FMO DATABASE

FMODB ID: N92RQ

Calculation Name: 4W6V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W6V

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2R9

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	489
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9205603.845439
FMO2-HF: Nuclear repulsion	9018385.238343
FMO2-HF: Total energy	-187218.607096
FMO2-MP2: Total energy	-187757.099039

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:4:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-2.259	0.176	-0.017	-1.329	-1.089	0.005

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.032

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	6	ASN	0	0.034	0.022	3.887	-0.025	2.288	-0.016	-1.323	-0.975	0.005
4	A	7	THR	0	0.011	0.021	6.283	0.323	0.323	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.071	0.023	7.782	0.375	0.375	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.030	0.013	9.431	0.144	0.144	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.017	0.002	7.613	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.826	0.899	5.194	-2.249	-2.127	-0.001	-0.006	-0.114	0.000
9	A	12	THR	0	-0.077	-0.043	7.258	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.025	0.008	10.498	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.011	-0.006	13.049	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.054	0.040	13.973	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	16	HIS	0	0.003	0.021	15.384	0.059	0.059	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.032	0.012	13.527	0.103	0.103	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.107	0.046	9.296	-0.102	-0.102	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.029	-0.003	11.614	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.004	0.011	13.931	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.014	-0.011	12.610	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.053	0.017	14.971	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.025	-0.003	16.496	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	24	PHE	0	0.017	0.003	18.483	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.011	0.009	16.641	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	26	SER	0	-0.035	-0.039	20.124	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.820	-0.931	22.380	0.099	0.099	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.029	0.002	21.934	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	29	TRP	0	0.006	0.007	22.173	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.778	-0.857	26.061	0.080	0.080	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.821	0.895	28.205	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.003	0.004	28.444	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.064	-0.048	30.102	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.022	0.016	32.023	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	35	TYR	0	0.018	-0.010	31.965	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.030	0.035	34.154	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.004	-0.008	35.592	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.832	0.910	38.169	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.003	0.001	38.992	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.046	0.032	39.702	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.051	-0.003	41.755	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	ILE	0	0.033	0.006	44.735	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.030	0.003	45.105	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	PHE	0	0.040	0.017	46.007	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.042	-0.026	47.018	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.004	-0.007	50.427	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.012	0.034	50.921	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.023	-0.016	52.811	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.069	0.025	54.258	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.033	-0.019	54.904	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.917	-0.948	52.151	0.011	0.011	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.006	0.011	50.561	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.001	-0.008	50.052	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.106	-0.045	48.216	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.008	0.019	52.994	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.039	-0.012	52.273	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.019	0.010	55.886	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.923	0.926	54.252	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.806	-0.900	54.048	0.021	0.021	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.022	-0.016	54.395	