FMO DATABASE

FMODB ID: 76R3K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9196141.132842
FMO2-HF: Nuclear repulsion	8983124.335416
FMO2-HF: Total energy	-213016.797427
FMO2-MP2: Total energy	-213642.375224

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.
-107.353	-104.408	3.433	-2.314	-4.066	0.002

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 : 0.989 / q_NPA : 0.985

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	1.007	0.999	3.799	20.345	21.983	-0.012	-0.723	-0.904	0.002
4	A	51	PRO	0	0.008	0.004	1.982	0.301	-0.049	2.741	-0.857	-1.534	0.003
5	A	52	CYS	0	0.023	0.014	3.233	-1.236	-0.367	0.673	-0.573	-0.969	-0.002
6	A	53	ILE	0	0.079	0.042	4.916	2.448	2.503	-0.001	-0.008	-0.046	0.000
7	A	54	ASP	-1	-0.869	-0.930	7.222	-19.289	-19.289	0.000	0.000	0.000	0.000
8	A	55	LEU	0	-0.014	0.000	7.455	1.948	1.948	0.000	0.000	0.000	0.000
9	A	56	ILE	0	0.036	0.028	9.167	1.576	1.576	0.000	0.000	0.000	0.000
10	A	57	ASP	-1	-0.720	-0.857	11.592	-17.407	-17.407	0.000	0.000	0.000	0.000
11	A	58	SER	0	-0.046	-0.023	12.071	1.188	1.188	0.000	0.000	0.000	0.000
12	A	59	LEU	0	-0.003	-0.016	12.937	0.977	0.977	0.000	0.000	0.000	0.000
13	A	60	ARG	1	0.875	0.934	14.468	17.118	17.118	0.000	0.000	0.000	0.000
14	A	61	ALA	0	0.001	-0.001	17.038	0.661	0.661	0.000	0.000	0.000	0.000
15	A	62	LEU	0	-0.085	-0.029	17.318	0.518	0.518	0.000	0.000	0.000	0.000
16	A	63	GLY	0	0.044	0.033	20.068	0.522	0.522	0.000	0.000	0.000	0.000
17	A	64	VAL	0	0.001	-0.014	18.853	0.364	0.364	0.000	0.000	0.000	0.000
18	A	65	GLU	-1	-0.908	-0.949	19.654	-13.393	-13.393	0.000	0.000	0.000	0.000
19	A	66	GLN	0	-0.025	-0.009	21.487	0.283	0.283	0.000	0.000	0.000	0.000
20	A	67	ASP	-1	-0.835	-0.900	23.951	-10.201	-10.201	0.000	0.000	0.000	0.000
21	A	68	LEU	0	-0.023	-0.016	18.062	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	69	ALA	0	-0.029	-0.006	19.774	0.001	0.001	0.000	0.000	0.000	0.000
23	A	70	LEU	0	-0.009	-0.002	15.096	-0.645	-0.645	0.000	0.000	0.000	0.000
24	A	71	PRO	0	-0.059	-0.013	12.028	0.217	0.217	0.000	0.000	0.000	0.000
25	A	72	ALA	0	0.005	-0.009	13.705	-0.401	-0.401	0.000	0.000	0.000	0.000
26	A	73	ILE	0	0.033	0.024	14.010	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	74	ALA	0	-0.003	0.006	16.911	0.497	0.497	0.000	0.000	0.000	0.000
28	A	75	VAL	0	-0.004	-0.004	20.307	-0.079	-0.079	0.000	0.000	0.000	0.000
29	A	76	ILE	0	0.009	0.011	22.534	0.626	0.626	0.000	0.000	0.000	0.000
30	A	77	GLY	0	-0.055	-0.019	25.893	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	78	ASP	-1	-0.771	-0.901	28.586	-9.429	-9.429	0.000	0.000	0.000	0.000
32	A	79	GLN	0	-0.003	-0.009	31.646	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	80	SER	0	-0.031	-0.026	34.651	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	81	SER	0	0.050	0.033	29.484	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	82	GLY	0	-0.049	-0.023	30.089	-0.191	-0.191	0.000	0.000	0.000	0.000
36	A	83	LYS	1	0.978	0.985	25.307	11.103	11.103	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.020	-0.009	26.109	-0.347	-0.347	0.000	0.000	0.000	0.000
38	A	85	SER	0	0.059	0.029	27.055	-0.222	-0.222	0.000	0.000	0.000	0.000
39	A	86	VAL	0	0.019	0.005	22.489	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	87	LEU	0	0.014	0.000	21.144	-0.608	-0.608	0.000	0.000	0.000	0.000
41	A	88	GLU	-1	-0.929	-0.946	22.483	-10.966	-10.966	0.000	0.000	0.000	0.000
42	A	89	ALA	0	-0.033	-0.004	22.954	-0.153	-0.153	0.000	0.000	0.000	0.000
43	A	90	LEU	0	-0.058	-0.024	17.243	-0.464	-0.464	0.000	0.000	0.000	0.000
44	A	91	SER	0	-0.034	-0.038	19.263	-0.285	-0.285	0.000	0.000	0.000	0.000
45	A	92	GLY	0	0.019	0.009	20.968	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	93	VAL	0	-0.047	-0.016	23.438	0.436	0.436	0.000	0.000	0.000	0.000
47	A	104	ARG	1	0.960	0.967	29.969	9.631	9.631	0.000	0.000	0.000	0.000
48	A	105	CYS	0	-0.059	-0.023	29.703	0.192	0.192	0.000	0.000	0.000	0.000
49	A	106	PRO	0	0.023	0.006	24.729	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	107	LEU	0	0.020	0.040	23.957	0.060	0.060	0.000	0.000	0.000	0.000
51	A	108	VAL	0	-0.015	-0.005	17.726	-0.504	-0.504	0.000	0.000	0.000	0.000
52	A	109	LEU	0	0.021	-0.003	18.249	0.200	0.200	0.000	0.000	0.000	0.000
53	A	110	LYS	1	0.883	0.968	11.087	17.907	17.907	0.000	0.000	0.000	0.000
54	A	111	LEU	0	-0.032	-0.004	14.363	0.627	0.627	0.000	0.000	0.000	0.000
55	A	112	LYS	1	0.820	0.895	8.723	21.045	21.045	0.000	0.000	0.000	0.000
56	A	113	LYS	1	0.928	0.992	11.589	23.706	23.706	0.000	0.000	0.000	0.000
57	A	114	LEU	0	-0.084	-0.019	13.691	-0.706	-0.706	0.000	0.000	0.000	0.000
58	A	115	VAL	0	-0.038	-0.026	12.831	0.040	0.040	0.000	0.000	0.000	0.000
59	A	116	ASN	0	0.019	-0.007	15.731	0.328	0.328	0.000	0.000	0.000	0.000
60	A	117	GLU	-1	-0.827	-0.906	18.103	-13.191	-13.191	0.000	0.000	0.000	0.000
61	A	118	ASP	-1	-0.875	-0.917	19.578	-11.780	-11.780	0.000	0.000	0.000	0.000
62	A	119	LYS	1	0.846	0.890	21.316	12.213	12.213	0.000	0.000	0.000	0.000
63	A	120	TRP	0	0.090	0.058	22.292	0.006	0.006	0.000	0.000	0.000	0.000
