FMO DATABASE

FMODB ID: R8ZJ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6772345.073147
FMO2-HF: Nuclear repulsion	6607734.730203
FMO2-HF: Total energy	-164610.342944
FMO2-MP2: Total energy	-165088.350865

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.
-8.478	-3.979	1.053	-2.262	-3.29	-0.01

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 : -0.027 / q_NPA : -0.014

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	-0.928	-0.969	2.805	-6.998	-3.506	0.325	-1.948	-1.869	-0.007
4	A	50	THR	0	-0.024	-0.021	2.487	-0.592	0.305	0.729	-0.311	-1.315	-0.003
5	A	51	GLU	-1	-0.987	-0.977	5.364	-0.399	-0.289	-0.001	-0.003	-0.106	0.000
6	A	52	PRO	0	0.013	0.024	8.912	-0.187	-0.187	0.000	0.000	0.000	0.000
7	A	53	VAL	0	0.013	-0.005	11.775	0.054	0.054	0.000	0.000	0.000	0.000
8	A	54	GLN	0	0.030	-0.008	13.964	0.172	0.172	0.000	0.000	0.000	0.000
9	A	55	GLY	0	-0.034	-0.024	16.186	0.042	0.042	0.000	0.000	0.000	0.000
10	A	56	CYS	0	-0.039	0.004	16.256	0.064	0.064	0.000	0.000	0.000	0.000
11	A	57	ARG	1	0.728	0.829	15.904	0.290	0.290	0.000	0.000	0.000	0.000
12	A	58	ASP	-1	-0.831	-0.911	11.385	-0.876	-0.876	0.000	0.000	0.000	0.000
13	A	59	PHE	0	-0.034	-0.052	14.592	0.081	0.081	0.000	0.000	0.000	0.000
14	A	60	PRO	0	0.069	0.047	12.887	0.016	0.016	0.000	0.000	0.000	0.000
15	A	61	PRO	0	0.015	-0.015	14.944	0.036	0.036	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.951	-0.971	15.480	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	63	THR	0	0.050	0.028	17.164	0.007	0.007	0.000	0.000	0.000	0.000
18	A	64	MET	0	-0.059	-0.042	18.783	0.008	0.008	0.000	0.000	0.000	0.000
19	A	65	ARG	1	0.856	0.938	20.305	0.145	0.145	0.000	0.000	0.000	0.000
20	A	66	LEU	0	0.049	0.029	22.876	0.011	0.011	0.000	0.000	0.000	0.000
21	A	67	ARG	1	0.916	0.982	20.930	0.305	0.305	0.000	0.000	0.000	0.000
22	A	68	LYS	1	0.940	0.972	24.771	0.163	0.163	0.000	0.000	0.000	0.000
23	A	69	TYR	0	0.053	0.031	26.610	0.011	0.011	0.000	0.000	0.000	0.000
24	A	70	LEU	0	0.006	0.002	27.971	0.007	0.007	0.000	0.000	0.000	0.000
25	A	71	PHE	0	-0.002	-0.030	25.908	0.002	0.002	0.000	0.000	0.000	0.000
26	A	72	ASP	-1	-0.886	-0.928	30.196	-0.122	-0.122	0.000	0.000	0.000	0.000
27	A	73	VAL	0	0.000	0.012	32.286	0.008	0.008	0.000	0.000	0.000	0.000
28	A	74	PHE	0	-0.004	0.005	30.447	0.005	0.005	0.000	0.000	0.000	0.000
29	A	75	HIS	0	0.073	0.046	30.902	0.011	0.011	0.000	0.000	0.000	0.000
30	A	76	SER	0	-0.056	-0.033	35.582	0.009	0.009	0.000	0.000	0.000	0.000
31	A	77	THR	0	-0.066	-0.041	37.882	0.008	0.008	0.000	0.000	0.000	0.000
32	A	78	ALA	0	0.033	0.014	38.379	0.005	0.005	0.000	0.000	0.000	0.000
33	A	79	ARG	1	0.945	0.991	39.642	0.086	0.086	0.000	0.000	0.000	0.000
34	A	80	LYS	1	0.891	0.958	41.464	0.081	0.081	0.000	0.000	0.000	0.000
35	A	81	PHE	0	-0.002	-0.004	43.300	0.004	0.004	0.000	0.000	0.000	0.000
36	A	82	GLY	0	-0.016	0.004	44.712	0.001	0.001	0.000	0.000	0.000	0.000
37	A	83	PHE	0	-0.040	-0.040	41.455	0.000	0.000	0.000	0.000	0.000	0.000
38	A	84	GLU	-1	-0.924	-0.958	41.401	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	85	GLU	-1	-0.909	-0.965	33.090	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	86	TYR	0	-0.054	-0.030	36.917	0.000	0.000	0.000	0.000	0.000	0.000
41	A	87	ASP	-1	-0.743	-0.889	30.800	-0.211	-0.211	0.000	0.000	0.000	0.000
42	A	88	SER	0	-0.128	-0.073	33.005	0.014	0.014	0.000	0.000	0.000	0.000
43	A	89	PRO	0	0.057	0.036	30.739	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	90	VAL	0	0.027	0.009	25.522	0.007	0.007	0.000	0.000	0.000	0.000
45	A	91	LEU	0	-0.049	-0.005	27.416	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	92	GLU	-1	-0.720	-0.813	29.731	-0.160	-0.160	0.000	0.000	0.000	0.000
47	A	93	SER	0	0.003	-0.004	32.899	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	94	GLU	-1	-0.785	-0.891	34.265	-0.202	-0.202	0.000	0.000	0.000	0.000
49	A	95	GLU	-1	-0.867	-0.944	35.563	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	96	LEU	0	-0.060	-0.020	36.500	0.008	0.008	0.000	0.000	0.000	0.000
51	A	97	TYR	0	0.032	-0.008	33.947	0.003	0.003	0.000	0.000	0.000	0.000
52	A	98	ILE	0	0.026	0.033	37.699	0.005	0.005	0.000	0.000	0.000	0.000