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.027	0.024	51.094	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.000	-0.033	49.854	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.011	-0.005	49.646	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.019	0.007	47.120	0.002	0.002	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.016	0.003	44.284	0.003	0.003	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.049	0.019	45.158	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.016	-0.014	46.366	0.003	0.003	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.032	0.004	38.630	0.003	0.003	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.001	-0.006	41.229	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.028	0.000	41.542	0.003	0.003	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.040	-0.047	43.310	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.012	0.010	37.763	0.004	0.004	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.048	-0.032	38.525	0.007	0.007	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.019	-0.014	40.389	0.003	0.003	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.015	0.005	39.576	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.010	-0.005	36.527	0.004	0.004	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.030	-0.001	36.898	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	PRO	0	-0.002	0.008	38.945	0.003	0.003	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.034	0.015	36.315	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.032	0.010	33.574	0.006	0.006	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.006	-0.010	34.223	0.006	0.006	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.016	0.007	35.302	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.012	-0.018	31.062	0.003	0.003	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.875	-0.935	31.829	0.143	0.143	0.000	0.000	0.000	0.000
82	A	85	ASN	0	-0.006	0.004	33.293	0.008	0.008	0.000	0.000	0.000	0.000
83	A	86	TRP	0	0.005	0.001	34.683	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.027	-0.026	31.090	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.041	0.038	28.480	0.009	0.009	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.026	0.006	25.783	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.017	-0.008	22.178	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.841	0.920	24.686	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.042	0.023	27.587	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.048	0.032	24.840	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.011	0.007	25.377	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	95	TYR	0	0.051	0.012	27.134	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.055	0.034	30.602	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	97	SER	0	0.007	-0.026	27.414	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.006	-0.005	29.092	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.006	0.009	31.425	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	100	ILE	0	0.025	0.021	30.797	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.005	0.011	30.774	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.029	0.009	32.877	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.014	0.026	36.178	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	104	HIS	1	0.807	0.877	33.955	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.005	0.009	36.087	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.023	-0.018	37.724	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.007	0.011	39.021	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.023	-0.010	38.505	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.010	-0.007	40.643	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	SER	0	-0.010	-0.021	43.108	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.031	-0.003	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.035	-0.018	43.551	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	PHE	0	-0.023	-0.010	45.854	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.066	0.042	49.629	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.056	0.009	49.052	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.862	-0.932	48.540	0.030	0.030	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.027	-0.014	44.209	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	PHE	0	0.059	0.026	43.346	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.001	-0.011	44.093	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.001	0.004	43.018	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.035	0.022	40.998	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.010	-0.015	40.032	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.008	0.006	