64	A	121	ARG	1	0.806	0.863	16.789	13.456	13.456	0.000	0.000	0.000	0.000
65	A	122	GLY	0	0.058	0.055	21.057	-0.447	-0.447	0.000	0.000	0.000	0.000
66	A	123	LYS	1	0.937	0.977	18.930	13.250	13.250	0.000	0.000	0.000	0.000
67	A	124	VAL	0	0.019	0.015	22.362	-0.458	-0.458	0.000	0.000	0.000	0.000
68	A	125	SER	0	0.094	0.041	23.265	0.129	0.129	0.000	0.000	0.000	0.000
69	A	126	TYR	0	-0.036	-0.005	25.048	-0.256	-0.256	0.000	0.000	0.000	0.000
70	A	127	GLN	0	-0.024	-0.022	27.466	0.290	0.290	0.000	0.000	0.000	0.000
71	A	128	ASP	-1	-0.893	-0.945	26.266	-9.668	-9.668	0.000	0.000	0.000	0.000
72	A	129	TYR	0	-0.079	-0.027	27.247	0.065	0.065	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.928	-0.981	24.504	-11.001	-11.001	0.000	0.000	0.000	0.000
74	A	131	ILE	0	-0.074	-0.021	26.902	0.331	0.331	0.000	0.000	0.000	0.000
75	A	132	GLU	-1	-0.968	-0.998	24.973	-10.796	-10.796	0.000	0.000	0.000	0.000
76	A	133	ILE	0	0.006	0.029	25.874	0.261	0.261	0.000	0.000	0.000	0.000
77	A	134	SER	0	-0.076	-0.048	25.769	-0.396	-0.396	0.000	0.000	0.000	0.000
78	A	135	ASP	-1	-0.789	-0.885	26.790	-9.867	-9.867	0.000	0.000	0.000	0.000
79	A	136	ALA	0	-0.034	-0.024	26.358	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	137	SER	0	-0.071	-0.059	27.812	0.035	0.035	0.000	0.000	0.000	0.000
81	A	138	GLU	-1	-0.922	-0.970	31.001	-8.802	-8.802	0.000	0.000	0.000	0.000
82	A	139	VAL	0	-0.015	-0.010	26.315	0.095	0.095	0.000	0.000	0.000	0.000
83	A	140	GLU	-1	-0.925	-0.964	29.260	-8.677	-8.677	0.000	0.000	0.000	0.000
84	A	141	LYS	1	0.966	0.967	31.705	8.114	8.114	0.000	0.000	0.000	0.000
85	A	142	GLU	-1	-0.821	-0.922	29.815	-8.854	-8.854	0.000	0.000	0.000	0.000
86	A	143	ILE	0	0.005	0.020	27.621	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	144	ASN	0	-0.046	-0.038	30.431	0.000	0.000	0.000	0.000	0.000	0.000
88	A	145	LYS	1	0.830	0.922	33.644	8.688	8.688	0.000	0.000	0.000	0.000
89	A	146	ALA	0	0.045	0.025	30.246	0.170	0.170	0.000	0.000	0.000	0.000
90	A	147	GLN	0	-0.044	-0.022	31.042	-0.216	-0.216	0.000	0.000	0.000	0.000
91	A	148	ASN	0	-0.037	-0.012	33.175	0.120	0.120	0.000	0.000	0.000	0.000
92	A	149	ALA	0	-0.020	0.016	33.956	0.205	0.205	0.000	0.000	0.000	0.000
93	A	159	HIS	0	0.037	-0.030	28.588	0.144	0.144	0.000	0.000	0.000	0.000
94	A	160	GLU	-1	-0.917	-0.944	28.031	-9.571	-9.571	0.000	0.000	0.000	0.000
95	A	161	LEU	0	-0.048	-0.023	21.413	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	162	ILE	0	0.031	0.036	24.987	0.200	0.200	0.000	0.000	0.000	0.000
97	A	163	THR	0	-0.079	-0.035	19.683	-0.550	-0.550	0.000	0.000	0.000	0.000
98	A	164	LEU	0	0.015	0.009	20.704	0.449	0.449	0.000	0.000	0.000	0.000
99	A	165	GLU	-1	-0.963	-0.987	15.345	-16.011	-16.011	0.000	0.000	0.000	0.000
100	A	166	ILE	0	0.032	0.013	18.206	0.595	0.595	0.000	0.000	0.000	0.000
101	A	167	SER	0	-0.047	-0.040	16.742	-1.043	-1.043	0.000	0.000	0.000	0.000
102	A	168	SER	0	0.049	0.012	17.937	0.503	0.503	0.000	0.000	0.000	0.000
103	A	169	ARG	1	0.910	0.955	17.387	12.956	12.956	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.886	-0.941	16.920	-15.475	-15.475	0.000	0.000	0.000	0.000
105	A	171	VAL	0	-0.020	0.017	15.770	-0.593	-0.593	0.000	0.000	0.000	0.000
106	A	172	PRO	0	-0.042	-0.016	12.808	-1.120	-1.120	0.000	0.000	0.000	0.000
107	A	173	ASP	-1	-0.827	-0.937	8.840	-24.670	-24.670	0.000	0.000	0.000	0.000
108	A	174	LEU	0	-0.041	-0.040	9.775	-2.356	-2.356	0.000	0.000	0.000	0.000
109	A	175	THR	0	-0.013	-0.038	12.055	1.129	1.129	0.000	0.000	0.000	0.000
110	A	176	LEU	0	-0.048	-0.010	13.884	-0.410	-0.410	0.000	0.000	0.000	0.000
111	A	177	ILE	0	0.008	0.006	16.991	0.439	0.439	0.000	0.000	0.000	0.000
112	A	178	ASP	-1	-0.833	-0.935	20.048	-11.861	-11.861	0.000	0.000	0.000	0.000
113	A	179	LEU	0	0.011	0.012	23.452	0.440	0.440	0.000	0.000	0.000	0.000
114	A	180	PRO	0	-0.041	-0.028	26.449	0.077	0.077	0.000	0.000	0.000	0.000
115	A	181	GLY	0	-0.033	-0.014	30.175	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	182	ILE	0	0.013	0.005	30.368	0.288	0.288	0.000	0.000	0.000	0.000
117	A	183	THR	0	-0.033	-0.011	33.653	0.144	0.144	0.000	0.000	0.000	0.000
118	A	194	ILE	0	0.010	-0.014	39.304	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	195	GLY	0	0.106	0.050	37.885	-0.184	-0.184	0.000	0.000	0.000	0.000
120	A	196	TYR	0	0.010	-0.006	36.802	-0.217	-0.217	0.000	0.000	0.000	0.000
121	A	197	LYS	1	0.952	0.972	36.183	7.468	7.468	0.000	0.000	0.000	0.000
122	A	198	ILE	0	0.069	0.047	32.068	-0.197	-0.197	0.000	0.000	0.000	0.000
123	A	199	LYS	1	1.024	1.014	31.707	8.561	8.561	0.000	0.000	0.000	0.000
124	A	200	THR	0	-0.041	-0.010	31.315	-0.299	-0.299	0.000	0.000	0.000	0.000
125	A	201	LEU	0	-0.021	-0.002	27.773	-0.191	-0.191	0.000	0.000	0.000	0.000
126	A	202	ILE	0	0.071	0.022	27.338	-0.381	-0.381	0.000	0.000	0.000	0.000
127	A	203	LYS	1	0.944	0.957	26.729	8.912	8.912	0.000	0.000	0.000	0.000
128	A	204	LYS	1	0.819	0.923	26.459	9.642	9.642	0.000	0.000	0.000	0.000
129	A	205	TYR	0	-0.006	-0.007	21.578	0.000	0.000	0.000	0.000	0.000	0.000
