FMO DATABASE

FMODB ID: ZNV6N

Calculation Name: 1QS1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QS1

Chain ID: A

ChEMBL ID:

UniProt ID: Q844J9

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	OptHSide
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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7096358.702371
FMO2-HF: Nuclear repulsion	6936603.946537
FMO2-HF: Total energy	-159754.755834
FMO2-MP2: Total energy	-160222.285618

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:60:THR)

Summations of interaction energy for fragment #1(A:60:THR)

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.
2.806	4.847	-0.014	-1.025	-1.002	0.006

Interaction energy analysis for fragmet #1(A:60:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.001

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	62	LYS	1	0.814	0.904	3.800	0.571	2.612	-0.014	-1.025	-1.002	0.006
4	A	63	VAL	0	-0.017	-0.016	5.416	0.866	0.866	0.000	0.000	0.000	0.000
5	A	64	GLU	-1	-0.879	-0.921	7.379	-1.076	-1.076	0.000	0.000	0.000	0.000
6	A	65	ASP	-1	-0.694	-0.850	9.949	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	66	PHE	0	-0.017	0.000	11.659	0.058	0.058	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.866	0.926	10.647	0.090	0.090	0.000	0.000	0.000	0.000
9	A	68	GLU	-1	-0.859	-0.935	15.866	0.006	0.006	0.000	0.000	0.000	0.000
10	A	69	ASP	-1	-0.887	-0.925	18.660	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	70	LYS	1	0.884	0.909	20.153	0.077	0.077	0.000	0.000	0.000	0.000
12	A	71	GLU	-1	-0.835	-0.902	22.590	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	72	LYS	1	1.008	1.010	15.652	0.355	0.355	0.000	0.000	0.000	0.000
14	A	73	ALA	0	-0.009	-0.002	18.844	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	74	LYS	1	0.957	0.978	19.771	0.146	0.146	0.000	0.000	0.000	0.000
16	A	75	GLU	-1	-0.957	-0.970	21.928	-0.276	-0.276	0.000	0.000	0.000	0.000
17	A	76	TRP	0	0.038	0.005	14.994	0.012	0.012	0.000	0.000	0.000	0.000
18	A	77	GLY	0	0.017	-0.008	20.015	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	78	LYS	1	0.866	0.921	21.812	0.254	0.254	0.000	0.000	0.000	0.000
20	A	79	GLU	-1	-0.820	-0.897	22.119	-0.284	-0.284	0.000	0.000	0.000	0.000
21	A	80	LYS	1	0.861	0.940	17.012	0.670	0.670	0.000	0.000	0.000	0.000
22	A	81	GLU	-1	-0.882	-0.914	21.847	-0.225	-0.225	0.000	0.000	0.000	0.000
23	A	82	LYS	1	0.798	0.877	24.946	0.304	0.304	0.000	0.000	0.000	0.000
24	A	83	GLU	-1	-0.847	-0.892	20.699	-0.537	-0.537	0.000	0.000	0.000	0.000
25	A	84	TRP	0	-0.042	-0.011	24.898	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	85	LYS	1	0.909	0.957	25.942	0.322	0.322	0.000	0.000	0.000	0.000
27	A	86	LEU	0	0.017	0.022	28.523	0.013	0.013	0.000	0.000	0.000	0.000
28	A	87	THR	0	0.007	-0.009	31.311	0.005	0.005	0.000	0.000	0.000	0.000
29	A	88	ALA	0	0.031	-0.001	34.539	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	89	THR	0	0.015	0.002	36.716	0.004	0.004	0.000	0.000	0.000	0.000
31	A	90	GLU	-1	-0.740	-0.858	32.912	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	91	LYS	1	0.868	0.913	30.062	0.216	0.216	0.000	0.000	0.000	0.000
33	A	92	GLY	0	0.015	0.017	33.353	0.003	0.003	0.000	0.000	0.000	0.000
34	A	93	LYS	1	0.848	0.919	35.575	0.116	0.116	0.000	0.000	0.000	0.000
35	A	94	MET	0	0.021	0.018	28.123	0.008	0.008	0.000	0.000	0.000	0.000
36	A	95	ASN	0	-0.009	-0.017	31.591	0.003	0.003	0.000	0.000	0.000	0.000
37	A	96	ASN	0	0.029	0.016	33.291	0.010	0.010	0.000	0.000	0.000	0.000
38	A	97	PHE	0	0.003	0.009	30.260	0.008	0.008	0.000	0.000	0.000	0.000
39	A	98	LEU	0	-0.041	-0.023	27.926	0.006	0.006	0.000	0.000	0.000	0.000
40	A	99	ASP	-1	-0.850	-0.926	31.850	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	100	ASN	0	-0.073	-0.040	34.923	0.006	0.006	0.000	0.000	0.000	0.000
42	A	101	LYS	1	0.949	0.987	36.670	0.093	0.093	0.000	0.000	0.000	0.000