53	A	99	ARG	1	0.851	0.935	39.402	0.126	0.126	0.000	0.000	0.000	0.000
54	A	100	LYS	1	0.754	0.876	38.679	0.157	0.157	0.000	0.000	0.000	0.000
55	A	101	ALA	0	-0.034	-0.031	38.968	0.005	0.005	0.000	0.000	0.000	0.000
56	A	102	GLY	0	0.051	0.045	41.097	0.002	0.002	0.000	0.000	0.000	0.000
57	A	103	GLU	-1	-0.913	-0.994	39.157	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	104	GLU	-1	-0.911	-0.941	37.512	-0.171	-0.171	0.000	0.000	0.000	0.000
59	A	105	ILE	0	-0.034	-0.021	34.825	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	106	THR	0	-0.023	-0.026	33.381	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	107	GLU	-1	-0.938	-0.945	31.555	-0.217	-0.217	0.000	0.000	0.000	0.000
62	A	108	GLN	0	-0.033	-0.007	30.126	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	109	MET	0	-0.032	-0.021	28.279	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	110	PHE	0	0.009	0.008	21.381	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	111	ASN	0	0.009	-0.013	26.467	0.014	0.014	0.000	0.000	0.000	0.000
66	A	112	PHE	0	-0.008	-0.012	25.082	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	113	ILE	0	-0.001	0.014	28.688	0.019	0.019	0.000	0.000	0.000	0.000
68	A	114	THR	0	0.043	0.029	29.500	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	115	LYS	1	0.839	0.897	31.613	0.197	0.197	0.000	0.000	0.000	0.000
70	A	116	GLY	0	0.055	0.056	33.277	0.011	0.011	0.000	0.000	0.000	0.000
71	A	117	GLY	0	0.021	-0.003	34.746	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	118	HIS	0	-0.049	-0.036	35.490	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	119	ARG	1	0.934	0.963	33.242	0.194	0.194	0.000	0.000	0.000	0.000
74	A	120	VAL	0	-0.054	-0.031	29.747	0.013	0.013	0.000	0.000	0.000	0.000
75	A	121	ALA	0	0.059	0.023	29.124	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	122	LEU	0	-0.044	-0.013	23.248	0.009	0.009	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.810	0.922	27.864	0.231	0.231	0.000	0.000	0.000	0.000
78	A	124	PRO	0	0.050	0.037	28.981	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	125	GLU	-1	-0.824	-0.922	30.709	-0.158	-0.158	0.000	0.000	0.000	0.000
80	A	126	MET	0	0.011	0.020	33.344	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	127	THR	0	0.023	0.009	34.850	0.002	0.002	0.000	0.000	0.000	0.000
82	A	128	PRO	0	0.006	0.004	36.541	0.007	0.007	0.000	0.000	0.000	0.000
83	A	129	SER	0	0.005	-0.029	35.405	0.003	0.003	0.000	0.000	0.000	0.000
84	A	130	LEU	0	-0.046	0.002	37.782	0.006	0.006	0.000	0.000	0.000	0.000
85	A	131	ALA	0	0.039	0.024	40.164	0.007	0.007	0.000	0.000	0.000	0.000
86	A	132	ARG	1	0.864	0.907	36.537	0.165	0.165	0.000	0.000	0.000	0.000
87	A	133	GLN	0	-0.042	-0.024	37.866	0.010	0.010	0.000	0.000	0.000	0.000
88	A	134	LEU	0	-0.033	-0.020	42.147	0.007	0.007	0.000	0.000	0.000	0.000
89	A	135	LEU	0	-0.040	-0.030	45.225	0.006	0.006	0.000	0.000	0.000	0.000
90	A	136	ALA	0	-0.047	-0.011	44.001	0.004	0.004	0.000	0.000	0.000	0.000
91	A	137	LYS	1	0.919	0.977	43.315	0.110	0.110	0.000	0.000	0.000	0.000
92	A	138	GLY	0	0.051	0.051	47.830	0.005	0.005	0.000	0.000	0.000	0.000
93	A	139	ARG	1	0.853	0.893	50.955	0.077	0.077	0.000	0.000	0.000	0.000
94	A	140	SER	0	-0.066	-0.029	50.680	0.003	0.003	0.000	0.000	0.000	0.000
95	A	141	LEU	0	0.006	0.019	46.870	0.000	0.000	0.000	0.000	0.000	0.000
96	A	142	LEU	0	0.027	0.017	49.034	0.003	0.003	0.000	0.000	0.000	0.000
97	A	143	LEU	0	-0.034	0.008	50.549	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	144	PRO	0	-0.005	-0.022	50.968	0.003	0.003	0.000	0.000	0.000	0.000
99	A	145	ALA	0	0.013	0.012	46.677	0.001	0.001	0.000	0.000	0.000	0.000
100	A	146	LYS	1	0.803	0.889	45.245	0.080	0.080	0.000	0.000	0.000	0.000
101	A	147	TRP	0	0.005	0.000	40.888	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	148	TYR	0	-0.015	-0.029	35.059	0.001	0.001	0.000	0.000	0.000	0.000
103	A	149	SER	0	0.043	0.029	33.737	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	150	ILE	0	0.006	-0.004	29.547	0.003	0.003	0.000	0.000	0.000	0.000
