FMO DATABASE

FMODB ID: MVZGZ

Calculation Name: 3TU3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TU3

Chain ID: B

ChEMBL ID:

UniProt ID: O66100

Base Structure: X-ray

Registration Date: 2023-06-26

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	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9753193.406737
FMO2-HF: Nuclear repulsion	9553344.986003
FMO2-HF: Total energy	-199848.420734
FMO2-MP2: Total energy	-200435.839975

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(B:55:LEU)

Summations of interaction energy for fragment #1(B:55:LEU)

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.
-10.664	-6.706	3.701	-2.918	-4.741	-0.015

Interaction energy analysis for fragmet #1(B:55:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	57	GLU	-1	-0.849	-0.936	3.533	-4.073	-2.430	0.004	-0.735	-0.912	0.002
4	B	58	SER	0	-0.001	0.029	6.123	-0.122	-0.122	0.000	0.000	0.000	0.000
5	B	59	VAL	0	-0.090	-0.037	1.987	0.196	0.209	3.275	-0.978	-2.311	-0.005
6	B	60	SER	0	-0.038	-0.036	2.830	-4.698	-2.566	0.423	-1.196	-1.358	-0.012
7	B	61	ASP	-1	-0.901	-0.939	4.576	-1.847	-1.677	-0.001	-0.009	-0.160	0.000
8	B	62	VAL	0	-0.033	-0.032	4.878	0.130	0.130	0.000	0.000	0.000	0.000
9	B	63	ARG	1	0.940	0.979	7.534	0.720	0.720	0.000	0.000	0.000	0.000
10	B	64	PHE	0	0.002	0.003	11.019	0.005	0.005	0.000	0.000	0.000	0.000
11	B	65	SER	0	-0.024	-0.024	13.501	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	66	SER	0	0.001	0.013	15.693	0.023	0.023	0.000	0.000	0.000	0.000
13	B	67	PRO	0	0.028	-0.003	17.662	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	68	GLN	0	0.029	0.022	16.291	0.041	0.041	0.000	0.000	0.000	0.000
15	B	69	GLY	0	0.032	0.025	18.582	-0.024	-0.024	0.000	0.000	0.000	0.000
16	B	70	GLN	0	-0.075	-0.054	14.044	-0.053	-0.053	0.000	0.000	0.000	0.000
17	B	71	GLY	0	0.043	0.020	18.347	0.002	0.002	0.000	0.000	0.000	0.000
18	B	72	GLU	-1	-0.984	-0.993	20.021	-0.119	-0.119	0.000	0.000	0.000	0.000
19	B	73	SER	0	-0.038	-0.028	23.723	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	74	ARG	1	0.919	0.963	26.165	0.176	0.176	0.000	0.000	0.000	0.000
21	B	75	THR	0	-0.012	-0.031	29.801	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	76	LEU	0	-0.059	-0.023	31.018	0.003	0.003	0.000	0.000	0.000	0.000
23	B	77	THR	0	-0.010	-0.008	34.212	0.004	0.004	0.000	0.000	0.000	0.000
24	B	78	ASP	-1	-0.935	-0.982	35.713	-0.067	-0.067	0.000	0.000	0.000	0.000
25	B	79	SER	0	0.010	-0.008	37.767	0.005	0.005	0.000	0.000	0.000	0.000
26	B	80	ALA	0	0.006	0.020	39.578	0.004	0.004	0.000	0.000	0.000	0.000
27	B	81	GLY	0	0.008	0.002	41.597	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	82	PRO	0	-0.007	-0.015	43.861	0.001	0.001	0.000	0.000	0.000	0.000
29	B	83	ARG	1	0.853	0.922	39.077	0.065	0.065	0.000	0.000	0.000	0.000
30	B	84	GLN	0	-0.016	0.003	39.918	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	85	ILE	0	0.021	0.013	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	86	THR	0	0.024	0.021	32.977	0.002	0.002	0.000	0.000	0.000	0.000
33	B	87	LEU	0	-0.011	0.006	31.935	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	88	ARG	1	0.878	0.959	28.103	0.103	0.103	0.000	0.000	0.000	0.000
35	B	89	GLN	0	-0.046	-0.016	26.563	0.001	0.001	0.000	0.000	0.000	0.000
36	B	90	PHE	0	-0.018	-0.005	21.891	0.007	0.007	0.000	0.000	0.000	0.000
37	B	91	GLU	-1	-0.833	-0.897	20.710	-0.217	-0.217	0.000	0.000	0.000	0.000
38	B	92	ASN	0	-0.041	-0.023	17.748	0.015	0.015	0.000	0.000	0.000	0.000
39	B	93	GLY	0	-0.022	-0.010	20.882	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	94	VAL	0	0.018	0.016	20.239	0.016	0.016	0.000	0.000	0.000	0.000
41	B	95	THR	0	-0.021	-0.020	23.420	0.016	0.016	0.000	0.000	0.000	0.000
42	B	96	GLU	-1	-0.902	-0.953	25.989	-0.123	-0.123	0.000	0.000	0.000	0.000
43	B	97	LEU	0	0.006	0.001	27.642	0.006	0.006	0.000	0.000	0.000	0.000
44	B	98	GLN	0	-0.003	-0.010	30.909	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	99	LEU	0	0.002	0.014	32.985	0.000	0.000	0.000	0.000	0.000	0.000
46	B	100	SER	0	0.066	0.037	36.450	0.001	0.001	0.000	0.000	0.000	0.000
47	B	101	ARG	1	0.861	0.930	36.371	0.042	0.042	0.000	0.000	0.000	0.000
48	B	102	PRO	0	-0.015	0.014	38.583	0.001	0.001	0.000	0.000	0.000	0.000
49	B	103	PRO	0	0.008	-0.006	41.529	0.004	0.004	0.000	0.000	0.000	0.000
50	B	104	LEU	0	0.024	0.018	45.020	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	105	THR	0	0.003	-0.003	46.548	0.001	0.001	0.000	0.000	0.000	0.000
52	B	106	SER	0	-0.022	0.014	46.431	0.002	0.002	0.000	0.000	0.000	0.000
53	B	107	LEU	0	0.037	0.018	47.975	0.001	0.001	0.000	0.000	0.000	0.000
54	B	108	VAL	0	0.019	-0.005	46.538	0.000	0.000	0.000	0.000	0.000	0.000
55	B	109	LEU	0	-0.039	-0.026	49.511	0.002	0.002	0.000	0.000	0.000	0.000
56	B	110	SER	0	0.033	0.011	47.602	0.000	0.000	0.000	0.000	0.000	0.000
57	B	111	GLY	0	0.053	0.033	50.266	0.002	0.002	0.000	0.000	0.000	0.000
58	B	112	GLY	0	0.038	-0.016	53.175	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	113	GLY	0	0.003	0.008	56.602	0.001	0.001	0.000	0.000	0.000	0.000