130	A	206	ILE	0	0.049	0.009	22.704	-0.517	-0.517	0.000	0.000	0.000	0.000
131	A	207	GLN	0	-0.025	-0.026	23.614	-0.115	-0.115	0.000	0.000	0.000	0.000
132	A	208	ARG	1	0.929	0.992	21.030	12.745	12.745	0.000	0.000	0.000	0.000
133	A	209	GLN	0	0.041	0.017	20.421	-0.454	-0.454	0.000	0.000	0.000	0.000
134	A	210	GLU	-1	-0.804	-0.916	15.001	-18.355	-18.355	0.000	0.000	0.000	0.000
135	A	211	THR	0	-0.092	-0.061	16.435	-1.061	-1.061	0.000	0.000	0.000	0.000
136	A	212	ILE	0	-0.019	0.000	13.996	0.218	0.218	0.000	0.000	0.000	0.000
137	A	213	SER	0	-0.030	-0.015	18.123	0.184	0.184	0.000	0.000	0.000	0.000
138	A	214	LEU	0	0.031	0.000	17.701	-0.313	-0.313	0.000	0.000	0.000	0.000
139	A	215	VAL	0	0.021	0.009	20.811	0.524	0.524	0.000	0.000	0.000	0.000
140	A	216	VAL	0	-0.008	0.005	23.841	-0.170	-0.170	0.000	0.000	0.000	0.000
141	A	217	VAL	0	-0.004	-0.011	25.883	0.474	0.474	0.000	0.000	0.000	0.000
142	A	218	PRO	0	-0.017	-0.009	28.744	-0.274	-0.274	0.000	0.000	0.000	0.000
143	A	219	SER	0	0.017	-0.033	29.607	0.139	0.139	0.000	0.000	0.000	0.000
144	A	220	ASN	0	-0.027	0.001	31.278	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	221	VAL	0	-0.039	0.001	34.338	0.270	0.270	0.000	0.000	0.000	0.000
146	A	222	ASP	-1	-0.864	-0.935	33.730	-9.297	-9.297	0.000	0.000	0.000	0.000
147	A	223	ILE	0	0.052	0.002	29.112	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	224	ALA	0	-0.036	-0.018	32.075	-0.102	-0.102	0.000	0.000	0.000	0.000
149	A	225	THR	0	-0.067	-0.028	34.364	0.115	0.115	0.000	0.000	0.000	0.000
150	A	226	THR	0	-0.033	0.004	31.277	-0.077	-0.077	0.000	0.000	0.000	0.000
151	A	227	GLU	-1	-0.832	-0.938	32.930	-9.070	-9.070	0.000	0.000	0.000	0.000
152	A	228	ALA	0	-0.031	-0.011	28.096	-0.192	-0.192	0.000	0.000	0.000	0.000
153	A	229	LEU	0	0.033	0.004	26.249	-0.337	-0.337	0.000	0.000	0.000	0.000
154	A	230	SER	0	0.063	0.067	28.842	-0.120	-0.120	0.000	0.000	0.000	0.000
155	A	231	MET	0	-0.038	-0.022	29.385	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	232	ALA	0	-0.040	-0.031	25.067	-0.179	-0.179	0.000	0.000	0.000	0.000
157	A	233	GLN	0	-0.001	0.004	26.498	-0.069	-0.069	0.000	0.000	0.000	0.000
158	A	234	GLU	-1	-0.978	-0.988	28.611	-9.527	-9.527	0.000	0.000	0.000	0.000
159	A	235	VAL	0	-0.099	-0.025	25.087	0.029	0.029	0.000	0.000	0.000	0.000
160	A	236	ASP	-1	-0.832	-0.919	22.352	-14.482	-14.482	0.000	0.000	0.000	0.000
161	A	237	PRO	0	0.000	0.015	25.381	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	238	GLU	-1	-0.932	-0.976	24.256	-11.552	-11.552	0.000	0.000	0.000	0.000
163	A	239	GLY	0	0.011	0.029	23.377	-0.306	-0.306	0.000	0.000	0.000	0.000
164	A	240	ASP	-1	-0.888	-0.962	19.584	-15.637	-15.637	0.000	0.000	0.000	0.000
165	A	241	ARG	1	0.715	0.833	18.061	12.958	12.958	0.000	0.000	0.000	0.000
166	A	242	THR	0	-0.001	-0.005	19.140	0.037	0.037	0.000	0.000	0.000	0.000
167	A	243	ILE	0	-0.028	-0.008	15.048	-0.594	-0.594	0.000	0.000	0.000	0.000
168	A	244	GLY	0	0.008	0.014	19.619	0.576	0.576	0.000	0.000	0.000	0.000
169	A	245	ILE	0	-0.031	-0.023	19.531	-0.478	-0.478	0.000	0.000	0.000	0.000
170	A	246	LEU	0	0.034	0.020	23.255	0.595	0.595	0.000	0.000	0.000	0.000
171	A	247	THR	0	0.034	0.001	26.009	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	248	LYS	1	0.817	0.908	28.205	9.964	9.964	0.000	0.000	0.000	0.000
173	A	249	PRO	0	0.079	0.046	28.694	0.314	0.314	0.000	0.000	0.000	0.000
174	A	250	ASP	-1	-0.864	-0.942	31.540	-9.314	-9.314	0.000	0.000	0.000	0.000
175	A	251	LEU	0	-0.071	-0.028	34.738	0.176	0.176	0.000	0.000	0.000	0.000
176	A	252	VAL	0	0.000	-0.009	33.254	0.052	0.052	0.000	0.000	0.000	0.000
177	A	253	ASP	-1	-0.904	-0.936	36.411	-7.705	-7.705	0.000	0.000	0.000	0.000
178	A	254	LYS	1	0.921	0.943	39.018	7.565	7.565	0.000	0.000	0.000	0.000
179	A	255	GLY	0	-0.044	-0.025	39.919	0.219	0.219	0.000	0.000	0.000	0.000
180	A	256	THR	0	0.004	0.000	37.194	0.039	0.039	0.000	0.000	0.000	0.000
181	A	257	GLU	-1	-0.839	-0.924	34.460	-8.687	-8.687	0.000	0.000	0.000	0.000
182	A	258	ASP	-1	-0.902	-0.959	33.130	-9.084	-9.084	0.000	0.000	0.000	0.000
183	A	259	LYS	1	1.012	1.008	32.759	8.517	8.517	0.000	0.000	0.000	0.000
184	A	260	VAL	0	-0.032	-0.007	29.371	-0.307	-0.307	0.000	0.000	0.000	0.000
185	A	261	VAL	0	-0.005	-0.009	28.462	-0.486	-0.486	0.000	0.000	0.000	0.000
186	A	262	ASP	-1	-0.854	-0.933	27.919	-10.491	-10.491	0.000	0.000	0.000	0.000
187	A	263	VAL	0	-0.058	-0.026	26.889	-0.339	-0.339	0.000	0.000	0.000	0.000
188	A	264	VAL	0	-0.016	-0.004	23.015	-0.498	-0.498	0.000	0.000	0.000	0.000
189	A	265	ARG	1	0.782	0.880	23.184	10.967	10.967	0.000	0.000	0.000	0.000
190	A	266	ASN	0	-0.047	-0.038	21.580	-0.060	-0.060	0.000	0.000	0.000	0.000
191	A	267	LEU	0	-0.045	-0.010	24.706	0.051	0.051	0.000	0.000	0.000	0.000
192	A	268	VAL	0	-0.021	0.016	28.154	0.324	0.324	0.000	0.000	0.000	0.000
193	A	269	PHE	0	0.014	0.005	26.069	0.081	0.081	0.000	0.000	0.000	0.000
194	A	270	HIS	0	0.037	0.016	21.193	-0.428	-0.428	0.000	0.000	0.000	0.000
