FMO DATABASE

FMODB ID: 2NY6R

Calculation Name: 3H38-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H38

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZH4

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7484395.051736
FMO2-HF: Nuclear repulsion	7312799.088489
FMO2-HF: Total energy	-171595.963247
FMO2-MP2: Total energy	-172103.364926

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.
-5.148	-1.941	5.136	-1.949	-6.394	-0.004

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 : -0.023 / q_NPA : -0.025

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	ILE	0	0.013	0.015	3.761	-1.868	-0.052	-0.024	-0.667	-1.125	0.003
4	A	4	PHE	0	0.040	0.017	6.100	0.443	0.443	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.948	0.990	5.714	1.009	1.009	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.837	-0.901	10.567	-0.251	-0.251	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.056	-0.045	12.723	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.068	0.025	15.429	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.927	0.957	17.886	0.093	0.093	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.036	0.020	15.017	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.017	0.019	18.312	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.038	-0.026	20.401	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.997	-0.985	21.152	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.901	0.945	16.989	0.123	0.123	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.022	0.001	21.673	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.853	-0.927	24.320	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.065	0.028	27.726	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.933	0.968	29.440	0.078	0.078	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.018	0.001	26.111	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.025	0.016	23.185	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.008	-0.024	26.632	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.015	0.015	28.813	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.051	0.017	23.343	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.942	0.977	24.896	0.133	0.133	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.037	-0.010	27.096	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.013	0.012	26.725	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.061	0.026	25.165	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.853	0.913	25.941	0.129	0.129	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.020	-0.007	29.162	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.030	0.015	26.645	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.838	-0.929	26.233	-0.210	-0.210	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.941	-0.938	28.538	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.028	-0.007	29.957	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.073	-0.028	28.443	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.001	0.014	26.031	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.018	-0.012	20.844	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.005	0.003	22.571	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.018	-0.015	16.563	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.015	0.040	18.355	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.004	-0.017	16.769	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.013	0.020	15.832	0.039	0.039	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.005	-0.007	15.831	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.111	0.051	17.630	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.010	-0.004	12.873	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.808	0.904	13.244	0.155	0.155	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.793	-0.877	14.299	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.022	0.030	16.097	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.070	-0.050	10.204	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.037	-0.014	13.757	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.040	-0.005	15.744	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.041	-0.025	18.794	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.917	0.949	20.793	0.064	0.064	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.019	-0.031	20.608	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.015	-0.024	23.493	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.964	-0.953	24.269	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.018	-0.006	24.428	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.899	-0.945	21.904	-0.184	-0.184	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.038	-0.027	22.165	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.008	-0.010	19.950	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.002	-0.006	21.995	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.879	-0.949	18.981	-0.406	-0.406	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.071	0.024	23.331	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.110	0.059	27.078	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.057	0.013	28.375	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.036	-0.028	29.746	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.847	-0.911	32.349	-0.137	-0.137	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.001	0.001	28.027	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.006	-0.010	31.672	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.980	-0.997	33.155	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.082	-0.063	33.083	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.051	0.005	32.158	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.910	0.945	34.225	0.088	0.088	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.840	0.941	37.314	0.101	0.101	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.000	0.004	36.271	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.078	-0.022	32.611	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.033	0.014	37.258	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.035	0.007	38.446	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.870	0.941	39.134	0.072	0.072	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.035	0.008	34.816	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.049	-0.004	36.493	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.961	0.979	35.513	0.089	0.089	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.012	-0.026	32.024	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.873	-0.909	35.054	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.920	0.917	26.584	0.137	0.137	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.003	0.028	26.971	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.020	0.011	28.561	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.016	-0.004	28.150	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.020	0.011	30.202	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.009	-0.007	30.691	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.045	-0.007	32.506	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.006	-0.013	33.712	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.046	0.026	33.098	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.976	0.980	36.996	0.064	0.064	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.045	-0.017	37.963	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.008	0.000	36.962	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.016	0.009	29.554	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.891	0.944	31.011	0.108	0.108	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.013	0.008	28.324	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.841	-0.887	26.760	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.002	-0.019	26.767	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.016	-0.015	24.573	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.026	0.030	24.630	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.030	-0.015	20.057	