FMO DATABASE

FMODB ID: G6G91

Calculation Name: 1QVB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QVB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YGA8

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	481
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10450577.236402
FMO2-HF: Nuclear repulsion	10257769.38553
FMO2-HF: Total energy	-192807.850873
FMO2-MP2: Total energy	-193377.507838

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-20.134	-15.185	25.296	-9.476	-20.77	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.016

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	3	PHE	0	0.026	0.023	3.878	0.870	2.697	-0.022	-0.926	-0.880	0.001
4	A	4	PRO	0	0.007	-0.009	7.238	0.011	0.011	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.875	0.910	10.362	-0.636	-0.636	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.854	-0.899	12.543	0.184	0.184	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.019	0.009	10.338	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.027	-0.004	13.130	-0.134	-0.134	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.029	0.027	9.496	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.024	-0.005	13.608	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.018	-0.005	16.025	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.027	-0.007	18.691	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.029	-0.008	21.570	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.017	-0.015	25.094	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.033	-0.011	28.452	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.000	0.011	32.005	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.002	0.019	27.779	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.010	-0.018	24.675	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.806	-0.869	30.777	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.047	0.023	33.899	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.008	-0.010	35.189	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.045	-0.030	37.277	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.022	-0.011	40.126	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.021	0.008	43.701	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.017	-0.012	38.297	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.849	-0.900	39.345	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.749	-0.867	39.838	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.014	-0.012	41.714	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.064	-0.039	43.817	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.039	0.016	40.083	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.746	-0.870	39.815	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.047	-0.001	34.589	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.054	0.042	39.375	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.002	0.003	41.237	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.026	-0.023	39.047	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.001	37.478	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	HIS	1	0.745	0.851	40.879	0.073	0.073	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.759	-0.868	44.331	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.006	0.006	45.836	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.820	-0.872	47.987	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.007	-0.011	42.672	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.038	-0.026	43.332	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.042	-0.021	44.406	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.044	-0.019	45.006	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.013	-0.001	41.965	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.065	-0.026	39.838	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.002	-0.005	38.051	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.085	-0.064	35.816	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.038	0.019	37.980	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.835	-0.876	35.703	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.002	-0.004	38.420	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.081	0.030	36.198	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.778	-0.883	36.889	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.095	-0.034	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.036	0.018	33.856	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.020	-0.006	29.607	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.062	0.042	32.186	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.020	-0.016	28.236	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.029	0.006	32.350	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.001	-0.030	35.590	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.024	-0.003	32.634	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.018	0.002	30.231	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.003	0.006	29.180	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.010	-0.010	29.045	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.832	-0.910	26.463	-0.255	-0.255	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.044	-0.011	24.840	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.783	-0.878	24.351	-0.237	-0.237	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.135	-0.070	22.289	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.041	0.003	20.677	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.798	-0.874	19.576	-0.298	-0.298	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.894	0.953	19.998	0.323	0.323	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.068	-0.040	17.298	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.038	0.014	15.483	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.036	0.000	15.829	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.005	-0.006	14.270	0.084	0.084	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.015	-0.020	17.152	0.071	0.071	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.027	0.020	19.433	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.758	