60	B	114	ALA	0	0.028	0.006	59.849	0.000	0.000	0.000	0.000	0.000	0.000
61	B	115	LYS	1	0.956	0.970	53.854	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	116	GLY	0	0.036	0.023	57.368	0.000	0.000	0.000	0.000	0.000	0.000
63	B	117	ALA	0	-0.032	-0.016	58.384	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	118	ALA	0	0.054	0.022	56.477	0.000	0.000	0.000	0.000	0.000	0.000
65	B	119	TYR	0	0.018	-0.009	53.464	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	120	PRO	0	0.004	0.000	57.599	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	121	GLY	0	0.054	0.035	57.971	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	122	ALA	0	0.008	0.000	53.691	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	123	MET	0	-0.042	-0.016	54.876	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	124	LEU	0	0.009	0.007	57.451	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	125	ALA	0	0.060	0.044	53.874	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	126	LEU	0	-0.023	-0.018	51.268	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	127	GLU	-1	-0.969	-0.988	54.719	-0.018	-0.018	0.000	0.000	0.000	0.000
74	B	128	GLU	-1	-0.914	-0.943	56.783	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	129	LYS	1	0.841	0.927	52.094	0.016	0.016	0.000	0.000	0.000	0.000
76	B	130	GLY	0	-0.002	0.011	53.805	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	131	MET	0	-0.040	-0.034	48.177	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	132	LEU	0	0.027	0.018	53.143	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	133	ASP	-1	-0.878	-0.948	55.542	-0.026	-0.026	0.000	0.000	0.000	0.000
80	B	134	GLY	0	0.005	0.002	52.159	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	135	ILE	0	-0.012	0.007	50.470	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	136	ARG	1	0.815	0.903	50.461	0.035	0.035	0.000	0.000	0.000	0.000
83	B	137	SER	0	0.027	0.015	50.022	0.000	0.000	0.000	0.000	0.000	0.000
84	B	138	MET	0	-0.039	-0.002	51.744	0.001	0.001	0.000	0.000	0.000	0.000
85	B	139	SER	0	0.059	0.022	49.289	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	140	GLY	0	-0.008	0.009	51.978	0.001	0.001	0.000	0.000	0.000	0.000
87	B	141	SER	0	0.075	0.025	50.150	0.000	0.000	0.000	0.000	0.000	0.000
88	B	142	SER	0	-0.032	-0.011	52.583	0.002	0.002	0.000	0.000	0.000	0.000
89	B	143	ALA	0	0.039	0.003	55.280	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	144	GLY	0	-0.010	0.014	54.809	0.000	0.000	0.000	0.000	0.000	0.000
91	B	145	GLY	0	-0.006	-0.009	55.894	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	146	ILE	0	0.016	0.002	57.331	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	147	THR	0	-0.027	-0.012	57.641	0.000	0.000	0.000	0.000	0.000	0.000
94	B	148	ALA	0	0.041	0.027	55.420	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	149	ALA	0	0.030	0.001	57.325	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	150	LEU	0	-0.017	-0.010	60.342	0.000	0.000	0.000	0.000	0.000	0.000
97	B	151	LEU	0	0.022	0.016	57.343	0.000	0.000	0.000	0.000	0.000	0.000
98	B	152	ALA	0	0.011	0.016	57.696	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	153	SER	0	-0.070	-0.057	59.203	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	154	GLY	0	0.045	0.022	61.867	0.000	0.000	0.000	0.000	0.000	0.000
101	B	155	MET	0	-0.070	-0.016	63.154	0.001	0.001	0.000	0.000	0.000	0.000
102	B	156	SER	0	0.030	0.024	62.857	0.000	0.000	0.000	0.000	0.000	0.000
103	B	157	PRO	0	0.080	0.035	60.388	0.001	0.001	0.000	0.000	0.000	0.000
104	B	158	ALA	0	0.037	0.024	62.700	0.001	0.001	0.000	0.000	0.000	0.000
105	B	159	ALA	0	-0.028	-0.019	66.139	0.001	0.001	0.000	0.000	0.000	0.000
106	B	160	PHE	0	0.042	0.004	60.239	0.001	0.001	0.000	0.000	0.000	0.000
107	B	161	LYS	1	0.944	0.980	64.237	0.008	0.008	0.000	0.000	0.000	0.000
108	B	162	THR	0	-0.048	-0.015	65.219	0.001	0.001	0.000	0.000	0.000	0.000
109	B	163	LEU	0	-0.040	-0.024	66.633	0.001	0.001	0.000	0.000	0.000	0.000
110	B	164	SER	0	0.011	-0.018	63.552	0.000	0.000	0.000	0.000	0.000	0.000
111	B	165	ASP	-1	-0.860	-0.921	65.726	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	166	LYS	1	0.881	0.953	67.698	0.008	0.008	0.000	0.000	0.000	0.000
113	B	167	MET	0	-0.031	0.006	65.679	0.000	0.000	0.000	0.000	0.000	0.000
114	B	168	ASP	-1	-0.853	-0.939	67.822	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	169	LEU	0	-0.009	-0.019	61.383	0.000	0.000	0.000	0.000	0.000	0.000
116	B	170	ILE	0	0.012	0.002	64.219	0.000	0.000	0.000	0.000	0.000	0.000
117	B	171	SER	0	0.028	0.031	66.067	0.000	0.000	0.000	0.000	0.000	0.000
118	B	172	LEU	0	-0.039	-0.011	67.470	0.000	0.000	0.000	0.000	0.000	0.000
119	B	173	LEU	0	-0.047	-0.032	61.781	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	174	ASP	-1	-0.968	-0.971	65.916	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	175	SER	0	-0.021	-0.024	67.654	0.000	0.000	0.000	0.000	0.000	0.000
122	B	176	SER	0	0.047	0.024	66.189	0.000	0.000	0.000	0.000	0.000	0.000
123	B	177	ASN	0	0.019	0.012	68.703	0.001	0.001	0.000	0.000	0.000	0.000
124	B	178	LYS	1	0.944	0.960	68.078	0.003	0.003	0.000	0.000	0.000	0.000