105	A	151	PRO	0	0.006	0.012	29.152	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	152	GLN	0	-0.009	-0.021	20.971	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	153	CYS	0	-0.077	-0.030	26.687	0.015	0.015	0.000	0.000	0.000	0.000
108	A	154	TRP	0	0.012	-0.025	19.262	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	155	ARG	1	0.855	0.915	25.749	0.244	0.244	0.000	0.000	0.000	0.000
110	A	156	TYR	0	-0.020	0.001	22.286	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	157	GLU	-1	-0.728	-0.841	25.112	-0.211	-0.211	0.000	0.000	0.000	0.000
112	A	158	ALA	0	0.006	0.000	24.375	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	159	ILE	0	0.016	0.011	19.640	0.011	0.011	0.000	0.000	0.000	0.000
114	A	160	THR	0	0.006	0.005	21.331	0.023	0.023	0.000	0.000	0.000	0.000
115	A	161	ARG	1	0.888	0.936	23.870	0.243	0.243	0.000	0.000	0.000	0.000
116	A	162	GLY	0	0.041	0.026	27.312	0.003	0.003	0.000	0.000	0.000	0.000
117	A	163	ARG	1	0.863	0.914	26.526	0.208	0.208	0.000	0.000	0.000	0.000
118	A	164	ARG	1	0.984	0.965	21.936	0.267	0.267	0.000	0.000	0.000	0.000
119	A	165	ARG	1	0.884	0.958	19.906	0.446	0.446	0.000	0.000	0.000	0.000
120	A	166	GLU	-1	-0.749	-0.816	20.442	-0.388	-0.388	0.000	0.000	0.000	0.000
121	A	167	HIS	0	-0.068	-0.039	23.371	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	168	TYR	0	-0.008	-0.010	21.966	0.000	0.000	0.000	0.000	0.000	0.000
123	A	169	GLN	0	-0.034	-0.025	27.090	0.000	0.000	0.000	0.000	0.000	0.000
124	A	170	TRP	0	0.027	0.019	30.842	0.001	0.001	0.000	0.000	0.000	0.000
125	A	171	ASN	0	-0.028	-0.012	33.696	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	172	MET	0	-0.016	0.003	36.431	0.001	0.001	0.000	0.000	0.000	0.000
127	A	173	ASP	-1	-0.777	-0.893	39.855	-0.125	-0.125	0.000	0.000	0.000	0.000
128	A	174	ILE	0	-0.013	0.020	42.967	0.002	0.002	0.000	0.000	0.000	0.000
129	A	175	ILE	0	0.015	-0.018	45.819	0.000	0.000	0.000	0.000	0.000	0.000
130	A	176	GLY	0	-0.002	-0.012	48.556	0.002	0.002	0.000	0.000	0.000	0.000
131	A	177	VAL	0	-0.001	0.006	51.749	0.004	0.004	0.000	0.000	0.000	0.000
132	A	178	LYS	1	0.902	0.936	53.346	0.070	0.070	0.000	0.000	0.000	0.000
133	A	179	SER	0	0.003	0.022	55.957	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	180	VAL	0	0.095	0.043	53.938	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	181	SER	0	0.029	0.008	53.392	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	182	SER	0	-0.014	-0.014	49.447	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	183	GLU	-1	-0.759	-0.884	48.583	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	184	VAL	0	0.000	0.012	48.526	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	185	GLU	-1	-0.789	-0.887	47.362	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	186	LEU	0	0.001	0.000	43.155	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	187	VAL	0	0.020	0.015	43.833	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	188	CYS	0	-0.003	0.009	44.566	0.000	0.000	0.000	0.000	0.000	0.000
143	A	189	ALA	0	-0.030	0.006	41.872	0.000	0.000	0.000	0.000	0.000	0.000
144	A	190	ALA	0	0.019	0.006	40.095	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	191	CYS	0	0.004	-0.002	40.196	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	192	THR	0	0.013	-0.008	41.625	0.003	0.003	0.000	0.000	0.000	0.000
147	A	193	ALA	0	-0.033	-0.005	36.835	0.001	0.001	0.000	0.000	0.000	0.000
148	A	194	MET	0	-0.051	-0.029	37.608	0.000	0.000	0.000	0.000	0.000	0.000
149	A	195	GLN	0	0.013	0.011	38.674	0.001	0.001	0.000	0.000	0.000	0.000
150	A	196	SER	0	-0.093	-0.055	37.783	0.004	0.004	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.089	-0.042	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	198	GLY	0	0.027	0.017	35.451	0.000	0.000	0.000	0.000	0.000	0.000
153	A	199	LEU	0	-0.056	-0.013	36.159	0.003	0.003	0.000	0.000	0.000	0.000
154	A	200	SER	0	-0.009	-0.037	39.785	0.003	0.003	0.000	0.000	0.000	0.000
155	A	201	SER	0	0.042	0.012	43.323	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	202	LYS	1	0.859	0.937	42.626	0.064	0.064	0.000	0.000	0.000	0.000