0.886	21.736	0.145	0.145	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.045	0.016	23.317	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.031	0.000	26.892	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.014	-0.001	30.161	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.775	-0.899	34.000	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.006	-0.009	36.569	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.015	-0.044	39.150	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.848	0.912	37.352	0.081	0.081	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.019	0.005	38.570	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.009	-0.001	41.865	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.048	0.036	44.668	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.875	0.935	46.479	0.030	0.030	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.019	-0.006	48.254	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.010	-0.009	45.965	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.012	0.014	48.167	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.021	-0.017	50.765	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.038	0.002	49.880	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.922	0.940	50.715	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.063	0.039	47.591	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.024	0.002	50.437	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.021	-0.016	48.009	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.899	-0.941	48.278	0.038	0.038	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.753	0.833	48.144	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.734	-0.838	47.984	0.041	0.041	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.887	-0.933	50.105	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.131	-0.075	48.551	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.005	-0.001	49.370	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.096	-0.061	44.905	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.003	0.007	44.658	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.005	0.010	43.727	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	HIS	0	-0.055	-0.038	43.175	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.016	0.000	44.154	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.826	-0.873	44.748	0.032	0.032	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.032	-0.022	43.853	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.821	-0.922	45.506	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.866	-0.937	46.378	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.967	0.991	48.014	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.031	-0.014	48.519	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.003	-0.006	44.260	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.925	-0.966	46.923	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.816	0.894	49.611	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.025	-0.024	45.065	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.731	-0.854	45.984	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.900	-0.933	47.720	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.072	-0.028	48.763	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.008	0.015	44.358	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.015	-0.010	44.120	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.834	0.889	43.887	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.931	-0.943	43.489	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.019	-0.001	40.411	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.006	-0.011	39.369	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.004	-0.008	38.994	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.879	0.964	36.611	0.088	0.088	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.039	-0.054	33.759	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.006	-0.003	34.141	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.938	-0.972	34.530	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.043	-0.006	32.041	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.007	-0.045	29.583	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.868	0.938	29.667	0.050	0.050	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.742	-0.845	30.016	-0.157	-0.157	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.036	-0.016	20.937	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.013	-0.001	26.328	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.853	-0.934	27.103	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.694	0.835	25.476	0.197	0.197	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.044	-0.009	24.803	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.755	0.868	18.773	0.278	0.278	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.913	0.952	17.409	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.046	0.026	22.591	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.022	-0.006	20.770	0.028	0.028	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.033	0.028	24.953	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.012	-0.026	26.758	0.028	0.028	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.016	-0.006	28.773	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.020	0.013	31.492	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.058	0.006	25.630	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.014	0.010	28.364	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.033	0.008	33.924	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.014	0.000	37.111	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.027	0.014	40.261	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.005	0.013	43.448	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.110	-0.050	45.419	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.040	-0.011	43.185	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.072	-0.064	41.516	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.054	0.026	45.301	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.016	