FMO DATABASE

FMODB ID: 6YQLZ

Calculation Name: 5GTM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GTM

Chain ID: A

ChEMBL ID:

UniProt ID: P20591

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	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	527
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9221149.831947
FMO2-HF: Nuclear repulsion	9008125.924135
FMO2-HF: Total energy	-213023.907812
FMO2-MP2: Total energy	-213649.24067

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:48:LYS)

Summations of interaction energy for fragment #1(A:48:LYS)

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.
-102.814	-99	4.079	-3.271	-4.622	-0.005

Interaction energy analysis for fragmet #1(A:48:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.984 / q_NPA : 0.974

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	50	ARG	1	0.971	0.978	3.672	21.450	23.315	-0.008	-0.863	-0.995	0.000
4	A	51	PRO	0	0.020	0.010	2.422	-0.219	0.767	0.516	-0.399	-1.103	0.000
5	A	52	CYS	0	-0.013	0.006	2.834	0.915	0.700	3.426	-1.745	-1.466	-0.004
6	A	53	ILE	0	0.063	0.039	5.231	2.403	2.461	-0.001	-0.007	-0.050	0.000
7	A	54	ASP	-1	-0.773	-0.852	7.650	-19.890	-19.890	0.000	0.000	0.000	0.000
8	A	55	LEU	0	-0.011	0.028	8.111	2.030	2.030	0.000	0.000	0.000	0.000
9	A	56	ILE	0	0.027	0.010	9.415	1.609	1.609	0.000	0.000	0.000	0.000
10	A	57	ASP	-1	-0.720	-0.851	11.883	-17.671	-17.671	0.000	0.000	0.000	0.000
11	A	58	SER	0	-0.062	-0.057	11.966	1.230	1.230	0.000	0.000	0.000	0.000
12	A	59	LEU	0	-0.042	-0.011	13.171	0.880	0.880	0.000	0.000	0.000	0.000
13	A	60	ARG	1	0.833	0.892	14.392	17.524	17.524	0.000	0.000	0.000	0.000
14	A	61	ALA	0	-0.006	-0.004	17.237	0.685	0.685	0.000	0.000	0.000	0.000
15	A	62	LEU	0	-0.072	-0.020	17.902	0.461	0.461	0.000	0.000	0.000	0.000
16	A	63	GLY	0	0.051	0.028	20.730	0.532	0.532	0.000	0.000	0.000	0.000
17	A	64	VAL	0	-0.012	-0.014	19.157	0.341	0.341	0.000	0.000	0.000	0.000
18	A	65	GLU	-1	-0.775	-0.862	18.947	-14.214	-14.214	0.000	0.000	0.000	0.000
19	A	66	GLN	0	0.006	0.013	21.665	0.318	0.318	0.000	0.000	0.000	0.000
20	A	67	ASP	-1	-0.812	-0.876	24.241	-10.064	-10.064	0.000	0.000	0.000	0.000
21	A	68	LEU	0	-0.028	-0.003	18.319	0.061	0.061	0.000	0.000	0.000	0.000
22	A	69	ALA	0	-0.058	-0.020	19.770	0.044	0.044	0.000	0.000	0.000	0.000
23	A	70	LEU	0	0.023	-0.001	15.194	-0.423	-0.423	0.000	0.000	0.000	0.000
24	A	71	PRO	0	-0.037	-0.010	11.888	0.239	0.239	0.000	0.000	0.000	0.000
25	A	72	ALA	0	0.009	0.012	14.302	0.077	0.077	0.000	0.000	0.000	0.000
26	A	73	ILE	0	0.027	0.021	13.332	-0.319	-0.319	0.000	0.000	0.000	0.000
27	A	74	ALA	0	0.022	0.015	17.097	0.543	0.543	0.000	0.000	0.000	0.000
28	A	75	VAL	0	0.002	-0.002	20.132	0.065	0.065	0.000	0.000	0.000	0.000
29	A	76	ILE	0	0.014	0.016	22.580	0.736	0.736	0.000	0.000	0.000	0.000
30	A	77	GLY	0	0.009	-0.003	25.933	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	78	ASP	-1	-0.768	-0.882	28.472	-9.442	-9.442	0.000	0.000	0.000	0.000
32	A	79	GLN	0	0.029	0.014	31.667	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	80	SER	0	-0.024	-0.021	34.809	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	81	SER	0	0.000	-0.005	29.404	-0.086	-0.086	0.000	0.000	0.000	0.000
35	A	82	GLY	0	-0.034	-0.016	30.160	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	83	LYS	1	0.816	0.893	25.072	11.617	11.617	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.029	-0.011	25.976	-0.330	-0.330	0.000	0.000	0.000	0.000
38	A	85	SER	0	0.028	-0.008	26.585	-0.316	-0.316	0.000	0.000	0.000	0.000
39	A	86	VAL	0	-0.006	-0.008	21.843	-0.232	-0.232	0.000	0.000	0.000	0.000
40	A	87	LEU	0	-0.001	0.002	21.093	-0.620	-0.620	0.000	0.000	0.000	0.000
41	A	88	GLU	-1	-0.816	-0.883	22.709	-10.867	-10.867	0.000	0.000	0.000	0.000
42	A	89	ALA	0	-0.047	-0.020	23.458	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	90	LEU	0	-0.043	-0.021	17.148	-0.464	-0.464	0.000	0.000	0.000	0.000
44	A	91	SER	0	-0.043	-0.043	18.804	-0.507	-0.507	0.000	0.000	0.000	0.000
45	A	92	GLY	0	0.013	0.012	20.917	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	93	VAL	0	-0.035	-0.011	23.522	0.512	0.512	0.000	0.000	0.000	0.000
47	A	104	ARG	1	0.982	0.995	29.768	9.784	9.784	0.000	0.000	0.000	0.000
48	A	105	CYS	0	-0.051	-0.018	29.846	0.062	0.062	0.000	0.000	0.000	0.000
49	A	106	PRO	0	0.016	0.009	24.680	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	107	LEU	0	0.012	0.017	24.185	0.051	0.051	0.000	0.000	0.000	0.000
51	A	108	VAL	0	-0.013	-0.013	17.967	-0.529	-0.529	0.000	0.000	0.000	0.000
52	A	109	LEU	0	0.036	0.019	19.038	0.182	0.182	0.000	0.000	0.000	0.000
53	A	110	LYS	1	0.820	0.902	11.790	17.302	17.302	0.000	0.000	0.000	0.000
54	A	111	LEU	0	-0.002	0.007	14.815	0.669	0.669	0.000	0.000	0.000	0.000
55	A	112	LYS	1	0.839	0.895	9.817	20.678	20.678	0.000	0.000	0.000	0.000
56	A	113	LYS	1	0.858	0.935	12.303	21.203	21.203	0.000	0.000	0.000	0.000
57	A	114	LEU	0	-0.061	-0.028	13.528	-0.451	-0.451	0.000	0.000	0.000	0.000
58	A	115	VAL	0	-0.034	-0.019	12.260	0.323	0.323	0.000	0.000	0.000	0.000