157	A	203	ASP	-1	-0.870	-0.907	39.876	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	204	VAL	0	0.001	-0.002	38.747	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	205	GLY	0	0.039	0.016	41.947	0.005	0.005	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.065	-0.037	42.924	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	207	LYS	1	0.879	0.949	43.022	0.099	0.099	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.031	-0.025	46.939	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	209	ASN	0	0.032	0.015	49.674	0.005	0.005	0.000	0.000	0.000	0.000
164	A	210	SER	0	0.022	-0.013	51.268	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	211	ARG	1	0.903	0.962	50.539	0.089	0.089	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.772	0.874	53.202	0.067	0.067	0.000	0.000	0.000	0.000
167	A	213	ILE	0	0.028	0.036	55.162	0.002	0.002	0.000	0.000	0.000	0.000
168	A	214	LEU	0	0.011	0.010	53.851	0.001	0.001	0.000	0.000	0.000	0.000
169	A	215	GLN	0	-0.020	-0.024	56.127	0.000	0.000	0.000	0.000	0.000	0.000
170	A	216	THR	0	-0.050	-0.041	57.718	0.002	0.002	0.000	0.000	0.000	0.000
171	A	217	VAL	0	-0.001	0.007	59.610	0.002	0.002	0.000	0.000	0.000	0.000
172	A	218	VAL	0	-0.071	-0.023	58.080	0.001	0.001	0.000	0.000	0.000	0.000
173	A	219	GLU	-1	-0.786	-0.875	61.296	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	220	GLN	0	-0.097	-0.070	64.840	0.002	0.002	0.000	0.000	0.000	0.000
175	A	221	ALA	0	-0.066	-0.029	66.512	0.001	0.001	0.000	0.000	0.000	0.000
176	A	222	GLY	0	-0.062	-0.023	67.570	0.000	0.000	0.000	0.000	0.000	0.000
177	A	223	VAL	0	-0.010	0.008	64.604	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	SER	0	0.015	-0.003	62.057	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	ALA	0	0.011	0.007	56.769	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	226	ASP	-1	-0.802	-0.889	55.405	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	227	LYS	1	0.759	0.866	50.662	0.084	0.084	0.000	0.000	0.000	0.000
182	A	228	PHE	0	0.086	0.028	52.483	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	229	ALA	0	0.021	0.011	49.689	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	230	PRO	0	-0.022	-0.024	46.418	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	231	VAL	0	0.027	0.023	46.513	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	232	CYS	0	-0.004	0.005	47.939	0.000	0.000	0.000	0.000	0.000	0.000
187	A	233	VAL	0	-0.042	-0.021	42.323	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	234	ILE	0	0.031	0.018	42.960	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	235	VAL	0	-0.015	0.004	43.280	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	236	ASP	-1	-0.793	-0.897	44.910	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	237	LYS	1	0.774	0.905	38.080	0.123	0.123	0.000	0.000	0.000	0.000
192	A	238	MET	0	0.020	0.013	38.757	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	239	GLU	-1	-0.726	-0.897	41.139	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	240	LYS	1	0.736	0.876	41.041	0.097	0.097	0.000	0.000	0.000	0.000
195	A	241	LEU	0	-0.050	0.019	42.917	0.000	0.000	0.000	0.000	0.000	0.000
196	A	242	PRO	0	0.068	0.025	46.313	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	243	ARG	1	0.868	0.873	48.768	0.078	0.078	0.000	0.000	0.000	0.000
198	A	244	GLU	-1	-0.950	-0.970	51.887	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	245	GLU	-1	-0.793	-0.875	47.081	-0.097	-0.097	0.000	0.000	0.000	0.000
200	A	246	VAL	0	0.007	0.003	49.714	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	247	VAL	0	0.047	0.015	51.937	0.000	0.000	0.000	0.000	0.000	0.000
202	A	248	ALA	0	0.009	0.007	53.135	0.001	0.001	0.000	0.000	0.000	0.000
203	A	249	GLN	0	-0.067	-0.043	48.060	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	250	LEU	0	-0.021	-0.008	52.650	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	251	ALA	0	0.022	0.012	55.313	0.001	0.001	0.000	0.000	0.000	0.000
206	A	252	ALA	0	-0.038	-0.016	54.958	0.002	0.002	0.000	0.000	0.000	0.000
207	A	253	ILE	0	-0.082	-0.039	53.733	0.000	0.000	0.000	0.000	0.000	0.000
208	A	254	GLY	0	0.018	0.015	57.456	0.001	0.001	0.000	0.000	0.000	0.000
209	A	255	LEU	0	-0.047	-0.013	57.878	0.001	0.001	0.000	0.000	0.000	0.000
