000	0.000	0.000	0.000
232	A	278	ARG	1	0.846	0.902	61.996	0.023	0.023	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.013	0.014	61.105	0.000	0.000	0.000	0.000	0.000	0.000
234	A	280	GLY	0	0.018	0.019	65.250	0.001	0.001	0.000	0.000	0.000	0.000
235	A	281	GLU	-1	-0.843	-0.937	65.672	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	282	GLU	-1	-0.950	-0.984	66.358	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	283	HIS	0	0.018	0.019	62.502	0.000	0.000	0.000	0.000	0.000	0.000
238	A	284	GLU	-1	-0.862	-0.948	61.271	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	285	ALA	0	-0.020	0.004	59.029	0.000	0.000	0.000	0.000	0.000	0.000
240	A	286	VAL	0	0.005	-0.006	59.121	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	287	ARG	1	0.770	0.885	61.419	0.019	0.019	0.000	0.000	0.000	0.000
242	A	288	GLU	-1	-0.845	-0.917	57.437	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.008	0.007	54.522	0.000	0.000	0.000	0.000	0.000	0.000
244	A	290	ARG	1	0.969	0.980	57.689	0.021	0.021	0.000	0.000	0.000	0.000
245	A	291	ASP	-1	-0.833	-0.906	59.438	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	292	PHE	0	-0.045	-0.038	50.333	0.000	0.000	0.000	0.000	0.000	0.000
247	A	293	ILE	0	-0.029	-0.016	55.455	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	294	THR	0	0.030	0.015	56.775	0.000	0.000	0.000	0.000	0.000	0.000
249	A	295	GLN	0	-0.056	-0.026	56.208	0.000	0.000	0.000	0.000	0.000	0.000
250	A	296	ILE	0	0.020	-0.002	50.467	0.000	0.000	0.000	0.000	0.000	0.000
251	A	297	GLU	-1	-0.965	-0.985	53.773	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	298	ALA	0	-0.055	-0.014	56.341	0.000	0.000	0.000	0.000	0.000	0.000
253	A	299	TYR	0	-0.081	-0.052	48.474	0.000	0.000	0.000	0.000	0.000	0.000
254	A	300	GLY	0	0.014	0.017	52.905	0.000	0.000	0.000	0.000	0.000	0.000
255	A	301	PHE	0	-0.032	-0.032	46.448	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	302	GLY	0	0.049	0.019	51.114	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	303	ASP	-1	-0.886	-0.931	51.727	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	304	TRP	0	-0.101	-0.049	43.062	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	305	VAL	0	-0.050	-0.009	48.586	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	306	ILE	0	0.015	0.011	49.383	0.001	0.001	0.000	0.000	0.000	0.000
261	A	307	PHE	0	0.012	0.004	51.191	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	308	ASP	-1	-0.815	-0.888	49.808	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	309	ALA	0	0.034	0.022	51.001	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	310	SER	0	-0.083	-0.053	49.338	0.000	0.000	0.000	0.000	0.000	0.000
265	A	311	VAL	0	-0.002	0.014	45.543	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	312	VAL	0	0.024	0.005	46.150	0.001	0.001	0.000	0.000	0.000	0.000
267	A	313	ARG	1	0.885	0.949	39.354	0.051	0.051	0.000	0.000	0.000	0.000
268	A	314	GLY	0	0.019	0.011	43.212	0.000	0.000	0.000	0.000	0.000	0.000
269	A	315	LEU	0	0.040	0.014	43.990	0.001	0.001	0.000	0.000	0.000	0.000
270	A	316	ALA	0	-0.014	-0.018	46.616	0.002	0.002	0.000	0.000	0.000	0.000
271	A	317	TYR	0	-0.003	-0.015	41.487	0.001	0.001	0.000	0.000	0.000	0.000
272	A	318	TYR	0	0.020	0.030	42.561	0.000	0.000	0.000	0.000	0.000	0.000
273	A	319	THR	0	-0.067	-0.043	48.185	0.001	0.001	0.000	0.000	0.000	0.000
274	A	320	GLY	0	-0.006	-0.011	51.303	0.001	0.001	0.000	0.000	0.000	0.000
275	A	321	ILE	0	0.018	0.021	50.190	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	322	VAL	0	-0.021	-0.003	46.718	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	323	PHE	0	0.010	-0.012	43.694	0.001	0.001	0.000	0.000	0.000	0.000