43	A	102	ASN	0	-0.050	-0.046	39.690	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	103	ASP	-1	-0.790	-0.865	39.541	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	104	ILE	0	-0.002	0.014	36.251	0.001	0.001	0.000	0.000	0.000	0.000
46	A	105	LYS	1	0.819	0.914	29.130	0.106	0.106	0.000	0.000	0.000	0.000
47	A	106	THR	0	-0.070	-0.053	34.818	0.001	0.001	0.000	0.000	0.000	0.000
48	A	107	ASN	0	0.009	-0.001	37.082	0.007	0.007	0.000	0.000	0.000	0.000
49	A	108	TYR	0	0.015	0.028	30.673	0.000	0.000	0.000	0.000	0.000	0.000
50	A	109	LYS	1	0.862	0.926	32.168	0.027	0.027	0.000	0.000	0.000	0.000
51	A	110	GLU	-1	-0.795	-0.897	34.847	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	111	ILE	0	0.003	0.018	37.362	0.001	0.001	0.000	0.000	0.000	0.000
53	A	112	THR	0	-0.031	-0.018	32.757	0.000	0.000	0.000	0.000	0.000	0.000
54	A	113	PHE	0	-0.025	0.006	33.065	0.001	0.001	0.000	0.000	0.000	0.000
55	A	114	SER	0	-0.024	-0.039	38.171	0.007	0.007	0.000	0.000	0.000	0.000
56	A	115	MET	0	-0.073	-0.022	41.460	0.000	0.000	0.000	0.000	0.000	0.000
57	A	116	ALA	0	0.077	0.029	43.822	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	117	GLY	0	0.019	0.008	44.740	0.003	0.003	0.000	0.000	0.000	0.000
59	A	118	SER	0	-0.093	-0.048	43.832	0.002	0.002	0.000	0.000	0.000	0.000
60	A	119	PHE	0	-0.024	-0.005	42.057	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	120	GLU	-1	-0.805	-0.895	42.681	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	121	ASP	-1	-0.859	-0.914	43.678	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	122	GLU	-1	-0.865	-0.949	39.544	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	123	ILE	0	-0.006	-0.007	38.416	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	124	LYS	1	0.756	0.854	38.815	0.063	0.063	0.000	0.000	0.000	0.000
66	A	125	ASP	-1	-0.833	-0.916	37.600	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	126	LEU	0	-0.023	-0.020	33.758	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	127	LYS	1	0.856	0.928	34.093	0.092	0.092	0.000	0.000	0.000	0.000
69	A	128	GLU	-1	-0.867	-0.932	34.655	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	129	ILE	0	-0.032	-0.033	30.433	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	130	ASP	-1	-0.850	-0.902	29.958	-0.167	-0.167	0.000	0.000	0.000	0.000
72	A	131	LYS	1	0.850	0.914	29.502	0.139	0.139	0.000	0.000	0.000	0.000
73	A	132	MET	0	-0.042	0.004	29.330	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	133	PHE	0	0.009	-0.007	23.814	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	134	ASP	-1	-0.860	-0.903	24.979	-0.237	-0.237	0.000	0.000	0.000	0.000
76	A	135	LYS	1	0.767	0.872	27.050	0.199	0.199	0.000	0.000	0.000	0.000
77	A	136	THR	0	-0.080	-0.020	21.818	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	137	ASN	0	0.007	-0.011	21.040	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	138	LEU	0	0.012	0.029	15.159	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	139	SER	0	-0.012	-0.039	16.981	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	140	ASN	0	-0.035	-0.033	12.731	0.003	0.003	0.000	0.000	0.000	0.000
82	A	141	SER	0	0.069	0.040	9.104	0.282	0.282	0.000	0.000	0.000	0.000
83	A	142	ILE	0	-0.046	-0.018	10.820	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	143	ILE	0	0.018	0.020	7.668	0.057	0.057	0.000	0.000	0.000	0.000
85	A	144	THR	0	-0.086	-0.026	11.616	0.052	0.052	0.000	0.000	0.000	0.000
86	A	145	TYR	0	-0.035	-0.061	13.340	0.080	0.080	0.000	0.000	0.000	0.000
87	A	146	LYS	1	0.888	0.925	17.837	0.101	0.101	0.000	0.000	0.000	0.000
88	A	147	ASN	0	-0.029	0.003	21.090	0.017	0.017	0.000	0.000	0.000	0.000
89	A	148	VAL	0	0.032	0.006	23.406	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	149	GLU	-1	-0.802	-0.882	25.760	0.028	0.028	0.000	0.000	0.000	0.000
