FMO DATABASE

FMODB ID: L77M9

Calculation Name: 3GTY-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GTY

Chain ID: X

ChEMBL ID:

UniProt ID: P38526

Base Structure: X-ray

Registration Date: 2023-09-27

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	414
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6127052.432637
FMO2-HF: Nuclear repulsion	5958273.773176
FMO2-HF: Total energy	-168778.659461
FMO2-MP2: Total energy	-169278.848577

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(X:1:MET)

Summations of interaction energy for fragment #1(X: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.
-27.545	-23.336	27.257	-11.826	-19.638	-0.084

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / q_NPA : -0.029

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	X	3	VAL	0	-0.006	0.005	2.604	-1.279	1.348	0.874	-1.033	-2.467	0.001
4	X	4	LYS	1	0.917	0.962	4.779	0.378	0.435	-0.001	-0.011	-0.044	0.000
5	X	5	GLU	-1	-0.837	-0.909	8.496	0.137	0.137	0.000	0.000	0.000	0.000
6	X	6	LEU	0	-0.062	-0.018	11.411	-0.048	-0.048	0.000	0.000	0.000	0.000
7	X	7	GLU	-1	-0.958	-0.979	13.877	0.037	0.037	0.000	0.000	0.000	0.000
8	X	8	ARG	1	0.871	0.907	14.475	0.018	0.018	0.000	0.000	0.000	0.000
9	X	9	ASP	-1	-0.907	-0.965	18.021	0.051	0.051	0.000	0.000	0.000	0.000
10	X	10	LYS	1	0.884	0.943	21.058	-0.028	-0.028	0.000	0.000	0.000	0.000
11	X	11	ASN	0	0.022	0.006	19.806	-0.012	-0.012	0.000	0.000	0.000	0.000
12	X	12	ARG	1	0.825	0.921	18.027	-0.104	-0.104	0.000	0.000	0.000	0.000
13	X	13	VAL	0	-0.007	0.001	13.147	-0.026	-0.026	0.000	0.000	0.000	0.000
14	X	14	VAL	0	0.028	0.034	12.903	0.058	0.058	0.000	0.000	0.000	0.000
15	X	15	LEU	0	-0.047	-0.031	7.226	-0.049	-0.049	0.000	0.000	0.000	0.000
16	X	16	GLU	-1	-0.882	-0.953	7.776	-0.060	-0.060	0.000	0.000	0.000	0.000
17	X	17	TYR	0	0.001	-0.027	2.684	-1.904	-3.150	5.190	-1.153	-2.791	0.009
18	X	18	VAL	0	-0.002	-0.007	4.239	-0.251	0.051	-0.001	-0.043	-0.258	0.000
19	X	19	PHE	0	0.021	0.005	2.428	-5.369	-2.801	4.258	-2.268	-4.559	-0.015
20	X	20	GLY	0	-0.020	-0.013	3.499	-0.421	-0.476	0.002	0.129	-0.076	0.000
21	X	21	ALA	0	0.018	-0.005	6.061	-0.432	-0.432	0.000	0.000	0.000	0.000
22	X	22	GLU	-1	-0.926	-0.961	6.950	-0.364	-0.364	0.000	0.000	0.000	0.000
23	X	23	GLU	-1	-0.839	-0.911	1.985	-14.421	-18.497	14.333	-5.184	-5.072	-0.057
24	X	24	ILE	0	0.003	0.017	5.986	0.536	0.536	0.000	0.000	0.000	0.000
25	X	25	ALA	0	0.013	-0.003	8.360	0.273	0.273	0.000	0.000	0.000	0.000
26	X	26	GLN	0	-0.009	0.002	7.577	0.120	0.120	0.000	0.000	0.000	0.000
27	X	27	ALA	0	0.027	0.020	8.848	0.160	0.160	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.855	-0.945	10.688	-0.066	-0.066	0.000	0.000	0.000	0.000
29	X	29	ASP	-1	-0.964	-0.993	13.129	-0.043	-0.043	0.000	0.000	0.000	0.000
30	X	30	LYS	1	0.868	0.937	12.786	-0.337	-0.337	0.000	0.000	0.000	0.000
31	X	31	ALA	0	0.038	0.019	14.536	0.024	0.024	0.000	0.000	0.000	0.000
32	X	32	VAL	0	-0.002	0.001	16.044	0.000	0.000	0.000	0.000	0.000	0.000
33	X	33	ARG	1	0.877	0.946	14.928	-0.076	-0.076	0.000	0.000	0.000	0.000
34	X	34	TYR	0	0.033	0.015	18.111	-0.009	-0.009	0.000	0.000	0.000	0.000
35	X	35	LEU	0	0.049	0.008	19.812	-0.007	-0.007	0.000	0.000	0.000	0.000
36	X	36	ASN	0	-0.054	-0.031	21.660	-0.009	-0.009	0.000	0.000	0.000	0.000
37	X	37	GLN	0	-0.111	-0.044	22.174	0.006	0.006	0.000	0.000	0.000	0.000
38	X	38	ARG	1	0.865	0.946	22.539	-0.152	-0.152	0.000	0.000	0.000	0.000
39	X	39	VAL	0	0.013	0.013	26.252	-0.010	-0.010	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.888	-0.945	27.965	0.046	0.046	0.000	0.000	0.000	0.000
41	X	41	ILE	0	-0.001	0.001	29.025	-0.002	-0.002	0.000	0.000	0.000	0.000
42	X	42	PRO	0	-0.002	-0.012	32.448	-0.001	-0.001	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.000	0.019	32.504	-0.004	-0.004	0.000	0.000	0.000	0.000
44	X	44	PHE	0	-0.039	-0.042	29.687	-0.003	-0.003	0.000	0.000	0.000	0.000
45	X	45	ARG	1	0.880	0.938	32.539	-0.022	-0.022	0.000	0.000	0.000	0.000