125	B	179	LYS	1	0.829	0.926	65.354	0.007	0.007	0.000	0.000	0.000	0.000
126	B	180	LEU	0	0.054	0.031	64.140	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	181	LYS	1	0.927	0.958	65.667	0.009	0.009	0.000	0.000	0.000	0.000
128	B	182	LEU	0	0.034	0.033	61.243	0.000	0.000	0.000	0.000	0.000	0.000
129	B	183	PHE	0	0.007	0.006	59.499	0.000	0.000	0.000	0.000	0.000	0.000
130	B	184	GLN	0	-0.003	-0.006	63.147	0.000	0.000	0.000	0.000	0.000	0.000
131	B	185	HIS	0	0.038	0.002	66.334	0.000	0.000	0.000	0.000	0.000	0.000
132	B	186	ILE	0	-0.061	-0.007	59.677	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	187	SER	0	-0.039	-0.012	62.399	0.000	0.000	0.000	0.000	0.000	0.000
134	B	188	SER	0	-0.035	-0.010	64.410	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	204	GLY	0	0.083	0.040	53.518	0.000	0.000	0.000	0.000	0.000	0.000
136	B	205	PHE	0	0.039	-0.003	54.181	0.000	0.000	0.000	0.000	0.000	0.000
137	B	206	SER	0	0.027	0.013	53.747	0.001	0.001	0.000	0.000	0.000	0.000
138	B	207	GLU	-1	-0.865	-0.940	55.392	-0.029	-0.029	0.000	0.000	0.000	0.000
139	B	208	LEU	0	-0.057	-0.023	57.992	0.001	0.001	0.000	0.000	0.000	0.000
140	B	209	LEU	0	-0.033	-0.025	58.175	0.001	0.001	0.000	0.000	0.000	0.000
141	B	210	LEU	0	0.041	0.010	57.802	0.001	0.001	0.000	0.000	0.000	0.000
142	B	211	ASN	0	0.008	0.002	61.745	0.000	0.000	0.000	0.000	0.000	0.000
143	B	212	VAL	0	-0.070	-0.042	63.541	0.001	0.001	0.000	0.000	0.000	0.000
144	B	213	LEU	0	-0.015	0.000	62.639	0.001	0.001	0.000	0.000	0.000	0.000
145	B	214	PRO	0	0.031	0.013	66.637	0.001	0.001	0.000	0.000	0.000	0.000
146	B	215	ARG	1	0.865	0.970	67.260	0.015	0.015	0.000	0.000	0.000	0.000
147	B	216	ILE	0	-0.073	-0.039	66.567	0.001	0.001	0.000	0.000	0.000	0.000
148	B	217	ASP	-1	-0.903	-0.942	70.665	-0.012	-0.012	0.000	0.000	0.000	0.000
149	B	218	SER	0	-0.078	-0.069	68.683	0.001	0.001	0.000	0.000	0.000	0.000
150	B	219	ARG	1	0.876	0.951	70.943	0.015	0.015	0.000	0.000	0.000	0.000
151	B	220	ALA	0	-0.021	-0.028	72.212	0.000	0.000	0.000	0.000	0.000	0.000
152	B	221	GLU	-1	-0.877	-0.934	69.862	-0.006	-0.006	0.000	0.000	0.000	0.000
153	B	222	PRO	0	0.011	-0.001	71.905	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	223	LEU	0	0.057	0.033	64.609	0.000	0.000	0.000	0.000	0.000	0.000
155	B	224	GLU	-1	-0.733	-0.871	67.728	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	225	ARG	1	0.827	0.891	68.998	0.010	0.010	0.000	0.000	0.000	0.000
157	B	226	LEU	0	0.020	0.017	69.311	0.000	0.000	0.000	0.000	0.000	0.000
158	B	227	LEU	0	0.026	0.014	64.168	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	228	ARG	1	0.878	0.960	67.750	0.012	0.012	0.000	0.000	0.000	0.000
160	B	229	ASP	-1	-0.857	-0.914	69.468	-0.013	-0.013	0.000	0.000	0.000	0.000
161	B	230	GLU	-1	-0.919	-0.972	68.303	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	231	THR	0	-0.033	-0.034	64.442	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	232	ARG	1	0.874	0.944	67.016	0.014	0.014	0.000	0.000	0.000	0.000
164	B	233	LYS	1	0.944	0.976	69.801	0.013	0.013	0.000	0.000	0.000	0.000
165	B	234	ALA	0	-0.024	-0.003	66.181	0.000	0.000	0.000	0.000	0.000	0.000
166	B	235	VAL	0	0.075	0.034	64.973	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	236	LEU	0	-0.043	-0.030	67.419	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	237	GLY	0	-0.003	0.010	70.530	0.000	0.000	0.000	0.000	0.000	0.000
169	B	238	GLN	0	0.015	-0.003	64.805	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	239	ILE	0	0.000	0.012	67.839	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	240	ALA	0	-0.028	-0.014	69.364	0.000	0.000	0.000	0.000	0.000	0.000
172	B	241	THR	0	-0.042	-0.015	69.010	0.000	0.000	0.000	0.000	0.000	0.000
173	B	242	HIS	1	0.860	0.929	64.822	0.023	0.023	0.000	0.000	0.000	0.000
174	B	243	PRO	0	0.093	0.036	69.467	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	244	GLU	-1	-0.811	-0.886	69.216	-0.025	-0.025	0.000	0.000	0.000	0.000
176	B	245	VAL	0	0.012	0.009	65.682	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	246	ALA	0	-0.016	-0.014	68.551	0.000	0.000	0.000	0.000	0.000	0.000
178	B	247	ARG	1	0.796	0.883	71.487	0.026	0.026	0.000	0.000	0.000	0.000
179	B	248	GLN	0	-0.033	-0.003	67.729	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	249	PRO	0	0.049	0.015	70.536	0.001	0.001	0.000	0.000	0.000	0.000
181	B	250	THR	0	0.010	-0.008	66.424	0.000	0.000	0.000	0.000	0.000	0.000
182	B	251	VAL	0	0.015	0.024	66.674	0.000	0.000	0.000	0.000	0.000	0.000
183	B	252	ALA	0	0.029	0.018	69.111	0.001	0.001	0.000	0.000	0.000	0.000
184	B	253	ALA	0	-0.031	-0.015	70.819	0.001	0.001	0.000	0.000	0.000	0.000
185	B	254	ILE	0	0.002	0.002	65.893	0.001	0.001	0.000	0.000	0.000	0.000
186	B	255	ALA	0	0.010	0.002	70.215	0.001	0.001	0.000	0.000	0.000	0.000
187	B	256	SER	0	-0.014	-0.005	72.567	0.001	0.001	0.000	0.000	0.000	0.000
188	B	257	ARG	1	0.862	0.904	67.756	0.022	0.022	0.000	0.000	0.000	0.000
189	B	258	LEU	0	-0.028	0.010	68.795	0.001	0.001	0.000	0.000	0.000	0.000
190	B	259	GLN	0	-0.005	-0.009	73.027	0.001	0.001	0.000	0.000	0.000	0.000
191	B	260	SER	0	-0.108	-0.056	75.870	0.001	0.001	0.000	0.000	0.000	0.000