0.023	42.974	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.027	0.010	45.336	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.037	-0.008	47.895	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.015	-0.004	46.106	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.790	0.877	45.701	0.044	0.044	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.802	0.890	48.217	0.036	0.036	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.066	-0.020	51.811	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.061	0.052	50.643	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.038	-0.042	47.216	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.879	-0.932	49.514	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.868	0.931	52.918	0.014	0.014	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.012	0.000	50.366	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.008	0.006	48.605	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.032	0.012	46.516	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.037	0.015	42.938	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	TRP	0	0.027	-0.005	36.975	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	0.015	41.859	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.003	0.014	44.888	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.827	-0.899	44.985	0.016	0.016	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.811	-0.905	45.385	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.063	-0.049	42.144	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.011	-0.010	41.317	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.035	0.022	42.413	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.767	-0.859	44.451	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	-0.006	34.747	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.001	0.007	39.714	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.776	0.869	41.312	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.023	-0.023	35.447	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.003	-0.008	36.848	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.006	0.002	37.976	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.015	-0.027	40.483	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.022	-0.005	35.139	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.036	-0.016	36.095	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.022	-0.013	37.136	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.858	0.944	39.459	0.019	0.019	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.026	-0.005	34.305	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.028	0.018	33.729	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.960	-0.971	33.075	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.013	-0.007	30.561	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.011	0.019	27.592	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.005	-0.015	22.432	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.054	-0.027	20.639	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.072	0.037	26.080	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.004	-0.003	26.173	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.038	0.017	28.249	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.098	-0.036	29.650	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.054	0.029	25.516	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.867	-0.922	24.294	-0.084	-0.084	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.051	0.012	28.035	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.022	-0.013	26.957	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.018	0.016	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.010	30.849	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.019	0.013	32.693	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.796	-0.909	31.970	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.010	-0.005	32.180	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.021	0.028	35.217	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.031	-0.023	38.279	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.014	0.003	36.727	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.047	-0.018	33.723	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.028	0.018	36.861	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.931	0.953	38.385	0.047	0.047	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.009	0.004	34.891	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.032	0.020	35.016	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.016	-0.002	30.984	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.005	0.033	37.194	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.054	-0.044	39.274	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.039	0.017	40.991	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	TYR	0	-0.030	-0.020	42.068	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.007	-0.016	42.146	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.003	-0.001	43.121	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.039	0.017	40.278	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.858	-0.922	42.079	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.009	-0.005	43.665	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.016	-0.002	38.348	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.813	-0.892	39.039	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.882	0.942	40.648	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.004	-0.002	39.131	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.817	0.905	34.730	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.903	0.955	37.471	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.035	-0.028	39.883	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	MET	0	0.016	0.020	34.990	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.006	0.006	34.376	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.049	0.023	36.187	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.025	0.016	37.631	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	1	0.833	0.899	30.626	-0.057	