59	A	116	ASN	0	-0.002	-0.023	15.446	0.748	0.748	0.000	0.000	0.000	0.000
60	A	117	GLU	-1	-0.805	-0.868	17.728	-13.027	-13.027	0.000	0.000	0.000	0.000
61	A	118	ASP	-1	-0.847	-0.886	19.262	-11.808	-11.808	0.000	0.000	0.000	0.000
62	A	119	LYS	1	0.882	0.905	20.771	11.819	11.819	0.000	0.000	0.000	0.000
63	A	120	TRP	0	0.063	0.055	22.263	0.027	0.027	0.000	0.000	0.000	0.000
64	A	121	ARG	1	0.813	0.856	16.618	13.448	13.448	0.000	0.000	0.000	0.000
65	A	122	GLY	0	0.058	0.039	20.854	-0.420	-0.420	0.000	0.000	0.000	0.000
66	A	123	LYS	1	0.850	0.934	18.445	13.563	13.563	0.000	0.000	0.000	0.000
67	A	124	VAL	0	-0.008	-0.010	22.666	-0.401	-0.401	0.000	0.000	0.000	0.000
68	A	125	SER	0	0.049	0.031	22.361	0.237	0.237	0.000	0.000	0.000	0.000
69	A	126	TYR	0	0.009	-0.009	25.173	-0.257	-0.257	0.000	0.000	0.000	0.000
70	A	127	GLN	0	-0.045	-0.033	27.685	0.403	0.403	0.000	0.000	0.000	0.000
71	A	128	ASP	-1	-0.931	-0.959	26.653	-9.622	-9.622	0.000	0.000	0.000	0.000
72	A	129	TYR	0	-0.045	-0.012	27.927	0.078	0.078	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.942	-0.983	23.414	-11.424	-11.424	0.000	0.000	0.000	0.000
74	A	131	ILE	0	-0.055	-0.014	26.694	0.365	0.365	0.000	0.000	0.000	0.000
75	A	132	GLU	-1	-0.915	-0.970	22.908	-11.702	-11.702	0.000	0.000	0.000	0.000
76	A	133	ILE	0	-0.071	-0.019	25.730	0.369	0.369	0.000	0.000	0.000	0.000
77	A	134	SER	0	-0.046	-0.035	25.671	-0.348	-0.348	0.000	0.000	0.000	0.000
78	A	135	ASP	-1	-0.805	-0.897	26.626	-9.900	-9.900	0.000	0.000	0.000	0.000
79	A	136	ALA	0	0.008	-0.010	25.433	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	137	SER	0	-0.043	-0.027	27.385	0.099	0.099	0.000	0.000	0.000	0.000
81	A	138	GLU	-1	-0.834	-0.912	30.932	-8.401	-8.401	0.000	0.000	0.000	0.000
82	A	139	VAL	0	-0.015	-0.008	26.040	0.096	0.096	0.000	0.000	0.000	0.000
83	A	140	GLU	-1	-0.877	-0.940	29.203	-8.730	-8.730	0.000	0.000	0.000	0.000
84	A	141	LYS	1	0.919	0.953	31.658	8.382	8.382	0.000	0.000	0.000	0.000
85	A	142	GLU	-1	-0.781	-0.870	29.788	-8.667	-8.667	0.000	0.000	0.000	0.000
86	A	143	ILE	0	0.023	0.020	26.916	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	144	ASN	0	-0.079	-0.048	30.279	0.000	0.000	0.000	0.000	0.000	0.000
88	A	145	LYS	1	0.786	0.873	33.801	8.679	8.679	0.000	0.000	0.000	0.000
89	A	146	ALA	0	0.025	0.014	29.976	0.141	0.141	0.000	0.000	0.000	0.000
90	A	147	GLN	0	-0.050	-0.039	31.037	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	148	ASN	0	-0.080	-0.045	33.077	0.263	0.263	0.000	0.000	0.000	0.000
92	A	149	ALA	0	-0.054	0.000	33.943	0.247	0.247	0.000	0.000	0.000	0.000
93	A	159	HIS	0	0.027	-0.016	28.612	0.237	0.237	0.000	0.000	0.000	0.000
94	A	160	GLU	-1	-0.873	-0.915	28.458	-9.606	-9.606	0.000	0.000	0.000	0.000
95	A	161	LEU	0	-0.023	-0.013	21.821	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	162	ILE	0	0.011	0.019	25.441	0.263	0.263	0.000	0.000	0.000	0.000
97	A	163	THR	0	-0.098	-0.051	20.144	-0.675	-0.675	0.000	0.000	0.000	0.000
98	A	164	LEU	0	0.049	0.019	20.804	0.523	0.523	0.000	0.000	0.000	0.000
99	A	165	GLU	-1	-0.897	-0.926	15.647	-15.846	-15.846	0.000	0.000	0.000	0.000
100	A	166	ILE	0	0.032	0.014	18.098	0.654	0.654	0.000	0.000	0.000	0.000
101	A	167	SER	0	-0.046	-0.040	16.500	-1.032	-1.032	0.000	0.000	0.000	0.000
102	A	168	SER	0	0.031	-0.004	17.898	0.540	0.540	0.000	0.000	0.000	0.000
103	A	169	ARG	1	0.873	0.923	17.279	12.783	12.783	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.874	-0.901	16.742	-15.358	-15.358	0.000	0.000	0.000	0.000
105	A	171	VAL	0	0.009	0.016	15.898	-0.903	-0.903	0.000	0.000	0.000	0.000
106	A	172	PRO	0	-0.015	-0.002	12.568	-0.956	-0.956	0.000	0.000	0.000	0.000
107	A	173	ASP	-1	-0.844	-0.940	8.858	-23.372	-23.372	0.000	0.000	0.000	0.000
108	A	174	LEU	0	-0.042	-0.027	9.568	-2.580	-2.580	0.000	0.000	0.000	0.000
109	A	175	THR	0	-0.042	-0.045	12.023	1.064	1.064	0.000	0.000	0.000	0.000
110	A	176	LEU	0	-0.030	-0.007	14.205	-0.586	-0.586	0.000	0.000	0.000	0.000
111	A	177	ILE	0	-0.009	-0.002	17.345	0.421	0.421	0.000	0.000	0.000	0.000
112	A	178	ASP	-1	-0.812	-0.890	20.414	-11.999	-11.999	0.000	0.000	0.000	0.000
113	A	179	LEU	0	0.004	0.000	23.698	0.327	0.327	0.000	0.000	0.000	0.000
114	A	180	PRO	0	-0.012	-0.009	26.707	0.057	0.057	0.000	0.000	0.000	0.000
115	A	181	GLY	0	-0.003	0.005	30.461	-0.124	-0.124	0.000	0.000	0.000	0.000
116	A	182	ILE	0	0.024	0.005	30.446	0.290	0.290	0.000	0.000	0.000	0.000
117	A	183	THR	0	-0.055	-0.017	33.762	0.199	0.199	0.000	0.000	0.000	0.000
118	A	194	ILE	0	0.031	0.000	39.293	0.003	0.003	0.000	0.000	0.000	0.000
119	A	195	GLY	0	0.080	0.036	37.943	-0.177	-0.177	0.000	0.000	0.000	0.000
120	A	196	TYR	0	0.048	0.018	36.924	-0.262	-0.262	0.000	0.000	0.000	0.000
121	A	197	LYS	1	0.949	0.981	36.064	7.550	7.550	0.000	0.000	0.000	0.000
122	A	198	ILE	0	0.025	0.031	32.591	-0.221	-0.221	0.000	0.000	0.000	0.000
123	A	199	LYS	1	0.858	0.898	32.035	8.954	8.954	0.000	0.000	0.000	0.000
124	A	200	THR	0	-0.049	-0.032	31.770	-0.256	-0.256	0.000	0.000	0.000	0.000
125	A	201	LEU	0	-0.042	-0.023	28.273	-0.228	-0.228	0.000	0.000	0.000	0.000