40.834	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.026	-0.018	38.201	0.004	0.004	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.017	0.014	35.818	0.006	0.006	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.005	0.021	36.534	0.005	0.005	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.018	-0.013	37.781	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.002	-0.006	34.308	0.005	0.005	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.037	-0.046	32.979	0.008	0.008	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.011	0.012	33.457	0.005	0.005	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.039	-0.006	32.173	0.005	0.005	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.007	-0.004	25.291	0.009	0.009	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.989	0.997	28.876	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.040	-0.024	29.958	0.007	0.007	0.000	0.000	0.000	0.000
132	A	135	CYS	0	0.004	-0.001	28.477	0.008	0.008	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.027	-0.008	22.429	0.019	0.019	0.000	0.000	0.000	0.000
134	A	137	SER	0	0.021	0.004	24.645	0.013	0.013	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.041	-0.009	26.744	0.005	0.005	0.000	0.000	0.000	0.000
136	A	139	MET	0	-0.048	-0.017	20.974	0.010	0.010	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.012	0.014	21.043	0.029	0.029	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.017	0.003	21.837	0.014	0.014	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.086	-0.058	22.196	0.007	0.007	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.023	0.000	16.305	0.024	0.024	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.048	-0.020	18.598	0.047	0.047	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.893	0.947	18.157	-0.414	-0.414	0.000	0.000	0.000	0.000
143	A	146	PRO	0	0.003	-0.024	22.584	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.034	0.025	25.299	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.807	-0.874	19.580	0.320	0.320	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.021	0.000	22.984	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.803	0.873	14.924	-0.436	-0.436	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.916	0.943	21.889	-0.167	-0.167	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.836	-0.905	23.530	0.143	0.143	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.036	0.021	23.481	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.044	0.030	20.961	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.070	-0.032	21.803	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.052	-0.027	24.743	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.033	0.020	18.487	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.011	-0.023	21.816	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	159	TYR	0	0.007	-0.016	23.547	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	160	MET	0	0.021	0.022	24.577	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.030	0.017	24.030	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.040	-0.023	24.738	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.010	-0.003	28.188	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	164	MET	0	0.019	0.004	23.442	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.023	0.012	27.671	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.044	-0.044	28.670	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.024	-0.006	30.703	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.025	0.003	28.245	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.016	0.018	31.512	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.019	-0.010	32.939	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.001	0.007	33.951	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	LEU	0	0.022	0.007	30.785	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.045	-0.035	35.078	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.020	0.000	37.357	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	TRP	0	-0.001	0.000	37.702	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.003	-0.008	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.039	-0.011	39.822	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.889	0.965	42.623	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	THR	0	-0.051	-0.038	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.024	0.010	40.848	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.071	0.043	44.112	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	TRP	0	0.050	-0.006	43.350	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	HIS	0	-0.009	-0.002	42.048	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	TRP	0	-0.003	0.006	38.250	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.021	0.024	37.983	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	PHE	0	0.012	-0.025	37.695	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.019	0.019	36.676	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.002	-0.003	32.190	0.004	0.004	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.046	0.027	32.163	0.003	0.003	0.000	0.000	0.000	0.000