192	B	261	GLY	0	0.021	0.003	76.131	0.001	0.001	0.000	0.000	0.000	0.000
193	B	262	SER	0	-0.038	-0.015	71.475	0.000	0.000	0.000	0.000	0.000	0.000
194	B	263	GLY	0	-0.015	-0.020	69.354	0.000	0.000	0.000	0.000	0.000	0.000
195	B	264	VAL	0	0.021	0.012	63.971	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	265	THR	0	0.020	0.021	63.845	0.000	0.000	0.000	0.000	0.000	0.000
197	B	266	PHE	0	0.026	0.000	57.449	0.000	0.000	0.000	0.000	0.000	0.000
198	B	267	GLY	0	0.064	0.028	59.648	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	268	ASP	-1	-0.806	-0.866	61.212	-0.024	-0.024	0.000	0.000	0.000	0.000
200	B	269	LEU	0	-0.034	-0.025	59.618	0.000	0.000	0.000	0.000	0.000	0.000
201	B	270	ASP	-1	-0.895	-0.942	55.921	-0.036	-0.036	0.000	0.000	0.000	0.000
202	B	271	ARG	1	0.941	0.967	58.552	0.029	0.029	0.000	0.000	0.000	0.000
203	B	272	LEU	0	-0.024	-0.023	61.247	0.000	0.000	0.000	0.000	0.000	0.000
204	B	273	SER	0	-0.031	0.002	57.274	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	274	ALA	0	-0.007	0.005	57.689	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	275	TYR	0	-0.044	-0.028	58.695	0.000	0.000	0.000	0.000	0.000	0.000
207	B	276	ILE	0	-0.072	-0.039	61.579	0.000	0.000	0.000	0.000	0.000	0.000
208	B	277	PRO	0	0.054	0.029	57.749	0.000	0.000	0.000	0.000	0.000	0.000
209	B	278	GLN	0	0.008	-0.009	58.159	0.000	0.000	0.000	0.000	0.000	0.000
210	B	279	ILE	0	-0.050	-0.001	60.374	0.001	0.001	0.000	0.000	0.000	0.000
211	B	280	LYS	1	0.748	0.873	55.428	0.026	0.026	0.000	0.000	0.000	0.000
212	B	281	THR	0	0.061	0.034	52.972	0.002	0.002	0.000	0.000	0.000	0.000
213	B	282	LEU	0	-0.050	-0.024	55.103	0.001	0.001	0.000	0.000	0.000	0.000
214	B	283	ASN	0	0.022	0.006	50.825	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	284	ILE	0	-0.017	-0.012	53.612	0.001	0.001	0.000	0.000	0.000	0.000
216	B	285	THR	0	0.004	0.012	49.461	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	286	GLY	0	0.031	0.011	52.744	0.002	0.002	0.000	0.000	0.000	0.000
218	B	287	THR	0	-0.037	-0.017	49.391	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	288	ALA	0	0.008	0.007	52.576	0.002	0.002	0.000	0.000	0.000	0.000
220	B	289	MET	0	-0.061	-0.011	52.582	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	290	PHE	0	0.041	0.005	54.826	0.000	0.000	0.000	0.000	0.000	0.000
222	B	291	GLU	-1	-0.925	-0.966	55.061	-0.010	-0.010	0.000	0.000	0.000	0.000
223	B	292	GLY	0	-0.036	-0.022	54.286	0.000	0.000	0.000	0.000	0.000	0.000
224	B	293	ARG	1	0.919	0.936	48.400	0.015	0.015	0.000	0.000	0.000	0.000
225	B	294	PRO	0	0.022	0.020	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	295	GLN	0	0.018	0.008	49.859	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	296	LEU	0	0.014	0.015	46.665	0.001	0.001	0.000	0.000	0.000	0.000
228	B	297	VAL	0	-0.018	-0.012	50.648	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	298	VAL	0	0.017	0.002	49.887	0.001	0.001	0.000	0.000	0.000	0.000
230	B	299	PHE	0	0.000	0.000	53.303	0.000	0.000	0.000	0.000	0.000	0.000
231	B	300	ASN	0	0.113	0.063	51.494	0.000	0.000	0.000	0.000	0.000	0.000
232	B	301	ALA	0	0.038	0.007	55.442	0.001	0.001	0.000	0.000	0.000	0.000
233	B	302	SER	0	-0.048	-0.017	52.548	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	303	HIS	0	0.026	0.001	50.414	0.000	0.000	0.000	0.000	0.000	0.000
235	B	304	THR	0	-0.037	-0.030	55.595	0.001	0.001	0.000	0.000	0.000	0.000
236	B	305	PRO	0	0.017	0.023	58.396	0.001	0.001	0.000	0.000	0.000	0.000
237	B	306	ASP	-1	-0.889	-0.954	60.463	-0.025	-0.025	0.000	0.000	0.000	0.000
238	B	307	LEU	0	-0.055	-0.004	60.620	0.001	0.001	0.000	0.000	0.000	0.000
239	B	308	GLU	-1	-0.811	-0.919	63.321	-0.017	-0.017	0.000	0.000	0.000	0.000
240	B	309	VAL	0	0.045	0.005	61.057	0.001	0.001	0.000	0.000	0.000	0.000
241	B	310	ALA	0	-0.018	0.005	62.671	0.001	0.001	0.000	0.000	0.000	0.000
242	B	311	GLN	0	0.024	0.011	64.967	0.000	0.000	0.000	0.000	0.000	0.000
243	B	312	ALA	0	0.012	0.013	59.659	0.001	0.001	0.000	0.000	0.000	0.000
244	B	313	ALA	0	0.013	0.003	60.100	0.000	0.000	0.000	0.000	0.000	0.000
245	B	314	HIS	0	-0.070	-0.036	61.178	0.002	0.002	0.000	0.000	0.000	0.000
246	B	315	ILE	0	0.001	-0.002	60.260	0.001	0.001	0.000	0.000	0.000	0.000
247	B	316	SER	0	-0.008	0.015	56.641	0.001	0.001	0.000	0.000	0.000	0.000
248	B	317	GLY	0	-0.036	-0.016	58.051	0.001	0.001	0.000	0.000	0.000	0.000
249	B	318	SER	0	-0.111	-0.071	60.106	0.001	0.001	0.000	0.000	0.000	0.000
250	B	319	PHE	0	-0.011	-0.002	56.584	0.001	0.001	0.000	0.000	0.000	0.000
251	B	320	PRO	0	0.003	0.008	55.270	0.001	0.001	0.000	0.000	0.000	0.000
252	B	349	ILE	0	-0.019	-0.034	49.230	0.001	0.001	0.000	0.000	0.000	0.000
253	B	350	ASN	0	0.037	0.025	47.679	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	351	VAL	0	0.009	0.003	47.396	0.000	0.000	0.000	0.000	0.000	0.000
255	B	352	PRO	0	0.002	0.007	42.545	0.000	0.000	0.000	0.000	0.000	0.000
256	B	353	VAL	0	0.081	0.036	42.839	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	354	PRO	0	0.020	-0.004	39.630	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	355	GLU	-1	-0.786	-0.870	41.814	-0.034	-0.034	0.000	0.000	0.000	0.000