46	X	46	LYS	1	1.081	1.034	31.078	-0.050	-0.050	0.000	0.000	0.000	0.000
47	X	47	GLY	0	0.014	0.018	27.210	-0.004	-0.004	0.000	0.000	0.000	0.000
48	X	48	ARG	1	0.914	0.947	26.343	-0.010	-0.010	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.009	0.021	24.651	-0.010	-0.010	0.000	0.000	0.000	0.000
50	X	50	PRO	0	0.001	0.012	22.920	0.003	0.003	0.000	0.000	0.000	0.000
51	X	51	LYS	1	1.002	1.004	17.933	0.146	0.146	0.000	0.000	0.000	0.000
52	X	52	ASN	0	-0.077	-0.041	21.301	0.014	0.014	0.000	0.000	0.000	0.000
53	X	53	VAL	0	0.031	-0.009	24.085	0.005	0.005	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.070	0.051	21.269	0.001	0.001	0.000	0.000	0.000	0.000
55	X	55	LYS	1	1.058	1.035	19.818	0.041	0.041	0.000	0.000	0.000	0.000
56	X	56	MET	0	-0.070	-0.019	23.424	0.002	0.002	0.000	0.000	0.000	0.000
57	X	57	LYS	1	0.892	0.916	26.288	-0.013	-0.013	0.000	0.000	0.000	0.000
58	X	58	LEU	0	0.005	0.037	24.741	-0.002	-0.002	0.000	0.000	0.000	0.000
59	X	59	GLY	0	-0.034	-0.022	23.884	0.005	0.005	0.000	0.000	0.000	0.000
60	X	60	GLU	-1	-0.942	-0.972	21.045	0.095	0.095	0.000	0.000	0.000	0.000
61	X	61	GLU	-1	-0.807	-0.921	19.882	0.114	0.114	0.000	0.000	0.000	0.000
62	X	62	PHE	0	-0.066	-0.026	17.277	0.021	0.021	0.000	0.000	0.000	0.000
63	X	63	GLN	0	0.005	-0.012	15.459	0.048	0.048	0.000	0.000	0.000	0.000
64	X	64	GLU	-1	-0.938	-0.953	14.775	0.236	0.236	0.000	0.000	0.000	0.000
65	X	65	TYR	0	0.024	-0.002	14.675	0.057	0.057	0.000	0.000	0.000	0.000
66	X	66	THR	0	-0.081	-0.034	11.485	0.012	0.012	0.000	0.000	0.000	0.000
67	X	67	LEU	0	0.014	0.002	9.722	0.084	0.084	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.916	-0.965	9.897	0.753	0.753	0.000	0.000	0.000	0.000
69	X	69	PHE	0	-0.054	-0.032	10.769	0.021	0.021	0.000	0.000	0.000	0.000
70	X	70	LEU	0	-0.053	-0.020	5.399	0.048	0.048	0.000	0.000	0.000	0.000
71	X	71	MET	0	-0.015	-0.009	5.702	0.925	1.092	-0.001	-0.007	-0.160	0.000
72	X	72	ASP	-1	-0.833	-0.921	6.563	1.303	1.303	0.000	0.000	0.000	0.000
73	X	73	LEU	0	-0.087	-0.040	3.521	-1.418	-0.615	0.560	-0.319	-1.043	0.001
74	X	74	ILE	0	-0.003	0.014	2.918	-2.770	-0.733	1.943	-1.487	-2.493	-0.018
75	X	75	PRO	0	-0.002	0.007	4.634	-1.256	-1.222	0.000	-0.010	-0.024	0.000
76	X	76	ASP	-1	-0.870	-0.943	5.736	0.296	0.296	0.000	0.000	0.000	0.000
77	X	77	THR	0	-0.051	-0.031	3.066	-2.216	-1.247	0.101	-0.439	-0.631	-0.005
78	X	78	LEU	0	-0.083	-0.037	5.139	0.134	0.156	-0.001	-0.001	-0.020	0.000
79	X	79	LYS	1	0.869	0.917	8.483	-0.319	-0.319	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.962	-0.966	10.502	-0.027	-0.027	0.000	0.000	0.000	0.000
81	X	81	ARG	1	0.930	0.977	10.823	-0.083	-0.083	0.000	0.000	0.000	0.000
82	X	82	LYS	1	0.935	0.965	13.784	-0.090	-0.090	0.000	0.000	0.000	0.000
83	X	83	LEU	0	-0.003	-0.008	13.046	0.003	0.003	0.000	0.000	0.000	0.000
84	X	84	ILE	0	0.030	0.050	17.259	0.002	0.002	0.000	0.000	0.000	0.000
85	X	85	LEU	0	0.006	-0.031	18.566	-0.003	-0.003	0.000	0.000	0.000	0.000
86	X	86	SER	0	-0.041	-0.009	16.306	0.021	0.021	0.000	0.000	0.000	0.000
87	X	87	PRO	0	-0.008	0.010	11.991	-0.006	-0.006	0.000	0.000	0.000	0.000
88	X	88	ILE	0	-0.005	0.002	14.042	0.024	0.024	0.000	0.000	0.000	0.000
89	X	89	VAL	0	-0.014	-0.018	11.522	0.031	0.031	0.000	0.000	0.000	0.000
90	X	90	THR	0	-0.013	0.014	13.617	-0.041	-0.041	0.000	0.000	0.000	0.000
91	X	91	GLU	-1	-0.876	-0.937	13.224	0.098	0.098	0.000	0.000	0.000	0.000
92	X	92	ARG	1	0.961	0.967	11.400	-0.313	-0.313	0.000	0.000	0.000	0.000
93	X	93	GLU	-1	-0.949	-0.969	11.083	-0.103	-0.103	0.000	0.000	0.000	0.000
94	X	94	LEU	0	0.032	0.008	10.360	-0.028	-0.028	0.000	0.000	0.000	0.000
95	X	95	LYS	1	0.865	0.939	11.952	0.140	0.140	0.000	0.000	0.000	0.000
96	X	96	ASP	-1	-0.919	-0.974	12.578	-0.289	-0.289	0.000	0.000	0.000	0.000
97	X	97	VAL	0	-0.020	0.005	11.100	-0.036	-0.036	0.000	0.000	0.000	0.000
98	X	98	THR	0	0.032	-0.001	8.146	-0.239	-0.239	0.000	0.000	0.000	0.000
99	X	99	ALA	0	0.021	0.001	7.157	0.222	0.222	0.000	0.000	0.000	0.000