210	A	256	GLU	-1	-0.835	-0.934	61.548	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	257	SER	0	-0.013	-0.024	62.212	0.000	0.000	0.000	0.000	0.000	0.000
212	A	258	ASN	0	0.006	0.000	62.591	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	259	VAL	0	0.057	0.027	61.132	0.000	0.000	0.000	0.000	0.000	0.000
214	A	260	VAL	0	0.010	0.007	57.246	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	261	ASP	-1	-0.867	-0.931	58.625	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	262	ALA	0	-0.032	0.013	60.074	0.000	0.000	0.000	0.000	0.000	0.000
217	A	263	ILE	0	0.018	0.008	55.035	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	264	THR	0	-0.033	-0.033	55.087	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	265	SER	0	-0.028	-0.016	55.460	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	266	THR	0	-0.029	-0.037	57.657	0.001	0.001	0.000	0.000	0.000	0.000
221	A	267	LEU	0	-0.013	-0.002	51.586	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	268	SER	0	-0.024	-0.019	52.730	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	269	LEU	0	-0.017	0.010	54.094	0.002	0.002	0.000	0.000	0.000	0.000
224	A	270	LYS	1	0.794	0.878	50.219	0.069	0.069	0.000	0.000	0.000	0.000
225	A	271	THR	0	-0.034	-0.035	55.316	0.000	0.000	0.000	0.000	0.000	0.000
226	A	272	ILE	0	0.050	0.014	56.172	0.000	0.000	0.000	0.000	0.000	0.000
227	A	273	ASP	-1	-0.832	-0.910	59.204	-0.047	-0.047	0.000	0.000	0.000	0.000
228	A	274	GLU	-1	-0.829	-0.889	59.222	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	275	ILE	0	-0.020	-0.010	57.168	0.000	0.000	0.000	0.000	0.000	0.000
230	A	276	ALA	0	0.022	0.009	60.926	0.000	0.000	0.000	0.000	0.000	0.000
231	A	277	GLN	0	-0.085	-0.020	64.082	0.001	0.001	0.000	0.000	0.000	0.000
232	A	278	ARG	1	0.846	0.892	61.424	0.054	0.054	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.007	0.018	60.704	0.000	0.000	0.000	0.000	0.000	0.000
234	A	280	GLY	0	0.010	0.012	64.809	0.001	0.001	0.000	0.000	0.000	0.000
235	A	281	GLU	-1	-0.852	-0.939	65.058	-0.046	-0.046	0.000	0.000	0.000	0.000
236	A	282	GLU	-1	-0.942	-0.981	65.655	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	283	HIS	0	0.009	0.016	62.913	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	284	GLU	-1	-0.806	-0.903	60.884	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	285	ALA	0	-0.013	0.007	58.538	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	286	VAL	0	0.024	0.002	58.505	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	287	ARG	1	0.798	0.889	60.758	0.048	0.048	0.000	0.000	0.000	0.000
242	A	288	GLU	-1	-0.849	-0.925	56.784	-0.066	-0.066	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.007	0.005	53.964	0.000	0.000	0.000	0.000	0.000	0.000
244	A	290	ARG	1	0.904	0.948	56.887	0.048	0.048	0.000	0.000	0.000	0.000
245	A	291	ASP	-1	-0.829	-0.887	58.825	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	292	PHE	0	-0.034	-0.032	49.467	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	293	ILE	0	-0.010	-0.013	54.173	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	294	THR	0	0.025	0.012	55.689	0.001	0.001	0.000	0.000	0.000	0.000
249	A	295	GLN	0	-0.081	-0.055	55.239	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	296	ILE	0	-0.007	-0.004	49.568	0.000	0.000	0.000	0.000	0.000	0.000
251	A	297	GLU	-1	-0.938	-0.978	52.718	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	298	ALA	0	-0.049	-0.013	55.280	0.001	0.001	0.000	0.000	0.000	0.000
253	A	299	TYR	0	-0.074	-0.050	47.556	0.001	0.001	0.000	0.000	0.000	0.000
254	A	300	GLY	0	0.011	0.016	51.927	0.000	0.000	0.000	0.000	0.000	0.000
255	A	301	PHE	0	-0.035	-0.031	45.317	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	302	GLY	0	0.053	0.025	50.037	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	303	ASP	-1	-0.908	-0.937	50.409	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	304	TRP	0	-0.060	-0.058	41.950	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	305	VAL	0	-0.038	-0.005	47.453	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	306	ILE	0	0.007	0.009	48.131	0.003	0.003	0.000	0.000	0.000	0.000