259	B	356	MET	0	-0.098	-0.042	44.605	0.000	0.000	0.000	0.000	0.000	0.000
260	B	357	ILE	0	-0.041	0.002	41.020	0.000	0.000	0.000	0.000	0.000	0.000
261	B	358	ASP	-1	-0.890	-0.940	42.790	-0.041	-0.041	0.000	0.000	0.000	0.000
262	B	359	LYS	1	0.908	0.950	35.994	0.067	0.067	0.000	0.000	0.000	0.000
263	B	360	ASN	0	0.022	0.001	39.852	0.002	0.002	0.000	0.000	0.000	0.000
264	B	361	PHE	0	-0.053	-0.027	38.017	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	362	ASP	-1	-0.858	-0.921	37.350	-0.081	-0.081	0.000	0.000	0.000	0.000
266	B	363	SER	0	-0.084	-0.058	36.739	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	364	GLY	0	0.011	0.007	33.672	-0.009	-0.009	0.000	0.000	0.000	0.000
268	B	365	PRO	0	-0.013	-0.012	30.523	0.005	0.005	0.000	0.000	0.000	0.000
269	B	366	LEU	0	-0.041	-0.015	32.746	0.005	0.005	0.000	0.000	0.000	0.000
270	B	367	ARG	1	0.848	0.933	34.966	0.057	0.057	0.000	0.000	0.000	0.000
271	B	368	ARG	1	0.987	0.989	37.399	0.056	0.056	0.000	0.000	0.000	0.000
272	B	369	ASN	0	-0.074	-0.057	41.015	0.000	0.000	0.000	0.000	0.000	0.000
273	B	370	ASP	-1	-0.713	-0.824	40.504	-0.045	-0.045	0.000	0.000	0.000	0.000
274	B	371	ASN	0	-0.039	-0.033	41.901	0.002	0.002	0.000	0.000	0.000	0.000
275	B	372	LEU	0	0.011	0.010	44.296	0.000	0.000	0.000	0.000	0.000	0.000
276	B	373	ILE	0	-0.016	-0.016	42.726	0.000	0.000	0.000	0.000	0.000	0.000
277	B	374	LEU	0	-0.018	-0.007	46.737	0.002	0.002	0.000	0.000	0.000	0.000
278	B	375	GLU	-1	-0.869	-0.942	44.158	-0.009	-0.009	0.000	0.000	0.000	0.000
279	B	376	PHE	0	-0.070	-0.034	48.789	0.001	0.001	0.000	0.000	0.000	0.000
280	B	377	GLU	-1	-0.957	-0.966	47.181	0.005	0.005	0.000	0.000	0.000	0.000
281	B	395	LYS	1	0.974	0.975	24.920	-0.018	-0.018	0.000	0.000	0.000	0.000
282	B	396	GLY	0	-0.003	0.010	29.613	0.003	0.003	0.000	0.000	0.000	0.000
283	B	397	TRP	0	-0.034	-0.033	20.767	0.001	0.001	0.000	0.000	0.000	0.000
284	B	398	VAL	0	0.042	0.018	26.448	0.003	0.003	0.000	0.000	0.000	0.000
285	B	399	VAL	0	-0.030	-0.016	19.920	0.000	0.000	0.000	0.000	0.000	0.000
286	B	400	GLY	0	0.029	0.029	22.487	-0.014	-0.014	0.000	0.000	0.000	0.000
287	B	401	VAL	0	-0.011	0.002	22.762	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	402	PRO	0	0.008	0.008	18.265	-0.004	-0.004	0.000	0.000	0.000	0.000
289	B	413	GLU	-1	-0.838	-0.942	34.753	-0.051	-0.051	0.000	0.000	0.000	0.000
290	B	414	GLY	0	0.010	0.012	32.980	0.003	0.003	0.000	0.000	0.000	0.000
291	B	415	LEU	0	0.050	0.002	33.928	0.002	0.002	0.000	0.000	0.000	0.000
292	B	416	GLU	-1	-0.994	-0.990	29.661	-0.030	-0.030	0.000	0.000	0.000	0.000
293	B	417	GLU	-1	-0.774	-0.902	33.960	-0.048	-0.048	0.000	0.000	0.000	0.000
294	B	418	LEU	0	-0.010	0.000	35.547	0.002	0.002	0.000	0.000	0.000	0.000
295	B	419	ARG	1	0.925	0.971	33.721	0.016	0.016	0.000	0.000	0.000	0.000
296	B	420	GLU	-1	-0.952	-0.967	34.460	-0.035	-0.035	0.000	0.000	0.000	0.000
297	B	421	GLN	0	-0.005	-0.001	38.870	0.000	0.000	0.000	0.000	0.000	0.000
298	B	422	THR	0	-0.040	-0.015	41.901	0.001	0.001	0.000	0.000	0.000	0.000
299	B	423	VAL	0	-0.033	-0.011	43.806	0.002	0.002	0.000	0.000	0.000	0.000
300	B	424	VAL	0	-0.008	-0.005	45.194	0.000	0.000	0.000	0.000	0.000	0.000
301	B	425	VAL	0	-0.043	-0.034	47.879	0.000	0.000	0.000	0.000	0.000	0.000
302	B	426	PRO	0	-0.056	-0.023	51.672	0.002	0.002	0.000	0.000	0.000	0.000
303	B	447	PRO	0	0.021	-0.026	66.423	0.000	0.000	0.000	0.000	0.000	0.000
304	B	448	ASP	-1	-0.873	-0.919	67.182	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	449	GLU	-1	-0.921	-0.961	66.486	0.002	0.002	0.000	0.000	0.000	0.000
306	B	450	ILE	0	-0.002	-0.007	62.403	0.000	0.000	0.000	0.000	0.000	0.000
307	B	451	LYS	1	0.901	0.964	62.619	0.002	0.002	0.000	0.000	0.000	0.000
308	B	452	ALA	0	0.051	0.017	62.434	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	453	HIS	0	0.079	0.049	58.625	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	454	LEU	0	-0.065	-0.050	57.479	0.000	0.000	0.000	0.000	0.000	0.000
311	B	455	GLN	0	-0.100	-0.064	57.485	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	456	GLU	-1	-0.890	-0.925	58.198	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	457	ARG	1	0.968	0.986	52.374	-0.004	-0.004	0.000	0.000	0.000	0.000
314	B	458	LEU	0	-0.071	-0.038	51.977	0.000	0.000	0.000	0.000	0.000	0.000
315	B	459	GLN	0	-0.017	-0.009	53.443	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	460	GLU	-1	-0.905	-0.949	53.916	-0.004	-0.004	0.000	0.000	0.000	0.000
317	B	461	ARG	1	0.905	0.952	48.045	0.002	0.002	0.000	0.000	0.000	0.000
318	B	462	VAL	0	-0.030	-0.029	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	463	GLY	0	0.044	0.020	49.752	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	464	GLU	-1	-0.915	-0.957	47.868	-0.007	-0.007	0.000	0.000	0.000	0.000
321	B	465	HIS	0	-0.108	-0.047	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	466	LEU	0	-0.004	-0.027	45.232	-0.003	-0.003	0.000	0.000	0.000	0.000
323	B	467	GLU	-1	-0.906	-0.947	46.760	-0.017	-0.017	0.000	0.000	0.000	0.000
324	B	468	LYS	1	0.951	0.967	41.270	0.009	0.009	0.000	0.000	0.000	0.000