195	A	271	LEU	0	0.036	0.036	20.773	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	272	LYS	1	0.906	0.960	17.309	15.616	15.616	0.000	0.000	0.000	0.000
197	A	273	LYS	1	0.898	0.966	13.303	20.478	20.478	0.000	0.000	0.000	0.000
198	A	274	GLY	0	-0.003	0.012	16.558	-0.741	-0.741	0.000	0.000	0.000	0.000
199	A	275	TYR	0	-0.026	-0.021	19.093	0.168	0.168	0.000	0.000	0.000	0.000
200	A	276	MET	0	-0.041	0.003	17.298	-0.909	-0.909	0.000	0.000	0.000	0.000
201	A	277	ILE	0	-0.030	-0.003	21.063	0.476	0.476	0.000	0.000	0.000	0.000
202	A	278	VAL	0	0.007	0.009	21.728	-0.283	-0.283	0.000	0.000	0.000	0.000
203	A	279	LYS	1	0.851	0.932	24.715	10.334	10.334	0.000	0.000	0.000	0.000
204	A	280	CYS	0	-0.049	-0.035	25.949	-0.347	-0.347	0.000	0.000	0.000	0.000
205	A	281	ARG	1	0.868	0.934	28.550	10.418	10.418	0.000	0.000	0.000	0.000
206	A	282	GLY	0	0.014	0.012	31.355	0.013	0.013	0.000	0.000	0.000	0.000
207	A	283	GLN	0	-0.010	-0.031	34.473	0.113	0.113	0.000	0.000	0.000	0.000
208	A	284	GLN	0	0.039	-0.002	37.762	0.038	0.038	0.000	0.000	0.000	0.000
209	A	285	GLU	-1	-0.833	-0.902	34.724	-8.470	-8.470	0.000	0.000	0.000	0.000
210	A	286	ILE	0	-0.094	-0.030	32.447	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	287	GLN	0	-0.083	-0.040	35.767	0.066	0.066	0.000	0.000	0.000	0.000
212	A	288	ASP	-1	-0.855	-0.920	38.318	-7.698	-7.698	0.000	0.000	0.000	0.000
213	A	289	GLN	0	-0.088	-0.050	31.915	-0.077	-0.077	0.000	0.000	0.000	0.000
214	A	290	LEU	0	0.027	0.024	34.840	-0.110	-0.110	0.000	0.000	0.000	0.000
215	A	291	SER	0	0.012	0.003	30.513	-0.339	-0.339	0.000	0.000	0.000	0.000
216	A	292	LEU	0	-0.002	-0.020	26.818	0.009	0.009	0.000	0.000	0.000	0.000
217	A	293	SER	0	0.040	0.024	25.887	-0.333	-0.333	0.000	0.000	0.000	0.000
218	A	294	GLU	-1	-0.862	-0.926	26.854	-10.228	-10.228	0.000	0.000	0.000	0.000
219	A	295	ALA	0	-0.016	-0.006	28.081	0.075	0.075	0.000	0.000	0.000	0.000
220	A	296	LEU	0	0.023	0.020	21.427	-0.094	-0.094	0.000	0.000	0.000	0.000
221	A	297	GLN	0	-0.064	-0.057	25.283	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	298	ARG	1	0.978	1.001	27.554	9.525	9.525	0.000	0.000	0.000	0.000
223	A	299	GLU	-1	-0.738	-0.876	23.819	-13.015	-13.015	0.000	0.000	0.000	0.000
224	A	300	LYS	1	0.969	0.996	23.928	12.736	12.736	0.000	0.000	0.000	0.000
225	A	301	ILE	0	0.015	0.015	26.445	0.123	0.123	0.000	0.000	0.000	0.000
226	A	302	PHE	0	-0.047	-0.025	29.097	0.349	0.349	0.000	0.000	0.000	0.000
227	A	303	PHE	0	-0.009	-0.033	25.851	0.156	0.156	0.000	0.000	0.000	0.000
228	A	304	GLU	-1	-0.947	-0.966	27.202	-11.453	-11.453	0.000	0.000	0.000	0.000
229	A	305	ASN	0	-0.044	-0.019	29.415	0.244	0.244	0.000	0.000	0.000	0.000
230	A	306	HIS	0	-0.006	0.021	31.248	0.184	0.184	0.000	0.000	0.000	0.000
231	A	307	PRO	0	-0.005	-0.007	32.000	-0.231	-0.231	0.000	0.000	0.000	0.000
232	A	308	TYR	0	0.034	0.010	32.416	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	309	PHE	0	-0.042	-0.039	28.364	-0.316	-0.316	0.000	0.000	0.000	0.000
234	A	310	ARG	1	0.970	1.012	26.201	10.913	10.913	0.000	0.000	0.000	0.000
235	A	311	ASP	-1	-0.881	-0.951	26.732	-11.060	-11.060	0.000	0.000	0.000	0.000
236	A	312	LEU	0	-0.008	-0.008	24.205	-0.471	-0.471	0.000	0.000	0.000	0.000
237	A	313	LEU	0	-0.062	-0.030	22.436	-0.721	-0.721	0.000	0.000	0.000	0.000
238	A	314	GLU	-1	-0.943	-0.969	21.580	-13.034	-13.034	0.000	0.000	0.000	0.000
239	A	315	GLU	-1	-0.875	-0.917	20.633	-13.434	-13.434	0.000	0.000	0.000	0.000
240	A	316	GLY	0	-0.041	-0.012	17.712	-0.800	-0.800	0.000	0.000	0.000	0.000
241	A	317	LYS	1	0.940	0.951	17.661	14.950	14.950	0.000	0.000	0.000	0.000
242	A	318	ALA	0	0.040	0.025	20.124	0.526	0.526	0.000	0.000	0.000	0.000
243	A	319	THR	0	-0.053	-0.028	20.207	-0.730	-0.730	0.000	0.000	0.000	0.000
244	A	320	VAL	0	0.045	0.002	19.557	-0.779	-0.779	0.000	0.000	0.000	0.000
245	A	321	PRO	0	-0.003	-0.001	17.215	-0.837	-0.837	0.000	0.000	0.000	0.000
246	A	322	CYS	0	0.031	0.027	15.382	-1.415	-1.415	0.000	0.000	0.000	0.000
247	A	323	LEU	0	-0.011	-0.008	14.990	-1.305	-1.305	0.000	0.000	0.000	0.000
248	A	324	ALA	0	0.001	-0.018	14.719	-0.899	-0.899	0.000	0.000	0.000	0.000
249	A	325	GLU	-1	-0.941	-0.967	10.967	-25.726	-25.726	0.000	0.000	0.000	0.000
250	A	326	LYS	1	0.884	0.937	10.253	18.319	18.319	0.000	0.000	0.000	0.000
251	A	327	LEU	0	0.015	0.006	11.238	-1.512	-1.512	0.000	0.000	0.000	0.000
252	A	328	THR	0	-0.034	-0.004	8.661	-2.044	-2.044	0.000	0.000	0.000	0.000
253	A	329	SER	0	-0.013	-0.009	6.577	-5.169	-5.169	0.000	0.000	0.000	0.000
254	A	330	GLU	-1	-0.871	-0.958	7.160	-28.223	-28.223	0.000	0.000	0.000	0.000
255	A	331	LEU	0	-0.015	0.011	9.299	0.247	0.247	0.000	0.000	0.000	0.000
256	A	332	ILE	0	-0.013	-0.008	3.262	-0.788	-0.188	0.033	-0.133	-0.500	-0.001
257	A	333	THR	0	-0.050	-0.039	6.557	-2.118	-2.118	0.000	0.000	0.000	0.000
258	A	334	HIS	0	-0.023	-0.008	7.464	0.997	0.997	0.000	0.000	0.000	0.000
259	A	335	ILE	0	0.007	-0.004	6.882	1.223	1.223	0.000	0.000	0.000	0.000
260	A	336	CYS	0	-0.045	-0.031	4.962	-0.516	-0.516	0.000	0.000	0.000	0.000
261	A	337	LYS	1	0.918	0.964	7.733	26.355	26.355	0.000	0.000	0.000	0.000