91	A	150	PRO	0	0.035	0.024	26.843	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	151	THR	0	-0.001	-0.014	27.920	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	152	THR	0	-0.078	-0.057	27.387	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	153	ILE	0	-0.029	-0.021	22.939	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	154	GLY	0	0.007	-0.009	26.037	0.009	0.009	0.000	0.000	0.000	0.000
96	A	155	PHE	0	0.000	0.014	26.498	0.008	0.008	0.000	0.000	0.000	0.000
97	A	156	ASN	0	-0.068	-0.065	28.520	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	157	LYS	1	0.849	0.941	29.928	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	158	SER	0	-0.011	-0.005	31.828	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	159	LEU	0	0.034	0.015	26.172	0.007	0.007	0.000	0.000	0.000	0.000
101	A	160	THR	0	-0.034	-0.032	29.529	0.007	0.007	0.000	0.000	0.000	0.000
102	A	161	GLU	-1	-0.824	-0.891	31.659	0.077	0.077	0.000	0.000	0.000	0.000
103	A	162	GLY	0	0.017	0.017	34.291	0.003	0.003	0.000	0.000	0.000	0.000
104	A	163	ASN	0	-0.006	-0.025	31.331	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	164	THR	0	-0.013	-0.003	29.780	0.007	0.007	0.000	0.000	0.000	0.000
106	A	165	ILE	0	-0.041	-0.037	25.734	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	166	ASN	0	0.026	0.010	28.965	0.013	0.013	0.000	0.000	0.000	0.000
108	A	167	SER	0	0.008	-0.020	28.847	0.008	0.008	0.000	0.000	0.000	0.000
109	A	168	ASP	-1	-0.888	-0.940	28.517	0.129	0.129	0.000	0.000	0.000	0.000
110	A	169	ALA	0	0.018	0.017	28.937	0.003	0.003	0.000	0.000	0.000	0.000
111	A	170	MET	0	-0.034	-0.014	22.306	0.004	0.004	0.000	0.000	0.000	0.000
112	A	171	ALA	0	-0.014	0.007	24.375	0.012	0.012	0.000	0.000	0.000	0.000
113	A	172	GLN	0	0.060	0.023	25.687	0.001	0.001	0.000	0.000	0.000	0.000
114	A	173	PHE	0	-0.029	-0.018	20.971	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	174	LYS	1	0.893	0.930	19.022	-0.301	-0.301	0.000	0.000	0.000	0.000
116	A	175	GLU	-1	-0.894	-0.931	21.696	0.149	0.149	0.000	0.000	0.000	0.000
117	A	176	GLN	0	-0.004	0.004	24.253	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	177	PHE	0	-0.043	-0.038	20.341	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	178	LEU	0	-0.063	-0.033	15.521	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	179	ASP	-1	-0.881	-0.931	15.184	0.398	0.398	0.000	0.000	0.000	0.000
121	A	180	ARG	1	0.878	0.962	16.817	-0.156	-0.156	0.000	0.000	0.000	0.000
122	A	181	ASP	-1	-0.784	-0.878	17.871	0.033	0.033	0.000	0.000	0.000	0.000
123	A	182	ILE	0	-0.014	-0.001	19.401	0.000	0.000	0.000	0.000	0.000	0.000
124	A	183	LYS	1	0.865	0.923	21.212	0.074	0.074	0.000	0.000	0.000	0.000
125	A	184	PHE	0	0.015	-0.010	20.386	0.012	0.012	0.000	0.000	0.000	0.000
126	A	185	ASP	-1	-0.786	-0.895	25.332	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	186	SER	0	-0.024	-0.023	27.353	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	187	TYR	0	-0.020	0.012	25.364	0.003	0.003	0.000	0.000	0.000	0.000
129	A	188	LEU	0	0.005	0.015	19.339	0.012	0.012	0.000	0.000	0.000	0.000
130	A	189	ASP	-1	-0.781	-0.889	22.231	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	190	THR	0	-0.025	-0.011	17.833	0.024	0.024	0.000	0.000	0.000	0.000
132	A	191	HIS	0	-0.016	-0.033	20.234	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	192	LEU	0	-0.001	-0.009	17.479	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	193	THR	0	-0.016	-0.011	17.108	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	194	ALA	0	0.000	-0.001	17.958	0.011	0.011	0.000	0.000	0.000	0.000
136	A	195	GLN	0	-0.014	0.001	19.424	0.012	0.012	0.000	0.000	0.000	0.000
137	A	196	GLN	0	-0.033	-0.026	22.977	0.031	0.031	0.000	0.000	0.000	0.000
138	A	197	VAL	0	0.012	0.007	24.473	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	198	SER	0	-0.019	-0.029	26.923	0.005	0.005	0.000	0.000	0.000	0.000
140	A	199	SER	0	-0.007	-0.016	29.967	0.008	0.008	0.000	0.000	0.000	0.000