126	A	202	ILE	0	0.055	0.024	27.225	-0.388	-0.388	0.000	0.000	0.000	0.000
127	A	203	LYS	1	0.884	0.930	26.815	9.381	9.381	0.000	0.000	0.000	0.000
128	A	204	LYS	1	0.838	0.919	27.302	9.508	9.508	0.000	0.000	0.000	0.000
129	A	205	TYR	0	-0.025	-0.023	21.217	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	206	ILE	0	0.050	0.019	22.922	-0.541	-0.541	0.000	0.000	0.000	0.000
131	A	207	GLN	0	-0.002	-0.019	23.377	-0.120	-0.120	0.000	0.000	0.000	0.000
132	A	208	ARG	1	0.844	0.939	21.118	12.856	12.856	0.000	0.000	0.000	0.000
133	A	209	GLN	0	0.050	0.011	19.972	-0.357	-0.357	0.000	0.000	0.000	0.000
134	A	210	GLU	-1	-0.790	-0.913	15.790	-17.866	-17.866	0.000	0.000	0.000	0.000
135	A	211	THR	0	-0.070	-0.039	16.236	-1.174	-1.174	0.000	0.000	0.000	0.000
136	A	212	ILE	0	-0.017	-0.004	13.478	0.144	0.144	0.000	0.000	0.000	0.000
137	A	213	SER	0	-0.031	-0.014	17.709	0.491	0.491	0.000	0.000	0.000	0.000
138	A	214	LEU	0	0.026	0.002	17.964	-0.460	-0.460	0.000	0.000	0.000	0.000
139	A	215	VAL	0	0.027	0.017	20.920	0.574	0.574	0.000	0.000	0.000	0.000
140	A	216	VAL	0	-0.019	-0.001	23.284	-0.178	-0.178	0.000	0.000	0.000	0.000
141	A	217	VAL	0	-0.001	-0.016	25.731	0.502	0.502	0.000	0.000	0.000	0.000
142	A	218	PRO	0	-0.021	-0.002	28.618	-0.272	-0.272	0.000	0.000	0.000	0.000
143	A	219	SER	0	0.002	-0.030	29.476	0.221	0.221	0.000	0.000	0.000	0.000
144	A	220	ASN	0	0.014	0.015	30.929	-0.166	-0.166	0.000	0.000	0.000	0.000
145	A	221	VAL	0	-0.032	0.004	33.952	0.292	0.292	0.000	0.000	0.000	0.000
146	A	222	ASP	-1	-0.821	-0.899	33.347	-9.482	-9.482	0.000	0.000	0.000	0.000
147	A	223	ILE	0	0.083	0.030	28.651	0.093	0.093	0.000	0.000	0.000	0.000
148	A	224	ALA	0	-0.001	0.009	31.782	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	225	THR	0	-0.089	-0.054	34.029	0.275	0.275	0.000	0.000	0.000	0.000
150	A	226	THR	0	-0.061	-0.017	31.221	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	227	GLU	-1	-0.737	-0.872	32.486	-9.266	-9.266	0.000	0.000	0.000	0.000
152	A	228	ALA	0	-0.033	-0.026	28.110	-0.195	-0.195	0.000	0.000	0.000	0.000
153	A	229	LEU	0	0.007	0.010	26.223	-0.433	-0.433	0.000	0.000	0.000	0.000
154	A	230	SER	0	0.061	0.041	28.741	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	231	MET	0	-0.080	-0.035	29.278	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	232	ALA	0	-0.015	0.002	24.837	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	233	GLN	0	0.009	-0.003	26.507	0.058	0.058	0.000	0.000	0.000	0.000
158	A	234	GLU	-1	-0.856	-0.917	28.505	-9.580	-9.580	0.000	0.000	0.000	0.000
159	A	235	VAL	0	-0.086	-0.033	25.115	0.126	0.126	0.000	0.000	0.000	0.000
160	A	236	ASP	-1	-0.796	-0.876	21.871	-15.151	-15.151	0.000	0.000	0.000	0.000
161	A	237	PRO	0	0.030	0.024	24.727	-0.150	-0.150	0.000	0.000	0.000	0.000
162	A	238	GLU	-1	-0.921	-0.954	23.549	-11.783	-11.783	0.000	0.000	0.000	0.000
163	A	239	GLY	0	0.031	0.012	22.600	-0.386	-0.386	0.000	0.000	0.000	0.000
164	A	240	ASP	-1	-0.850	-0.923	18.776	-16.460	-16.460	0.000	0.000	0.000	0.000
165	A	241	ARG	1	0.707	0.843	17.291	12.971	12.971	0.000	0.000	0.000	0.000
166	A	242	THR	0	-0.001	-0.019	18.630	-0.090	-0.090	0.000	0.000	0.000	0.000
167	A	243	ILE	0	-0.003	0.007	15.092	-0.546	-0.546	0.000	0.000	0.000	0.000
168	A	244	GLY	0	0.016	0.016	19.716	0.563	0.563	0.000	0.000	0.000	0.000
169	A	245	ILE	0	-0.050	-0.030	19.208	-0.395	-0.395	0.000	0.000	0.000	0.000
170	A	246	LEU	0	0.045	0.025	23.204	0.589	0.589	0.000	0.000	0.000	0.000
171	A	247	THR	0	0.004	-0.020	25.926	-0.123	-0.123	0.000	0.000	0.000	0.000
172	A	248	LYS	1	0.876	0.943	28.026	9.992	9.992	0.000	0.000	0.000	0.000
173	A	249	PRO	0	0.085	0.042	28.621	0.304	0.304	0.000	0.000	0.000	0.000
174	A	250	ASP	-1	-0.864	-0.922	31.491	-9.457	-9.457	0.000	0.000	0.000	0.000
175	A	251	LEU	0	-0.064	-0.033	34.717	0.266	0.266	0.000	0.000	0.000	0.000
176	A	252	VAL	0	-0.008	0.003	32.998	0.088	0.088	0.000	0.000	0.000	0.000
177	A	253	ASP	-1	-0.911	-0.939	36.207	-7.762	-7.762	0.000	0.000	0.000	0.000
178	A	254	LYS	1	0.920	0.958	39.136	7.716	7.716	0.000	0.000	0.000	0.000
179	A	255	GLY	0	-0.017	-0.009	39.588	0.236	0.236	0.000	0.000	0.000	0.000
180	A	256	THR	0	-0.060	-0.034	37.630	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	257	GLU	-1	-0.787	-0.908	33.973	-8.733	-8.733	0.000	0.000	0.000	0.000
182	A	258	ASP	-1	-0.842	-0.918	32.702	-9.191	-9.191	0.000	0.000	0.000	0.000
183	A	259	LYS	1	0.906	0.940	32.248	8.530	8.530	0.000	0.000	0.000	0.000
184	A	260	VAL	0	-0.026	-0.003	29.336	-0.341	-0.341	0.000	0.000	0.000	0.000
185	A	261	VAL	0	-0.003	-0.007	28.330	-0.515	-0.515	0.000	0.000	0.000	0.000
186	A	262	ASP	-1	-0.855	-0.939	27.443	-10.763	-10.763	0.000	0.000	0.000	0.000
187	A	263	VAL	0	-0.083	-0.035	26.539	-0.344	-0.344	0.000	0.000	0.000	0.000
188	A	264	VAL	0	-0.015	-0.007	22.794	-0.546	-0.546	0.000	0.000	0.000	0.000
189	A	265	ARG	1	0.729	0.831	22.850	10.927	10.927	0.000	0.000	0.000	0.000
190	A	266	ASN	0	-0.046	-0.028	21.998	-0.254	-0.254	0.000	0.000	0.000	0.000
191	A	267	LEU	0	-0.007	0.004	24.288	0.007	0.007	0.000	0.000	0.000	0.000