262	A	338	SER	0	-0.010	-0.004	10.876	2.134	2.134	0.000	0.000	0.000	0.000
263	A	339	LEU	0	-0.012	0.003	7.893	1.526	1.526	0.000	0.000	0.000	0.000
264	A	340	PRO	0	0.025	0.033	11.913	1.389	1.389	0.000	0.000	0.000	0.000
265	A	341	LEU	0	0.035	-0.004	14.783	1.268	1.268	0.000	0.000	0.000	0.000
266	A	342	LEU	0	0.017	0.023	13.504	1.057	1.057	0.000	0.000	0.000	0.000
267	A	343	GLU	-1	-0.978	-0.998	14.745	-16.853	-16.853	0.000	0.000	0.000	0.000
268	A	344	ASN	0	-0.050	-0.025	16.977	0.510	0.510	0.000	0.000	0.000	0.000
269	A	345	GLN	0	0.048	0.028	19.314	1.234	1.234	0.000	0.000	0.000	0.000
270	A	346	ILE	0	-0.023	-0.013	16.481	0.724	0.724	0.000	0.000	0.000	0.000
271	A	347	LYS	1	0.888	0.944	19.509	13.820	13.820	0.000	0.000	0.000	0.000
272	A	348	GLU	-1	-0.844	-0.928	22.996	-11.416	-11.416	0.000	0.000	0.000	0.000
273	A	349	THR	0	-0.020	-0.010	23.661	0.525	0.525	0.000	0.000	0.000	0.000
274	A	350	HIS	0	-0.020	-0.013	24.064	0.112	0.112	0.000	0.000	0.000	0.000
275	A	351	GLN	0	-0.010	0.008	26.019	0.104	0.104	0.000	0.000	0.000	0.000
276	A	352	ARG	1	1.003	1.016	28.809	10.157	10.157	0.000	0.000	0.000	0.000
277	A	353	ILE	0	0.029	0.011	27.681	0.321	0.321	0.000	0.000	0.000	0.000
278	A	354	THR	0	-0.076	-0.054	29.359	0.276	0.276	0.000	0.000	0.000	0.000
279	A	355	GLU	-1	-0.905	-0.964	31.766	-8.709	-8.709	0.000	0.000	0.000	0.000
280	A	356	GLU	-1	-0.984	-1.006	33.823	-8.185	-8.185	0.000	0.000	0.000	0.000
281	A	357	LEU	0	-0.042	-0.029	32.729	0.191	0.191	0.000	0.000	0.000	0.000
282	A	358	GLN	0	-0.054	-0.030	34.538	0.346	0.346	0.000	0.000	0.000	0.000
283	A	359	LYS	1	0.909	0.958	38.051	7.783	7.783	0.000	0.000	0.000	0.000
284	A	360	TYR	0	-0.039	-0.006	38.569	0.239	0.239	0.000	0.000	0.000	0.000
285	A	361	GLY	0	0.001	0.015	40.944	0.040	0.040	0.000	0.000	0.000	0.000
286	A	362	VAL	0	-0.016	-0.015	39.486	-0.179	-0.179	0.000	0.000	0.000	0.000
287	A	363	ASP	-1	-0.882	-0.952	37.475	-7.480	-7.480	0.000	0.000	0.000	0.000
288	A	364	ILE	0	-0.029	-0.009	40.510	0.105	0.105	0.000	0.000	0.000	0.000
289	A	365	PRO	0	-0.019	-0.007	42.122	-0.067	-0.067	0.000	0.000	0.000	0.000
290	A	366	GLU	-1	-0.934	-0.975	39.212	-6.966	-6.966	0.000	0.000	0.000	0.000
291	A	367	ASP	-1	-0.854	-0.927	43.405	-6.044	-6.044	0.000	0.000	0.000	0.000
292	A	368	GLU	-1	-0.857	-0.933	45.356	-5.454	-5.454	0.000	0.000	0.000	0.000
293	A	369	ASN	0	-0.008	-0.028	48.608	0.156	0.156	0.000	0.000	0.000	0.000
294	A	370	GLU	-1	-0.897	-0.949	42.738	-6.632	-6.632	0.000	0.000	0.000	0.000
295	A	371	LYS	1	0.892	0.949	46.716	6.049	6.049	0.000	0.000	0.000	0.000
296	A	372	MET	0	-0.039	-0.009	48.477	0.069	0.069	0.000	0.000	0.000	0.000
297	A	373	PHE	0	-0.005	-0.017	47.607	0.068	0.068	0.000	0.000	0.000	0.000
298	A	374	PHE	0	0.030	0.032	44.407	0.022	0.022	0.000	0.000	0.000	0.000
299	A	375	LEU	0	-0.011	-0.019	48.580	0.030	0.030	0.000	0.000	0.000	0.000
300	A	376	SER	0	0.032	0.008	51.886	0.106	0.106	0.000	0.000	0.000	0.000
301	A	377	ASP	-1	-0.918	-0.944	48.701	-5.869	-5.869	0.000	0.000	0.000	0.000
302	A	378	LYS	1	0.852	0.928	48.396	6.020	6.020	0.000	0.000	0.000	0.000
303	A	379	ILE	0	-0.042	-0.015	52.320	0.061	0.061	0.000	0.000	0.000	0.000
304	A	380	ASN	0	0.011	0.005	53.923	0.163	0.163	0.000	0.000	0.000	0.000
305	A	381	ALA	0	0.007	0.009	52.847	0.060	0.060	0.000	0.000	0.000	0.000
306	A	382	PHE	0	0.032	0.020	54.922	0.063	0.063	0.000	0.000	0.000	0.000
307	A	383	ASN	0	0.031	-0.004	57.353	0.103	0.103	0.000	0.000	0.000	0.000
308	A	384	GLN	0	-0.033	-0.003	56.251	0.161	0.161	0.000	0.000	0.000	0.000
309	A	385	ASP	-1	-0.876	-0.946	56.371	-5.319	-5.319	0.000	0.000	0.000	0.000
310	A	386	ILE	0	-0.073	-0.038	59.490	0.085	0.085	0.000	0.000	0.000	0.000
311	A	387	THR	0	0.014	0.003	62.061	0.100	0.100	0.000	0.000	0.000	0.000
312	A	388	ALA	0	0.010	0.006	61.198	0.068	0.068	0.000	0.000	0.000	0.000
313	A	389	LEU	0	-0.027	-0.007	63.285	0.076	0.076	0.000	0.000	0.000	0.000
314	A	390	MET	0	-0.123	-0.036	65.794	0.057	0.057	0.000	0.000	0.000	0.000
315	A	391	GLN	0	-0.040	-0.012	65.354	0.112	0.112	0.000	0.000	0.000	0.000
316	A	392	GLY	0	-0.035	-0.006	67.603	0.025	0.025	0.000	0.000	0.000	0.000
317	A	393	GLU	-1	-0.947	-0.987	63.204	-4.804	-4.804	0.000	0.000	0.000	0.000
318	A	394	GLU	-1	-0.857	-0.936	61.237	-4.835	-4.835	0.000	0.000	0.000	0.000
319	A	395	THR	0	-0.049	-0.027	56.590	0.062	0.062	0.000	0.000	0.000	0.000
320	A	396	VAL	0	0.000	-0.016	59.951	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	397	GLY	0	0.005	0.005	60.339	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	398	GLU	-1	-0.975	-0.993	59.497	-5.174	-5.174	0.000	0.000	0.000	0.000
323	A	399	GLU	-1	-0.952	-0.967	63.078	-4.547	-4.547	0.000	0.000	0.000	0.000
324	A	400	ASP	-1	-0.961	-0.958	64.001	-4.749	-4.749	0.000	0.000	0.000	0.000
325	A	401	ILE	0	-0.046	-0.039	66.432	0.023	0.023	0.000	0.000	0.000	0.000
326	A	402	ARG	1	0.891	0.956	63.042	4.823	4.823	0.000	0.000	0.000	0.000
327	A	403	LEU	0	0.023	0.006	67.310	0.082	0.082	0.000	0.000	0.000	0.000
328	A	404	PHE	0	0.071	0.035	69.256	0.078	0.078	0.000	0.000	0.000	0.000