261	A	307	PHE	0	0.014	0.004	50.221	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	308	ASP	-1	-0.781	-0.869	49.043	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	309	ALA	0	0.032	0.026	50.353	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	310	SER	0	-0.062	-0.039	48.820	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	311	VAL	0	-0.026	0.002	44.928	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	312	VAL	0	0.030	0.004	45.786	0.002	0.002	0.000	0.000	0.000	0.000
267	A	313	ARG	1	0.880	0.936	38.861	0.123	0.123	0.000	0.000	0.000	0.000
268	A	314	GLY	0	0.018	0.013	42.891	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	315	LEU	0	0.037	0.016	43.658	0.001	0.001	0.000	0.000	0.000	0.000
270	A	316	ALA	0	-0.005	-0.011	46.316	0.004	0.004	0.000	0.000	0.000	0.000
271	A	317	TYR	0	-0.029	-0.019	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	318	TYR	0	0.009	0.021	42.286	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	319	THR	0	-0.037	-0.039	47.932	0.001	0.001	0.000	0.000	0.000	0.000
274	A	320	GLY	0	0.000	-0.002	50.992	0.004	0.004	0.000	0.000	0.000	0.000
275	A	321	ILE	0	0.010	0.008	49.656	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	322	VAL	0	-0.014	-0.001	46.286	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	323	PHE	0	0.024	-0.007	42.935	0.004	0.004	0.000	0.000	0.000	0.000
278	A	324	GLU	-1	-0.864	-0.930	40.895	-0.114	-0.114	0.000	0.000	0.000	0.000
279	A	325	GLY	0	0.009	0.001	40.172	0.006	0.006	0.000	0.000	0.000	0.000
280	A	326	PHE	0	-0.047	-0.047	39.498	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	327	ASP	-1	-0.718	-0.870	37.841	-0.094	-0.094	0.000	0.000	0.000	0.000
282	A	328	ARG	1	0.808	0.890	39.984	0.069	0.069	0.000	0.000	0.000	0.000
283	A	329	ASP	-1	-0.843	-0.891	40.323	-0.065	-0.065	0.000	0.000	0.000	0.000
284	A	330	GLY	0	-0.034	-0.005	41.254	0.001	0.001	0.000	0.000	0.000	0.000
285	A	331	ASN	0	-0.050	-0.028	36.157	0.000	0.000	0.000	0.000	0.000	0.000
286	A	332	PHE	0	-0.113	-0.058	31.459	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	333	ARG	1	0.806	0.890	30.571	0.158	0.158	0.000	0.000	0.000	0.000
288	A	334	ALA	0	0.024	0.014	35.963	0.002	0.002	0.000	0.000	0.000	0.000
289	A	335	LEU	0	-0.028	-0.003	35.188	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	336	CYS	0	-0.048	-0.018	35.184	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	337	GLY	0	0.034	0.025	37.658	0.006	0.006	0.000	0.000	0.000	0.000
292	A	338	GLY	0	0.016	-0.003	39.954	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	339	GLY	0	0.017	0.023	42.645	0.003	0.003	0.000	0.000	0.000	0.000
294	A	340	ARG	1	0.759	0.868	45.995	0.076	0.076	0.000	0.000	0.000	0.000
295	A	341	TYR	0	0.022	-0.032	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	342	ASP	-1	-0.731	-0.868	48.445	-0.082	-0.082	0.000	0.000	0.000	0.000
297	A	343	ASN	0	-0.027	-0.010	49.968	0.001	0.001	0.000	0.000	0.000	0.000
298	A	344	LEU	0	0.024	0.035	42.993	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	345	LEU	0	0.057	0.015	46.185	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	346	THR	0	0.013	-0.002	48.167	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	347	THR	0	-0.027	-0.001	45.216	0.000	0.000	0.000	0.000	0.000	0.000
302	A	348	TYR	0	-0.031	-0.024	40.604	0.000	0.000	0.000	0.000	0.000	0.000
303	A	349	GLY	0	-0.004	-0.003	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	350	SER	0	-0.056	-0.014	49.684	0.004	0.004	0.000	0.000	0.000	0.000
305	A	351	PRO	0	0.004	0.001	51.338	0.001	0.001	0.000	0.000	0.000	0.000
306	A	352	THR	0	0.002	-0.001	54.363	0.004	0.004	0.000	0.000	0.000	0.000
307	A	353	ALA	0	-0.015	-0.009	53.213	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	354	VAL	0	-0.005	-0.009	50.857	0.003	0.003	0.000	0.000	0.000	0.000
309	A	355	PRO	0	-0.048	-0.009	50.935	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	356	CYS	0	-0.024	-0.015	46.732	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	357	VAL	0	0.006	0.025	46.459	0.001	0.001	0.000	0.000	0.000	0.000
312	A	358	GLY	0	0.044	0.027	42.697	0.000	0.000	0.000	0.000	0.000	0.000