192	A	268	VAL	0	-0.011	0.000	27.646	0.258	0.258	0.000	0.000	0.000	0.000
193	A	269	PHE	0	0.007	-0.004	25.983	0.270	0.270	0.000	0.000	0.000	0.000
194	A	270	HIS	0	0.028	0.031	20.421	-0.449	-0.449	0.000	0.000	0.000	0.000
195	A	271	LEU	0	0.012	0.030	20.705	0.053	0.053	0.000	0.000	0.000	0.000
196	A	272	LYS	1	0.802	0.888	17.431	14.239	14.239	0.000	0.000	0.000	0.000
197	A	273	LYS	1	0.859	0.945	13.243	19.915	19.915	0.000	0.000	0.000	0.000
198	A	274	GLY	0	0.007	0.014	16.664	-0.597	-0.597	0.000	0.000	0.000	0.000
199	A	275	TYR	0	-0.029	-0.038	19.298	0.234	0.234	0.000	0.000	0.000	0.000
200	A	276	MET	0	-0.056	-0.002	16.936	-0.709	-0.709	0.000	0.000	0.000	0.000
201	A	277	ILE	0	-0.026	0.003	21.086	0.611	0.611	0.000	0.000	0.000	0.000
202	A	278	VAL	0	0.005	-0.002	21.737	-0.316	-0.316	0.000	0.000	0.000	0.000
203	A	279	LYS	1	0.805	0.882	24.688	10.446	10.446	0.000	0.000	0.000	0.000
204	A	280	CYS	0	-0.017	0.001	25.312	0.056	0.056	0.000	0.000	0.000	0.000
205	A	281	ARG	1	0.816	0.909	28.097	10.382	10.382	0.000	0.000	0.000	0.000
206	A	282	GLY	0	0.032	0.010	31.408	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	283	GLN	0	0.016	-0.005	34.661	-0.145	-0.145	0.000	0.000	0.000	0.000
208	A	284	GLN	0	0.001	-0.010	38.026	0.019	0.019	0.000	0.000	0.000	0.000
209	A	285	GLU	-1	-0.847	-0.913	34.153	-8.828	-8.828	0.000	0.000	0.000	0.000
210	A	286	ILE	0	-0.053	-0.027	32.853	-0.108	-0.108	0.000	0.000	0.000	0.000
211	A	287	GLN	0	-0.100	-0.051	36.087	0.114	0.114	0.000	0.000	0.000	0.000
212	A	288	ASP	-1	-0.842	-0.907	38.874	-7.534	-7.534	0.000	0.000	0.000	0.000
213	A	289	GLN	0	-0.049	-0.020	31.756	-0.083	-0.083	0.000	0.000	0.000	0.000
214	A	290	LEU	0	0.047	0.039	34.874	-0.121	-0.121	0.000	0.000	0.000	0.000
215	A	291	SER	0	0.035	0.011	30.841	-0.335	-0.335	0.000	0.000	0.000	0.000
216	A	292	LEU	0	0.033	0.004	26.525	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	293	SER	0	0.000	-0.007	26.228	-0.345	-0.345	0.000	0.000	0.000	0.000
218	A	294	GLU	-1	-0.825	-0.908	27.284	-10.244	-10.244	0.000	0.000	0.000	0.000
219	A	295	ALA	0	0.009	0.006	28.327	0.080	0.080	0.000	0.000	0.000	0.000
220	A	296	LEU	0	0.020	0.018	21.949	-0.125	-0.125	0.000	0.000	0.000	0.000
221	A	297	GLN	0	0.003	0.000	25.718	-0.585	-0.585	0.000	0.000	0.000	0.000
222	A	298	ARG	1	0.884	0.929	28.128	9.339	9.339	0.000	0.000	0.000	0.000
223	A	299	GLU	-1	-0.723	-0.862	23.387	-13.169	-13.169	0.000	0.000	0.000	0.000
224	A	300	LYS	1	0.901	0.952	24.069	12.777	12.777	0.000	0.000	0.000	0.000
225	A	301	ILE	0	0.000	0.008	26.726	0.147	0.147	0.000	0.000	0.000	0.000
226	A	302	PHE	0	-0.008	0.010	29.351	0.378	0.378	0.000	0.000	0.000	0.000
227	A	303	PHE	0	-0.009	-0.031	25.432	0.164	0.164	0.000	0.000	0.000	0.000
228	A	304	GLU	-1	-0.846	-0.903	27.459	-11.598	-11.598	0.000	0.000	0.000	0.000
229	A	305	ASN	0	-0.093	-0.054	29.656	0.381	0.381	0.000	0.000	0.000	0.000
230	A	306	HIS	0	0.024	0.022	31.221	0.217	0.217	0.000	0.000	0.000	0.000
231	A	307	PRO	0	-0.026	-0.017	31.923	-0.267	-0.267	0.000	0.000	0.000	0.000
232	A	308	TYR	0	-0.024	-0.012	32.208	0.033	0.033	0.000	0.000	0.000	0.000
233	A	309	PHE	0	-0.035	-0.037	28.098	-0.317	-0.317	0.000	0.000	0.000	0.000
234	A	310	ARG	1	0.811	0.888	27.003	11.016	11.016	0.000	0.000	0.000	0.000
235	A	311	ASP	-1	-0.815	-0.897	26.320	-11.316	-11.316	0.000	0.000	0.000	0.000
236	A	312	LEU	0	-0.013	-0.014	24.003	-0.527	-0.527	0.000	0.000	0.000	0.000
237	A	313	LEU	0	-0.036	-0.010	22.359	-0.775	-0.775	0.000	0.000	0.000	0.000
238	A	314	GLU	-1	-0.845	-0.903	21.528	-12.687	-12.687	0.000	0.000	0.000	0.000
239	A	315	GLU	-1	-0.833	-0.886	20.579	-13.940	-13.940	0.000	0.000	0.000	0.000
240	A	316	GLY	0	-0.015	0.002	17.544	-0.875	-0.875	0.000	0.000	0.000	0.000
241	A	317	LYS	1	0.839	0.894	17.501	14.158	14.158	0.000	0.000	0.000	0.000
242	A	318	ALA	0	0.031	0.018	20.004	0.430	0.430	0.000	0.000	0.000	0.000
243	A	319	THR	0	-0.053	-0.024	20.584	-0.581	-0.581	0.000	0.000	0.000	0.000
244	A	320	VAL	0	0.001	-0.027	19.614	-0.786	-0.786	0.000	0.000	0.000	0.000
245	A	321	PRO	0	0.008	-0.005	17.119	-0.789	-0.789	0.000	0.000	0.000	0.000
246	A	322	CYS	0	0.046	0.038	15.345	-1.359	-1.359	0.000	0.000	0.000	0.000
247	A	323	LEU	0	-0.012	-0.001	14.828	-1.251	-1.251	0.000	0.000	0.000	0.000
248	A	324	ALA	0	0.008	-0.006	14.646	-0.977	-0.977	0.000	0.000	0.000	0.000
249	A	325	GLU	-1	-0.924	-0.955	10.911	-24.912	-24.912	0.000	0.000	0.000	0.000
250	A	326	LYS	1	0.829	0.910	9.939	18.110	18.110	0.000	0.000	0.000	0.000
251	A	327	LEU	0	0.015	-0.003	10.843	-1.773	-1.773	0.000	0.000	0.000	0.000
252	A	328	THR	0	-0.053	-0.029	8.058	-1.773	-1.773	0.000	0.000	0.000	0.000
253	A	329	SER	0	0.017	0.007	6.186	-5.064	-5.064	0.000	0.000	0.000	0.000
254	A	330	GLU	-1	-0.854	-0.917	7.189	-27.329	-27.329	0.000	0.000	0.000	0.000
255	A	331	LEU	0	0.012	0.014	9.507	-0.451	-0.451	0.000	0.000	0.000	0.000
256	A	332	ILE	0	-0.003	-0.006	3.184	-1.976	-1.118	0.147	-0.209	-0.796	-0.001
257	A	333	THR	0	-0.037	-0.029	5.948	-2.648	-2.648	0.000	0.000	0.000	0.000
258	A	334	HIS	0	-0.035	-0.029	6.692	1.121	1.121	0.000	0.000	0.000	0.000