329	A	405	THR	0	-0.020	-0.018	70.878	0.085	0.085	0.000	0.000	0.000	0.000
330	A	406	ARG	1	0.965	0.991	69.010	4.500	4.500	0.000	0.000	0.000	0.000
331	A	407	LEU	0	0.055	0.020	73.146	0.058	0.058	0.000	0.000	0.000	0.000
332	A	408	ARG	1	0.924	0.972	74.094	4.220	4.220	0.000	0.000	0.000	0.000
333	A	409	HIS	0	0.002	-0.007	74.608	0.094	0.094	0.000	0.000	0.000	0.000
334	A	410	GLU	-1	-0.867	-0.931	77.170	-3.933	-3.933	0.000	0.000	0.000	0.000
335	A	411	PHE	0	0.035	0.002	78.087	0.063	0.063	0.000	0.000	0.000	0.000
336	A	412	HIS	0	-0.052	-0.011	81.016	0.043	0.043	0.000	0.000	0.000	0.000
337	A	413	LYS	1	0.932	0.973	78.834	4.016	4.016	0.000	0.000	0.000	0.000
338	A	414	TRP	0	0.040	0.019	83.907	0.050	0.050	0.000	0.000	0.000	0.000
339	A	415	SER	0	-0.048	-0.036	85.666	0.048	0.048	0.000	0.000	0.000	0.000
340	A	416	THR	0	0.014	0.004	86.858	0.050	0.050	0.000	0.000	0.000	0.000
341	A	417	ILE	0	-0.004	0.013	87.524	0.046	0.046	0.000	0.000	0.000	0.000
342	A	418	ILE	0	-0.019	-0.010	89.741	0.051	0.051	0.000	0.000	0.000	0.000
343	A	419	GLU	-1	-0.921	-0.962	91.660	-3.303	-3.303	0.000	0.000	0.000	0.000
344	A	420	ASN	0	-0.021	-0.023	91.811	0.046	0.046	0.000	0.000	0.000	0.000
345	A	421	ASN	0	-0.038	-0.025	94.280	0.056	0.056	0.000	0.000	0.000	0.000
346	A	422	PHE	0	0.017	-0.010	95.976	0.053	0.053	0.000	0.000	0.000	0.000
347	A	423	GLN	0	-0.018	-0.007	97.372	0.041	0.041	0.000	0.000	0.000	0.000
348	A	424	GLU	-1	-0.921	-0.960	96.701	-3.236	-3.236	0.000	0.000	0.000	0.000
349	A	425	GLY	0	0.021	0.008	100.269	0.043	0.043	0.000	0.000	0.000	0.000
350	A	426	HIS	0	0.002	0.001	102.027	0.041	0.041	0.000	0.000	0.000	0.000
351	A	427	LYS	1	0.949	0.956	103.513	3.084	3.084	0.000	0.000	0.000	0.000
352	A	428	ILE	0	-0.086	-0.044	102.465	0.047	0.047	0.000	0.000	0.000	0.000
353	A	429	LEU	0	-0.013	0.002	106.098	0.037	0.037	0.000	0.000	0.000	0.000
354	A	430	SER	0	0.067	0.020	108.018	0.041	0.041	0.000	0.000	0.000	0.000
355	A	431	ARG	1	0.907	0.960	105.824	2.993	2.993	0.000	0.000	0.000	0.000
356	A	432	LYS	1	0.886	0.937	108.940	2.920	2.920	0.000	0.000	0.000	0.000
357	A	433	ILE	0	0.038	0.032	110.993	0.025	0.025	0.000	0.000	0.000	0.000
358	A	434	GLN	0	-0.027	0.003	114.249	0.021	0.021	0.000	0.000	0.000	0.000
359	A	435	LYS	1	0.896	0.966	115.187	2.706	2.706	0.000	0.000	0.000	0.000
360	A	436	PHE	0	0.004	0.001	117.074	0.010	0.010	0.000	0.000	0.000	0.000
361	A	451	TYR	0	0.100	0.032	109.253	0.013	0.013	0.000	0.000	0.000	0.000
362	A	452	ARG	1	1.059	1.021	111.701	2.730	2.730	0.000	0.000	0.000	0.000
363	A	453	THR	0	-0.024	0.002	110.892	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	454	PHE	0	-0.026	-0.029	110.276	-0.019	-0.019	0.000	0.000	0.000	0.000
365	A	455	GLU	-1	-0.863	-0.927	106.856	-2.945	-2.945	0.000	0.000	0.000	0.000
366	A	456	THR	0	-0.022	-0.026	106.049	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	457	ILE	0	-0.064	-0.032	105.220	-0.025	-0.025	0.000	0.000	0.000	0.000
368	A	458	VAL	0	0.036	0.019	102.138	-0.025	-0.025	0.000	0.000	0.000	0.000
369	A	459	LYS	1	0.950	0.986	101.620	2.974	2.974	0.000	0.000	0.000	0.000
370	A	460	GLN	0	-0.058	-0.028	100.479	-0.032	-0.032	0.000	0.000	0.000	0.000
371	A	461	GLN	0	-0.013	-0.005	99.759	-0.047	-0.047	0.000	0.000	0.000	0.000
372	A	462	ILE	0	0.039	0.054	96.146	-0.033	-0.033	0.000	0.000	0.000	0.000
373	A	463	LYS	1	0.990	0.969	95.891	3.100	3.100	0.000	0.000	0.000	0.000
374	A	464	ALA	0	-0.035	0.001	95.321	-0.027	-0.027	0.000	0.000	0.000	0.000
375	A	465	LEU	0	-0.004	-0.009	91.751	-0.032	-0.032	0.000	0.000	0.000	0.000
376	A	466	GLU	-1	-0.889	-0.943	90.722	-3.406	-3.406	0.000	0.000	0.000	0.000
377	A	467	GLU	-1	-0.852	-0.949	89.242	-3.525	-3.525	0.000	0.000	0.000	0.000
378	A	468	PRO	0	-0.034	0.001	87.751	-0.046	-0.046	0.000	0.000	0.000	0.000
379	A	469	ALA	0	-0.017	-0.005	86.118	-0.051	-0.051	0.000	0.000	0.000	0.000
380	A	470	VAL	0	0.007	0.002	84.844	-0.053	-0.053	0.000	0.000	0.000	0.000
381	A	471	ASP	-1	-0.896	-0.949	83.506	-3.696	-3.696	0.000	0.000	0.000	0.000
382	A	472	MET	0	-0.030	-0.001	81.280	-0.069	-0.069	0.000	0.000	0.000	0.000
383	A	473	LEU	0	0.003	-0.002	79.841	-0.061	-0.061	0.000	0.000	0.000	0.000
384	A	474	HIS	1	0.847	0.902	78.808	3.759	3.759	0.000	0.000	0.000	0.000
385	A	475	THR	0	-0.008	0.006	77.528	-0.064	-0.064	0.000	0.000	0.000	0.000
386	A	476	VAL	0	0.002	-0.020	75.122	-0.067	-0.067	0.000	0.000	0.000	0.000
387	A	477	THR	0	-0.028	-0.007	74.292	-0.083	-0.083	0.000	0.000	0.000	0.000
388	A	478	ASP	-1	-0.894	-0.937	72.787	-4.192	-4.192	0.000	0.000	0.000	0.000
389	A	479	MET	0	-0.085	-0.049	71.407	-0.082	-0.082	0.000	0.000	0.000	0.000
390	A	480	VAL	0	0.026	0.019	69.411	-0.080	-0.080	0.000	0.000	0.000	0.000
391	A	481	ARG	1	0.901	0.971	68.117	4.250	4.250	0.000	0.000	0.000	0.000
392	A	482	LEU	0	-0.050	-0.030	67.010	-0.071	-0.071	0.000	0.000	0.000	0.000
393	A	483	ALA	0	0.031	0.026	65.249	-0.079	-0.079	0.000	0.000	0.000	0.000
394	A	484	PHE	0	-0.013	-0.014	63.697	-0.085	-0.085	0.000	0.000	0.000	0.000
395	A	485	THR	0	-0.014	-0.024	62.674	-0.083	-0.083	0.000	0.000	0.000	0.000