100	X	100	ARG	1	0.931	0.979	7.058	-0.252	-0.252	0.000	0.000	0.000	0.000
101	X	101	VAL	0	-0.003	-0.002	6.822	-0.036	-0.036	0.000	0.000	0.000	0.000
102	X	102	VAL	0	0.001	0.018	7.864	0.131	0.131	0.000	0.000	0.000	0.000
103	X	103	VAL	0	-0.035	-0.012	8.949	-0.015	-0.015	0.000	0.000	0.000	0.000
104	X	104	GLU	-1	-0.808	-0.895	11.394	0.134	0.134	0.000	0.000	0.000	0.000
105	X	105	VAL	0	-0.038	-0.040	10.734	0.021	0.021	0.000	0.000	0.000	0.000
106	X	106	HIS	0	0.029	0.024	14.024	-0.067	-0.067	0.000	0.000	0.000	0.000
107	X	107	GLU	-1	-0.910	-0.947	15.578	0.073	0.073	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.840	-0.941	17.396	0.117	0.117	0.000	0.000	0.000	0.000
109	X	109	PRO	0	-0.013	0.012	20.796	-0.009	-0.009	0.000	0.000	0.000	0.000
110	X	110	GLU	-1	-0.940	-0.949	22.541	0.029	0.029	0.000	0.000	0.000	0.000
111	X	111	VAL	0	0.035	0.002	25.060	0.000	0.000	0.000	0.000	0.000	0.000
112	X	112	ARG	1	0.887	0.947	27.271	-0.028	-0.028	0.000	0.000	0.000	0.000
113	X	113	ILE	0	0.025	0.019	31.747	0.001	0.001	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.053	0.006	34.650	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	115	ASP	-1	-0.973	-0.981	38.210	0.017	0.017	0.000	0.000	0.000	0.000
116	X	116	ILE	0	0.081	0.032	37.963	0.000	0.000	0.000	0.000	0.000	0.000
117	X	117	SER	0	-0.016	-0.001	41.426	0.001	0.001	0.000	0.000	0.000	0.000
118	X	118	LYS	1	0.855	0.930	43.241	-0.018	-0.018	0.000	0.000	0.000	0.000
119	X	119	ILE	0	0.017	0.027	41.497	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	120	GLU	-1	-0.953	-0.990	45.502	0.020	0.020	0.000	0.000	0.000	0.000
121	X	121	VAL	0	0.003	0.003	46.124	0.001	0.001	0.000	0.000	0.000	0.000
122	X	122	GLU	-1	-0.903	-0.949	49.009	0.021	0.021	0.000	0.000	0.000	0.000
123	X	123	LYS	1	0.955	0.971	51.916	-0.021	-0.021	0.000	0.000	0.000	0.000
124	X	124	VAL	0	0.005	-0.006	54.208	-0.001	-0.001	0.000	0.000	0.000	0.000
125	X	125	ASP	-1	-0.924	-0.966	57.646	0.017	0.017	0.000	0.000	0.000	0.000
126	X	126	GLU	-1	-0.812	-0.911	57.356	0.021	0.021	0.000	0.000	0.000	0.000
127	X	127	GLU	-1	-0.873	-0.950	59.987	0.018	0.018	0.000	0.000	0.000	0.000
128	X	128	LYS	1	0.868	0.938	63.395	-0.016	-0.016	0.000	0.000	0.000	0.000
129	X	129	VAL	0	-0.034	-0.024	59.746	0.000	0.000	0.000	0.000	0.000	0.000
130	X	130	LEU	0	-0.005	0.004	60.762	0.000	0.000	0.000	0.000	0.000	0.000
131	X	131	GLU	-1	-0.969	-0.965	64.141	0.015	0.015	0.000	0.000	0.000	0.000
132	X	132	LYS	1	0.900	0.940	65.353	-0.016	-0.016	0.000	0.000	0.000	0.000
133	X	133	TYR	0	0.009	0.018	62.714	0.000	0.000	0.000	0.000	0.000	0.000
134	X	134	VAL	0	0.040	0.000	65.760	0.000	0.000	0.000	0.000	0.000	0.000
135	X	135	GLU	-1	-0.990	-0.980	68.531	0.016	0.016	0.000	0.000	0.000	0.000
136	X	136	ARG	1	0.997	0.989	62.664	-0.021	-0.021	0.000	0.000	0.000	0.000
137	X	137	ARG	1	0.846	0.917	65.249	-0.020	-0.020	0.000	0.000	0.000	0.000
138	X	138	ILE	0	-0.011	-0.027	69.274	0.000	0.000	0.000	0.000	0.000	0.000
139	X	139	GLU	-1	-0.893	-0.945	72.744	0.015	0.015	0.000	0.000	0.000	0.000
140	X	140	ASP	-1	-0.864	-0.933	69.316	0.019	0.019	0.000	0.000	0.000	0.000
141	X	141	LEU	0	-0.092	-0.047	71.077	0.000	0.000	0.000	0.000	0.000	0.000
142	X	142	ARG	1	0.760	0.883	73.492	-0.015	-0.015	0.000	0.000	0.000	0.000
143	X	143	GLU	-1	-0.828	-0.906	74.967	0.016	0.016	0.000	0.000	0.000	0.000
144	X	144	SER	0	0.027	-0.010	73.836	0.000	0.000	0.000	0.000	0.000	0.000
145	X	145	HIS	0	-0.089	-0.018	75.517	0.000	0.000	0.000	0.000	0.000	0.000
146	X	146	ALA	0	-0.020	-0.007	78.748	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	147	LEU	0	0.010	0.014	81.103	0.000	0.000	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.010	-0.023	83.449	0.000	0.000	0.000	0.000	0.000	0.000
149	X	149	GLU	-1	-0.962	-0.977	86.780	0.011	0.011	0.000	0.000	0.000	0.000
150	X	150	PRO	0	-0.013	-0.002	90.358	0.000	0.000	0.000	0.000	0.000	0.000
151	X	151	LYS	1	0.876	0.967	91.273	-0.012	-0.012	0.000	0.000	0.000	0.000