187	A	190	GLY	0	-0.006	-0.026	32.294	0.007	0.007	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.013	0.001	29.077	0.006	0.006	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.023	0.010	28.055	0.004	0.004	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.017	0.004	27.395	0.009	0.009	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.016	-0.004	27.237	0.010	0.010	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.013	0.004	22.821	0.009	0.009	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.022	0.007	23.077	0.013	0.013	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.039	-0.014	23.288	0.018	0.018	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.001	-0.002	22.145	0.017	0.017	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.004	0.011	17.787	0.019	0.019	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.024	0.002	18.506	0.036	0.036	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.868	0.930	19.623	-0.148	-0.148	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.015	0.007	18.353	0.018	0.018	0.000	0.000	0.000	0.000
200	A	203	PHE	0	-0.033	-0.008	10.558	0.016	0.016	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.033	0.017	14.622	0.061	0.061	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.029	-0.004	16.330	0.043	0.043	0.000	0.000	0.000	0.000
203	A	206	PRO	0	0.001	-0.006	13.827	0.043	0.043	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.009	0.027	11.932	0.094	0.094	0.000	0.000	0.000	0.000
205	A	208	MET	0	0.050	0.015	12.923	0.086	0.086	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.934	0.958	15.640	-0.309	-0.309	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.881	0.943	7.897	-0.839	-0.839	0.000	0.000	0.000	0.000
208	A	211	TYR	0	0.011	0.007	11.980	0.114	0.114	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.827	-0.937	13.131	0.351	0.351	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.045	-0.020	13.221	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.875	-0.906	8.709	1.403	1.403	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.026	-0.019	12.068	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.032	0.040	15.025	-0.048	-0.048	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.045	-0.036	18.173	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.837	-0.887	19.416	0.333	0.333	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.026	-0.032	22.358	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.003	0.003	25.380	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	221	TRP	0	-0.018	-0.015	19.063	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.006	-0.010	22.357	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.929	0.968	24.458	-0.232	-0.232	0.000	0.000	0.000	0.000
221	A	224	PRO	0	-0.010	0.004	27.815	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.014	-0.027	30.424	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.002	0.016	33.185	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	227	GLN	0	0.033	-0.004	36.416	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.858	0.954	32.690	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.033	-0.016	37.984	0.003	0.003	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.076	0.033	41.621	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.014	0.014	42.665	0.003	0.003	0.000	0.000	0.000	0.000
229	A	232	GLY	0	0.012	-0.004	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.962	0.968	35.862	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	234	TRP	0	0.041	0.034	41.282	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.029	0.021	44.258	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.008	-0.014	39.638	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.005	0.010	42.561	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	238	ILE	0	0.024	0.009	43.708	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	239	MET	0	0.010	0.003	45.026	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.008	0.001	42.544	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.009	0.002	44.598	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.018	0.007	47.454	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.004	-0.001	45.319	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.004	0.000	45.330	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	ILE	0	0.001	0.002	48.069	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.006	-0.007	50.984	