278	A	324	GLU	-1	-0.921	-0.968	41.500	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	325	GLY	0	0.007	-0.004	41.212	0.002	0.002	0.000	0.000	0.000	0.000
280	A	326	PHE	0	-0.065	-0.051	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	327	ASP	-1	-0.734	-0.871	38.901	-0.048	-0.048	0.000	0.000	0.000	0.000
282	A	328	ARG	1	0.829	0.909	41.031	0.035	0.035	0.000	0.000	0.000	0.000
283	A	329	ASP	-1	-0.895	-0.942	41.125	-0.037	-0.037	0.000	0.000	0.000	0.000
284	A	330	GLY	0	-0.049	-0.015	42.056	0.000	0.000	0.000	0.000	0.000	0.000
285	A	331	ASN	0	-0.033	-0.021	36.934	0.000	0.000	0.000	0.000	0.000	0.000
286	A	332	PHE	0	-0.088	-0.043	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	333	ARG	1	0.799	0.889	31.187	0.075	0.075	0.000	0.000	0.000	0.000
288	A	334	ALA	0	0.027	0.015	36.744	0.000	0.000	0.000	0.000	0.000	0.000
289	A	335	LEU	0	-0.035	-0.004	36.187	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	336	CYS	0	-0.047	-0.016	36.093	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	337	GLY	0	0.030	0.021	38.515	0.002	0.002	0.000	0.000	0.000	0.000
292	A	338	GLY	0	0.018	-0.003	40.548	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	339	GLY	0	0.020	0.020	43.223	0.001	0.001	0.000	0.000	0.000	0.000
294	A	340	ARG	1	0.785	0.899	46.449	0.028	0.028	0.000	0.000	0.000	0.000
295	A	341	TYR	0	-0.029	-0.064	43.008	0.000	0.000	0.000	0.000	0.000	0.000
296	A	342	ASP	-1	-0.786	-0.901	48.634	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	343	ASN	0	-0.037	-0.017	50.273	0.001	0.001	0.000	0.000	0.000	0.000
298	A	344	LEU	0	0.022	0.045	43.251	0.000	0.000	0.000	0.000	0.000	0.000
299	A	345	LEU	0	0.045	0.004	46.265	0.000	0.000	0.000	0.000	0.000	0.000
300	A	346	THR	0	0.004	-0.003	48.244	0.000	0.000	0.000	0.000	0.000	0.000
301	A	347	THR	0	0.015	0.019	45.212	0.000	0.000	0.000	0.000	0.000	0.000
302	A	348	TYR	0	-0.051	-0.029	40.694	0.000	0.000	0.000	0.000	0.000	0.000
303	A	349	GLY	0	-0.007	-0.003	46.297	0.000	0.000	0.000	0.000	0.000	0.000
304	A	350	SER	0	-0.058	-0.017	49.739	0.002	0.002	0.000	0.000	0.000	0.000
305	A	351	PRO	0	0.011	0.008	51.374	0.000	0.000	0.000	0.000	0.000	0.000
306	A	352	THR	0	-0.037	-0.017	54.393	0.001	0.001	0.000	0.000	0.000	0.000
307	A	353	ALA	0	0.039	0.000	53.293	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	354	VAL	0	-0.007	-0.007	51.015	0.001	0.001	0.000	0.000	0.000	0.000
309	A	355	PRO	0	-0.067	-0.007	51.072	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	356	CYS	0	-0.031	-0.026	47.031	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	357	VAL	0	0.035	0.035	47.191	0.000	0.000	0.000	0.000	0.000	0.000
312	A	358	GLY	0	0.066	0.031	43.202	0.000	0.000	0.000	0.000	0.000	0.000
313	A	359	PHE	0	-0.038	-0.017	39.108	0.001	0.001	0.000	0.000	0.000	0.000
314	A	360	GLY	0	-0.025	0.007	37.021	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	361	PHE	0	-0.016	-0.032	34.602	0.001	0.001	0.000	0.000	0.000	0.000
316	A	362	GLY	0	0.000	0.005	31.890	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	363	ASP	-1	-0.690	-0.866	26.357	-0.100	-0.100	0.000	0.000	0.000	0.000
318	A	364	CYS	0	-0.071	-0.031	26.326	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	365	VAL	0	0.023	0.004	28.627	0.001	0.001	0.000	0.000	0.000	0.000
320	A	366	ILE	0	0.035	0.019	31.832	0.002	0.002	0.000	0.000	0.000	0.000
321	A	367	VAL	0	0.016	0.019	26.582	0.003	0.003	0.000	0.000	0.000	0.000
322	A	368	GLU	-1	-0.872	-0.927	28.629	-0.079	-0.079	0.000	0.000	0.000	0.000
323	A	369	LEU	0	0.052	0.033	30.466	0.003	0.003	0.000	0.000	0.000	0.000
324	A	370	LEU	0	0.015	0.007	31.807	0.002	0.002	0.000	0.000	0.000	0.000