152	X	152	GLU	-1	-0.955	-0.985	93.529	0.011	0.011	0.000	0.000	0.000	0.000
153	X	153	GLY	0	-0.092	-0.047	94.846	0.000	0.000	0.000	0.000	0.000	0.000
154	X	154	PRO	0	-0.016	-0.017	93.209	0.000	0.000	0.000	0.000	0.000	0.000
155	X	155	ALA	0	0.010	0.019	87.954	0.000	0.000	0.000	0.000	0.000	0.000
156	X	156	GLU	-1	-0.942	-0.969	88.220	0.012	0.012	0.000	0.000	0.000	0.000
157	X	157	ALA	0	0.044	-0.005	83.998	0.000	0.000	0.000	0.000	0.000	0.000
158	X	158	GLY	0	0.031	0.025	83.311	0.000	0.000	0.000	0.000	0.000	0.000
159	X	159	ASP	-1	-0.862	-0.936	84.383	0.013	0.013	0.000	0.000	0.000	0.000
160	X	160	LEU	0	-0.038	-0.023	81.098	0.000	0.000	0.000	0.000	0.000	0.000
161	X	161	VAL	0	-0.028	-0.005	84.010	0.000	0.000	0.000	0.000	0.000	0.000
162	X	162	ARG	1	0.893	0.952	83.465	-0.014	-0.014	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.008	-0.015	82.717	0.000	0.000	0.000	0.000	0.000	0.000
164	X	164	ASN	0	0.067	0.020	83.614	0.001	0.001	0.000	0.000	0.000	0.000
165	X	165	MET	0	-0.055	0.000	77.976	0.000	0.000	0.000	0.000	0.000	0.000
166	X	166	GLU	-1	-0.909	-0.967	82.187	0.015	0.015	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.005	0.000	79.139	0.000	0.000	0.000	0.000	0.000	0.000
168	X	168	TYR	0	-0.076	-0.056	82.301	0.000	0.000	0.000	0.000	0.000	0.000
169	X	169	ASN	0	-0.006	0.005	81.495	0.000	0.000	0.000	0.000	0.000	0.000
170	X	170	GLU	-1	-0.916	-0.962	82.834	0.016	0.016	0.000	0.000	0.000	0.000
171	X	171	GLU	-1	-0.902	-0.965	84.587	0.016	0.016	0.000	0.000	0.000	0.000
172	X	172	GLY	0	-0.006	-0.003	86.904	0.000	0.000	0.000	0.000	0.000	0.000
173	X	173	LYS	1	0.887	0.936	81.975	-0.017	-0.017	0.000	0.000	0.000	0.000
174	X	174	LYS	1	0.992	1.005	84.037	-0.015	-0.015	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.064	-0.024	78.808	0.000	0.000	0.000	0.000	0.000	0.000
176	X	176	THR	0	-0.057	-0.027	76.688	0.000	0.000	0.000	0.000	0.000	0.000
177	X	177	SER	0	0.004	-0.003	80.050	0.000	0.000	0.000	0.000	0.000	0.000
178	X	178	ARG	1	0.903	0.944	74.893	-0.019	-0.019	0.000	0.000	0.000	0.000
179	X	179	GLU	-1	-0.814	-0.904	80.032	0.015	0.015	0.000	0.000	0.000	0.000
180	X	180	TYR	0	-0.070	-0.015	75.191	0.001	0.001	0.000	0.000	0.000	0.000
181	X	181	GLU	-1	-0.878	-0.955	78.898	0.016	0.016	0.000	0.000	0.000	0.000
182	X	182	TYR	0	-0.035	-0.015	76.795	0.000	0.000	0.000	0.000	0.000	0.000
183	X	183	VAL	0	0.049	0.023	77.894	0.000	0.000	0.000	0.000	0.000	0.000
184	X	184	ILE	0	-0.084	-0.026	79.833	0.000	0.000	0.000	0.000	0.000	0.000
185	X	185	SER	0	0.010	-0.005	77.003	0.000	0.000	0.000	0.000	0.000	0.000
186	X	186	GLU	-1	-0.933	-0.991	79.959	0.013	0.013	0.000	0.000	0.000	0.000
187	X	187	ASP	-1	-0.994	-0.970	80.967	0.014	0.014	0.000	0.000	0.000	0.000
188	X	188	GLU	-1	-0.876	-0.936	77.138	0.017	0.017	0.000	0.000	0.000	0.000
189	X	189	ASP	-1	-0.949	-0.964	77.447	0.015	0.015	0.000	0.000	0.000	0.000
190	X	190	ARG	1	0.909	0.945	75.002	-0.017	-0.017	0.000	0.000	0.000	0.000
191	X	191	PRO	0	-0.016	-0.027	74.403	0.000	0.000	0.000	0.000	0.000	0.000
192	X	192	PHE	0	0.011	0.020	76.943	0.000	0.000	0.000	0.000	0.000	0.000
193	X	193	VAL	0	0.023	-0.016	78.950	0.000	0.000	0.000	0.000	0.000	0.000
194	X	194	LYS	1	1.001	1.014	80.585	-0.016	-0.016	0.000	0.000	0.000	0.000
195	X	195	ASP	-1	-0.971	-0.985	82.908	0.015	0.015	0.000	0.000	0.000	0.000
196	X	196	LEU	0	-0.075	-0.042	82.981	0.000	0.000	0.000	0.000	0.000	0.000
197	X	197	VAL	0	0.063	0.040	84.498	0.000	0.000	0.000	0.000	0.000	0.000
198	X	198	GLY	0	-0.054	-0.023	87.122	0.000	0.000	0.000	0.000	0.000	0.000
199	X	199	LYS	1	0.859	0.948	89.177	-0.013	-0.013	0.000	0.000	0.000	0.000
200	X	200	LYS	1	0.969	0.986	91.244	-0.011	-0.011	0.000	0.000	0.000	0.000
201	X	201	LYS	1	0.935	0.956	92.341	-0.012	-0.012	0.000	0.000	0.000	0.000
202	X	202	GLY	0	-0.032	-0.011	92.461	0.000	0.000	0.000	0.000	0.000	0.000
203	X	203	ASP	-1	-0.908	-0.933	92.229	0.012	0.012	0.000	0.000	0.000	0.000
204	X	204	VAL	0	0.017	-0.001	89.792	0.000	0.000	0.000	0.000	0.000	0.000