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.019	-0.010	48.607	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.004	-0.005	50.706	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	249	ILE	0	0.017	0.002	52.888	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	SER	0	-0.026	-0.023	52.909	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	GLN	0	-0.031	-0.007	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.019	0.000	54.936	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	VAL	0	-0.064	-0.019	58.486	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.015	-0.012	56.336	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	PRO	0	0.022	0.018	57.761	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.007	-0.004	52.216	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	ASN	0	0.046	0.016	56.323	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.019	0.008	52.571	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	VAL	0	0.073	0.033	54.180	0.001	0.001	0.000	0.000	0.000	0.000
257	A	260	MET	0	0.012	0.024	56.471	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	ILE	0	0.018	0.006	52.137	0.001	0.001	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.041	0.010	52.253	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.027	-0.023	53.209	0.001	0.001	0.000	0.000	0.000	0.000
261	A	264	LEU	0	-0.015	-0.006	55.068	0.001	0.001	0.000	0.000	0.000	0.000
262	A	265	LEU	0	0.004	0.002	49.587	0.001	0.001	0.000	0.000	0.000	0.000
263	A	266	VAL	0	0.010	0.009	52.057	0.002	0.002	0.000	0.000	0.000	0.000
264	A	267	TYR	0	0.004	0.000	53.507	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	VAL	0	0.035	0.021	52.908	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.018	0.008	48.629	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.024	0.011	51.937	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.006	0.017	54.194	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.010	-0.021	52.320	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.015	-0.009	49.657	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.011	-0.027	52.402	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.011	-0.009	55.870	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	TYR	0	0.005	0.005	49.210	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	PHE	0	0.018	-0.009	49.399	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	ILE	0	0.007	0.000	54.874	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	TYR	0	-0.001	0.010	56.537	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.019	-0.016	52.284	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	PHE	0	-0.020	-0.017	56.717	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.007	0.010	59.023	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	283	PHE	0	-0.011	-0.003	60.393	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	ALA	0	-0.003	0.007	58.817	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	LYS	1	0.968	0.994	57.431	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.028	-0.019	53.282	0.002	0.002	0.000	0.000	0.000	0.000
284	A	287	SER	0	0.043	0.033	55.897	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	288	ARG	1	1.022	1.003	57.739	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	289	LYS	1	1.000	0.995	54.620	-0.040	-0.040	0.000	0.000	0.000	0.000
287	A	290	ASP	-1	-0.792	-0.898	52.807	0.049	0.049	0.000	0.000	0.000	0.000
288	A	291	ARG	1	0.899	0.952	53.901	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	292	ALA	0	0.009	0.014	55.900	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.846	0.911	47.991	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	294	LEU	0	-0.017	0.007	51.332	0.001	0.001	0.000	0.000	0.000	0.000
292	A	295	LEU	0	0.024	0.006	52.757	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	VAL	0	0.002	0.002	50.171	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	CYS	0	-0.041	-0.009	48.408	0.001	0.001	0.000	0.000	0.000	0.000
295	A	298	PHE	0	0.018	0.019	49.634	0.001	0.001	0.000	0.000	0.000	0.000
296	A	299	ILE	0	0.044	0.019	52.066	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	LEU	0	-0.006	0.005	46.913	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.003	-0.005	45.881	0.001	0.001	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.002	0.010	48.712	0.000	0.000	0.000	0.000	0.000	0.000
300	A	303	SER	0	-0.017	-0.024	49.617	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.016	-0.006	45.099	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.020	0.018	46.691	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	PHE	0	0.015	0.022	48.653	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	307	PHE	0	0.002	0.004	42.367	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	308	TRP	0	0.016	0.000	39.358	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	309	SER	0	-0.028	-0.031	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.032	0.017	48.475	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	311	PHE	0	0.038	0.005	39.107	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.758	-0.858	41.148	0.049	0.049	0.000	0.000	0.000	0.000