313	A	359	PHE	0	-0.035	-0.014	38.073	0.003	0.003	0.000	0.000	0.000	0.000
314	A	360	GLY	0	-0.004	0.016	36.459	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	361	PHE	0	-0.017	-0.037	33.660	0.004	0.004	0.000	0.000	0.000	0.000
316	A	362	GLY	0	0.027	0.018	31.127	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	363	ASP	-1	-0.680	-0.844	25.289	-0.246	-0.246	0.000	0.000	0.000	0.000
318	A	364	CYS	0	-0.084	-0.043	25.643	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	365	VAL	0	0.022	0.004	27.600	0.006	0.006	0.000	0.000	0.000	0.000
320	A	366	ILE	0	0.012	0.012	30.760	0.009	0.009	0.000	0.000	0.000	0.000
321	A	367	VAL	0	0.023	0.017	25.491	0.009	0.009	0.000	0.000	0.000	0.000
322	A	368	GLU	-1	-0.853	-0.913	27.718	-0.161	-0.161	0.000	0.000	0.000	0.000
323	A	369	LEU	0	0.057	0.037	29.508	0.010	0.010	0.000	0.000	0.000	0.000
324	A	370	LEU	0	0.017	0.008	30.859	0.008	0.008	0.000	0.000	0.000	0.000
325	A	371	ASN	0	-0.035	-0.014	27.757	0.010	0.010	0.000	0.000	0.000	0.000
326	A	372	GLU	-1	-0.853	-0.912	30.220	-0.074	-0.074	0.000	0.000	0.000	0.000
327	A	373	LYS	1	0.756	0.849	33.010	0.087	0.087	0.000	0.000	0.000	0.000
328	A	374	LYS	1	0.904	0.954	32.442	0.058	0.058	0.000	0.000	0.000	0.000
329	A	375	LEU	0	0.004	0.000	33.013	0.004	0.004	0.000	0.000	0.000	0.000
330	A	376	LEU	0	-0.063	-0.016	26.427	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	377	PRO	0	-0.014	0.004	28.628	0.007	0.007	0.000	0.000	0.000	0.000
332	A	378	GLU	-1	-0.877	-0.939	26.158	-0.073	-0.073	0.000	0.000	0.000	0.000
333	A	379	LEU	0	-0.029	-0.008	25.441	0.005	0.005	0.000	0.000	0.000	0.000
334	A	380	HIS	0	-0.006	-0.014	24.046	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	381	HIS	0	-0.042	-0.017	22.101	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	382	VAL	0	0.036	0.010	24.202	0.013	0.013	0.000	0.000	0.000	0.000
337	A	383	VAL	0	-0.051	-0.011	25.963	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	384	ASP	-1	-0.808	-0.876	28.869	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	385	ASP	-1	-0.730	-0.847	31.420	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	386	LEU	0	0.014	0.027	26.456	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	387	VAL	0	-0.013	-0.022	29.950	0.005	0.005	0.000	0.000	0.000	0.000
342	A	388	ILE	0	-0.005	-0.020	29.806	0.005	0.005	0.000	0.000	0.000	0.000
343	A	389	PRO	0	0.041	0.016	30.284	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	390	PHE	0	-0.044	-0.006	32.468	0.006	0.006	0.000	0.000	0.000	0.000
345	A	391	ASP	-1	-0.860	-0.931	32.646	0.073	0.073	0.000	0.000	0.000	0.000
346	A	392	GLU	-1	-0.779	-0.899	29.139	0.073	0.073	0.000	0.000	0.000	0.000
347	A	393	THR	0	-0.063	-0.045	32.297	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	394	MET	0	-0.004	0.012	35.311	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	395	ARG	1	0.800	0.886	27.463	-0.064	-0.064	0.000	0.000	0.000	0.000
350	A	396	PRO	0	0.042	0.012	33.356	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	397	HIS	0	0.013	0.019	35.658	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	398	ALA	0	0.052	0.025	33.282	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	399	LEU	0	-0.006	-0.003	30.129	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	400	SER	0	-0.060	-0.041	33.762	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	401	ILE	0	0.019	-0.003	36.206	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	402	LEU	0	-0.016	-0.003	29.339	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	403	ARG	1	0.778	0.865	33.964	0.020	0.020	0.000	0.000	0.000	0.000
358	A	404	ARG	1	0.990	0.999	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	405	LEU	0	-0.029	-0.006	35.048	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	406	ARG	1	0.881	0.921	27.313	0.033	0.033	0.000	0.000	0.000	0.000
361	A	407	ASP	-1	-0.799	-0.868	34.841	-0.034	-0.034	0.000	0.000	0.000	0.000
362	A	408	ALA	0	-0.069	-0.027	38.110	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	409	GLY	0	0.002	0.006	37.053	0.000	0.000	0.000	0.000	0.000	0.000
364	A	410	ARG	1	0.740	0.856	35.167	0.019	0.019	0.000	0.000	0.000	0.000