259	A	335	ILE	0	-0.009	0.006	7.280	1.971	1.971	0.000	0.000	0.000	0.000
260	A	336	CYS	0	-0.077	-0.050	4.836	-0.504	-0.327	0.000	-0.039	-0.138	0.000
261	A	337	LYS	1	0.937	0.968	7.592	28.845	28.845	0.000	0.000	0.000	0.000
262	A	338	SER	0	0.002	0.003	10.901	2.314	2.314	0.000	0.000	0.000	0.000
263	A	339	LEU	0	-0.030	-0.007	7.433	1.576	1.576	0.000	0.000	0.000	0.000
264	A	340	PRO	0	0.033	0.023	11.843	1.412	1.412	0.000	0.000	0.000	0.000
265	A	341	LEU	0	0.029	0.006	14.650	1.369	1.369	0.000	0.000	0.000	0.000
266	A	342	LEU	0	0.007	0.012	13.461	1.052	1.052	0.000	0.000	0.000	0.000
267	A	343	GLU	-1	-0.863	-0.930	14.987	-16.163	-16.163	0.000	0.000	0.000	0.000
268	A	344	ASN	0	-0.034	-0.015	16.836	0.801	0.801	0.000	0.000	0.000	0.000
269	A	345	GLN	0	0.015	0.008	19.131	1.232	1.232	0.000	0.000	0.000	0.000
270	A	346	ILE	0	0.008	0.012	16.625	0.730	0.730	0.000	0.000	0.000	0.000
271	A	347	LYS	1	0.789	0.887	18.202	15.283	15.283	0.000	0.000	0.000	0.000
272	A	348	GLU	-1	-0.794	-0.891	23.160	-10.748	-10.748	0.000	0.000	0.000	0.000
273	A	349	THR	0	-0.035	-0.024	23.473	0.515	0.515	0.000	0.000	0.000	0.000
274	A	350	HIS	0	0.004	0.003	24.396	0.053	0.053	0.000	0.000	0.000	0.000
275	A	351	GLN	0	-0.057	-0.025	26.245	0.110	0.110	0.000	0.000	0.000	0.000
276	A	352	ARG	1	0.892	0.954	28.654	10.457	10.457	0.000	0.000	0.000	0.000
277	A	353	ILE	0	0.000	0.000	28.318	0.352	0.352	0.000	0.000	0.000	0.000
278	A	354	THR	0	-0.067	-0.049	30.019	0.247	0.247	0.000	0.000	0.000	0.000
279	A	355	GLU	-1	-0.836	-0.919	32.345	-8.899	-8.899	0.000	0.000	0.000	0.000
280	A	356	GLU	-1	-0.856	-0.923	34.089	-7.876	-7.876	0.000	0.000	0.000	0.000
281	A	357	LEU	0	-0.033	-0.014	33.355	0.227	0.227	0.000	0.000	0.000	0.000
282	A	358	GLN	0	-0.024	-0.023	35.353	0.335	0.335	0.000	0.000	0.000	0.000
283	A	359	LYS	1	0.790	0.892	37.875	8.089	8.089	0.000	0.000	0.000	0.000
284	A	360	TYR	0	-0.004	0.001	38.330	0.221	0.221	0.000	0.000	0.000	0.000
285	A	361	GLY	0	0.003	0.019	41.641	0.101	0.101	0.000	0.000	0.000	0.000
286	A	362	VAL	0	-0.021	-0.019	39.547	-0.197	-0.197	0.000	0.000	0.000	0.000
287	A	363	ASP	-1	-0.811	-0.892	37.976	-7.538	-7.538	0.000	0.000	0.000	0.000
288	A	364	ILE	0	-0.005	0.007	41.142	0.087	0.087	0.000	0.000	0.000	0.000
289	A	365	PRO	0	-0.007	0.008	42.439	-0.075	-0.075	0.000	0.000	0.000	0.000
290	A	366	GLU	-1	-0.886	-0.940	39.357	-6.993	-6.993	0.000	0.000	0.000	0.000
291	A	367	ASP	-1	-0.788	-0.883	43.359	-5.960	-5.960	0.000	0.000	0.000	0.000
292	A	368	GLU	-1	-0.863	-0.925	45.794	-5.500	-5.500	0.000	0.000	0.000	0.000
293	A	369	ASN	0	-0.022	-0.021	48.974	0.189	0.189	0.000	0.000	0.000	0.000
294	A	370	GLU	-1	-0.874	-0.947	42.760	-6.702	-6.702	0.000	0.000	0.000	0.000
295	A	371	LYS	1	0.789	0.882	46.345	6.222	6.222	0.000	0.000	0.000	0.000
296	A	372	MET	0	-0.010	0.009	49.021	0.085	0.085	0.000	0.000	0.000	0.000
297	A	373	PHE	0	-0.019	-0.017	47.841	0.077	0.077	0.000	0.000	0.000	0.000
298	A	374	PHE	0	0.021	0.014	44.973	0.046	0.046	0.000	0.000	0.000	0.000
299	A	375	LEU	0	-0.022	-0.015	49.116	0.024	0.024	0.000	0.000	0.000	0.000
300	A	376	SER	0	0.012	0.003	52.538	0.096	0.096	0.000	0.000	0.000	0.000
301	A	377	ASP	-1	-0.879	-0.930	50.069	-5.790	-5.790	0.000	0.000	0.000	0.000
302	A	378	LYS	1	0.827	0.913	49.338	5.953	5.953	0.000	0.000	0.000	0.000
303	A	379	ILE	0	-0.037	-0.012	52.740	0.060	0.060	0.000	0.000	0.000	0.000
304	A	380	ASN	0	-0.035	-0.030	53.976	0.169	0.169	0.000	0.000	0.000	0.000
305	A	381	ALA	0	-0.018	0.004	53.057	0.050	0.050	0.000	0.000	0.000	0.000
306	A	382	PHE	0	0.047	0.019	55.210	0.083	0.083	0.000	0.000	0.000	0.000
307	A	383	ASN	0	0.017	-0.013	58.081	0.109	0.109	0.000	0.000	0.000	0.000
308	A	384	GLN	0	-0.012	0.020	57.010	0.157	0.157	0.000	0.000	0.000	0.000
309	A	385	ASP	-1	-0.844	-0.910	57.222	-5.318	-5.318	0.000	0.000	0.000	0.000
310	A	386	ILE	0	-0.047	-0.028	60.268	0.094	0.094	0.000	0.000	0.000	0.000
311	A	387	THR	0	0.028	-0.007	62.759	0.118	0.118	0.000	0.000	0.000	0.000
312	A	388	ALA	0	0.013	0.011	61.765	0.069	0.069	0.000	0.000	0.000	0.000
313	A	389	LEU	0	-0.044	-0.024	63.858	0.074	0.074	0.000	0.000	0.000	0.000
314	A	390	MET	0	-0.108	-0.029	66.188	0.062	0.062	0.000	0.000	0.000	0.000
315	A	391	GLN	0	-0.084	-0.044	66.038	0.138	0.138	0.000	0.000	0.000	0.000
316	A	392	GLY	0	-0.036	-0.004	67.986	0.038	0.038	0.000	0.000	0.000	0.000
317	A	393	GLU	-1	-0.923	-0.958	63.664	-4.805	-4.805	0.000	0.000	0.000	0.000
318	A	394	GLU	-1	-0.795	-0.895	61.792	-4.825	-4.825	0.000	0.000	0.000	0.000
319	A	395	THR	0	-0.011	-0.003	56.853	0.059	0.059	0.000	0.000	0.000	0.000
320	A	396	VAL	0	-0.032	-0.024	60.292	0.019	0.019	0.000	0.000	0.000	0.000
321	A	397	GLY	0	0.050	0.029	60.549	-0.071	-0.071	0.000	0.000	0.000	0.000
322	A	398	GLU	-1	-0.983	-1.006	59.706	-5.201	-5.201	0.000	0.000	0.000	0.000
323	A	399	GLU	-1	-0.949	-0.959	63.312	-4.581	-4.581	0.000	0.000	0.000	0.000
324	A	400	ASP	-1	-0.968	-0.965	63.464	-4.830	-4.830	0.000	0.000	0.000	0.000
325	A	401	ILE	0	-0.051	-0.045	66.451	0.037	0.037	0.000	0.000	0.000	0.000
326	A	402	ARG	1	0.829	0.908	63.200	4.854	4.854	0.000	0.000	0.000	0.000