310	A	313	GLN	0	0.026	0.017	44.417	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	LYS	1	0.782	0.921	40.753	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.020	-0.006	41.753	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	316	THR	0	0.004	0.009	44.348	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	317	SER	0	0.045	-0.001	48.190	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	318	PHE	0	-0.032	-0.016	46.675	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.054	-0.030	45.045	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	LEU	0	0.048	0.013	47.489	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	321	PHE	0	0.008	0.006	51.116	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	322	ALA	0	-0.005	-0.007	47.815	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.042	-0.047	49.774	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.802	-0.850	51.041	0.013	0.013	0.000	0.000	0.000	0.000
322	A	325	TYR	0	0.002	-0.016	54.081	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	326	THR	0	-0.061	-0.030	51.106	0.000	0.000	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.807	-0.908	53.117	0.002	0.002	0.000	0.000	0.000	0.000
325	A	328	ARG	1	0.723	0.828	47.934	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	329	MET	0	-0.001	-0.003	48.793	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	330	VAL	0	0.023	0.019	50.331	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	331	MET	0	-0.057	-0.027	43.741	0.000	0.000	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.025	0.024	49.500	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	333	PHE	0	-0.054	-0.030	43.566	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	334	GLU	-1	-0.854	-0.912	48.362	0.006	0.006	0.000	0.000	0.000	0.000
332	A	335	ILE	0	-0.001	-0.005	43.346	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	PRO	0	0.032	0.015	42.252	0.001	0.001	0.000	0.000	0.000	0.000
334	A	337	THR	0	0.043	0.034	43.878	0.001	0.001	0.000	0.000	0.000	0.000
335	A	338	VAL	0	0.013	0.006	39.710	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	TRP	0	0.010	-0.002	39.184	0.002	0.002	0.000	0.000	0.000	0.000
337	A	340	PHE	0	0.023	0.016	40.114	0.001	0.001	0.000	0.000	0.000	0.000
338	A	341	GLN	0	-0.041	-0.031	40.082	0.004	0.004	0.000	0.000	0.000	0.000
339	A	342	SER	0	-0.063	-0.026	35.896	0.003	0.003	0.000	0.000	0.000	0.000
340	A	343	ILE	0	0.025	0.014	36.645	0.002	0.002	0.000	0.000	0.000	0.000
341	A	344	ASN	0	-0.016	-0.017	37.205	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	345	ALA	0	0.010	0.005	33.031	0.002	0.002	0.000	0.000	0.000	0.000
343	A	346	LEU	0	0.001	0.008	33.696	0.001	0.001	0.000	0.000	0.000	0.000
344	A	347	PHE	0	0.044	0.007	34.957	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	348	ILE	0	-0.019	-0.005	32.122	0.000	0.000	0.000	0.000	0.000	0.000
346	A	349	ILE	0	-0.042	-0.029	29.667	0.002	0.002	0.000	0.000	0.000	0.000
347	A	350	LEU	0	-0.012	-0.004	31.680	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	351	LEU	0	-0.005	-0.006	34.341	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	352	ALA	0	-0.015	0.004	31.262	0.001	0.001	0.000	0.000	0.000	0.000
350	A	353	PRO	0	-0.013	0.006	30.229	0.003	0.003	0.000	0.000	0.000	0.000
351	A	354	VAL	0	0.059	0.044	31.875	0.000	0.000	0.000	0.000	0.000	0.000
352	A	355	PHE	0	-0.025	-0.031	35.616	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	356	SER	0	-0.113	-0.063	31.374	0.004	0.004	0.000	0.000	0.000	0.000
354	A	357	TRP	0	-0.020	-0.011	31.084	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	358	ALA	0	-0.039	0.001	34.999	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	369	PRO	0	0.074	0.019	44.128	0.000	0.000	0.000	0.000	0.000	0.000
357	A	370	SER	0	-0.012	-0.009	43.711	0.004	0.004	0.000	0.000	0.000	0.000
358	A	371	SER	0	0.047	0.000	41.730	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	372	ILE	0	0.068	0.026	43.330	0.000	0.000	0.000	0.000	0.000	0.000
360	A	373	THR	0	0.001	0.009	46.691	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	374	LYS	1	0.917	0.970	40.381	-0.052	-0.052	0.000	0.000	0.000	0.000