396	A	486	ASP	-1	-0.898	-0.950	61.058	-4.995	-4.995	0.000	0.000	0.000	0.000
397	A	487	VAL	0	-0.034	-0.007	58.561	-0.110	-0.110	0.000	0.000	0.000	0.000
398	A	488	SER	0	-0.012	-0.005	57.780	-0.113	-0.113	0.000	0.000	0.000	0.000
399	A	489	ILE	0	0.003	0.000	56.320	-0.075	-0.075	0.000	0.000	0.000	0.000
400	A	490	LYS	1	0.937	0.971	54.534	5.127	5.127	0.000	0.000	0.000	0.000
401	A	491	ASN	0	-0.016	0.004	52.981	-0.169	-0.169	0.000	0.000	0.000	0.000
402	A	492	PHE	0	-0.060	-0.046	52.435	-0.097	-0.097	0.000	0.000	0.000	0.000
403	A	493	GLU	-1	-0.906	-0.948	52.082	-5.619	-5.619	0.000	0.000	0.000	0.000
404	A	494	GLU	-1	-0.905	-0.946	47.297	-6.277	-6.277	0.000	0.000	0.000	0.000
405	A	495	PHE	0	0.024	0.019	46.796	-0.043	-0.043	0.000	0.000	0.000	0.000
406	A	496	PHE	0	0.081	0.037	50.984	0.140	0.140	0.000	0.000	0.000	0.000
407	A	497	ASN	0	-0.031	-0.027	54.587	0.166	0.166	0.000	0.000	0.000	0.000
408	A	498	LEU	0	0.032	0.051	53.199	0.111	0.111	0.000	0.000	0.000	0.000
409	A	499	HIS	0	-0.010	-0.021	56.117	0.124	0.124	0.000	0.000	0.000	0.000
410	A	500	ARG	1	0.910	0.954	57.931	5.159	5.159	0.000	0.000	0.000	0.000
411	A	501	THR	0	-0.015	-0.041	59.303	0.109	0.109	0.000	0.000	0.000	0.000
412	A	502	ALA	0	0.018	0.009	59.925	0.080	0.080	0.000	0.000	0.000	0.000
413	A	503	LYS	1	0.957	0.983	61.789	4.859	4.859	0.000	0.000	0.000	0.000
414	A	504	SER	0	-0.024	-0.006	63.915	0.068	0.068	0.000	0.000	0.000	0.000
415	A	505	LYS	1	0.982	0.995	63.612	4.695	4.695	0.000	0.000	0.000	0.000
416	A	506	ILE	0	0.029	0.019	63.570	0.066	0.066	0.000	0.000	0.000	0.000
417	A	507	GLU	-1	-0.861	-0.920	67.383	-4.296	-4.296	0.000	0.000	0.000	0.000
418	A	508	ASP	-1	-0.933	-0.959	69.588	-4.249	-4.249	0.000	0.000	0.000	0.000
419	A	509	ILE	0	-0.063	-0.036	68.486	0.061	0.061	0.000	0.000	0.000	0.000
420	A	510	ARG	1	0.912	0.981	71.635	4.194	4.194	0.000	0.000	0.000	0.000
421	A	511	ALA	0	-0.022	-0.014	73.416	0.064	0.064	0.000	0.000	0.000	0.000
422	A	512	GLU	-1	-0.948	-0.971	75.246	-3.876	-3.876	0.000	0.000	0.000	0.000
423	A	513	GLN	0	0.033	-0.004	74.188	0.081	0.081	0.000	0.000	0.000	0.000
424	A	514	GLU	-1	-0.791	-0.914	76.978	-3.909	-3.909	0.000	0.000	0.000	0.000
425	A	515	ARG	1	0.892	0.953	78.549	3.906	3.906	0.000	0.000	0.000	0.000
426	A	516	GLU	-1	-0.892	-0.933	80.334	-3.650	-3.650	0.000	0.000	0.000	0.000
427	A	517	GLY	0	0.029	0.005	80.944	0.044	0.044	0.000	0.000	0.000	0.000
428	A	518	GLU	-1	-0.859	-0.937	82.264	-3.598	-3.598	0.000	0.000	0.000	0.000
429	A	519	LYS	1	0.858	0.934	84.248	3.702	3.702	0.000	0.000	0.000	0.000
430	A	520	LEU	0	0.006	0.005	84.684	0.047	0.047	0.000	0.000	0.000	0.000
431	A	521	ILE	0	0.006	0.009	83.801	0.039	0.039	0.000	0.000	0.000	0.000
432	A	522	ARG	1	0.829	0.905	87.791	3.534	3.534	0.000	0.000	0.000	0.000
433	A	523	LEU	0	-0.040	-0.027	89.814	0.048	0.048	0.000	0.000	0.000	0.000
434	A	524	HIS	0	0.018	0.015	89.382	0.054	0.054	0.000	0.000	0.000	0.000
435	A	525	PHE	0	-0.029	-0.021	90.245	0.033	0.033	0.000	0.000	0.000	0.000
436	A	526	GLN	0	-0.124	-0.060	94.225	0.073	0.073	0.000	0.000	0.000	0.000
437	A	527	ASP	-1	-0.925	-0.956	93.361	-3.286	-3.286	0.000	0.000	0.000	0.000
438	A	528	GLU	-1	-0.905	-0.962	95.569	-3.226	-3.226	0.000	0.000	0.000	0.000
439	A	529	GLN	0	-0.125	-0.049	98.157	0.035	0.035	0.000	0.000	0.000	0.000
440	A	530	ILE	0	-0.043	-0.011	98.978	0.024	0.024	0.000	0.000	0.000	0.000
441	A	575	GLU	-1	-0.953	-0.988	112.567	-2.815	-2.815	0.000	0.000	0.000	0.000
442	A	576	GLU	-1	-0.867	-0.945	112.722	-2.754	-2.754	0.000	0.000	0.000	0.000
443	A	577	ILE	0	-0.020	-0.014	112.057	-0.021	-0.021	0.000	0.000	0.000	0.000
444	A	578	PHE	0	-0.033	-0.021	107.483	-0.025	-0.025	0.000	0.000	0.000	0.000
445	A	579	GLN	0	0.103	0.041	107.525	-0.015	-0.015	0.000	0.000	0.000	0.000
446	A	580	HIS	0	0.036	0.039	106.894	-0.024	-0.024	0.000	0.000	0.000	0.000
447	A	581	LEU	0	-0.044	-0.022	106.307	-0.025	-0.025	0.000	0.000	0.000	0.000
448	A	582	MET	0	0.015	0.009	102.542	-0.028	-0.028	0.000	0.000	0.000	0.000
449	A	583	ALA	0	-0.020	-0.008	102.587	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	584	TYR	0	0.002	0.003	101.669	-0.029	-0.029	0.000	0.000	0.000	0.000
451	A	585	HIS	0	0.001	0.000	98.217	-0.025	-0.025	0.000	0.000	0.000	0.000
452	A	586	GLN	0	0.016	0.012	97.326	-0.034	-0.034	0.000	0.000	0.000	0.000
453	A	587	GLU	-1	-0.980	-0.986	96.707	-3.195	-3.195	0.000	0.000	0.000	0.000
454	A	588	ALA	0	0.009	0.007	95.893	-0.042	-0.042	0.000	0.000	0.000	0.000
455	A	589	SER	0	0.026	0.009	94.346	-0.040	-0.040	0.000	0.000	0.000	0.000
456	A	590	LYS	1	0.968	0.985	90.307	3.396	3.396	0.000	0.000	0.000	0.000
457	A	591	ARG	1	0.935	0.980	90.980	3.219	3.219	0.000	0.000	0.000	0.000
458	A	592	ILE	0	0.072	0.031	90.251	-0.051	-0.051	0.000	0.000	0.000	0.000
459	A	593	SER	0	-0.077	-0.068	87.684	-0.044	-0.044	0.000	0.000	0.000	0.000
460	A	594	SER	0	-0.078	-0.012	86.555	-0.063	-0.063	0.000	0.000	0.000	0.000
461	A	595	HIS	0	0.057	0.012	85.314	-0.043	-0.043	0.000	0.000	0.000	0.000