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.825	0.921	21.218	0.200	0.200	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.062	-0.027	20.248	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.826	-0.935	20.679	-0.159	-0.159	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.047	-0.024	21.379	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.001	-0.017	21.405	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.857	-0.931	25.325	-0.094	-0.094	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.056	-0.033	28.625	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.016	0.009	26.855	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.018	-0.021	27.914	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.888	0.928	27.630	0.073	0.073	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.050	0.055	24.269	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.045	-0.012	26.904	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.849	-0.937	25.418	-0.196	-0.196	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.024	-0.012	25.349	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.881	-0.957	24.706	-0.196	-0.196	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.016	0.029	24.156	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.029	-0.058	19.170	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.014	0.031	17.540	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.084	0.022	14.815	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.912	0.968	9.935	1.089	1.089	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.947	0.967	14.021	0.401	0.401	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.693	-0.814	16.457	-0.276	-0.276	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.060	-0.038	11.686	0.026	0.026	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.071	-0.054	11.050	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.797	0.911	13.731	0.283	0.283	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.816	0.917	15.151	0.341	0.341	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.766	-0.858	15.450	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.004	-0.018	12.978	0.030	0.030	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.003	-0.036	7.547	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.005	-0.006	9.514	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.050	-0.033	10.789	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.034	-0.006	10.971	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.033	0.004	8.843	-0.178	-0.178	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.028	0.009	11.907	0.110	0.110	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.008	0.003	13.433	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.839	0.931	16.061	0.442	0.442	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.011	-0.033	18.180	0.021	0.021	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.016	0.016	21.720	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.027	0.004	22.288	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.926	0.974	19.121	0.285	0.285	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.860	-0.924	17.883	-0.381	-0.381	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.030	-0.008	18.306	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.034	0.018	18.038	0.013	0.013	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.037	0.002	12.780	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.005	-0.015	8.861	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.019	-0.023	10.297	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.796	-0.921	5.370	-1.637	-1.637	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.026	-0.026	5.521	-0.703	-0.703	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.003	-0.010	5.119	-0.607	-0.519	-0.001	-0.005	-0.082	0.000
153	A	153	GLY	0	0.018	0.032	2.704	0.237	0.849	0.254	-0.285	-0.581	0.000
154	A	154	GLY	0	0.078	0.030	3.517	0.134	0.222	-0.001	0.119	-0.206	0.000
155	A	155	TYR	0	-0.003	-0.022	5.139	0.269	0.269	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.909	0.945	2.178	-3.998	-3.516	4.909	-1.100	-4.291	-0.007
157	A	157	ASP	-1	-0.712	-0.805	4.622	0.592	0.713	-0.001	-0.011	-0.109	0.000
158	A	158	LEU	0	-0.009	0.010	6.941	0.082	0.082	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.874	0.940	7.766	0.181	0.181	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.962	-0.974	6.384	0.418	0.418	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.001	-0.006	9.414	0.049	0.049	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.036	-0.022	8.834	0.037	0.037	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.042	-0.011	11.066	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.893	0.885	6.446	-0.661	-0.661	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.031	0.006	11.609	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.025	-0.009	10.190	0.073	0.073	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.009	-0.005	11.405	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.040	-0.006	13.881	0.028	0.028	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.050	0.051	16.816	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.052	-0.006	16.520	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.012	-0.017	18.048	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.012	0.014	21.566	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.862	-0.941	20.757	-0.111	-0.111	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.819	-0.912	22.383	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.049	0.025	23.019	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.024	-0.005	23.930	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.850	0.911	18.688	0.115	0.115	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.039	0.028	20.738	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.017	0.011	22.800	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.752	0.866	19.730	0.102	0.102	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.025	0.020	18.316	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.023	0.027	19.315	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.881	0.940	21.791	0.064	0.064	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.056	-0.040	17.293	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.750	-0.853	17.310	0.067	0.067	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.018	0.017	18.880	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.867	0.954	20.020	0.078	0.078	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.049	-0.034	16.902	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.944	-0.961	18.160	0.047	0.047	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.056	-0.011	12.602	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ARG	1	1.003	1.003	11.346	-0.264	-0.264	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.024	-0.019	13.938	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.896	-0.935	10.251	0.463	0.463	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.877	-0.961	12.952	0.282	0.282	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.001	0.008	12.765	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.060	-0.026	12.578	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.832	-0.928	15.429	0.085	0.085	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.948	0.968	18.016	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.033	-0.017	16.038	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.039	-0.011	19.589	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.966	0.971	21.373	-0.106	-0.106	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.014	0.014	22.072	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.022	0.006	23.716	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.068	-0.044	25.476	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.957	-0.977	27.592	0.040	0.040	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.941	-0.962	27.147	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.022	0.000	30.225	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.020	-0.029	