141	A	200	LYS	1	0.954	0.959	31.620	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	201	GLU	-1	-0.875	-0.889	27.020	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	202	ARG	1	0.808	0.885	26.280	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	203	VAL	0	0.024	0.027	21.528	0.019	0.019	0.000	0.000	0.000	0.000
145	A	204	ILE	0	-0.031	-0.019	18.330	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	205	LEU	0	0.001	0.007	17.835	0.026	0.026	0.000	0.000	0.000	0.000
147	A	206	LYS	1	0.857	0.919	10.402	-0.177	-0.177	0.000	0.000	0.000	0.000
148	A	207	VAL	0	0.034	0.007	13.227	0.035	0.035	0.000	0.000	0.000	0.000
149	A	208	THR	0	0.025	0.010	7.630	-0.124	-0.124	0.000	0.000	0.000	0.000
150	A	209	VAL	0	0.002	-0.003	10.837	0.053	0.053	0.000	0.000	0.000	0.000
151	A	210	PRO	0	0.037	0.015	9.318	-0.182	-0.182	0.000	0.000	0.000	0.000
152	A	211	SER	0	0.024	0.015	10.912	0.170	0.170	0.000	0.000	0.000	0.000
153	A	212	GLY	0	0.048	0.036	11.938	0.139	0.139	0.000	0.000	0.000	0.000
154	A	213	LYS	1	0.909	0.948	13.481	1.085	1.085	0.000	0.000	0.000	0.000
155	A	214	GLY	0	-0.013	0.004	13.617	0.097	0.097	0.000	0.000	0.000	0.000
156	A	215	SER	0	-0.043	-0.028	13.890	0.045	0.045	0.000	0.000	0.000	0.000
157	A	216	THR	0	0.025	-0.004	15.789	0.043	0.043	0.000	0.000	0.000	0.000
158	A	217	THR	0	-0.066	-0.031	16.464	0.068	0.068	0.000	0.000	0.000	0.000
159	A	218	PRO	0	-0.007	0.011	16.712	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	219	THR	0	-0.038	-0.047	14.249	0.076	0.076	0.000	0.000	0.000	0.000
161	A	220	LYS	1	0.888	0.956	17.291	0.238	0.238	0.000	0.000	0.000	0.000
162	A	221	ALA	0	0.000	-0.017	18.139	0.035	0.035	0.000	0.000	0.000	0.000
163	A	222	GLY	0	0.003	0.000	20.280	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	223	VAL	0	-0.029	-0.011	20.062	0.021	0.021	0.000	0.000	0.000	0.000
165	A	224	ILE	0	0.035	0.014	22.587	0.010	0.010	0.000	0.000	0.000	0.000
166	A	225	LEU	0	-0.044	-0.014	25.801	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	226	ASN	0	-0.019	-0.038	28.110	0.010	0.010	0.000	0.000	0.000	0.000
168	A	227	ASN	0	0.024	0.017	29.159	0.001	0.001	0.000	0.000	0.000	0.000
169	A	228	SER	0	-0.023	-0.009	31.023	0.003	0.003	0.000	0.000	0.000	0.000
170	A	229	GLU	-1	-0.820	-0.878	24.499	-0.157	-0.157	0.000	0.000	0.000	0.000
171	A	230	TYR	0	-0.024	-0.003	23.201	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	231	LYS	1	0.837	0.899	22.135	0.151	0.151	0.000	0.000	0.000	0.000
173	A	232	MET	0	-0.021	0.002	16.440	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	233	LEU	0	0.009	0.004	20.686	0.031	0.031	0.000	0.000	0.000	0.000
175	A	234	ILE	0	-0.017	-0.018	17.800	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	235	ASP	-1	-0.782	-0.903	21.305	-0.174	-0.174	0.000	0.000	0.000	0.000
177	A	236	ASN	0	0.019	-0.016	22.420	0.013	0.013	0.000	0.000	0.000	0.000
178	A	237	GLY	0	-0.045	0.003	23.066	0.021	0.021	0.000	0.000	0.000	0.000
179	A	238	TYR	0	0.004	-0.014	16.809	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	239	MET	0	-0.038	0.009	18.734	0.021	0.021	0.000	0.000	0.000	0.000
181	A	240	VAL	0	-0.028	-0.014	15.383	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	241	HIS	0	-0.039	-0.020	12.431	0.068	0.068	0.000	0.000	0.000	0.000
183	A	242	VAL	0	-0.025	-0.020	13.740	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	243	ASP	-1	-0.797	-0.894	9.849	0.270	0.270	0.000	0.000	0.000	0.000
185	A	244	LYS	1	0.859	0.913	11.573	-0.442	-0.442	0.000	0.000	0.000	0.000
186	A	245	VAL	0	0.035	0.025	13.502	-0.068	-0.068	0.000	0.000	0.000	0.000
187	A	246	SER	0	-0.068	-0.038	16.172	0.054	0.054	0.000	0.000	0.000	0.000
188	A	247	LYS	1	0.873	0.935	18.177	-0.182	-0.182	0.000	0.000	0.000	0.000
189	A	248	VAL	0	-0.035	-0.010	17.605	0.024	0.024	0.000	0.000	0.000	0.000