462	A	596	ILE	0	0.055	0.047	84.785	-0.039	-0.039	0.000	0.000	0.000	0.000
463	A	597	PRO	0	0.011	0.003	81.656	-0.041	-0.041	0.000	0.000	0.000	0.000
464	A	598	LEU	0	-0.022	-0.004	80.676	-0.057	-0.057	0.000	0.000	0.000	0.000
465	A	599	ILE	0	0.040	0.025	80.441	-0.046	-0.046	0.000	0.000	0.000	0.000
466	A	600	ILE	0	0.022	0.024	78.217	-0.044	-0.044	0.000	0.000	0.000	0.000
467	A	601	GLN	0	-0.022	-0.025	74.518	-0.108	-0.108	0.000	0.000	0.000	0.000
468	A	602	PHE	0	-0.021	-0.009	75.832	-0.059	-0.059	0.000	0.000	0.000	0.000
469	A	603	PHE	0	0.022	0.003	76.202	-0.040	-0.040	0.000	0.000	0.000	0.000
470	A	604	MET	0	-0.032	0.006	74.782	-0.036	-0.036	0.000	0.000	0.000	0.000
471	A	605	LEU	0	0.017	0.013	69.686	-0.057	-0.057	0.000	0.000	0.000	0.000
472	A	606	GLN	0	-0.031	-0.021	71.166	-0.041	-0.041	0.000	0.000	0.000	0.000
473	A	607	THR	0	0.030	0.016	71.549	-0.049	-0.049	0.000	0.000	0.000	0.000
474	A	608	TYR	0	-0.092	-0.087	69.806	-0.046	-0.046	0.000	0.000	0.000	0.000
475	A	609	GLY	0	0.073	0.021	67.671	-0.048	-0.048	0.000	0.000	0.000	0.000
476	A	610	GLN	0	-0.012	-0.018	67.150	-0.042	-0.042	0.000	0.000	0.000	0.000
477	A	611	GLN	0	0.003	0.008	67.674	-0.060	-0.060	0.000	0.000	0.000	0.000
478	A	612	LEU	0	0.008	0.016	64.258	-0.033	-0.033	0.000	0.000	0.000	0.000
479	A	613	GLN	0	0.032	0.010	63.160	-0.115	-0.115	0.000	0.000	0.000	0.000
480	A	614	SER	0	-0.051	-0.021	63.169	-0.052	-0.052	0.000	0.000	0.000	0.000
481	A	615	ALA	0	-0.007	-0.010	64.453	-0.037	-0.037	0.000	0.000	0.000	0.000
482	A	616	MET	0	-0.060	-0.028	58.776	-0.024	-0.024	0.000	0.000	0.000	0.000
483	A	617	SER	0	0.040	0.004	59.664	-0.092	-0.092	0.000	0.000	0.000	0.000
484	A	618	GLN	0	-0.004	0.012	60.235	-0.023	-0.023	0.000	0.000	0.000	0.000
485	A	619	LEU	0	-0.026	-0.011	58.345	-0.009	-0.009	0.000	0.000	0.000	0.000
486	A	620	SER	0	-0.010	-0.005	56.243	-0.042	-0.042	0.000	0.000	0.000	0.000
487	A	621	GLN	0	-0.016	0.035	56.985	-0.051	-0.051	0.000	0.000	0.000	0.000
488	A	622	ASP	-1	-0.901	-0.939	59.342	-4.788	-4.788	0.000	0.000	0.000	0.000
489	A	623	LYS	1	0.925	0.948	53.592	5.362	5.362	0.000	0.000	0.000	0.000
490	A	624	ASP	-1	-0.917	-0.943	54.834	-5.245	-5.245	0.000	0.000	0.000	0.000
491	A	625	THR	0	-0.046	-0.025	56.813	0.010	0.010	0.000	0.000	0.000	0.000
492	A	626	TYR	0	-0.064	-0.076	51.717	-0.076	-0.076	0.000	0.000	0.000	0.000
493	A	627	SER	0	0.000	-0.009	50.819	-0.115	-0.115	0.000	0.000	0.000	0.000
494	A	628	TRP	0	-0.025	-0.013	51.583	-0.083	-0.083	0.000	0.000	0.000	0.000
495	A	629	LEU	0	0.029	0.010	53.517	-0.046	-0.046	0.000	0.000	0.000	0.000
496	A	630	LEU	0	-0.010	-0.004	48.522	-0.024	-0.024	0.000	0.000	0.000	0.000
497	A	631	LYS	1	0.865	0.947	48.915	5.422	5.422	0.000	0.000	0.000	0.000
498	A	632	GLU	-1	-0.818	-0.886	43.952	-6.507	-6.507	0.000	0.000	0.000	0.000
499	A	633	ARG	1	0.880	0.945	47.631	5.978	5.978	0.000	0.000	0.000	0.000
500	A	634	SER	0	0.042	-0.007	45.434	-0.056	-0.056	0.000	0.000	0.000	0.000
501	A	635	ASP	-1	-0.921	-0.939	43.791	-6.796	-6.796	0.000	0.000	0.000	0.000
502	A	636	THR	0	-0.004	-0.025	42.456	-0.196	-0.196	0.000	0.000	0.000	0.000
503	A	637	SER	0	-0.020	0.011	41.294	-0.224	-0.224	0.000	0.000	0.000	0.000
504	A	638	ASP	-1	-0.898	-0.960	39.789	-7.144	-7.144	0.000	0.000	0.000	0.000
505	A	639	LYS	1	0.899	0.948	37.978	6.828	6.828	0.000	0.000	0.000	0.000
506	A	640	ARG	1	0.891	0.931	36.565	6.789	6.789	0.000	0.000	0.000	0.000
507	A	641	LYS	1	0.986	1.001	35.172	7.554	7.554	0.000	0.000	0.000	0.000
508	A	642	PHE	0	0.014	0.001	33.371	-0.231	-0.231	0.000	0.000	0.000	0.000
509	A	643	LEU	0	0.005	0.008	31.657	-0.360	-0.360	0.000	0.000	0.000	0.000
510	A	644	LYS	1	0.928	0.964	30.594	7.732	7.732	0.000	0.000	0.000	0.000
511	A	645	GLU	-1	-0.926	-0.945	28.744	-9.226	-9.226	0.000	0.000	0.000	0.000
512	A	646	ARG	1	0.787	0.863	27.300	9.224	9.224	0.000	0.000	0.000	0.000
513	A	647	LEU	0	0.026	0.017	25.919	-0.434	-0.434	0.000	0.000	0.000	0.000
514	A	648	ALA	0	-0.006	0.024	25.529	-0.363	-0.363	0.000	0.000	0.000	0.000
515	A	649	ARG	1	0.943	0.958	22.817	10.030	10.030	0.000	0.000	0.000	0.000
516	A	650	LEU	0	0.025	0.017	21.226	-0.638	-0.638	0.000	0.000	0.000	0.000
517	A	651	THR	0	-0.041	-0.046	20.880	-0.525	-0.525	0.000	0.000	0.000	0.000
518	A	652	GLN	0	-0.041	-0.024	19.371	-0.090	-0.090	0.000	0.000	0.000	0.000
519	A	653	ALA	0	0.043	0.031	16.787	-0.600	-0.600	0.000	0.000	0.000	0.000
520	A	654	ARG	1	0.911	0.971	15.820	11.118	11.118	0.000	0.000	0.000	0.000
521	A	655	ARG	1	0.923	0.985	16.278	11.446	11.446	0.000	0.000	0.000	0.000
522	A	656	ARG	1	0.968	0.970	11.864	14.954	14.954	0.000	0.000	0.000	0.000
523	A	657	LEU	0	0.005	0.002	11.779	-0.896	-0.896	0.000	0.000	0.000	0.000
524	A	658	ALA	0	-0.004	-0.011	11.739	-0.981	-0.981	0.000	0.000	0.000	0.000
525	A	659	GLN	0	-0.069	-0.045	12.265	0.363	0.363	0.000	0.000	0.000	0.000
526	A	660	PHE	0	-0.042	-0.009	4.117	-0.887	-0.754	-0.001	-0.020	-0.113	0.000
527	A	661	PRO	0	0.001	0.025	7.178	-2.421	-2.421	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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