327	A	403	LEU	0	0.014	0.008	67.840	0.083	0.083	0.000	0.000	0.000	0.000
328	A	404	PHE	0	0.076	0.032	69.725	0.082	0.082	0.000	0.000	0.000	0.000
329	A	405	THR	0	-0.034	-0.033	71.283	0.086	0.086	0.000	0.000	0.000	0.000
330	A	406	ARG	1	0.906	0.945	68.284	4.556	4.556	0.000	0.000	0.000	0.000
331	A	407	LEU	0	0.036	0.014	73.259	0.063	0.063	0.000	0.000	0.000	0.000
332	A	408	ARG	1	0.920	0.969	73.958	4.261	4.261	0.000	0.000	0.000	0.000
333	A	409	HIS	0	0.022	0.017	74.516	0.102	0.102	0.000	0.000	0.000	0.000
334	A	410	GLU	-1	-0.805	-0.878	77.465	-3.962	-3.962	0.000	0.000	0.000	0.000
335	A	411	PHE	0	0.030	-0.008	78.388	0.060	0.060	0.000	0.000	0.000	0.000
336	A	412	HIS	0	-0.037	0.003	81.476	0.045	0.045	0.000	0.000	0.000	0.000
337	A	413	LYS	1	0.855	0.915	78.675	4.040	4.040	0.000	0.000	0.000	0.000
338	A	414	TRP	0	0.024	0.007	84.410	0.056	0.056	0.000	0.000	0.000	0.000
339	A	415	SER	0	-0.060	-0.046	85.978	0.045	0.045	0.000	0.000	0.000	0.000
340	A	416	THR	0	-0.014	-0.013	86.709	0.045	0.045	0.000	0.000	0.000	0.000
341	A	417	ILE	0	0.020	0.006	87.374	0.048	0.048	0.000	0.000	0.000	0.000
342	A	418	ILE	0	-0.026	-0.003	90.322	0.053	0.053	0.000	0.000	0.000	0.000
343	A	419	GLU	-1	-0.854	-0.916	92.175	-3.287	-3.287	0.000	0.000	0.000	0.000
344	A	420	ASN	0	-0.064	-0.047	93.071	0.016	0.016	0.000	0.000	0.000	0.000
345	A	421	ASN	0	0.009	-0.001	94.814	0.058	0.058	0.000	0.000	0.000	0.000
346	A	422	PHE	0	0.017	0.010	96.505	0.054	0.054	0.000	0.000	0.000	0.000
347	A	423	GLN	0	-0.032	-0.034	97.587	0.088	0.088	0.000	0.000	0.000	0.000
348	A	424	GLU	-1	-0.892	-0.942	96.771	-3.255	-3.255	0.000	0.000	0.000	0.000
349	A	425	GLY	0	0.024	0.007	100.587	0.042	0.042	0.000	0.000	0.000	0.000
350	A	426	HIS	0	0.028	0.017	102.428	0.024	0.024	0.000	0.000	0.000	0.000
351	A	427	LYS	1	0.889	0.951	102.077	3.164	3.164	0.000	0.000	0.000	0.000
352	A	428	ILE	0	-0.062	-0.024	102.752	0.044	0.044	0.000	0.000	0.000	0.000
353	A	429	LEU	0	-0.004	-0.003	106.472	0.038	0.038	0.000	0.000	0.000	0.000
354	A	430	SER	0	0.036	0.003	108.091	0.038	0.038	0.000	0.000	0.000	0.000
355	A	431	ARG	1	0.862	0.930	106.109	3.012	3.012	0.000	0.000	0.000	0.000
356	A	432	LYS	1	0.884	0.949	109.559	2.924	2.924	0.000	0.000	0.000	0.000
357	A	433	ILE	0	0.043	0.025	111.527	0.028	0.028	0.000	0.000	0.000	0.000
358	A	434	GLN	0	-0.004	0.003	114.326	0.027	0.027	0.000	0.000	0.000	0.000
359	A	435	LYS	1	0.838	0.932	115.625	2.711	2.711	0.000	0.000	0.000	0.000
360	A	436	PHE	0	0.038	0.024	117.379	0.011	0.011	0.000	0.000	0.000	0.000
361	A	451	TYR	0	0.003	-0.047	109.805	0.017	0.017	0.000	0.000	0.000	0.000
362	A	452	ARG	1	1.030	1.002	112.129	2.739	2.739	0.000	0.000	0.000	0.000
363	A	453	THR	0	0.001	0.015	111.133	-0.026	-0.026	0.000	0.000	0.000	0.000
364	A	454	PHE	0	0.011	-0.001	110.614	-0.022	-0.022	0.000	0.000	0.000	0.000
365	A	455	GLU	-1	-0.783	-0.847	107.070	-2.965	-2.965	0.000	0.000	0.000	0.000
366	A	456	THR	0	-0.016	-0.016	106.466	-0.031	-0.031	0.000	0.000	0.000	0.000
367	A	457	ILE	0	-0.058	-0.024	105.840	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	458	VAL	0	0.021	0.018	102.646	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	459	LYS	1	0.853	0.911	101.981	3.001	3.001	0.000	0.000	0.000	0.000
370	A	460	GLN	0	-0.041	-0.022	101.115	-0.022	-0.022	0.000	0.000	0.000	0.000
371	A	461	GLN	0	-0.034	-0.018	100.351	-0.039	-0.039	0.000	0.000	0.000	0.000
372	A	462	ILE	0	0.050	0.036	96.986	-0.035	-0.035	0.000	0.000	0.000	0.000
373	A	463	LYS	1	0.901	0.933	96.385	3.146	3.146	0.000	0.000	0.000	0.000
374	A	464	ALA	0	-0.047	-0.008	96.003	-0.026	-0.026	0.000	0.000	0.000	0.000
375	A	465	LEU	0	-0.025	-0.014	92.296	-0.033	-0.033	0.000	0.000	0.000	0.000
376	A	466	GLU	-1	-0.857	-0.917	91.280	-3.405	-3.405	0.000	0.000	0.000	0.000
377	A	467	GLU	-1	-0.768	-0.862	89.968	-3.511	-3.511	0.000	0.000	0.000	0.000
378	A	468	PRO	0	-0.020	-0.011	88.283	-0.049	-0.049	0.000	0.000	0.000	0.000
379	A	469	ALA	0	-0.009	0.003	86.724	-0.050	-0.050	0.000	0.000	0.000	0.000
380	A	470	VAL	0	-0.009	0.000	85.361	-0.058	-0.058	0.000	0.000	0.000	0.000
381	A	471	ASP	-1	-0.881	-0.942	84.029	-3.729	-3.729	0.000	0.000	0.000	0.000
382	A	472	MET	0	-0.051	0.003	81.929	-0.073	-0.073	0.000	0.000	0.000	0.000
383	A	473	LEU	0	-0.008	-0.009	79.993	-0.063	-0.063	0.000	0.000	0.000	0.000
384	A	474	HIS	1	0.806	0.869	79.410	3.763	3.763	0.000	0.000	0.000	0.000
385	A	475	THR	0	-0.031	-0.008	77.932	-0.053	-0.053	0.000	0.000	0.000	0.000
386	A	476	VAL	0	-0.039	-0.029	75.768	-0.070	-0.070	0.000	0.000	0.000	0.000
387	A	477	THR	0	-0.017	-0.037	74.826	-0.075	-0.075	0.000	0.000	0.000	0.000
388	A	478	ASP	-1	-0.776	-0.864	73.299	-4.276	-4.276	0.000	0.000	0.000	0.000
389	A	479	MET	0	-0.065	-0.005	71.792	-0.115	-0.115	0.000	0.000	0.000	0.000
390	A	480	VAL	0	0.010	0.006	69.905	-0.081	-0.081	0.000	0.000	0.000	0.000
391	A	481	ARG	1	0.799	0.880	68.802	4.228	4.228	0.000	0.000	0.000	0.000
392	A	482	LEU	0	-0.029	-0.001	66.982	-0.081	-0.081	0.000	0.000	0.000	0.000
393	A	483	ALA	0	0.020	0.011	65.455	-0.086	-0.086	0.000	0.000	0.000	0.000