190	A	249	VAL	0	0.017	0.008	20.786	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	250	LYS	1	0.894	0.944	19.189	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	251	LYS	1	0.952	0.974	24.618	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	252	GLY	0	0.030	0.014	27.268	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	253	VAL	0	-0.016	-0.002	27.810	0.003	0.003	0.000	0.000	0.000	0.000
195	A	254	GLU	-1	-0.807	-0.879	25.429	0.137	0.137	0.000	0.000	0.000	0.000
196	A	255	CYS	0	-0.025	0.001	22.967	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	256	LEU	0	0.025	0.020	21.495	0.025	0.025	0.000	0.000	0.000	0.000
198	A	257	GLN	0	-0.064	-0.035	14.356	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	258	ILE	0	0.043	0.014	15.873	0.044	0.044	0.000	0.000	0.000	0.000
200	A	259	GLU	-1	-0.852	-0.904	11.016	0.327	0.327	0.000	0.000	0.000	0.000
201	A	260	GLY	0	0.079	0.036	12.256	0.071	0.071	0.000	0.000	0.000	0.000
202	A	261	THR	0	-0.047	-0.019	8.914	-0.179	-0.179	0.000	0.000	0.000	0.000
203	A	262	LEU	0	-0.041	-0.010	11.737	0.061	0.061	0.000	0.000	0.000	0.000
204	A	263	LYS	1	0.835	0.912	13.169	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	264	LYS	1	0.875	0.935	15.676	0.250	0.250	0.000	0.000	0.000	0.000
206	A	265	SER	0	-0.027	-0.040	18.352	0.028	0.028	0.000	0.000	0.000	0.000
207	A	266	LEU	0	-0.044	-0.002	21.915	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	267	ASP	-1	-0.729	-0.858	24.994	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	268	PHE	0	0.046	0.024	27.590	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	269	LYS	1	0.872	0.967	27.890	0.098	0.098	0.000	0.000	0.000	0.000
211	A	270	ASN	0	0.017	0.018	32.446	0.000	0.000	0.000	0.000	0.000	0.000
212	A	271	ASP	-1	-0.787	-0.911	34.500	-0.089	-0.089	0.000	0.000	0.000	0.000
213	A	272	ILE	0	0.007	0.013	34.430	0.002	0.002	0.000	0.000	0.000	0.000
214	A	273	ASN	0	-0.105	-0.077	33.682	0.009	0.009	0.000	0.000	0.000	0.000
215	A	274	ALA	0	-0.036	0.007	36.510	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	275	GLU	-1	-0.812	-0.894	32.356	-0.142	-0.142	0.000	0.000	0.000	0.000
217	A	276	ALA	0	-0.050	-0.027	33.042	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	277	HIS	0	0.075	0.042	34.114	0.001	0.001	0.000	0.000	0.000	0.000
219	A	278	SER	0	0.036	0.019	34.487	0.004	0.004	0.000	0.000	0.000	0.000
220	A	279	TRP	0	-0.031	-0.013	27.009	0.004	0.004	0.000	0.000	0.000	0.000
221	A	280	GLY	0	0.037	0.005	32.209	0.000	0.000	0.000	0.000	0.000	0.000
222	A	281	MET	0	-0.014	-0.001	34.233	0.005	0.005	0.000	0.000	0.000	0.000
223	A	282	LYS	1	0.946	0.979	29.290	0.155	0.155	0.000	0.000	0.000	0.000
224	A	283	ASN	0	-0.094	-0.055	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	284	TYR	0	0.001	-0.031	31.094	0.001	0.001	0.000	0.000	0.000	0.000
226	A	285	GLU	-1	-0.889	-0.935	35.304	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	286	GLU	-1	-0.970	-0.985	34.912	-0.078	-0.078	0.000	0.000	0.000	0.000
228	A	287	TRP	0	-0.036	-0.032	35.771	0.003	0.003	0.000	0.000	0.000	0.000
229	A	288	ALA	0	0.017	-0.003	37.751	0.005	0.005	0.000	0.000	0.000	0.000
230	A	289	LYS	1	0.836	0.914	40.147	0.064	0.064	0.000	0.000	0.000	0.000
231	A	290	ASP	-1	-0.842	-0.905	39.409	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	291	LEU	0	-0.110	-0.039	40.866	0.005	0.005	0.000	0.000	0.000	0.000
233	A	292	THR	0	-0.003	-0.005	43.242	0.000	0.000	0.000	0.000	0.000	0.000
234	A	293	ASP	-1	-0.858	-0.941	46.025	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	294	SER	0	0.045	0.026	48.755	0.000	0.000	0.000	0.000	0.000	0.000
236	A	295	GLN	0	0.017	0.013	41.714	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	296	ARG	1	0.781	0.854	45.903	0.034	0.034	0.000	0.000	0.000	0.000
238	A	297	GLU	-1	-0.889	-0.945	46.948	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	298	ALA	0	-0.045	-0.024	46.742	0.001	0.001	0.000	0.000	0.000	0.000
240	A	299	LEU	0	0.005	-0.014	41.859	0.001	0.001	0.000	0.000	0.000	0.000