325	A	371	ASN	0	-0.024	-0.013	28.211	0.002	0.002	0.000	0.000	0.000	0.000
326	A	372	GLU	-1	-0.865	-0.905	30.902	-0.046	-0.046	0.000	0.000	0.000	0.000
327	A	373	LYS	1	0.791	0.869	33.627	0.047	0.047	0.000	0.000	0.000	0.000
328	A	374	LYS	1	0.911	0.957	32.920	0.044	0.044	0.000	0.000	0.000	0.000
329	A	375	LEU	0	-0.005	-0.009	33.680	0.001	0.001	0.000	0.000	0.000	0.000
330	A	376	LEU	0	-0.052	-0.008	27.201	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	377	PRO	0	-0.017	0.003	29.354	0.001	0.001	0.000	0.000	0.000	0.000
332	A	378	GLU	-1	-0.930	-0.964	26.774	-0.061	-0.061	0.000	0.000	0.000	0.000
333	A	379	LEU	0	-0.055	-0.024	26.057	0.002	0.002	0.000	0.000	0.000	0.000
334	A	380	HIS	0	0.027	0.002	24.478	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	381	HIS	0	-0.062	-0.035	22.479	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	382	VAL	0	0.042	0.018	24.515	0.003	0.003	0.000	0.000	0.000	0.000
337	A	383	VAL	0	-0.040	-0.019	26.153	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	384	ASP	-1	-0.856	-0.911	29.030	-0.033	-0.033	0.000	0.000	0.000	0.000
339	A	385	ASP	-1	-0.737	-0.868	31.540	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	386	LEU	0	0.000	0.037	26.836	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	387	VAL	0	-0.006	-0.021	30.077	0.003	0.003	0.000	0.000	0.000	0.000
342	A	388	ILE	0	-0.009	-0.023	30.047	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	389	PRO	0	0.032	0.012	30.260	0.002	0.002	0.000	0.000	0.000	0.000
344	A	390	PHE	0	-0.024	-0.003	32.530	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	391	ASP	-1	-0.871	-0.948	32.702	0.000	0.000	0.000	0.000	0.000	0.000
346	A	392	GLU	-1	-0.804	-0.919	29.125	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	393	THR	0	-0.060	-0.025	32.381	0.000	0.000	0.000	0.000	0.000	0.000
348	A	394	MET	0	0.020	0.016	35.417	0.000	0.000	0.000	0.000	0.000	0.000
349	A	395	ARG	1	0.796	0.898	27.627	0.009	0.009	0.000	0.000	0.000	0.000
350	A	396	PRO	0	0.031	0.005	33.394	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	397	HIS	0	0.007	0.015	35.700	0.000	0.000	0.000	0.000	0.000	0.000
352	A	398	ALA	0	0.044	0.021	33.134	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	399	LEU	0	-0.011	-0.006	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	400	SER	0	-0.061	-0.039	33.738	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	401	ILE	0	0.025	0.001	36.307	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	402	LEU	0	-0.019	-0.003	29.173	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	403	ARG	1	0.856	0.936	33.859	0.012	0.012	0.000	0.000	0.000	0.000
358	A	404	ARG	1	1.010	1.004	35.609	0.010	0.010	0.000	0.000	0.000	0.000
359	A	405	LEU	0	-0.030	-0.005	34.715	0.000	0.000	0.000	0.000	0.000	0.000
360	A	406	ARG	1	0.876	0.925	27.524	0.030	0.030	0.000	0.000	0.000	0.000
361	A	407	ASP	-1	-0.861	-0.927	34.786	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	408	ALA	0	-0.087	-0.037	38.064	0.000	0.000	0.000	0.000	0.000	0.000
363	A	409	GLY	0	-0.001	0.004	37.177	0.000	0.000	0.000	0.000	0.000	0.000
364	A	410	ARG	1	0.754	0.862	35.105	0.024	0.024	0.000	0.000	0.000	0.000
365	A	411	SER	0	0.005	0.006	29.730	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	412	ALA	0	0.034	0.006	30.508	0.000	0.000	0.000	0.000	0.000	0.000
367	A	413	ASP	-1	-0.813	-0.916	24.254	-0.050	-0.050	0.000	0.000	0.000	0.000
368	A	414	ILE	0	-0.044	-0.022	26.217	0.005	0.005	0.000	0.000	0.000	0.000
369	A	415	VAL	0	-0.022	-0.002	25.394	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	416	PHE	0	0.007	0.018	22.241	0.005	0.005	0.000	0.000	0.000	0.000