27.386	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.028	0.001	27.243	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.834	-0.929	30.353	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.900	0.959	31.090	0.028	0.028	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.029	0.017	28.554	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.001	-0.012	31.635	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.091	0.041	33.067	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.010	-0.011	34.185	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.804	0.912	26.086	0.071	0.071	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.063	0.032	28.949	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.864	0.933	30.820	0.036	0.036	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.022	0.027	28.579	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.803	-0.924	25.089	-0.074	-0.074	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.008	-0.006	28.049	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.806	-0.903	30.554	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.851	0.927	25.566	0.080	0.080	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.025	-0.019	26.112	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.089	-0.013	27.949	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.929	-0.963	30.164	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.909	-0.944	24.513	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.890	0.944	23.315	0.021	0.021	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.020	-0.010	26.788	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.077	0.041	28.198	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.060	0.020	29.844	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.915	0.957	23.550	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.034	0.015	25.865	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.024	0.002	26.893	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.834	0.895	29.115	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.792	0.879	19.733	-0.069	-0.069	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.021	-0.013	26.356	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.003	0.009	27.913	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.030	-0.009	25.225	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.048	-0.024	20.804	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.880	-0.929	26.771	0.033	0.033	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.013	-0.023	26.638	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.006	-0.011	29.803	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.950	0.979	32.966	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.014	-0.001	31.251	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.080	-0.016	30.451	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.033	-0.032	34.292	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.068	0.035	37.832	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.943	0.967	39.436	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.094	0.012	37.754	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.011	-0.001	38.261	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.016	-0.044	34.021	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.015	0.009	36.552	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.047	0.001	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.036	0.033	39.283	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.005	0.005	38.484	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.760	-0.848	34.717	0.019	0.019	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.901	-0.935	37.532	0.016	0.016	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.854	0.934	40.244	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.020	-0.015	35.826	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.932	-0.972	36.938	0.015	0.015	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.013	-0.004	37.863	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.050	-0.021	38.104	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.013	-0.019	34.326	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.803	0.907	37.915	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.019	-0.025	39.554	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.004	0.008	38.432	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.044	0.027	38.455	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	TRP	0	0.060	0.021	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.008	-0.001	43.852	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.885	-0.968	39.378	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-1.022	-0.987	43.792	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.098	-0.063	45.565	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.044	-0.051	47.665	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	0.028	46.555	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.964	-0.981	40.869	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.005	0.006	40.124	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.854	-0.920	38.849	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.982	0.969	33.775	0.025	0.025	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.018	-0.009	35.203	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.005	-0.018	37.126	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.011	0.017	39.597	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.008	-0.008	35.401	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.032	-0.018	37.835	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	HIS	1	0.820	0.905	40.442	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.012	0.023	40.268	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.008	-0.021	34.318	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.039	-0.038	40.261	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.761	-0.841	43.337	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.063	-0.044	45.639	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	TYR	0	-0.010	-0.016	40.746	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.777	-0.846	47.482	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.849	-0.939	49.057	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.912	-0.970	49.508	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.017	-0.009	45.301	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	TRP	0	0.011	-0.006	44.921	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.875	0.930	45.732	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.901	-0.931	43.437	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.019	0.000	40.122	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.751	0.880	41.782	0.016	0.016	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.879	-0.945	43.528	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.857	0.961	33.810	0.022	0.022	0.000	0.000	0.000	0.000