205	X	205	VAL	0	-0.070	-0.040	86.578	0.000	0.000	0.000	0.000	0.000	0.000
206	X	206	GLU	-1	-0.913	-0.960	86.937	0.014	0.014	0.000	0.000	0.000	0.000
207	X	207	ILE	0	-0.038	-0.028	82.446	0.000	0.000	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.900	-0.941	83.752	0.015	0.015	0.000	0.000	0.000	0.000
209	X	209	ARG	1	0.921	0.949	75.692	-0.018	-0.018	0.000	0.000	0.000	0.000
210	X	210	GLU	-1	-0.935	-0.965	79.449	0.017	0.017	0.000	0.000	0.000	0.000
211	X	211	TYR	0	-0.081	-0.049	74.452	0.000	0.000	0.000	0.000	0.000	0.000
212	X	212	GLU	-1	-0.910	-0.971	71.127	0.022	0.022	0.000	0.000	0.000	0.000
213	X	213	GLY	0	-0.029	-0.001	75.266	0.000	0.000	0.000	0.000	0.000	0.000
214	X	214	LYS	1	0.946	0.987	76.831	-0.020	-0.020	0.000	0.000	0.000	0.000
215	X	215	LYS	1	0.965	0.985	79.593	-0.015	-0.015	0.000	0.000	0.000	0.000
216	X	216	TYR	0	-0.020	-0.014	76.873	0.000	0.000	0.000	0.000	0.000	0.000
217	X	217	THR	0	0.006	-0.003	81.761	0.000	0.000	0.000	0.000	0.000	0.000
218	X	218	TYR	0	-0.003	0.019	76.750	0.000	0.000	0.000	0.000	0.000	0.000
219	X	219	LYS	1	0.934	0.972	83.597	-0.014	-0.014	0.000	0.000	0.000	0.000
220	X	220	LEU	0	0.003	-0.012	81.948	0.000	0.000	0.000	0.000	0.000	0.000
221	X	221	GLU	-1	-0.922	-0.948	85.976	0.013	0.013	0.000	0.000	0.000	0.000
222	X	222	VAL	0	-0.003	-0.002	87.526	0.000	0.000	0.000	0.000	0.000	0.000
223	X	223	GLU	-1	-0.888	-0.945	87.426	0.014	0.014	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.946	-0.985	88.365	0.012	0.012	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.009	-0.001	87.945	0.000	0.000	0.000	0.000	0.000	0.000
226	X	226	TYR	0	0.012	0.000	86.224	0.000	0.000	0.000	0.000	0.000	0.000
227	X	227	LYS	1	0.955	0.970	88.125	-0.012	-0.012	0.000	0.000	0.000	0.000
228	X	228	ARG	1	0.834	0.923	78.923	-0.015	-0.015	0.000	0.000	0.000	0.000
229	X	229	THR	0	-0.066	-0.040	85.454	0.000	0.000	0.000	0.000	0.000	0.000
230	X	230	LEU	0	0.009	0.007	78.820	0.000	0.000	0.000	0.000	0.000	0.000
231	X	231	PRO	0	0.015	0.041	80.688	0.000	0.000	0.000	0.000	0.000	0.000
232	X	232	GLU	-1	-0.925	-0.973	81.658	0.012	0.012	0.000	0.000	0.000	0.000
233	X	233	ILE	0	0.001	-0.012	77.428	0.000	0.000	0.000	0.000	0.000	0.000
234	X	234	GLY	0	0.051	0.030	80.393	0.000	0.000	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.909	-0.979	80.124	0.013	0.013	0.000	0.000	0.000	0.000
236	X	236	GLU	-1	-0.984	-1.002	80.770	0.013	0.013	0.000	0.000	0.000	0.000
237	X	237	LEU	0	0.030	0.037	77.003	0.000	0.000	0.000	0.000	0.000	0.000
238	X	238	ALA	0	0.004	-0.001	76.365	0.000	0.000	0.000	0.000	0.000	0.000
239	X	239	LYS	1	0.958	0.993	76.899	-0.013	-0.013	0.000	0.000	0.000	0.000
240	X	240	SER	0	-0.052	-0.046	78.653	0.000	0.000	0.000	0.000	0.000	0.000
241	X	241	VAL	0	-0.073	-0.030	72.481	0.000	0.000	0.000	0.000	0.000	0.000
242	X	242	ASN	0	-0.021	-0.005	72.696	0.000	0.000	0.000	0.000	0.000	0.000
243	X	243	ASN	0	-0.012	-0.012	74.983	-0.001	-0.001	0.000	0.000	0.000	0.000
244	X	244	GLU	-1	-0.959	-0.964	69.783	0.019	0.019	0.000	0.000	0.000	0.000
245	X	245	PHE	0	0.016	-0.011	69.794	0.000	0.000	0.000	0.000	0.000	0.000
246	X	246	GLU	-1	-0.955	-0.970	75.094	0.013	0.013	0.000	0.000	0.000	0.000
247	X	247	THR	0	0.002	-0.004	77.448	0.000	0.000	0.000	0.000	0.000	0.000
248	X	248	LEU	0	0.017	0.008	75.885	0.000	0.000	0.000	0.000	0.000	0.000
249	X	249	GLU	-1	-0.989	-1.006	74.259	0.014	0.014	0.000	0.000	0.000	0.000
250	X	250	GLN	0	-0.040	-0.020	70.462	0.000	0.000	0.000	0.000	0.000	0.000
251	X	251	LEU	0	0.036	0.023	71.596	0.001	0.001	0.000	0.000	0.000	0.000
252	X	252	LYS	1	0.964	0.965	70.496	-0.014	-0.014	0.000	0.000	0.000	0.000
253	X	253	GLU	-1	-0.925	-0.923	68.018	0.017	0.017	0.000	0.000	0.000	0.000
254	X	254	SER	0	-0.026	-0.009	67.039	0.001	0.001	0.000	0.000	0.000	0.000
255	X	255	LEU	0	0.060	0.014	65.683	0.001	0.001	0.000	0.000	0.000	0.000
256	X	256	LYS	1	0.930	0.973	64.404	-0.017	-0.017	0.000	0.000	0.000	0.000
257	X	257	LYS	1	0.874	0.931	62.520	-0.019	-0.019	0.000	0.000	0.000	0.000