-0.057	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.003	-0.004	35.041	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.783	0.857	36.886	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.001	0.010	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.033	-0.052	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.788	-0.873	35.459	0.058	0.058	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.043	-0.043	38.868	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.026	0.016	33.133	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.782	0.885	30.567	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.794	0.913	36.258	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.022	0.011	38.522	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.002	0.007	33.203	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.858	0.910	33.488	-0.065	-0.065	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.834	0.923	28.801	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.030	0.021	25.014	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.037	-0.016	27.734	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.055	0.028	26.494	0.016	0.016	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.085	-0.047	26.148	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.026	0.029	22.912	0.014	0.014	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.042	-0.037	23.576	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.030	0.038	22.954	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.011	-0.002	20.584	0.018	0.018	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.015	0.007	21.119	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	TRP	0	-0.018	-0.002	18.834	0.019	0.019	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.007	-0.006	20.972	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.742	-0.836	19.631	0.056	0.056	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.018	-0.028	24.346	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.026	-0.003	26.314	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.925	-0.958	27.346	0.066	0.066	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.036	0.012	27.469	0.015	0.015	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.075	-0.004	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.066	0.003	32.041	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.855	-0.903	31.646	0.130	0.130	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.009	0.003	32.795	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.038	0.016	26.037	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.784	-0.881	27.452	0.139	0.139	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.819	0.911	30.233	-0.103	-0.103	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.027	0.012	30.343	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.801	0.874	24.337	-0.155	-0.155	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.039	-0.043	29.212	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.041	-0.011	30.975	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.821	0.911	30.179	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.014	0.013	23.798	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.007	-0.048	23.051	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.008	0.013	28.492	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.035	-0.018	29.951	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.027	0.003	25.767	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.757	-0.796	28.900	0.142	0.142	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.016	0.018	31.075	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.036	-0.016	30.095	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.039	-0.030	29.520	0.008	0.008	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.897	0.940	28.646	-0.165	-0.165	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.007	0.012	33.855	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.006	0.010	35.696	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.011	-0.007	34.808	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.002	-0.005	33.664	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.025	-0.031	36.282	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.023	0.017	39.488	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.007	-0.003	40.331	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.938	-0.944	41.960	0.063	0.063	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.011	0.006	38.005	0.003	0.003	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.848	0.878	40.108	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.952	0.968	39.351	-0.090	-0.090	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.748	-0.836	39.802	0.057	0.057	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.031	-0.012	36.796	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.034	0.014	35.053	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.083	-0.046	32.549	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.788	0.906	32.806	-0.076	-0.076	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.005	-0.006	26.162	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.729	-0.821	26.975	0.133	0.133	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.058	-0.032	21.259	0.023	0.023	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.017	-0.015	21.814	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.010	0.000	20.438	0.014	0.014	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.015	-0.028	17.087	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	ASN	0	0.001	0.008	18.142	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.039	-0.049	15.068	0.048	0.048	0.000	0.000	0.000	0.000
321	A	321	TYR	0	0.002	-0.020	17.268	-0.057	-0.057	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.010	-0.010	18.420	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.823	0.874	19.672	0.074	0.074	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.050	-0.028	21.430	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.040	0.033	23.713	0.017	0.017	0.000	0.000	0.000	0.000