325	B	469	ARG	1	0.847	0.922	41.429	0.034	0.034	0.000	0.000	0.000	0.000
326	B	470	LEU	0	-0.032	-0.017	41.446	-0.004	-0.004	0.000	0.000	0.000	0.000
327	B	471	GLN	0	-0.039	-0.008	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	472	ALA	0	-0.046	-0.003	37.274	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	473	SER	0	-0.078	-0.055	34.324	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	474	GLU	-1	-0.852	-0.918	33.547	-0.062	-0.062	0.000	0.000	0.000	0.000
331	B	475	ARG	1	0.915	0.935	28.434	0.068	0.068	0.000	0.000	0.000	0.000
332	B	476	HIS	0	0.022	0.027	28.190	-0.007	-0.007	0.000	0.000	0.000	0.000
333	B	477	THR	0	-0.008	0.003	22.410	0.001	0.001	0.000	0.000	0.000	0.000
334	B	478	PHE	0	0.029	0.015	25.380	-0.004	-0.004	0.000	0.000	0.000	0.000
335	B	479	ALA	0	0.033	0.003	22.519	-0.007	-0.007	0.000	0.000	0.000	0.000
336	B	480	SER	0	0.007	0.006	23.679	-0.006	-0.006	0.000	0.000	0.000	0.000
337	B	481	LEU	0	0.045	0.017	26.761	0.007	0.007	0.000	0.000	0.000	0.000
338	B	482	ASP	-1	-0.808	-0.908	30.081	-0.131	-0.131	0.000	0.000	0.000	0.000
339	B	483	GLU	-1	-0.894	-0.948	26.918	-0.183	-0.183	0.000	0.000	0.000	0.000
340	B	484	ALA	0	-0.010	0.003	29.909	0.008	0.008	0.000	0.000	0.000	0.000
341	B	485	LEU	0	-0.025	-0.031	31.431	0.011	0.011	0.000	0.000	0.000	0.000
342	B	486	LEU	0	-0.054	-0.026	32.789	0.009	0.009	0.000	0.000	0.000	0.000
343	B	487	ALA	0	-0.020	0.004	32.625	0.005	0.005	0.000	0.000	0.000	0.000
344	B	488	LEU	0	-0.059	-0.016	34.772	0.008	0.008	0.000	0.000	0.000	0.000
345	B	489	ASP	-1	-0.750	-0.881	37.850	-0.071	-0.071	0.000	0.000	0.000	0.000
346	B	490	ASP	-1	-0.737	-0.870	41.263	-0.079	-0.079	0.000	0.000	0.000	0.000
347	B	491	SER	0	-0.046	-0.010	43.948	0.000	0.000	0.000	0.000	0.000	0.000
348	B	492	MET	0	-0.026	-0.008	39.855	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	493	LEU	0	0.016	0.016	38.938	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	494	THR	0	-0.006	-0.013	41.400	0.000	0.000	0.000	0.000	0.000	0.000
351	B	495	SER	0	-0.035	-0.020	43.115	0.003	0.003	0.000	0.000	0.000	0.000
352	B	496	VAL	0	0.006	0.001	37.970	0.001	0.001	0.000	0.000	0.000	0.000
353	B	497	ALA	0	0.001	0.006	41.197	0.000	0.000	0.000	0.000	0.000	0.000
354	B	498	GLN	0	-0.057	-0.023	43.072	0.001	0.001	0.000	0.000	0.000	0.000
355	B	499	GLN	0	-0.077	-0.036	41.398	0.006	0.006	0.000	0.000	0.000	0.000
356	B	500	ASN	0	0.010	0.004	39.035	0.003	0.003	0.000	0.000	0.000	0.000
357	B	501	PRO	0	0.060	0.032	40.172	-0.005	-0.005	0.000	0.000	0.000	0.000
358	B	502	GLU	-1	-0.841	-0.922	38.206	-0.092	-0.092	0.000	0.000	0.000	0.000
359	B	503	ILE	0	-0.068	-0.043	34.974	-0.007	-0.007	0.000	0.000	0.000	0.000
360	B	504	THR	0	-0.036	-0.014	36.759	-0.004	-0.004	0.000	0.000	0.000	0.000
361	B	505	ASP	-1	-0.866	-0.913	39.252	-0.089	-0.089	0.000	0.000	0.000	0.000
362	B	506	GLY	0	-0.047	-0.031	38.432	0.001	0.001	0.000	0.000	0.000	0.000
363	B	507	ALA	0	0.055	0.017	37.058	0.000	0.000	0.000	0.000	0.000	0.000
364	B	508	VAL	0	0.033	0.012	38.943	0.003	0.003	0.000	0.000	0.000	0.000
365	B	509	ALA	0	-0.012	-0.002	42.461	0.003	0.003	0.000	0.000	0.000	0.000
366	B	510	PHE	0	-0.060	-0.028	38.419	0.003	0.003	0.000	0.000	0.000	0.000
367	B	511	ARG	1	0.863	0.918	38.439	0.097	0.097	0.000	0.000	0.000	0.000
368	B	512	GLN	0	-0.010	-0.009	42.983	0.004	0.004	0.000	0.000	0.000	0.000
369	B	513	LYS	1	0.944	0.985	42.139	0.102	0.102	0.000	0.000	0.000	0.000
370	B	514	ALA	0	0.036	0.021	42.586	0.002	0.002	0.000	0.000	0.000	0.000
371	B	515	ARG	1	0.756	0.855	43.246	0.081	0.081	0.000	0.000	0.000	0.000
372	B	516	ASP	-1	-0.889	-0.944	47.554	-0.066	-0.066	0.000	0.000	0.000	0.000
373	B	517	ALA	0	-0.027	-0.019	46.685	0.002	0.002	0.000	0.000	0.000	0.000
374	B	518	PHE	0	0.001	-0.015	42.754	0.002	0.002	0.000	0.000	0.000	0.000
375	B	519	THR	0	-0.020	0.000	48.692	0.003	0.003	0.000	0.000	0.000	0.000
376	B	520	GLU	-1	-0.917	-0.961	51.707	-0.067	-0.067	0.000	0.000	0.000	0.000
377	B	521	LEU	0	-0.014	-0.017	47.995	0.002	0.002	0.000	0.000	0.000	0.000
378	B	522	THR	0	0.012	0.005	51.795	0.001	0.001	0.000	0.000	0.000	0.000
379	B	523	VAL	0	-0.012	-0.001	53.743	0.002	0.002	0.000	0.000	0.000	0.000
380	B	524	ALA	0	-0.013	0.004	54.345	0.002	0.002	0.000	0.000	0.000	0.000
381	B	525	ILE	0	-0.013	-0.015	51.340	0.001	0.001	0.000	0.000	0.000	0.000
382	B	526	VAL	0	-0.035	-0.016	55.867	0.002	0.002	0.000	0.000	0.000	0.000
383	B	527	SER	0	-0.095	-0.061	58.867	0.003	0.003	0.000	0.000	0.000	0.000
384	B	528	ALA	0	-0.005	0.016	58.389	0.001	0.001	0.000	0.000	0.000	0.000
385	B	529	ASN	0	-0.080	-0.033	60.375	0.001	0.001	0.000	0.000	0.000	0.000
386	B	530	GLY	0	0.020	0.003	59.947	0.002	0.002	0.000	0.000	0.000	0.000
387	B	531	LEU	0	-0.004	0.010	53.497	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	532	ALA	0	-0.010	0.004	55.696	-0.002	-0.002	0.000	0.000	0.000	0.000
389	B	533	GLY	0	0.038	0.004	58.002	0.001	0.001	0.000	0.000	0.000	0.000
390	B	534	ARG	1	0.897	0.945	57.699	0.047	0.047	0.000	0.000	0.000	0.000
391	B	535	LEU	0	-0.035	-0.018	56.621	-0.002	-0.002	0.000	0.000	0.000	0.000