241	A	300	ASP	-1	-0.811	-0.863	45.902	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	301	GLY	0	0.000	0.006	48.700	0.000	0.000	0.000	0.000	0.000	0.000
243	A	302	TYR	0	0.051	0.012	43.002	0.002	0.002	0.000	0.000	0.000	0.000
244	A	303	ALA	0	0.006	0.000	45.757	0.001	0.001	0.000	0.000	0.000	0.000
245	A	304	ARG	1	0.901	0.971	47.422	0.018	0.018	0.000	0.000	0.000	0.000
246	A	305	GLN	0	-0.121	-0.097	51.130	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	306	ASP	-1	-0.749	-0.848	50.201	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	307	TYR	0	-0.008	0.004	46.311	0.004	0.004	0.000	0.000	0.000	0.000
249	A	308	LYS	1	0.865	0.942	48.104	0.013	0.013	0.000	0.000	0.000	0.000
250	A	309	GLU	-1	-0.899	-0.954	50.465	0.004	0.004	0.000	0.000	0.000	0.000
251	A	310	ILE	0	0.044	0.022	46.242	0.002	0.002	0.000	0.000	0.000	0.000
252	A	311	ASN	0	-0.004	-0.015	44.271	0.004	0.004	0.000	0.000	0.000	0.000
253	A	312	ASN	0	-0.037	0.002	46.844	0.004	0.004	0.000	0.000	0.000	0.000
254	A	313	TYR	0	-0.053	-0.062	49.153	0.002	0.002	0.000	0.000	0.000	0.000
255	A	314	LEU	0	0.001	0.011	43.680	0.002	0.002	0.000	0.000	0.000	0.000
256	A	315	ARG	1	0.723	0.820	41.771	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	316	ASN	0	-0.065	-0.034	46.349	0.004	0.004	0.000	0.000	0.000	0.000
258	A	317	GLN	0	-0.058	-0.018	49.430	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	318	GLY	0	0.081	0.044	47.898	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	319	GLY	0	-0.066	-0.026	48.363	0.002	0.002	0.000	0.000	0.000	0.000
261	A	320	SER	0	-0.015	-0.008	49.149	0.001	0.001	0.000	0.000	0.000	0.000
262	A	321	GLY	0	0.026	0.012	52.875	0.000	0.000	0.000	0.000	0.000	0.000
263	A	322	ASN	0	0.024	-0.005	53.955	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	323	GLU	-1	-0.799	-0.896	53.606	0.009	0.009	0.000	0.000	0.000	0.000
265	A	324	LYS	1	0.835	0.919	53.403	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	325	LEU	0	0.047	0.029	50.922	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	326	ASP	-1	-0.821	-0.883	49.122	0.013	0.013	0.000	0.000	0.000	0.000
268	A	327	ALA	0	-0.026	-0.009	48.441	0.000	0.000	0.000	0.000	0.000	0.000
269	A	328	GLN	0	-0.044	-0.030	48.455	0.000	0.000	0.000	0.000	0.000	0.000
270	A	329	ILE	0	0.017	-0.008	44.531	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	330	LYS	1	0.809	0.903	43.618	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	331	ASN	0	-0.032	-0.032	43.577	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	332	ILE	0	0.007	0.008	41.721	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	333	SER	0	0.001	-0.039	39.763	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	334	ASP	-1	-0.878	-0.901	38.722	0.001	0.001	0.000	0.000	0.000	0.000
276	A	335	ALA	0	-0.006	-0.015	38.847	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	336	LEU	0	-0.039	-0.020	36.511	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	337	GLY	0	0.009	0.015	34.365	0.000	0.000	0.000	0.000	0.000	0.000
279	A	338	LYS	1	0.792	0.916	34.018	0.029	0.029	0.000	0.000	0.000	0.000
280	A	339	LYS	1	0.871	0.938	29.990	0.076	0.076	0.000	0.000	0.000	0.000
281	A	340	PRO	0	0.020	0.029	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	341	ILE	0	-0.001	0.009	26.560	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	342	PRO	0	-0.005	0.001	26.004	0.003	0.003	0.000	0.000	0.000	0.000
284	A	343	GLU	-1	-0.850	-0.932	22.281	-0.198	-0.198	0.000	0.000	0.000	0.000
285	A	344	ASN	0	-0.025	-0.006	18.460	0.034	0.034	0.000	0.000	0.000	0.000
286	A	345	ILE	0	0.023	0.015	22.736	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	346	THR	0	-0.004	0.018	25.605	0.017	0.017	0.000	0.000	0.000	0.000
288	A	347	VAL	0	-0.030	-0.007	27.733	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	348	TYR	0	-0.050	-0.059	30.132	0.010	0.010	0.000	0.000	0.000	0.000
290	A	349	ARG	1	0.864	0.901	34.372	0.002	0.002	0.000	0.000	0.000	0.000