326	A	326	TYR	0	-0.032	-0.026	26.288	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.953	0.960	29.787	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.007	-0.008	32.671	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.005	0.015	34.380	0.004	0.004	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.909	-0.972	36.460	0.033	0.033	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.898	-0.940	39.519	0.049	0.049	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.877	0.923	37.761	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.037	0.037	32.418	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.056	-0.023	34.135	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.000	0.002	30.391	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.041	-0.018	28.875	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	HIS	0	0.011	-0.009	28.803	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.015	-0.004	28.405	0.005	0.005	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.052	0.002	23.662	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.016	-0.005	22.378	0.006	0.006	0.000	0.000	0.000	0.000
341	A	341	PHE	0	-0.031	-0.027	22.141	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.053	-0.006	25.339	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	CYS	0	-0.008	0.020	24.958	0.008	0.008	0.000	0.000	0.000	0.000
344	A	344	THR	0	0.021	0.002	27.451	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.020	-0.031	27.007	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.027	-0.002	24.861	0.007	0.007	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.030	0.003	25.591	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.024	-0.032	22.089	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.003	-0.006	21.687	0.016	0.016	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.046	-0.037	24.239	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.043	-0.020	20.762	0.015	0.015	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.945	-0.966	20.007	-0.142	-0.142	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.041	-0.013	16.839	-0.058	-0.058	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.030	0.016	17.373	0.022	0.022	0.000	0.000	0.000	0.000
355	A	355	CYS	0	-0.039	-0.014	19.933	0.011	0.011	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.023	0.018	21.282	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.799	-0.880	22.552	-0.242	-0.242	0.000	0.000	0.000	0.000
358	A	358	PHE	0	-0.048	-0.041	24.913	0.021	0.021	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.018	0.016	25.783	0.016	0.016	0.000	0.000	0.000	0.000
360	A	360	TRP	0	-0.063	-0.041	21.744	0.008	0.008	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.673	-0.767	19.432	-0.134	-0.134	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.030	0.004	14.672	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.031	-0.045	15.472	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.106	0.061	10.051	0.060	0.060	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.797	-0.886	10.329	0.388	0.388	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.008	0.006	12.615	0.077	0.077	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.012	-0.002	11.154	0.035	0.035	0.000	0.000	0.000	0.000
368	A	368	TYR	0	-0.042	-0.061	10.374	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.013	-0.002	12.359	0.083	0.083	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.015	0.006	15.909	0.021	0.021	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.014	-0.012	12.348	0.009	0.009	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.851	0.915	13.847	-0.693	-0.693	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.813	-0.861	17.079	0.172	0.172	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.000	-0.008	19.097	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	375	TYR	0	-0.014	-0.005	18.422	0.012	0.012	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.006	-0.006	20.437	0.015	0.015	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.774	0.878	22.732	-0.164	-0.164	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.049	-0.064	23.751	-0.033	-0.033	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.010	0.018	22.402	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	380	VAL	0	-0.047	-0.014	22.621	0.017	0.017	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.802	-0.883	19.550	0.382	0.382	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.002	0.000	16.950	-0.051	-0.051	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.010	0.002	16.213	0.029	0.029	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.013	0.019	12.975	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	385	THR	0	0.013	-0.001	15.730	-0.050	-0.050	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.768	-0.834	18.316	-0.164	-0.164	0.000	0.000	0.000	0.000
387	A	387	ASN	0	0.052	0.032	13.220	-0.059	-0.059	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.023	0.021	16.055	-0.054	-0.054	0.000	0.000	0.000	0.000
389	A	389	VAL	0	0.018	0.009	16.943	0.044	0.044	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.031	-0.031	18.953	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.691	-0.857	19.420	-0.440	-0.440	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.046	-0.048	22.332	-0.026	-0.026	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.911	0.943	23.746	0.256	0.256	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.751	-0.847	17.998	-0.627	-0.627	0.000	0.000	0.000	0.000
395	A	395	ALA	0	-0.027	-0.001	18.491	-0.049	-0.049	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.021	-0.016	16.862	-0.010	-0.010	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.791	0.889	15.017	0.378	0.378	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.001	0.000	13.153	-0.088	-0.088	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.050	0.036	10.547	-0.190	-0.190	0.000	0.000	0.000	0.000
400	A	400	TYR	0	-0.020	-0.007	10.247	-0.100	-0.100	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.004	0.006	10.088	0.037	0.037	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.041	0.021	5.146	-0.017	-0.017	0.000	0.000	0.000	0.000
403	A	403	SER	0	0.001	-0.002	5.789	-0.183	-0.183	0.000	0.000	0.000	0.000