303	A	303	TYR	0	-0.065	-0.047	34.566	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.005	-0.009	38.955	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.029	0.007	40.015	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.972	0.982	43.565	0.024	0.024	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.985	0.968	46.912	0.020	0.020	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.032	-0.030	49.752	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.080	0.073	43.815	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.035	0.017	47.528	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.030	-0.023	49.387	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.917	-0.967	49.092	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.023	0.011	44.756	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.804	0.880	48.889	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.033	-0.015	51.941	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.006	0.014	48.787	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.841	-0.921	49.071	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.889	0.939	50.949	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.026	-0.013	54.588	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.058	0.031	51.124	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.030	-0.023	53.044	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.047	0.019	55.007	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.002	0.012	52.966	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.031	-0.028	51.081	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.939	-0.964	55.067	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	MET	0	0.040	0.022	58.644	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.071	-0.032	53.738	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.074	-0.034	57.461	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.930	-0.960	58.598	0.004	0.004	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.839	0.935	57.260	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.084	0.061	61.755	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	PRO	0	0.007	0.044	62.333	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.044	0.013	61.406	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.014	-0.020	62.167	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	PHE	0	-0.006	-0.018	63.458	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.002	-0.004	58.004	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	TYR	0	0.005	0.008	58.846	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.032	-0.026	59.689	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.024	-0.005	56.358	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.027	0.012	54.299	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.935	0.987	55.918	0.007	0.007	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.022	-0.021	56.566	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.068	-0.008	51.917	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	SER	0	0.031	0.019	47.873	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ASN	0	0.123	0.038	46.031	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.854	-0.931	43.079	-0.017	-0.017	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.017	-0.019	45.430	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	ILE	0	0.022	0.030	47.644	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	CYS	0	-0.029	-0.015	43.089	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	HIS	0	-0.028	-0.028	44.989	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	PHE	0	0.027	-0.002	45.921	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.020	-0.027	45.674	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.007	0.002	42.927	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.053	-0.032	44.263	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	LEU	0	-0.086	-0.013	46.744	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	SER	0	0.063	0.023	45.094	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.013	-0.012	47.078	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.839	-0.930	49.260	0.005	0.005	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.875	0.939	51.651	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.792	-0.895	45.957	0.003	0.003	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.029	0.009	50.240	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.038	-0.010	51.911	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.063	0.015	50.435	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.914	0.974	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	SER	0	0.038	-0.001	52.164	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.102	-0.073	55.401	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.023	0.006	50.858	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.026	-0.016	51.979	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.810	0.913	55.585	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.051	0.035	57.577	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.894	0.975	52.639	0.011	0.011	0.000	0.000	0.000	0.000
372	A	372	ASN	0	-0.005	-0.013	56.211	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.025	-0.005	59.388	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.914	0.977	57.657	0.010	0.010	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.096	-0.049	62.904	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.805	-0.913	64.802	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	377	LYS	1	0.751	0.864	68.114	0.006	0.006	0.000	0.000	0.000	0.000
378	A	378	ILE	0	-0.001	-0.003	70.043	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.010	-0.004	73.406	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	GLY	0	0.058	0.044	72.367	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.852	-0.949	71.393	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	382	TYR	0	-0.073	-0.050	75.192	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.002	0.011	76.791	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.044	0.029	76.260	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.905	0.938	76.076	0.009	0.009	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.813	0.929	80.546	0.008	0.008	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.081	0.039	83.906	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ILE	0	0.021	0.024	81.207	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.004	0.008	82.161	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.040	-0.010	79.360	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.107	-0.006	77.620	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.900	0.967	73.719	0.006	0.006	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.072	0.032	74.789	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.004	0.030	75.131	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.032	0.019	72.313	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.957	-0.998	71.868	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.040	0.010	73.009	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.015	-0.017	70.861	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.923	-0.954	65.902	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	400	LYS	1	0.908	0.960	69.466	0.005	0.005	0.000	0.000	0.000	0.000
401	A	401	ILE	0	0.000	0.031	71.813	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.010	-0.002	64.914	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	MET	0	-0.079	-0.056	64.711	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.900	0.980	68.199	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	LYS	1	1.034	1.009	67.534	0.006	0.006	0.000	0.000	0.000	0.000
406	A	406	LEU	0	-0.114	0.014	62.394	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	ASP	-1	-0.916	-0.965	64.765	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	408	GLY	0	-0.064	-0.066	66.804	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.783	-0.890	68.390	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.122	-0.080	70.181	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.908	0.953	71.412	0.003	0.003	0.000	0.000	0.000	0.000
412	A	412	ASP	-1	-0.671	-0.830	73.774	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.903	-0.945	76.043	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-1.004	-1.010	78.561	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.731	-0.902	72.497	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	ILE	0	-0.041	-0.021	77.161	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.017	-0.025	78.694	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.954	-0.986	77.742	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.879	-0.953	75.520	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.120	-0.046	78.972	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.023	-0.020	81.712	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	ALA	0	0.009	0.022	79.234	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	SER	0	-0.110	-0.055	80.528	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	LEU	0	-0.066	-0.009	81.742	0.000	0.000	0.000	0.000	0.000	0.000

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