365	A	411	SER	0	0.003	-0.011	29.634	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	412	ALA	0	0.019	-0.001	30.550	0.005	0.005	0.000	0.000	0.000	0.000
367	A	413	ASP	-1	-0.788	-0.890	24.371	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	414	ILE	0	-0.047	-0.019	26.300	0.007	0.007	0.000	0.000	0.000	0.000
369	A	415	VAL	0	-0.016	0.001	25.393	0.002	0.002	0.000	0.000	0.000	0.000
370	A	416	PHE	0	0.019	0.021	22.253	0.002	0.002	0.000	0.000	0.000	0.000
371	A	417	ASP	-1	-0.858	-0.917	20.303	0.135	0.135	0.000	0.000	0.000	0.000
372	A	418	LYS	1	0.900	0.950	23.754	-0.096	-0.096	0.000	0.000	0.000	0.000
373	A	419	LYS	1	0.909	0.957	21.551	-0.119	-0.119	0.000	0.000	0.000	0.000
374	A	420	LYS	1	0.981	0.992	26.735	-0.109	-0.109	0.000	0.000	0.000	0.000
375	A	421	VAL	0	0.075	0.023	28.921	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	422	VAL	0	0.044	0.020	29.600	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	423	GLN	0	0.030	0.010	23.085	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	424	ALA	0	-0.020	-0.007	25.805	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	425	PHE	0	0.024	-0.008	27.629	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	426	ASN	0	0.028	0.019	25.176	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	427	TYR	0	-0.091	-0.038	20.713	0.000	0.000	0.000	0.000	0.000	0.000
382	A	428	ALA	0	0.033	0.002	24.446	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	429	ASP	-1	-0.890	-0.957	27.184	0.012	0.012	0.000	0.000	0.000	0.000
384	A	430	ARG	1	0.865	0.922	19.621	-0.073	-0.073	0.000	0.000	0.000	0.000
385	A	431	ILE	0	-0.049	-0.017	21.063	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	432	GLY	0	0.039	0.028	23.375	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	433	ALA	0	-0.028	0.000	26.701	0.000	0.000	0.000	0.000	0.000	0.000
388	A	434	LEU	0	0.069	0.053	29.441	0.000	0.000	0.000	0.000	0.000	0.000
389	A	435	ARG	1	0.832	0.892	32.748	0.012	0.012	0.000	0.000	0.000	0.000
390	A	436	ALA	0	0.019	0.025	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	437	VAL	0	0.016	-0.001	33.515	0.001	0.001	0.000	0.000	0.000	0.000
392	A	438	LEU	0	-0.055	-0.023	34.830	0.003	0.003	0.000	0.000	0.000	0.000
393	A	439	VAL	0	0.031	0.018	35.620	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	440	ALA	0	0.011	-0.011	37.314	0.005	0.005	0.000	0.000	0.000	0.000
395	A	441	PRO	0	0.059	0.028	39.623	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	442	ASP	-1	-0.867	-0.922	42.397	0.038	0.038	0.000	0.000	0.000	0.000
397	A	443	GLU	-1	-0.851	-0.898	42.718	0.032	0.032	0.000	0.000	0.000	0.000
398	A	444	TRP	0	0.066	0.031	41.017	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	445	ALA	0	-0.029	-0.017	43.941	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	446	ARG	1	0.833	0.901	46.294	-0.028	-0.028	0.000	0.000	0.000	0.000
401	A	447	GLY	0	-0.005	0.010	46.748	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	448	GLU	-1	-0.917	-0.970	45.217	0.012	0.012	0.000	0.000	0.000	0.000
403	A	449	VAL	0	-0.054	-0.031	39.748	0.003	0.003	0.000	0.000	0.000	0.000
404	A	450	ARG	1	0.796	0.874	39.251	-0.038	-0.038	0.000	0.000	0.000	0.000
405	A	451	VAL	0	0.004	0.001	38.179	0.000	0.000	0.000	0.000	0.000	0.000
406	A	452	LYS	1	0.910	0.954	36.079	-0.037	-0.037	0.000	0.000	0.000	0.000
407	A	453	MET	0	0.022	0.014	35.809	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	454	LEU	0	-0.027	-0.004	30.600	0.003	0.003	0.000	0.000	0.000	0.000
409	A	455	ARG	1	0.892	0.950	34.210	0.003	0.003	0.000	0.000	0.000	0.000
410	A	468	GLY	0	-0.010	-0.024	40.496	0.002	0.002	0.000	0.000	0.000	0.000
411	A	469	ILE	0	-0.025	-0.025	41.378	0.000	0.000	0.000	0.000	0.000	0.000
412	A	470	VAL	0	-0.007	0.015	43.002	0.000	0.000	0.000	0.000	0.000	0.000
413	A	471	LEU	0	-0.012	0.000	42.421	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	472	PRO	0	0.111	0.070	44.732	0.001	0.001	0.000	0.000	0.000	0.000
415	A	473	VAL	0	-0.099	-0.051	42.001	0.001	0.001	0.000	0.000	0.000	0.000
416	A	474	ASP	-1	-0.931	-0.963	44.590	-0.011	-0.011	0.000	0.000	0.000	0.000

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