291	A	350	TRP	0	0.005	0.030	37.449	0.006	0.006	0.000	0.000	0.000	0.000
292	A	351	CYS	0	-0.003	0.008	38.747	0.001	0.001	0.000	0.000	0.000	0.000
293	A	352	GLY	0	0.001	-0.007	41.701	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	353	MET	0	0.028	0.005	43.976	0.001	0.001	0.000	0.000	0.000	0.000
295	A	354	PRO	0	0.056	0.032	44.900	0.002	0.002	0.000	0.000	0.000	0.000
296	A	355	GLU	-1	-0.859	-0.892	40.151	0.007	0.007	0.000	0.000	0.000	0.000
297	A	356	PHE	0	-0.016	-0.040	36.450	0.002	0.002	0.000	0.000	0.000	0.000
298	A	357	GLY	0	0.034	0.031	41.878	0.003	0.003	0.000	0.000	0.000	0.000
299	A	358	TYR	0	-0.007	0.007	41.529	0.001	0.001	0.000	0.000	0.000	0.000
300	A	359	GLN	0	-0.036	-0.040	46.823	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	360	ILE	0	-0.035	-0.041	49.404	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	361	SER	0	-0.016	-0.008	51.456	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	362	ASP	-1	-0.800	-0.867	48.849	0.017	0.017	0.000	0.000	0.000	0.000
304	A	363	PRO	0	-0.030	-0.022	48.565	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	364	LEU	0	-0.031	-0.023	41.177	0.001	0.001	0.000	0.000	0.000	0.000
306	A	365	PRO	0	0.039	0.036	41.785	0.000	0.000	0.000	0.000	0.000	0.000
307	A	366	SER	0	0.003	-0.021	41.977	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	367	LEU	0	0.039	0.010	34.659	0.002	0.002	0.000	0.000	0.000	0.000
309	A	368	LYS	1	0.851	0.918	37.291	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	369	ASP	-1	-0.804	-0.878	38.115	0.040	0.040	0.000	0.000	0.000	0.000
311	A	370	PHE	0	-0.030	-0.008	35.725	0.001	0.001	0.000	0.000	0.000	0.000
312	A	371	GLU	-1	-0.807	-0.900	31.958	0.056	0.056	0.000	0.000	0.000	0.000
313	A	372	GLU	-1	-0.852	-0.913	34.995	0.061	0.061	0.000	0.000	0.000	0.000
314	A	373	GLN	0	-0.077	-0.017	37.117	0.002	0.002	0.000	0.000	0.000	0.000
315	A	374	PHE	0	-0.009	-0.025	35.051	0.000	0.000	0.000	0.000	0.000	0.000
316	A	375	LEU	0	-0.049	-0.006	28.718	0.000	0.000	0.000	0.000	0.000	0.000
317	A	376	ASN	0	-0.044	-0.031	26.451	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	377	THR	0	-0.028	-0.004	29.721	0.005	0.005	0.000	0.000	0.000	0.000
319	A	378	ILE	0	-0.010	-0.024	29.515	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	379	LYS	1	0.849	0.943	32.630	-0.026	-0.026	0.000	0.000	0.000	0.000
321	A	380	GLU	-1	-0.828	-0.929	34.570	0.054	0.054	0.000	0.000	0.000	0.000
322	A	381	ASP	-1	-0.818	-0.866	36.883	0.012	0.012	0.000	0.000	0.000	0.000
323	A	382	LYS	1	0.953	0.986	39.088	-0.040	-0.040	0.000	0.000	0.000	0.000
324	A	383	GLY	0	0.002	0.007	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	384	TYR	0	-0.007	-0.022	39.683	0.002	0.002	0.000	0.000	0.000	0.000
326	A	385	MET	0	-0.051	-0.023	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	386	SER	0	-0.051	-0.044	37.495	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	387	THR	0	-0.049	-0.038	34.276	0.002	0.002	0.000	0.000	0.000	0.000
329	A	388	SER	0	0.060	0.030	36.077	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	389	LEU	0	0.003	0.004	31.163	0.001	0.001	0.000	0.000	0.000	0.000
331	A	390	SER	0	-0.012	-0.007	33.062	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	391	SER	0	-0.014	-0.037	34.229	0.005	0.005	0.000	0.000	0.000	0.000
333	A	392	GLU	-1	-0.896	-0.955	36.193	-0.054	-0.054	0.000	0.000	0.000	0.000
334	A	393	ARG	1	0.819	0.942	39.495	0.035	0.035	0.000	0.000	0.000	0.000
335	A	394	LEU	0	0.063	0.028	42.320	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	395	ALA	0	0.028	-0.016	45.321	0.003	0.003	0.000	0.000	0.000	0.000
337	A	396	ALA	0	-0.006	0.005	47.543	0.002	0.002	0.000	0.000	0.000	0.000
338	A	397	PHE	0	0.029	0.000	41.976	0.004	0.004	0.000	0.000	0.000	0.000
339	A	398	GLY	0	0.018	0.017	44.857	0.001	0.001	0.000	0.000	0.000	0.000