258	X	258	GLU	-1	-0.779	-0.865	61.014	0.022	0.022	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.013	0.006	60.507	0.001	0.001	0.000	0.000	0.000	0.000
260	X	260	LYS	1	0.899	0.937	57.675	-0.020	-0.020	0.000	0.000	0.000	0.000
261	X	261	GLU	-1	-0.967	-0.963	56.145	0.026	0.026	0.000	0.000	0.000	0.000
262	X	262	ILE	0	0.007	0.001	54.890	0.001	0.001	0.000	0.000	0.000	0.000
263	X	263	TYR	0	-0.034	-0.036	55.139	0.001	0.001	0.000	0.000	0.000	0.000
264	X	264	ASP	-1	-0.915	-0.968	53.061	0.025	0.025	0.000	0.000	0.000	0.000
265	X	265	VAL	0	-0.080	-0.033	49.798	0.001	0.001	0.000	0.000	0.000	0.000
266	X	266	GLU	-1	-0.889	-0.956	49.978	0.029	0.029	0.000	0.000	0.000	0.000
267	X	267	MET	0	-0.038	0.003	50.909	0.000	0.000	0.000	0.000	0.000	0.000
268	X	268	LYS	1	0.887	0.939	45.953	-0.030	-0.030	0.000	0.000	0.000	0.000
269	X	269	GLU	-1	-0.843	-0.934	44.669	0.040	0.040	0.000	0.000	0.000	0.000
270	X	270	SER	0	0.083	0.065	46.107	0.001	0.001	0.000	0.000	0.000	0.000
271	X	271	MET	0	-0.061	-0.027	46.994	0.000	0.000	0.000	0.000	0.000	0.000
272	X	272	ARG	1	0.805	0.890	41.643	-0.037	-0.037	0.000	0.000	0.000	0.000
273	X	273	GLU	-1	-0.929	-0.953	42.693	0.039	0.039	0.000	0.000	0.000	0.000
274	X	274	GLN	0	0.047	0.009	42.883	0.000	0.000	0.000	0.000	0.000	0.000
275	X	275	LEU	0	-0.071	-0.042	40.415	0.000	0.000	0.000	0.000	0.000	0.000
276	X	276	LEU	0	-0.018	-0.015	36.285	0.001	0.001	0.000	0.000	0.000	0.000
277	X	277	GLU	-1	-0.969	-0.990	39.215	0.037	0.037	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.962	0.975	41.141	-0.027	-0.027	0.000	0.000	0.000	0.000
279	X	279	LEU	0	-0.038	0.006	36.034	-0.001	-0.001	0.000	0.000	0.000	0.000
280	X	280	PRO	0	-0.007	-0.021	35.979	-0.002	-0.002	0.000	0.000	0.000	0.000
281	X	281	GLU	-1	-0.921	-0.952	37.191	0.028	0.028	0.000	0.000	0.000	0.000
282	X	282	ILE	0	-0.093	-0.035	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
283	X	283	VAL	0	-0.050	-0.016	32.443	0.000	0.000	0.000	0.000	0.000	0.000
284	X	284	GLU	-1	-0.950	-0.973	32.554	0.023	0.023	0.000	0.000	0.000	0.000
285	X	285	ILE	0	-0.013	-0.013	27.232	0.000	0.000	0.000	0.000	0.000	0.000
286	X	286	GLU	-1	-0.934	-0.965	25.313	0.029	0.029	0.000	0.000	0.000	0.000
287	X	287	ILE	0	0.004	-0.020	24.063	0.006	0.006	0.000	0.000	0.000	0.000
288	X	288	SER	0	-0.006	0.018	22.418	-0.010	-0.010	0.000	0.000	0.000	0.000
289	X	289	ASP	-1	-0.852	-0.946	24.422	0.070	0.070	0.000	0.000	0.000	0.000
290	X	290	ARG	1	0.998	1.003	22.618	-0.123	-0.123	0.000	0.000	0.000	0.000
291	X	291	THR	0	-0.018	-0.034	21.279	0.005	0.005	0.000	0.000	0.000	0.000
292	X	292	LEU	0	-0.011	0.004	23.574	0.003	0.003	0.000	0.000	0.000	0.000
293	X	293	GLU	-1	-0.936	-0.987	27.252	0.090	0.090	0.000	0.000	0.000	0.000
294	X	294	ILE	0	-0.022	-0.016	21.568	0.000	0.000	0.000	0.000	0.000	0.000
295	X	295	LEU	0	0.056	0.040	24.556	-0.002	-0.002	0.000	0.000	0.000	0.000
296	X	296	VAL	0	0.015	0.025	27.003	-0.005	-0.005	0.000	0.000	0.000	0.000
297	X	297	ASN	0	0.019	0.010	27.238	-0.012	-0.012	0.000	0.000	0.000	0.000
298	X	298	GLU	-1	-1.015	-1.014	24.165	0.156	0.156	0.000	0.000	0.000	0.000
299	X	299	ALA	0	-0.030	-0.010	27.759	-0.001	-0.001	0.000	0.000	0.000	0.000
300	X	300	ILE	0	0.025	-0.005	31.230	-0.003	-0.003	0.000	0.000	0.000	0.000
301	X	301	ASN	0	-0.044	-0.030	29.819	-0.007	-0.007	0.000	0.000	0.000	0.000
302	X	302	ARG	1	0.905	0.948	28.557	-0.112	-0.112	0.000	0.000	0.000	0.000
303	X	303	LEU	0	0.068	0.047	32.555	-0.003	-0.003	0.000	0.000	0.000	0.000
304	X	304	LYS	1	0.899	0.950	34.179	-0.083	-0.083	0.000	0.000	0.000	0.000
305	X	305	ARG	1	0.901	0.971	28.268	-0.123	-0.123	0.000	0.000	0.000	0.000
306	X	306	GLU	-1	-0.894	-0.955	35.853	0.082	0.082	0.000	0.000	0.000	0.000
307	X	307	GLY	0	-0.024	-0.002	39.380	-0.004	-0.004	0.000	0.000	0.000	0.000
308	X	308	ARG	1	0.962	0.972	39.284	-0.063	-0.063	0.000	0.000	0.000	0.000
309	X	309	TYR	0	0.009	-0.004	38.317	-0.002	-0.002	0.000	0.000	0.000	0.000