392	B	536	LYS	1	0.905	0.949	48.605	0.076	0.076	0.000	0.000	0.000	0.000
393	B	537	LEU	0	0.012	0.011	50.052	-0.002	-0.002	0.000	0.000	0.000	0.000
394	B	538	ASP	-1	-0.803	-0.908	54.486	-0.056	-0.056	0.000	0.000	0.000	0.000
395	B	539	GLU	-1	-0.968	-0.997	54.608	-0.065	-0.065	0.000	0.000	0.000	0.000
396	B	540	ALA	0	0.100	0.060	54.639	-0.002	-0.002	0.000	0.000	0.000	0.000
397	B	541	MET	0	0.014	0.010	52.231	-0.003	-0.003	0.000	0.000	0.000	0.000
398	B	542	ARG	1	0.893	0.959	50.142	0.068	0.068	0.000	0.000	0.000	0.000
399	B	543	SER	0	-0.023	-0.019	49.707	-0.005	-0.005	0.000	0.000	0.000	0.000
400	B	544	ALA	0	0.063	0.043	50.019	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	545	LEU	0	-0.012	-0.018	45.812	-0.004	-0.004	0.000	0.000	0.000	0.000
402	B	546	GLN	0	-0.015	-0.007	45.323	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	547	ARG	1	0.869	0.948	45.230	0.071	0.071	0.000	0.000	0.000	0.000
404	B	548	LEU	0	0.031	0.017	43.170	-0.004	-0.004	0.000	0.000	0.000	0.000
405	B	549	ASP	-1	-0.772	-0.879	41.135	-0.107	-0.107	0.000	0.000	0.000	0.000
406	B	550	ALA	0	-0.069	-0.033	40.190	-0.007	-0.007	0.000	0.000	0.000	0.000
407	B	551	LEU	0	-0.057	-0.023	40.323	-0.003	-0.003	0.000	0.000	0.000	0.000
408	B	552	ALA	0	-0.013	0.004	36.936	-0.004	-0.004	0.000	0.000	0.000	0.000
409	B	553	ASP	-1	-0.902	-0.957	35.430	-0.148	-0.148	0.000	0.000	0.000	0.000
410	B	554	THR	0	0.008	0.012	30.458	-0.008	-0.008	0.000	0.000	0.000	0.000
411	B	555	PRO	0	-0.003	-0.011	27.688	0.010	0.010	0.000	0.000	0.000	0.000
412	B	556	GLU	-1	-0.854	-0.934	27.026	-0.199	-0.199	0.000	0.000	0.000	0.000
413	B	557	ARG	1	0.815	0.905	31.130	0.148	0.148	0.000	0.000	0.000	0.000
414	B	558	LEU	0	-0.021	-0.008	33.666	0.009	0.009	0.000	0.000	0.000	0.000
415	B	559	ALA	0	-0.019	-0.012	32.285	0.008	0.008	0.000	0.000	0.000	0.000
416	B	560	TRP	0	0.053	0.031	34.371	0.009	0.009	0.000	0.000	0.000	0.000
417	B	561	LEU	0	0.005	0.002	36.437	0.008	0.008	0.000	0.000	0.000	0.000
418	B	562	ALA	0	-0.011	-0.006	37.234	0.006	0.006	0.000	0.000	0.000	0.000
419	B	563	ALA	0	-0.019	-0.003	37.024	0.006	0.006	0.000	0.000	0.000	0.000
420	B	564	GLU	-1	-0.857	-0.927	39.042	-0.079	-0.079	0.000	0.000	0.000	0.000
421	B	565	LEU	0	-0.047	-0.022	41.924	0.005	0.005	0.000	0.000	0.000	0.000
422	B	566	ASN	0	-0.085	-0.072	41.250	0.006	0.006	0.000	0.000	0.000	0.000
423	B	567	HIS	0	-0.022	0.007	43.532	0.002	0.002	0.000	0.000	0.000	0.000
424	B	568	ALA	0	0.010	-0.008	45.197	0.002	0.002	0.000	0.000	0.000	0.000
425	B	569	ASP	-1	-0.890	-0.933	47.332	-0.050	-0.050	0.000	0.000	0.000	0.000
426	B	570	ASN	0	-0.043	-0.009	49.043	0.004	0.004	0.000	0.000	0.000	0.000
427	B	571	VAL	0	0.030	-0.005	50.755	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	572	ASP	-1	-0.848	-0.933	53.430	-0.052	-0.052	0.000	0.000	0.000	0.000
429	B	573	HIS	0	-0.017	-0.023	47.794	-0.002	-0.002	0.000	0.000	0.000	0.000
430	B	574	GLN	0	0.063	0.040	47.326	-0.004	-0.004	0.000	0.000	0.000	0.000
431	B	575	GLN	0	-0.027	-0.014	49.894	0.000	0.000	0.000	0.000	0.000	0.000
432	B	576	LEU	0	-0.007	-0.001	48.424	0.000	0.000	0.000	0.000	0.000	0.000
433	B	577	LEU	0	-0.042	-0.028	44.519	-0.002	-0.002	0.000	0.000	0.000	0.000
434	B	578	ASP	-1	-0.932	-0.967	47.883	-0.060	-0.060	0.000	0.000	0.000	0.000
435	B	579	ALA	0	-0.081	-0.034	50.264	0.000	0.000	0.000	0.000	0.000	0.000
436	B	580	MET	0	-0.047	-0.036	47.772	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	581	ARG	1	1.022	1.018	46.036	0.060	0.060	0.000	0.000	0.000	0.000
438	B	582	GLY	0	-0.066	-0.036	44.956	0.002	0.002	0.000	0.000	0.000	0.000
439	B	583	GLN	0	-0.028	0.003	45.973	-0.001	-0.001	0.000	0.000	0.000	0.000
440	B	584	THR	0	-0.001	0.006	43.121	-0.004	-0.004	0.000	0.000	0.000	0.000
441	B	585	VAL	0	-0.001	-0.008	43.633	0.005	0.005	0.000	0.000	0.000	0.000
442	B	586	GLN	0	-0.040	-0.033	43.621	-0.004	-0.004	0.000	0.000	0.000	0.000
443	B	587	SER	0	-0.017	-0.028	43.136	-0.004	-0.004	0.000	0.000	0.000	0.000
444	B	588	PRO	0	0.025	0.014	38.342	0.000	0.000	0.000	0.000	0.000	0.000
445	B	589	VAL	0	0.070	0.040	39.131	-0.003	-0.003	0.000	0.000	0.000	0.000
446	B	590	LEU	0	0.010	0.012	40.614	0.001	0.001	0.000	0.000	0.000	0.000
447	B	591	ALA	0	-0.011	-0.015	39.689	0.002	0.002	0.000	0.000	0.000	0.000
448	B	592	ALA	0	-0.014	-0.003	36.618	0.000	0.000	0.000	0.000	0.000	0.000
449	B	593	ALA	0	0.047	0.022	38.116	0.000	0.000	0.000	0.000	0.000	0.000
450	B	594	LEU	0	-0.005	0.004	40.756	0.003	0.003	0.000	0.000	0.000	0.000
451	B	595	ALA	0	-0.046	-0.024	36.774	0.002	0.002	0.000	0.000	0.000	0.000
452	B	596	GLU	-1	-0.797	-0.885	35.933	-0.107	-0.107	0.000	0.000	0.000	0.000
453	B	597	ALA	0	0.063	0.039	38.242	0.004	0.004	0.000	0.000	0.000	0.000
454	B	598	GLN	0	-0.075	-0.039	39.891	0.007	0.007	0.000	0.000	0.000	0.000
455	B	599	ARG	1	0.893	0.931	33.853	0.123	0.123	0.000	0.000	0.000	0.000
456	B	600	ARG	1	0.914	0.959	38.015	0.090	0.090	0.000	0.000	0.000	0.000
457	B	601	LYS	1	0.927	0.974	40.121	0.065	0.065	0.000	0.000	0.000	0.000
458	B	602	VAL	0	-0.045	-0.028	37.745	0.005	0.005	0.000	0.000	0.000	0.000