404	A	404	HIS	0	-0.050	-0.031	7.528	0.296	0.296	0.000	0.000	0.000	0.000
405	A	405	VAL	0	-0.008	-0.004	5.337	0.246	0.246	0.000	0.000	0.000	0.000
406	A	406	TYR	0	0.042	0.016	2.245	-0.683	-0.267	1.703	-0.395	-1.725	0.004
407	A	407	SER	0	-0.049	-0.044	4.406	0.746	0.824	-0.001	-0.005	-0.072	0.000
408	A	408	VAL	0	-0.005	-0.005	7.925	0.274	0.274	0.000	0.000	0.000	0.000
409	A	409	TRP	0	-0.002	0.001	2.773	-2.022	-0.014	6.973	-2.628	-6.353	-0.014
410	A	410	LYS	1	0.839	0.926	6.090	0.138	0.138	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.014	-0.001	7.310	0.054	0.054	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.008	-0.004	8.010	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	413	ASN	0	-0.089	-0.038	5.901	-0.299	-0.299	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.769	-0.841	7.992	0.886	0.886	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.002	0.008	11.115	-0.227	-0.227	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.024	-0.005	12.933	-0.190	-0.190	0.000	0.000	0.000	0.000
417	A	417	PRO	0	-0.016	0.010	13.096	0.067	0.067	0.000	0.000	0.000	0.000
418	A	418	VAL	0	-0.014	-0.020	12.451	-0.117	-0.117	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.788	0.865	12.945	-0.370	-0.370	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.019	-0.003	13.507	-0.043	-0.043	0.000	0.000	0.000	0.000
421	A	421	TYR	0	-0.046	-0.027	11.075	0.004	0.004	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.045	-0.017	13.061	-0.074	-0.074	0.000	0.000	0.000	0.000
423	A	423	HIS	0	0.041	0.004	13.646	0.033	0.033	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.002	-0.007	16.052	0.040	0.040	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.016	-0.004	19.527	-0.018	-0.018	0.000	0.000	0.000	0.000
426	A	426	LEU	0	0.007	0.025	20.212	-0.042	-0.042	0.000	0.000	0.000	0.000
427	A	427	THR	0	0.007	-0.005	21.340	-0.024	-0.024	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.768	-0.878	24.536	-0.282	-0.282	0.000	0.000	0.000	0.000
429	A	429	ASN	0	-0.096	-0.062	24.994	0.024	0.024	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.008	-0.007	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.869	-0.926	27.246	-0.145	-0.145	0.000	0.000	0.000	0.000
432	A	432	TRP	0	0.019	-0.009	28.819	0.014	0.014	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.015	0.017	32.906	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	GLN	0	-0.018	0.006	30.219	0.003	0.003	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.001	0.011	32.927	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.015	-0.010	31.331	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	437	ARG	1	0.871	0.928	30.960	0.107	0.107	0.000	0.000	0.000	0.000
438	A	438	GLN	0	0.039	0.060	26.491	-0.025	-0.025	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.854	0.933	25.029	0.221	0.221	0.000	0.000	0.000	0.000
440	A	440	PHE	0	0.067	0.017	20.612	-0.021	-0.021	0.000	0.000	0.000	0.000
441	A	441	GLY	0	-0.013	0.025	20.388	-0.032	-0.032	0.000	0.000	0.000	0.000
442	A	442	LEU	0	0.014	0.015	15.398	-0.012	-0.012	0.000	0.000	0.000	0.000
443	A	443	VAL	0	-0.054	-0.020	19.388	-0.019	-0.019	0.000	0.000	0.000	0.000
444	A	444	MET	0	-0.001	0.020	22.932	0.030	0.030	0.000	0.000	0.000	0.000
445	A	445	VAL	0	0.016	-0.010	25.885	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.794	-0.857	29.253	-0.170	-0.170	0.000	0.000	0.000	0.000
447	A	447	PHE	0	0.017	0.000	29.867	0.004	0.004	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.929	0.978	34.647	0.147	0.147	0.000	0.000	0.000	0.000
449	A	449	THR	0	-0.095	-0.097	35.867	0.004	0.004	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.837	0.940	33.901	0.144	0.144	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.965	0.998	32.131	0.180	0.180	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.790	0.863	26.872	0.217	0.217	0.000	0.000	0.000	0.000
453	A	453	TYR	0	-0.032	-0.030	26.650	0.006	0.006	0.000	0.000	0.000	0.000
454	A	454	LEU	0	-0.015	-0.009	21.226	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	455	ARG	1	0.775	0.876	20.086	0.385	0.385	0.000	0.000	0.000	0.000
456	A	456	PRO	0	0.018	-0.006	17.442	-0.033	-0.033	0.000	0.000	0.000	0.000
457	A	457	SER	0	0.010	-0.034	14.656	-0.084	-0.084	0.000	0.000	0.000	0.000
458	A	458	ALA	0	0.004	0.009	14.768	-0.085	-0.085	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.032	-0.017	16.080	-0.025	-0.025	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.034	0.021	9.956	-0.081	-0.081	0.000	0.000	0.000	0.000
461	A	461	PHE	0	-0.004	0.002	11.051	-0.243	-0.243	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.897	0.947	12.106	0.773	0.773	0.000	0.000	0.000	0.000
463	A	463	GLU	-1	-0.866	-0.905	10.080	-1.221	-1.221	0.000	0.000	0.000	0.000
464	A	464	ILE	0	-0.016	-0.010	7.062	-0.187	-0.187	0.000	0.000	0.000	0.000
465	A	465	ALA	0	-0.039	-0.017	8.566	-0.037	-0.037	0.000	0.000	0.000	0.000
466	A	466	THR	0	-0.059	-0.047	11.372	0.189	0.189	0.000	0.000	0.000	0.000
467	A	467	HIS	0	-0.039	-0.020	4.569	-0.760	-0.594	-0.001	-0.020	-0.145	0.000
468	A	468	ASN	0	-0.023	-0.020	6.950	-0.266	-0.266	0.000	0.000	0.000	0.000
469	A	469	GLY	0	0.018	0.001	4.504	0.538	0.608	-0.001	-0.048	-0.021	0.000
470	A	470	ILE	0	-0.040	-0.007	2.230	-0.111	0.886	3.861	-1.059	-3.799	0.001
471	A	471	PRO	0	-0.009	0.010	2.578	-5.044	-3.797	1.638	-1.023	-1.862	-0.014
472	A	472	ASP	-1	-0.806	-0.925	3.972	-4.767	-4.168	0.002	-0.132	-0.468	-0.001
473	A	473	GLU	-1	-0.949	-0.973	5.147	-1.732	-1.684	-0.001	0.000	-0.047	0.000
474	A	474	LEU	0	-0.044	-0.038	6.282	0.562	0.562	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.025	-0.010	2.361	-5.755	-8.704	10.976	-3.128	-4.899	-0.015
476	A	476	HIS	0	-0.020	0.009	4.841	0.231	0.282	-0.001	-0.001	-0.049	0.000
477	A	477	LEU	0	-0.041	-0.021	7.366	0.309	0.309	0.000	0.000	0.000	0.000
478	A	478	THR	0	-0.041	-0.037	2.762	-0.104	0.287	0.170	-0.111	-0.450	0.000
479	A	479	LEU	0	-0.033	0.007	6.161	0.363	0.363	0.000	0.000	0.000	0.000
480	A	480	ILE	0	0.046	0.008	9.383	0.111	0.111	0.000	0.000	0.000	0.000
481	A	481	GLN	0	-0.060	-0.025	12.890	-0.085	-0.085	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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