310	X	310	GLU	-1	-0.879	-0.927	40.406	0.048	0.048	0.000	0.000	0.000	0.000
311	X	311	GLN	0	0.002	0.009	43.670	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	312	ILE	0	-0.021	-0.009	40.638	-0.001	-0.001	0.000	0.000	0.000	0.000
313	X	313	VAL	0	0.020	0.012	41.709	-0.002	-0.002	0.000	0.000	0.000	0.000
314	X	314	SER	0	-0.035	-0.034	43.381	-0.003	-0.003	0.000	0.000	0.000	0.000
315	X	315	SER	0	-0.104	-0.056	46.345	-0.002	-0.002	0.000	0.000	0.000	0.000
316	X	316	TYR	0	-0.006	0.008	42.649	0.000	0.000	0.000	0.000	0.000	0.000
317	X	317	GLU	-1	-0.962	-0.982	46.739	0.029	0.029	0.000	0.000	0.000	0.000
318	X	318	SER	0	0.001	-0.010	44.282	0.000	0.000	0.000	0.000	0.000	0.000
319	X	319	GLU	-1	-0.912	-0.960	39.588	0.051	0.051	0.000	0.000	0.000	0.000
320	X	320	GLU	-1	-0.977	-0.995	38.776	0.042	0.042	0.000	0.000	0.000	0.000
321	X	321	LYS	1	1.008	0.995	39.618	-0.031	-0.031	0.000	0.000	0.000	0.000
322	X	322	PHE	0	0.020	0.028	37.680	0.002	0.002	0.000	0.000	0.000	0.000
323	X	323	ARG	1	0.880	0.943	30.600	-0.074	-0.074	0.000	0.000	0.000	0.000
324	X	324	GLU	-1	-0.963	-0.986	35.961	0.041	0.041	0.000	0.000	0.000	0.000
325	X	325	GLU	-1	-0.890	-0.938	37.687	0.041	0.041	0.000	0.000	0.000	0.000
326	X	326	LEU	0	-0.139	-0.096	33.838	0.002	0.002	0.000	0.000	0.000	0.000
327	X	327	LYS	1	0.950	0.984	30.485	-0.061	-0.061	0.000	0.000	0.000	0.000
328	X	328	GLU	-1	-0.934	-0.955	33.493	0.044	0.044	0.000	0.000	0.000	0.000
329	X	329	ARG	1	0.998	1.005	35.272	-0.055	-0.055	0.000	0.000	0.000	0.000
330	X	330	ILE	0	-0.022	-0.019	29.807	0.002	0.002	0.000	0.000	0.000	0.000
331	X	331	LEU	0	-0.034	-0.011	30.291	0.002	0.002	0.000	0.000	0.000	0.000
332	X	332	ASP	-1	-0.843	-0.940	31.759	0.046	0.046	0.000	0.000	0.000	0.000
333	X	333	ASP	-1	-0.863	-0.924	32.536	0.059	0.059	0.000	0.000	0.000	0.000
334	X	334	ILE	0	-0.012	-0.012	27.161	0.001	0.001	0.000	0.000	0.000	0.000
335	X	335	LYS	1	0.912	0.978	29.576	-0.043	-0.043	0.000	0.000	0.000	0.000
336	X	336	ARG	1	0.856	0.930	31.220	-0.051	-0.051	0.000	0.000	0.000	0.000
337	X	337	ASP	-1	-0.874	-0.954	29.028	0.073	0.073	0.000	0.000	0.000	0.000
338	X	338	ARG	1	0.799	0.861	23.708	-0.068	-0.068	0.000	0.000	0.000	0.000
339	X	339	VAL	0	-0.042	-0.037	28.507	-0.003	-0.003	0.000	0.000	0.000	0.000
340	X	340	ILE	0	-0.070	-0.032	31.397	-0.003	-0.003	0.000	0.000	0.000	0.000
341	X	341	GLU	-1	-0.806	-0.898	25.170	0.081	0.081	0.000	0.000	0.000	0.000
342	X	342	VAL	0	-0.007	-0.002	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
343	X	343	LEU	0	-0.015	-0.002	28.377	-0.002	-0.002	0.000	0.000	0.000	0.000
344	X	344	ALA	0	0.001	-0.001	29.721	-0.003	-0.003	0.000	0.000	0.000	0.000
345	X	345	GLN	0	0.009	0.013	25.040	0.004	0.004	0.000	0.000	0.000	0.000
346	X	346	GLU	-1	-0.996	-0.988	28.652	0.027	0.027	0.000	0.000	0.000	0.000
347	X	347	LYS	1	0.914	0.959	30.602	-0.030	-0.030	0.000	0.000	0.000	0.000
348	X	348	GLY	0	-0.050	-0.025	30.675	-0.001	-0.001	0.000	0.000	0.000	0.000
349	X	349	ILE	0	-0.070	-0.027	31.757	0.001	0.001	0.000	0.000	0.000	0.000
350	X	350	SER	0	-0.005	-0.020	30.179	0.004	0.004	0.000	0.000	0.000	0.000
351	X	351	VAL	0	0.003	0.019	31.717	-0.003	-0.003	0.000	0.000	0.000	0.000
352	X	352	ASN	0	0.009	-0.011	32.005	0.004	0.004	0.000	0.000	0.000	0.000
353	X	353	ASP	-1	-0.915	-0.971	32.704	0.064	0.064	0.000	0.000	0.000	0.000
354	X	354	GLU	-1	-0.893	-0.948	34.096	0.044	0.044	0.000	0.000	0.000	0.000
355	X	355	GLU	-1	-0.943	-0.985	36.922	0.042	0.042	0.000	0.000	0.000	0.000
356	X	356	LEU	0	-0.056	-0.024	32.160	0.000	0.000	0.000	0.000	0.000	0.000
357	X	357	GLU	-1	-0.952	-0.988	36.275	0.056	0.056	0.000	0.000	0.000	0.000
358	X	358	LYS	1	0.907	0.955	38.965	-0.041	-0.041	0.000	0.000	0.000	0.000
359	X	359	GLU	-1	-0.854	-0.915	39.064	0.045	0.045	0.000	0.000	0.000	0.000
360	X	360	ALA	0	0.005	0.002	38.578	0.000	0.000	0.000	0.000	0.000	0.000
361	X	361	GLU	-1	-0.994	-1.010	40.474	0.042	0.042	0.000	0.000	0.000	0.000
362	X	362	GLU	-1	-0.883	-0.944	43.602	0.037	0.037	0.000	0.000	0.000	0.000