362	A	375	PHE	0	0.041	0.023	43.652	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	376	VAL	0	0.005	0.001	45.374	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	377	ILE	0	0.014	0.004	45.819	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	378	GLY	0	0.044	0.032	44.753	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	379	ILE	0	-0.005	-0.013	45.501	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	380	LEU	0	0.004	0.002	48.565	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	381	CYS	0	-0.043	-0.017	46.210	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	382	ALA	0	0.034	0.011	46.815	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	383	ALA	0	-0.026	-0.013	48.389	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	384	ALA	0	0.019	0.023	50.783	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	GLY	0	0.034	0.015	49.315	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	386	PHE	0	-0.022	-0.018	48.819	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	387	ALA	0	0.001	0.010	52.845	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	388	VAL	0	-0.007	-0.009	51.480	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	389	MET	0	0.000	0.014	51.559	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	390	MET	0	-0.063	-0.019	53.938	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	391	TYR	0	-0.008	-0.001	57.102	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	392	ALA	0	0.024	0.015	54.476	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	ALA	0	0.004	-0.003	56.517	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	394	GLN	0	0.020	0.000	58.633	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	395	HIS	0	0.007	0.006	58.813	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	396	VAL	0	0.000	0.019	57.339	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LEU	0	-0.036	-0.018	60.458	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	398	SER	0	-0.030	-0.016	63.899	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	SER	0	-0.058	-0.027	61.766	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	400	GLY	0	-0.024	-0.009	63.826	0.000	0.000	0.000	0.000	0.000	0.000
388	A	401	GLY	0	-0.020	-0.009	62.070	0.000	0.000	0.000	0.000	0.000	0.000
389	A	402	ALA	0	-0.033	-0.007	60.697	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	GLY	0	-0.008	-0.002	56.486	0.001	0.001	0.000	0.000	0.000	0.000
391	A	404	VAL	0	0.010	0.009	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	SER	0	0.044	0.015	53.347	0.000	0.000	0.000	0.000	0.000	0.000
393	A	406	PRO	0	0.045	0.015	48.234	0.001	0.001	0.000	0.000	0.000	0.000
394	A	407	LEU	0	0.019	-0.008	47.986	0.002	0.002	0.000	0.000	0.000	0.000
395	A	408	TRP	0	0.032	0.024	49.380	0.002	0.002	0.000	0.000	0.000	0.000
396	A	409	LEU	0	0.017	0.017	47.183	0.002	0.002	0.000	0.000	0.000	0.000
397	A	410	VAL	0	-0.022	-0.005	43.848	0.002	0.002	0.000	0.000	0.000	0.000
398	A	411	MET	0	0.029	0.014	45.262	0.002	0.002	0.000	0.000	0.000	0.000
399	A	412	SER	0	0.031	-0.004	47.288	0.002	0.002	0.000	0.000	0.000	0.000
400	A	413	ILE	0	-0.029	-0.015	41.968	0.003	0.003	0.000	0.000	0.000	0.000
401	A	414	LEU	0	0.009	0.019	41.881	0.003	0.003	0.000	0.000	0.000	0.000
402	A	415	LEU	0	-0.014	-0.002	43.240	0.002	0.002	0.000	0.000	0.000	0.000
403	A	416	LEU	0	-0.005	0.000	43.805	0.003	0.003	0.000	0.000	0.000	0.000
404	A	417	THR	0	-0.016	-0.009	38.187	0.002	0.002	0.000	0.000	0.000	0.000
405	A	418	LEU	0	-0.007	-0.003	40.013	0.003	0.003	0.000	0.000	0.000	0.000
406	A	419	GLY	0	0.020	0.013	42.054	0.002	0.002	0.000	0.000	0.000	0.000
407	A	420	GLU	-1	-0.817	-0.915	37.258	0.052	0.052	0.000	0.000	0.000	0.000
408	A	421	LEU	0	-0.008	0.003	35.304	0.005	0.005	0.000	0.000	0.000	0.000
409	A	422	CYS	0	-0.068	-0.024	38.447	0.002	0.002	0.000	0.000	0.000	0.000
410	A	423	LEU	0	-0.031	-0.012	40.707	0.001	0.001	0.000	0.000	0.000	0.000
411	A	424	SER	0	-0.027	-0.038	37.075	0.004	0.004	0.000	0.000	0.000	0.000
412	A	425	PRO	0	-0.035	-0.008	34.296	0.005	0.005	0.000	0.000	0.000	0.000
413	A	426	ILE	0	-0.006	0.001	35.808	0.004	0.004	0.000	0.000	0.000	0.000
414	A	427	GLY	0	0.015	0.030	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	428	LEU	0	0.020	0.014	36.970	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.076	0.037	37.012	0.000	0.000	0.000	0.000	0.000	0.000
417	A	430	THR	0	-0.011	-0.009	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	431	MET	0	-0.011	0.006	42.493	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	432	THR	0	-0.025	-0.022	39.428	0.000	0.000	0.000	0.000	0.000	0.000
420	A	433	LEU	0	-0.020	-0.005	41.397	0.000	0.000	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.011	-0.001	43.222	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	435	ALA	0	0.036	0.013	45.247	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	436	PRO	0	-0.028	-0.016	47.196	0.001	0.001	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.761	-0.889	45.797	0.064	0.064	0.000	0.000	0.000	0.000
425	A	438	ARG	1	0.852	0.921	46.093	-0.047	-0.047	0.000	0.000	0.000	0.000
426	A	439	MET	0	-0.012	0.011	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.811	0.886	42.463	-0.066	-0.066	0.000	0.000	0.000	0.000
428	A	441	GLY	0	0.016	0.015	41.294	0.003	0.003	0.000	0.000	0.000	0.000