394	A	484	PHE	0	0.052	0.009	64.095	-0.088	-0.088	0.000	0.000	0.000	0.000
395	A	485	THR	0	-0.043	-0.035	63.298	-0.075	-0.075	0.000	0.000	0.000	0.000
396	A	486	ASP	-1	-0.845	-0.912	60.777	-5.195	-5.195	0.000	0.000	0.000	0.000
397	A	487	VAL	0	0.030	0.016	59.528	-0.106	-0.106	0.000	0.000	0.000	0.000
398	A	488	SER	0	0.037	0.012	58.494	-0.127	-0.127	0.000	0.000	0.000	0.000
399	A	489	ILE	0	-0.023	-0.014	56.586	-0.067	-0.067	0.000	0.000	0.000	0.000
400	A	490	LYS	1	0.845	0.906	55.072	5.136	5.136	0.000	0.000	0.000	0.000
401	A	491	ASN	0	-0.026	-0.007	53.724	-0.170	-0.170	0.000	0.000	0.000	0.000
402	A	492	PHE	0	-0.038	-0.030	53.289	-0.107	-0.107	0.000	0.000	0.000	0.000
403	A	493	GLU	-1	-0.840	-0.883	53.077	-5.742	-5.742	0.000	0.000	0.000	0.000
404	A	494	GLU	-1	-0.812	-0.882	47.408	-6.328	-6.328	0.000	0.000	0.000	0.000
405	A	495	PHE	0	0.004	0.002	46.916	-0.044	-0.044	0.000	0.000	0.000	0.000
406	A	496	PHE	0	0.043	0.013	51.358	0.155	0.155	0.000	0.000	0.000	0.000
407	A	497	ASN	0	-0.002	0.002	54.885	0.186	0.186	0.000	0.000	0.000	0.000
408	A	498	LEU	0	0.047	0.052	54.173	0.114	0.114	0.000	0.000	0.000	0.000
409	A	499	HIS	0	-0.033	-0.015	56.564	0.138	0.138	0.000	0.000	0.000	0.000
410	A	500	ARG	1	0.881	0.928	58.292	5.179	5.179	0.000	0.000	0.000	0.000
411	A	501	THR	0	-0.034	-0.038	59.612	0.109	0.109	0.000	0.000	0.000	0.000
412	A	502	ALA	0	0.037	0.009	60.450	0.080	0.080	0.000	0.000	0.000	0.000
413	A	503	LYS	1	0.938	0.953	62.291	4.918	4.918	0.000	0.000	0.000	0.000
414	A	504	SER	0	-0.090	-0.037	64.388	0.043	0.043	0.000	0.000	0.000	0.000
415	A	505	LYS	1	0.918	0.959	63.033	4.785	4.785	0.000	0.000	0.000	0.000
416	A	506	ILE	0	0.016	0.011	63.829	0.062	0.062	0.000	0.000	0.000	0.000
417	A	507	GLU	-1	-0.764	-0.847	67.943	-4.280	-4.280	0.000	0.000	0.000	0.000
418	A	508	ASP	-1	-0.885	-0.929	69.375	-4.328	-4.328	0.000	0.000	0.000	0.000
419	A	509	ILE	0	-0.026	-0.016	68.732	0.070	0.070	0.000	0.000	0.000	0.000
420	A	510	ARG	1	0.836	0.909	72.323	4.215	4.215	0.000	0.000	0.000	0.000
421	A	511	ALA	0	0.000	-0.009	74.108	0.066	0.066	0.000	0.000	0.000	0.000
422	A	512	GLU	-1	-0.856	-0.883	75.688	-3.867	-3.867	0.000	0.000	0.000	0.000
423	A	513	GLN	0	0.005	-0.016	74.778	0.063	0.063	0.000	0.000	0.000	0.000
424	A	514	GLU	-1	-0.742	-0.844	77.690	-3.959	-3.959	0.000	0.000	0.000	0.000
425	A	515	ARG	1	0.795	0.875	79.181	3.918	3.918	0.000	0.000	0.000	0.000
426	A	516	GLU	-1	-0.803	-0.877	81.135	-3.641	-3.641	0.000	0.000	0.000	0.000
427	A	517	GLY	0	0.033	0.002	81.489	0.041	0.041	0.000	0.000	0.000	0.000
428	A	518	GLU	-1	-0.759	-0.883	82.763	-3.607	-3.607	0.000	0.000	0.000	0.000
429	A	519	LYS	1	0.769	0.874	85.108	3.696	3.696	0.000	0.000	0.000	0.000
430	A	520	LEU	0	0.012	-0.004	85.013	0.050	0.050	0.000	0.000	0.000	0.000
431	A	521	ILE	0	-0.010	0.003	84.391	0.041	0.041	0.000	0.000	0.000	0.000
432	A	522	ARG	1	0.707	0.796	88.468	3.534	3.534	0.000	0.000	0.000	0.000
433	A	523	LEU	0	-0.018	-0.002	90.119	0.050	0.050	0.000	0.000	0.000	0.000
434	A	524	HIS	0	0.034	0.037	90.767	0.046	0.046	0.000	0.000	0.000	0.000
435	A	525	PHE	0	0.001	-0.005	90.751	0.035	0.035	0.000	0.000	0.000	0.000
436	A	526	GLN	0	-0.105	-0.062	94.936	0.087	0.087	0.000	0.000	0.000	0.000
437	A	527	ASP	-1	-0.882	-0.938	93.958	-3.294	-3.294	0.000	0.000	0.000	0.000
438	A	528	GLU	-1	-0.804	-0.913	96.594	-3.189	-3.189	0.000	0.000	0.000	0.000
439	A	529	GLN	0	-0.046	-0.010	98.829	0.011	0.011	0.000	0.000	0.000	0.000
440	A	530	ILE	0	-0.007	0.012	99.211	0.058	0.058	0.000	0.000	0.000	0.000
441	A	575	GLU	-1	-0.882	-0.936	113.288	-2.819	-2.819	0.000	0.000	0.000	0.000
442	A	576	GLU	-1	-0.899	-0.952	113.178	-2.763	-2.763	0.000	0.000	0.000	0.000
443	A	577	ILE	0	-0.010	-0.013	112.182	-0.026	-0.026	0.000	0.000	0.000	0.000
444	A	578	PHE	0	-0.012	-0.010	107.980	-0.027	-0.027	0.000	0.000	0.000	0.000
445	A	579	GLN	0	0.029	-0.013	108.414	-0.042	-0.042	0.000	0.000	0.000	0.000
446	A	580	HIS	0	0.002	0.014	107.295	-0.030	-0.030	0.000	0.000	0.000	0.000
447	A	581	LEU	0	-0.019	-0.013	106.664	-0.027	-0.027	0.000	0.000	0.000	0.000
448	A	582	MET	0	-0.018	0.005	102.630	-0.026	-0.026	0.000	0.000	0.000	0.000
449	A	583	ALA	0	0.002	0.007	102.788	-0.038	-0.038	0.000	0.000	0.000	0.000
450	A	584	TYR	0	-0.014	-0.017	101.122	-0.015	-0.015	0.000	0.000	0.000	0.000
451	A	585	HIS	0	0.028	0.011	98.259	-0.033	-0.033	0.000	0.000	0.000	0.000
452	A	586	GLN	0	-0.002	0.000	97.578	-0.046	-0.046	0.000	0.000	0.000	0.000
453	A	587	GLU	-1	-0.881	-0.920	97.052	-3.222	-3.222	0.000	0.000	0.000	0.000
454	A	588	ALA	0	0.023	0.013	96.472	-0.041	-0.041	0.000	0.000	0.000	0.000
455	A	589	SER	0	-0.001	-0.004	94.977	-0.047	-0.047	0.000	0.000	0.000	0.000
456	A	590	LYS	1	0.913	0.951	91.575	3.381	3.381	0.000	0.000	0.000	0.000
457	A	591	ARG	1	0.770	0.876	91.620	3.218	3.218	0.000	0.000	0.000	0.000
458	A	592	ILE	0	0.037	0.017	90.995	-0.045	-0.045	0.000	0.000	0.000	0.000
459	A	593	SER	0	-0.013	-0.018	88.344	-0.045	-0.045	0.000	0.000	0.000	0.000
460	A	594	SER	0	-0.064	-0.017	87.072	-0.047	-0.047	0.000	0.000	0.000	0.000