363	X	363	LEU	0	-0.020	-0.007	40.101	-0.001	-0.001	0.000	0.000	0.000	0.000
364	X	364	ALA	0	-0.047	-0.019	44.145	0.001	0.001	0.000	0.000	0.000	0.000
365	X	365	PRO	0	-0.003	0.012	45.729	0.000	0.000	0.000	0.000	0.000	0.000
366	X	366	PHE	0	0.030	0.008	46.236	0.000	0.000	0.000	0.000	0.000	0.000
367	X	367	TRP	0	-0.044	-0.022	39.065	0.000	0.000	0.000	0.000	0.000	0.000
368	X	368	GLY	0	0.003	0.025	45.974	0.000	0.000	0.000	0.000	0.000	0.000
369	X	369	ILE	0	-0.123	-0.063	43.043	0.000	0.000	0.000	0.000	0.000	0.000
370	X	370	SER	0	0.010	-0.003	47.106	-0.001	-0.001	0.000	0.000	0.000	0.000
371	X	371	PRO	0	0.115	0.032	45.704	0.002	0.002	0.000	0.000	0.000	0.000
372	X	372	ASP	-1	-0.893	-0.945	43.925	0.046	0.046	0.000	0.000	0.000	0.000
373	X	373	ARG	1	0.914	0.957	42.480	-0.051	-0.051	0.000	0.000	0.000	0.000
374	X	374	ALA	0	0.081	0.046	40.681	0.004	0.004	0.000	0.000	0.000	0.000
375	X	375	LYS	1	0.952	0.981	38.883	-0.043	-0.043	0.000	0.000	0.000	0.000
376	X	376	SER	0	-0.068	-0.040	37.890	0.003	0.003	0.000	0.000	0.000	0.000
377	X	377	LEU	0	-0.049	-0.024	36.008	0.004	0.004	0.000	0.000	0.000	0.000
378	X	378	VAL	0	0.011	0.010	34.132	0.006	0.006	0.000	0.000	0.000	0.000
379	X	379	LYS	1	0.967	0.985	32.948	-0.064	-0.064	0.000	0.000	0.000	0.000
380	X	380	ALA	0	-0.057	-0.018	31.966	0.005	0.005	0.000	0.000	0.000	0.000
381	X	381	ARG	1	0.847	0.919	31.143	-0.088	-0.088	0.000	0.000	0.000	0.000
382	X	382	GLN	0	0.000	-0.020	23.330	-0.005	-0.005	0.000	0.000	0.000	0.000
383	X	383	ASP	-1	-0.895	-0.936	27.209	0.116	0.116	0.000	0.000	0.000	0.000
384	X	384	LEU	0	0.114	0.045	29.411	-0.002	-0.002	0.000	0.000	0.000	0.000
385	X	385	ARG	1	0.900	0.961	26.878	-0.097	-0.097	0.000	0.000	0.000	0.000
386	X	386	GLU	-1	-0.893	-0.971	26.112	0.095	0.095	0.000	0.000	0.000	0.000
387	X	387	GLU	-1	-0.934	-0.950	29.451	0.080	0.080	0.000	0.000	0.000	0.000
388	X	388	LEU	0	-0.011	-0.002	31.806	-0.004	-0.004	0.000	0.000	0.000	0.000
389	X	389	ARG	1	0.880	0.950	28.544	-0.079	-0.079	0.000	0.000	0.000	0.000
390	X	390	TRP	0	0.026	0.017	28.169	-0.005	-0.005	0.000	0.000	0.000	0.000
391	X	391	ALA	0	0.014	0.025	31.464	-0.004	-0.004	0.000	0.000	0.000	0.000
392	X	392	ILE	0	0.011	0.002	34.965	-0.004	-0.004	0.000	0.000	0.000	0.000
393	X	393	LEU	0	0.019	-0.003	30.437	-0.003	-0.003	0.000	0.000	0.000	0.000
394	X	394	LYS	1	1.020	1.010	33.930	-0.064	-0.064	0.000	0.000	0.000	0.000
395	X	395	ARG	1	0.865	0.946	35.154	-0.047	-0.047	0.000	0.000	0.000	0.000
396	X	396	LYS	1	0.868	0.940	36.358	-0.046	-0.046	0.000	0.000	0.000	0.000
397	X	397	VAL	0	-0.013	0.000	33.215	-0.003	-0.003	0.000	0.000	0.000	0.000
398	X	398	LEU	0	0.015	0.005	36.649	-0.002	-0.002	0.000	0.000	0.000	0.000
399	X	399	ASP	-1	-0.810	-0.897	39.262	0.033	0.033	0.000	0.000	0.000	0.000
400	X	400	LEU	0	-0.058	-0.031	38.277	-0.002	-0.002	0.000	0.000	0.000	0.000
401	X	401	LEU	0	0.072	0.044	36.463	-0.002	-0.002	0.000	0.000	0.000	0.000
402	X	402	LEU	0	-0.021	-0.026	40.719	-0.002	-0.002	0.000	0.000	0.000	0.000
403	X	403	GLN	0	-0.122	-0.057	43.640	-0.001	-0.001	0.000	0.000	0.000	0.000
404	X	404	GLU	-1	-0.991	-1.004	40.823	0.023	0.023	0.000	0.000	0.000	0.000
405	X	405	VAL	0	-0.030	0.013	43.514	-0.001	-0.001	0.000	0.000	0.000	0.000
406	X	406	LYS	1	0.930	0.971	46.015	-0.017	-0.017	0.000	0.000	0.000	0.000
407	X	407	VAL	0	0.013	0.013	49.542	0.001	0.001	0.000	0.000	0.000	0.000
408	X	408	LYS	1	0.908	0.959	51.334	-0.020	-0.020	0.000	0.000	0.000	0.000
409	X	409	VAL	0	-0.023	-0.018	54.159	0.001	0.001	0.000	0.000	0.000	0.000
410	X	410	VAL	0	-0.019	-0.006	56.568	-0.001	-0.001	0.000	0.000	0.000	0.000
411	X	411	GLU	-1	-0.973	-0.994	59.251	0.016	0.016	0.000	0.000	0.000	0.000
412	X	412	PRO	0	0.005	0.002	62.238	0.000	0.000	0.000	0.000	0.000	0.000
413	X	413	LYS	1	0.979	1.000	62.959	-0.018	-0.018	0.000	0.000	0.000	0.000
414	X	414	GLY	0	0.000	0.005	63.931	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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