429	A	442	GLN	0	0.012	-0.001	41.887	0.001	0.001	0.000	0.000	0.000	0.000
430	A	443	VAL	0	-0.027	-0.006	42.139	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	444	MET	0	0.047	0.026	36.152	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	445	GLY	0	0.053	0.030	40.282	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	446	LEU	0	0.012	0.006	42.522	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	447	TRP	0	0.074	0.018	38.894	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	448	PHE	0	-0.014	0.001	35.977	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	449	CYS	0	-0.014	-0.001	41.956	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	450	ALA	0	0.019	0.015	45.326	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	451	SER	0	0.000	-0.016	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	452	SER	0	-0.067	-0.035	43.655	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	453	LEU	0	-0.010	-0.004	45.072	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	454	GLY	0	0.057	0.024	46.679	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	455	ASN	0	-0.062	-0.055	42.267	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	456	LEU	0	-0.015	0.009	46.180	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	457	ALA	0	0.021	0.011	49.385	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	458	ALA	0	0.004	-0.004	47.488	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	459	GLY	0	0.023	0.014	49.443	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	460	LEU	0	-0.017	0.010	50.313	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	461	ILE	0	-0.001	-0.004	52.521	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	462	GLY	0	0.009	0.002	51.393	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	463	GLY	0	-0.007	-0.011	52.418	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	464	HIS	0	-0.074	-0.047	55.144	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	465	VAL	0	-0.053	-0.019	53.174	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	466	LYS	1	0.797	0.902	56.578	-0.019	-0.019	0.000	0.000	0.000	0.000
454	A	467	ALA	0	0.050	0.008	58.271	0.000	0.000	0.000	0.000	0.000	0.000
455	A	468	ASP	-1	-0.862	-0.920	61.069	0.015	0.015	0.000	0.000	0.000	0.000
456	A	469	GLN	0	-0.026	-0.009	61.466	0.001	0.001	0.000	0.000	0.000	0.000
457	A	470	LEU	0	0.015	0.009	59.456	0.000	0.000	0.000	0.000	0.000	0.000
458	A	471	ASP	-1	-0.855	-0.932	62.296	0.014	0.014	0.000	0.000	0.000	0.000
459	A	472	MET	0	-0.006	-0.003	63.301	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	LEU	0	0.001	0.027	56.094	0.001	0.001	0.000	0.000	0.000	0.000
461	A	474	PRO	0	0.023	0.000	58.875	0.001	0.001	0.000	0.000	0.000	0.000
462	A	475	THR	0	0.007	-0.007	60.050	0.001	0.001	0.000	0.000	0.000	0.000
463	A	476	LEU	0	-0.008	0.012	56.340	0.001	0.001	0.000	0.000	0.000	0.000
464	A	477	PHE	0	0.026	0.007	52.936	0.002	0.002	0.000	0.000	0.000	0.000
465	A	478	ALA	0	0.057	0.018	56.342	0.001	0.001	0.000	0.000	0.000	0.000
466	A	479	ARG	1	0.901	0.947	58.773	-0.019	-0.019	0.000	0.000	0.000	0.000
467	A	480	CYS	0	-0.020	-0.002	53.392	0.001	0.001	0.000	0.000	0.000	0.000
468	A	481	SER	0	-0.030	-0.024	54.443	0.001	0.001	0.000	0.000	0.000	0.000
469	A	482	ILE	0	0.027	-0.004	55.489	0.001	0.001	0.000	0.000	0.000	0.000
470	A	483	ALA	0	0.016	0.023	55.710	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	LEU	0	0.005	0.012	50.055	0.001	0.001	0.000	0.000	0.000	0.000
472	A	485	VAL	0	0.009	0.001	53.671	0.001	0.001	0.000	0.000	0.000	0.000
473	A	486	ILE	0	0.001	0.004	55.952	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	CYS	0	-0.044	-0.020	52.786	0.001	0.001	0.000	0.000	0.000	0.000
475	A	488	ALA	0	0.005	-0.001	52.366	0.001	0.001	0.000	0.000	0.000	0.000
476	A	489	ALA	0	0.004	-0.002	53.582	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	VAL	0	0.010	-0.006	56.931	0.000	0.000	0.000	0.000	0.000	0.000
478	A	491	LEU	0	0.002	-0.002	50.215	0.001	0.001	0.000	0.000	0.000	0.000
479	A	492	ILE	0	-0.008	-0.011	53.014	0.001	0.001	0.000	0.000	0.000	0.000
480	A	493	LEU	0	-0.016	0.003	54.873	0.000	0.000	0.000	0.000	0.000	0.000
481	A	494	LEU	0	0.003	0.004	54.997	0.000	0.000	0.000	0.000	0.000	0.000
482	A	495	ILE	0	-0.023	-0.004	50.303	0.001	0.001	0.000	0.000	0.000	0.000
483	A	496	VAL	0	-0.015	-0.002	52.962	0.001	0.001	0.000	0.000	0.000	0.000
484	A	497	PRO	0	0.031	0.016	55.374	0.001	0.001	0.000	0.000	0.000	0.000
485	A	498	ILE	0	0.022	0.011	50.126	0.002	0.002	0.000	0.000	0.000	0.000
486	A	499	ARG	1	0.936	0.949	50.339	-0.031	-0.031	0.000	0.000	0.000	0.000
487	A	500	ARG	1	0.884	0.943	51.304	-0.037	-0.037	0.000	0.000	0.000	0.000
488	A	501	LEU	0	-0.038	-0.008	52.439	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	MET	0	-0.041	0.005	46.915	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)