461	A	595	HIS	0	0.050	0.001	86.020	-0.033	-0.033	0.000	0.000	0.000	0.000
462	A	596	ILE	0	0.047	0.042	85.522	-0.039	-0.039	0.000	0.000	0.000	0.000
463	A	597	PRO	0	0.006	-0.003	82.272	-0.042	-0.042	0.000	0.000	0.000	0.000
464	A	598	LEU	0	-0.033	-0.005	81.202	-0.058	-0.058	0.000	0.000	0.000	0.000
465	A	599	ILE	0	0.009	0.006	81.071	-0.048	-0.048	0.000	0.000	0.000	0.000
466	A	600	ILE	0	0.015	0.012	78.950	-0.044	-0.044	0.000	0.000	0.000	0.000
467	A	601	GLN	0	0.004	-0.004	75.618	-0.089	-0.089	0.000	0.000	0.000	0.000
468	A	602	PHE	0	0.001	0.014	76.223	-0.060	-0.060	0.000	0.000	0.000	0.000
469	A	603	PHE	0	0.029	0.023	76.553	-0.041	-0.041	0.000	0.000	0.000	0.000
470	A	604	MET	0	-0.041	-0.013	75.041	-0.042	-0.042	0.000	0.000	0.000	0.000
471	A	605	LEU	0	-0.005	0.006	70.399	-0.041	-0.041	0.000	0.000	0.000	0.000
472	A	606	GLN	0	-0.004	-0.001	71.462	-0.051	-0.051	0.000	0.000	0.000	0.000
473	A	607	THR	0	0.015	0.000	71.735	-0.055	-0.055	0.000	0.000	0.000	0.000
474	A	608	TYR	0	-0.078	-0.065	70.141	-0.049	-0.049	0.000	0.000	0.000	0.000
475	A	609	GLY	0	0.080	0.022	68.176	-0.053	-0.053	0.000	0.000	0.000	0.000
476	A	610	GLN	0	-0.011	-0.011	67.462	-0.035	-0.035	0.000	0.000	0.000	0.000
477	A	611	GLN	0	-0.008	0.004	68.176	-0.063	-0.063	0.000	0.000	0.000	0.000
478	A	612	LEU	0	-0.010	0.007	64.793	-0.039	-0.039	0.000	0.000	0.000	0.000
479	A	613	GLN	0	0.039	0.007	63.335	-0.102	-0.102	0.000	0.000	0.000	0.000
480	A	614	SER	0	-0.043	-0.010	63.523	-0.066	-0.066	0.000	0.000	0.000	0.000
481	A	615	ALA	0	0.005	0.002	64.797	-0.042	-0.042	0.000	0.000	0.000	0.000
482	A	616	MET	0	-0.023	0.013	59.142	-0.012	-0.012	0.000	0.000	0.000	0.000
483	A	617	SER	0	0.036	-0.008	60.134	-0.090	-0.090	0.000	0.000	0.000	0.000
484	A	618	GLN	0	-0.018	-0.004	60.453	-0.050	-0.050	0.000	0.000	0.000	0.000
485	A	619	LEU	0	0.001	0.008	58.792	-0.006	-0.006	0.000	0.000	0.000	0.000
486	A	620	SER	0	-0.019	-0.014	56.708	-0.057	-0.057	0.000	0.000	0.000	0.000
487	A	621	GLN	0	-0.010	0.006	57.216	-0.026	-0.026	0.000	0.000	0.000	0.000
488	A	622	ASP	-1	-0.910	-0.940	59.398	-4.842	-4.842	0.000	0.000	0.000	0.000
489	A	623	LYS	1	0.846	0.891	54.032	5.380	5.380	0.000	0.000	0.000	0.000
490	A	624	ASP	-1	-0.907	-0.939	55.108	-5.209	-5.209	0.000	0.000	0.000	0.000
491	A	625	THR	0	-0.032	-0.033	56.053	-0.025	-0.025	0.000	0.000	0.000	0.000
492	A	626	TYR	0	-0.011	-0.016	52.099	-0.074	-0.074	0.000	0.000	0.000	0.000
493	A	627	SER	0	0.029	0.018	51.452	-0.121	-0.121	0.000	0.000	0.000	0.000
494	A	628	TRP	0	-0.088	-0.040	52.461	-0.067	-0.067	0.000	0.000	0.000	0.000
495	A	629	LEU	0	0.030	0.004	54.378	-0.040	-0.040	0.000	0.000	0.000	0.000
496	A	630	LEU	0	-0.001	-0.001	49.330	-0.017	-0.017	0.000	0.000	0.000	0.000
497	A	631	LYS	1	0.845	0.925	49.467	5.549	5.549	0.000	0.000	0.000	0.000
498	A	632	GLU	-1	-0.765	-0.845	44.206	-6.578	-6.578	0.000	0.000	0.000	0.000
499	A	633	ARG	1	0.762	0.843	47.608	6.014	6.014	0.000	0.000	0.000	0.000
500	A	634	SER	0	0.043	0.011	45.667	-0.078	-0.078	0.000	0.000	0.000	0.000
501	A	635	ASP	-1	-0.840	-0.898	44.061	-6.850	-6.850	0.000	0.000	0.000	0.000
502	A	636	THR	0	-0.015	-0.036	42.942	-0.181	-0.181	0.000	0.000	0.000	0.000
503	A	637	SER	0	-0.012	-0.006	41.592	-0.184	-0.184	0.000	0.000	0.000	0.000
504	A	638	ASP	-1	-0.874	-0.933	39.804	-7.213	-7.213	0.000	0.000	0.000	0.000
505	A	639	LYS	1	0.783	0.886	38.133	6.713	6.713	0.000	0.000	0.000	0.000
506	A	640	ARG	1	0.800	0.863	36.896	6.755	6.755	0.000	0.000	0.000	0.000
507	A	641	LYS	1	0.842	0.926	34.615	7.877	7.877	0.000	0.000	0.000	0.000
508	A	642	PHE	0	0.015	-0.009	33.685	-0.267	-0.267	0.000	0.000	0.000	0.000
509	A	643	LEU	0	-0.018	-0.005	32.192	-0.360	-0.360	0.000	0.000	0.000	0.000
510	A	644	LYS	1	0.858	0.898	31.155	7.681	7.681	0.000	0.000	0.000	0.000
511	A	645	GLU	-1	-0.851	-0.908	29.825	-8.882	-8.882	0.000	0.000	0.000	0.000
512	A	646	ARG	1	0.847	0.899	27.693	9.242	9.242	0.000	0.000	0.000	0.000
513	A	647	LEU	0	0.023	0.012	26.324	-0.447	-0.447	0.000	0.000	0.000	0.000
514	A	648	ALA	0	0.004	0.019	25.830	-0.382	-0.382	0.000	0.000	0.000	0.000
515	A	649	ARG	1	0.871	0.922	23.002	10.159	10.159	0.000	0.000	0.000	0.000
516	A	650	LEU	0	0.033	0.016	21.526	-0.661	-0.661	0.000	0.000	0.000	0.000
517	A	651	THR	0	-0.029	-0.026	21.405	-0.472	-0.472	0.000	0.000	0.000	0.000
518	A	652	GLN	0	-0.022	-0.020	19.833	-0.425	-0.425	0.000	0.000	0.000	0.000
519	A	653	ALA	0	0.017	0.006	17.340	-0.656	-0.656	0.000	0.000	0.000	0.000
520	A	654	ARG	1	0.888	0.942	16.522	10.999	10.999	0.000	0.000	0.000	0.000
521	A	655	ARG	1	0.916	0.961	17.011	11.854	11.854	0.000	0.000	0.000	0.000
522	A	656	ARG	1	0.913	0.957	12.581	15.075	15.075	0.000	0.000	0.000	0.000
523	A	657	LEU	0	0.024	0.012	12.284	-0.953	-0.953	0.000	0.000	0.000	0.000
524	A	658	ALA	0	0.000	-0.009	12.311	-0.987	-0.987	0.000	0.000	0.000	0.000
525	A	659	GLN	0	-0.041	-0.025	12.769	0.620	0.620	0.000	0.000	0.000	0.000
526	A	660	PHE	0	-0.029	0.001	4.587	-0.802	-0.717	-0.001	-0.009	-0.074	0.000
527	A	661	PRO	0	-0.022	0.003	7.626	-2.473	-2.473	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:48:LYS)