371	A	417	ASP	-1	-0.867	-0.926	20.508	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	418	LYS	1	0.916	0.956	23.810	0.003	0.003	0.000	0.000	0.000	0.000
373	A	419	LYS	1	0.953	0.976	21.090	0.029	0.029	0.000	0.000	0.000	0.000
374	A	420	LYS	1	0.983	0.994	26.822	0.006	0.006	0.000	0.000	0.000	0.000
375	A	421	VAL	0	0.068	0.020	28.999	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	422	VAL	0	0.053	0.022	29.534	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	423	GLN	0	0.034	0.016	22.550	0.001	0.001	0.000	0.000	0.000	0.000
378	A	424	ALA	0	-0.026	-0.008	25.936	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	425	PHE	0	0.018	-0.014	27.828	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	426	ASN	0	0.018	0.019	25.177	0.000	0.000	0.000	0.000	0.000	0.000
381	A	427	TYR	0	-0.096	-0.027	21.107	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	428	ALA	0	0.073	-0.005	24.656	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	429	ASP	-1	-0.923	-0.961	27.132	-0.041	-0.041	0.000	0.000	0.000	0.000
384	A	430	ARG	1	0.866	0.922	19.836	0.051	0.051	0.000	0.000	0.000	0.000
385	A	431	ILE	0	-0.069	-0.024	21.528	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	432	GLY	0	0.043	0.027	23.705	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	433	ALA	0	-0.022	-0.004	27.064	0.003	0.003	0.000	0.000	0.000	0.000
388	A	434	LEU	0	0.061	0.053	29.766	0.002	0.002	0.000	0.000	0.000	0.000
389	A	435	ARG	1	0.882	0.946	33.053	0.025	0.025	0.000	0.000	0.000	0.000
390	A	436	ALA	0	0.024	0.026	32.480	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	437	VAL	0	0.000	-0.012	33.713	0.002	0.002	0.000	0.000	0.000	0.000
392	A	438	LEU	0	-0.053	-0.026	34.927	0.000	0.000	0.000	0.000	0.000	0.000
393	A	439	VAL	0	0.030	0.019	35.833	0.001	0.001	0.000	0.000	0.000	0.000
394	A	440	ALA	0	0.023	-0.005	37.317	0.001	0.001	0.000	0.000	0.000	0.000
395	A	441	PRO	0	0.042	0.030	39.676	0.000	0.000	0.000	0.000	0.000	0.000
396	A	442	ASP	-1	-0.858	-0.919	42.405	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	443	GLU	-1	-0.896	-0.934	42.796	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	444	TRP	0	0.088	0.045	40.508	0.000	0.000	0.000	0.000	0.000	0.000
399	A	445	ALA	0	-0.030	-0.020	43.910	0.000	0.000	0.000	0.000	0.000	0.000
400	A	446	ARG	1	0.824	0.896	46.505	0.005	0.005	0.000	0.000	0.000	0.000
401	A	447	GLY	0	-0.005	0.010	46.695	0.000	0.000	0.000	0.000	0.000	0.000
402	A	448	GLU	-1	-0.911	-0.967	45.246	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	449	VAL	0	-0.047	-0.025	39.771	0.000	0.000	0.000	0.000	0.000	0.000
404	A	450	ARG	1	0.819	0.900	39.080	0.009	0.009	0.000	0.000	0.000	0.000
405	A	451	VAL	0	0.012	0.004	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	452	LYS	1	0.901	0.954	36.393	0.015	0.015	0.000	0.000	0.000	0.000
407	A	453	MET	0	0.031	0.020	36.079	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	454	LEU	0	-0.025	-0.001	30.809	0.001	0.001	0.000	0.000	0.000	0.000
409	A	455	ARG	1	0.895	0.947	34.480	0.025	0.025	0.000	0.000	0.000	0.000
410	A	468	GLY	0	0.002	-0.040	40.709	0.000	0.000	0.000	0.000	0.000	0.000
411	A	469	ILE	0	-0.036	-0.022	41.577	0.000	0.000	0.000	0.000	0.000	0.000
412	A	470	VAL	0	-0.008	0.016	43.249	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	471	LEU	0	-0.016	-0.004	42.708	0.000	0.000	0.000	0.000	0.000	0.000
414	A	472	PRO	0	0.115	0.078	44.796	0.000	0.000	0.000	0.000	0.000	0.000
415	A	473	VAL	0	-0.097	-0.055	42.047	0.000	0.000	0.000	0.000	0.000	0.000
416	A	474	ASP	-1	-0.935	-0.963	44.612	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:MET)