459	B	603	ALA	0	0.065	0.033	37.561	0.004	0.004	0.000	0.000	0.000	0.000
460	B	604	VAL	0	-0.008	-0.003	39.263	0.004	0.004	0.000	0.000	0.000	0.000
461	B	605	ILE	0	-0.045	-0.022	42.834	0.004	0.004	0.000	0.000	0.000	0.000
462	B	606	ALA	0	0.008	0.003	38.744	0.004	0.004	0.000	0.000	0.000	0.000
463	B	607	GLU	-1	-0.759	-0.857	40.689	-0.043	-0.043	0.000	0.000	0.000	0.000
464	B	608	ASN	0	0.005	-0.004	41.994	0.005	0.005	0.000	0.000	0.000	0.000
465	B	609	ILE	0	0.000	0.018	42.334	0.004	0.004	0.000	0.000	0.000	0.000
466	B	610	ARG	1	0.719	0.816	39.069	0.042	0.042	0.000	0.000	0.000	0.000
467	B	611	LYS	1	0.844	0.926	42.251	0.040	0.040	0.000	0.000	0.000	0.000
468	B	612	GLU	-1	-0.878	-0.954	45.391	-0.028	-0.028	0.000	0.000	0.000	0.000
469	B	613	VAL	0	-0.071	-0.033	44.205	0.003	0.003	0.000	0.000	0.000	0.000
470	B	614	ILE	0	-0.003	-0.009	39.038	0.003	0.003	0.000	0.000	0.000	0.000
471	B	615	PHE	0	0.002	0.007	43.069	0.004	0.004	0.000	0.000	0.000	0.000
472	B	616	PRO	0	-0.013	0.011	44.379	0.003	0.003	0.000	0.000	0.000	0.000
473	B	617	SER	0	-0.025	0.023	44.546	0.003	0.003	0.000	0.000	0.000	0.000
474	B	618	LEU	0	0.004	0.021	38.984	0.003	0.003	0.000	0.000	0.000	0.000
475	B	619	TYR	0	-0.004	-0.005	40.625	0.004	0.004	0.000	0.000	0.000	0.000
476	B	620	ARG	1	0.941	0.990	45.243	0.005	0.005	0.000	0.000	0.000	0.000
477	B	621	PRO	0	-0.012	-0.015	46.898	0.002	0.002	0.000	0.000	0.000	0.000
478	B	622	GLY	0	-0.002	-0.009	47.566	0.000	0.000	0.000	0.000	0.000	0.000
479	B	623	GLN	0	-0.074	-0.048	43.102	0.003	0.003	0.000	0.000	0.000	0.000
480	B	624	PRO	0	0.033	0.021	42.656	0.002	0.002	0.000	0.000	0.000	0.000
481	B	625	ASP	-1	-0.825	-0.923	37.862	0.019	0.019	0.000	0.000	0.000	0.000
482	B	626	SER	0	-0.024	-0.012	37.511	-0.001	-0.001	0.000	0.000	0.000	0.000
483	B	627	ASN	0	0.008	-0.010	38.022	-0.004	-0.004	0.000	0.000	0.000	0.000
484	B	628	VAL	0	0.007	0.014	37.342	-0.005	-0.005	0.000	0.000	0.000	0.000
485	B	629	ALA	0	-0.011	-0.003	33.917	-0.004	-0.004	0.000	0.000	0.000	0.000
486	B	630	LEU	0	-0.015	-0.001	34.733	-0.005	-0.005	0.000	0.000	0.000	0.000
487	B	631	LEU	0	-0.016	-0.020	36.470	-0.006	-0.006	0.000	0.000	0.000	0.000
488	B	632	ARG	1	0.957	0.987	33.608	0.004	0.004	0.000	0.000	0.000	0.000
489	B	633	ARG	1	0.863	0.932	30.930	0.034	0.034	0.000	0.000	0.000	0.000
490	B	634	ALA	0	0.023	0.012	33.276	-0.007	-0.007	0.000	0.000	0.000	0.000
491	B	635	GLU	-1	-0.935	-0.980	35.439	-0.038	-0.038	0.000	0.000	0.000	0.000
492	B	636	GLU	-1	-0.899	-0.955	28.143	-0.075	-0.075	0.000	0.000	0.000	0.000
493	B	637	GLN	0	-0.032	-0.036	32.106	-0.004	-0.004	0.000	0.000	0.000	0.000
494	B	638	LEU	0	-0.043	-0.024	33.297	-0.006	-0.006	0.000	0.000	0.000	0.000
495	B	639	ARG	1	0.883	0.952	30.792	0.064	0.064	0.000	0.000	0.000	0.000
496	B	640	HIS	0	-0.058	-0.038	28.353	-0.013	-0.013	0.000	0.000	0.000	0.000
497	B	641	ALA	0	-0.023	0.022	31.948	-0.007	-0.007	0.000	0.000	0.000	0.000
498	B	642	THR	0	-0.036	-0.024	32.136	-0.002	-0.002	0.000	0.000	0.000	0.000
499	B	643	SER	0	-0.024	-0.020	35.107	0.002	0.002	0.000	0.000	0.000	0.000
500	B	644	PRO	0	0.038	-0.010	37.567	0.003	0.003	0.000	0.000	0.000	0.000
501	B	645	ALA	0	-0.007	0.008	37.126	0.005	0.005	0.000	0.000	0.000	0.000
502	B	646	GLU	-1	-0.802	-0.896	32.089	-0.102	-0.102	0.000	0.000	0.000	0.000
503	B	647	ILE	0	0.019	0.015	36.187	0.004	0.004	0.000	0.000	0.000	0.000
504	B	648	ASN	0	-0.016	-0.020	39.127	0.006	0.006	0.000	0.000	0.000	0.000
505	B	649	GLN	0	-0.062	-0.023	34.335	0.000	0.000	0.000	0.000	0.000	0.000
506	B	650	ALA	0	0.036	0.024	36.724	0.005	0.005	0.000	0.000	0.000	0.000
507	B	651	LEU	0	-0.046	-0.018	37.702	0.006	0.006	0.000	0.000	0.000	0.000
508	B	652	ASN	0	0.020	0.010	39.477	0.007	0.007	0.000	0.000	0.000	0.000
509	B	653	ASP	-1	-0.723	-0.822	35.035	-0.040	-0.040	0.000	0.000	0.000	0.000
510	B	654	ILE	0	-0.011	-0.002	38.427	0.006	0.006	0.000	0.000	0.000	0.000
511	B	655	VAL	0	-0.091	-0.060	41.013	0.004	0.004	0.000	0.000	0.000	0.000
512	B	656	ASP	-1	-0.937	-0.967	40.122	-0.024	-0.024	0.000	0.000	0.000	0.000
513	B	657	ASN	0	-0.088	-0.044	37.649	0.007	0.007	0.000	0.000	0.000	0.000
514	B	658	TYR	0	-0.014	0.009	40.777	0.004	0.004	0.000	0.000	0.000	0.000
515	B	659	SER	0	-0.027	-0.005	42.919	0.001	0.001	0.000	0.000	0.000	0.000
516	B	673	THR	0	0.065	0.011	51.641	0.001	0.001	0.000	0.000	0.000	0.000
517	B	674	THR	0	-0.062	-0.067	44.917	-0.001	-0.001	0.000	0.000	0.000	0.000
518	B	675	VAL	0	0.055	0.023	45.968	-0.002	-0.002	0.000	0.000	0.000	0.000
519	B	676	GLU	-1	-0.933	-0.965	47.660	-0.018	-0.018	0.000	0.000	0.000	0.000
520	B	677	MET	0	-0.020	-0.015	48.619	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	678	ALA	0	0.022	0.021	44.514	-0.002	-0.002	0.000	0.000	0.000	0.000
522	B	679	LYS	1	0.912	0.938	46.355	0.017	0.017	0.000	0.000	0.000	0.000
523	B	680	ALA	0	-0.013	0.003	48.314	-0.001	-0.001	0.000	0.000	0.000	0.000
524	B	681	TRP	0	0.010	0.003	46.024	-0.003	-0.003	0.000	0.000	0.000	0.000
525	B	682	ARG	1	0.853	0.922	43.997	0.031	0.031	0.000	0.000	0.000	0.000
526	B	683	ASN	0	-0.050	-0.010	46.408	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:55:LEU)