340	A	399	SER	0	-0.011	-0.007	45.901	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	400	ARG	1	0.865	0.935	43.451	0.013	0.013	0.000	0.000	0.000	0.000
342	A	401	LYS	1	0.960	0.971	43.325	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	402	ILE	0	0.015	0.025	38.076	0.000	0.000	0.000	0.000	0.000	0.000
344	A	403	ILE	0	-0.010	0.006	35.805	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	404	LEU	0	-0.002	0.012	33.014	0.002	0.002	0.000	0.000	0.000	0.000
346	A	405	ARG	1	0.757	0.833	28.682	0.030	0.030	0.000	0.000	0.000	0.000
347	A	406	LEU	0	-0.022	-0.016	29.248	0.006	0.006	0.000	0.000	0.000	0.000
348	A	407	GLN	0	0.055	0.019	23.894	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	408	VAL	0	0.024	0.011	26.225	0.017	0.017	0.000	0.000	0.000	0.000
350	A	409	PRO	0	0.024	0.013	22.083	-0.019	-0.019	0.000	0.000	0.000	0.000
351	A	410	LYS	1	0.953	0.991	18.726	0.109	0.109	0.000	0.000	0.000	0.000
352	A	411	GLY	0	-0.026	-0.022	23.284	0.017	0.017	0.000	0.000	0.000	0.000
353	A	412	SER	0	-0.022	-0.019	25.580	0.014	0.014	0.000	0.000	0.000	0.000
354	A	413	THR	0	0.022	0.003	28.146	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	414	GLY	0	0.044	0.017	31.800	0.004	0.004	0.000	0.000	0.000	0.000
356	A	415	ALA	0	-0.003	0.014	33.415	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	416	TYR	0	-0.030	-0.011	34.275	0.001	0.001	0.000	0.000	0.000	0.000
358	A	417	LEU	0	0.042	0.016	35.948	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	418	SER	0	0.013	-0.005	39.209	0.000	0.000	0.000	0.000	0.000	0.000
360	A	419	ALA	0	-0.024	-0.014	38.380	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	420	ILE	0	-0.032	-0.002	40.470	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	421	GLY	0	-0.011	0.012	43.695	0.002	0.002	0.000	0.000	0.000	0.000
363	A	422	GLY	0	0.024	-0.001	45.808	0.003	0.003	0.000	0.000	0.000	0.000
364	A	423	PHE	0	-0.036	-0.034	48.803	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	424	ALA	0	-0.001	0.018	43.232	0.002	0.002	0.000	0.000	0.000	0.000
366	A	425	SER	0	-0.005	-0.010	42.263	0.000	0.000	0.000	0.000	0.000	0.000
367	A	426	GLU	-1	-0.909	-0.957	42.088	-0.043	-0.043	0.000	0.000	0.000	0.000
368	A	427	LYS	1	0.812	0.895	36.845	0.069	0.069	0.000	0.000	0.000	0.000
369	A	428	GLU	-1	-0.791	-0.858	36.964	-0.027	-0.027	0.000	0.000	0.000	0.000
370	A	429	ILE	0	-0.034	-0.020	32.166	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	430	LEU	0	-0.026	-0.003	35.591	0.004	0.004	0.000	0.000	0.000	0.000
372	A	431	LEU	0	-0.011	-0.016	31.981	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	432	ASP	-1	-0.795	-0.898	35.065	0.011	0.011	0.000	0.000	0.000	0.000
374	A	433	LYS	1	0.850	0.929	36.613	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	434	ASP	-1	-0.905	-0.942	37.362	0.035	0.035	0.000	0.000	0.000	0.000
376	A	435	SER	0	-0.010	0.015	33.947	0.005	0.005	0.000	0.000	0.000	0.000
377	A	436	LYS	1	0.894	0.903	31.877	-0.054	-0.054	0.000	0.000	0.000	0.000
378	A	437	TYR	0	0.016	0.002	29.887	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	438	HIS	0	-0.009	0.013	26.442	0.012	0.012	0.000	0.000	0.000	0.000
380	A	439	ILE	0	-0.018	-0.011	28.283	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	440	ASP	-1	-0.796	-0.887	25.005	0.076	0.076	0.000	0.000	0.000	0.000
382	A	441	LYS	1	0.844	0.911	25.414	0.010	0.010	0.000	0.000	0.000	0.000
383	A	442	VAL	0	0.002	0.009	28.865	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	443	THR	0	0.026	0.025	30.071	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	444	GLU	-1	-0.761	-0.880	33.151	0.005	0.005	0.000	0.000	0.000	0.000
386	A	445	VAL	0	0.001	0.000	35.652	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	446	ILE	0	0.004	0.000	37.946	0.004	0.004	0.000	0.000	0.000	0.000
388	A	447	ILE	0	-0.008	0.004	39.591	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	448	LYS	1	0.918	0.930	43.096	0.036	0.036	0.000	0.000	0.000	0.000
390	A	449	GLY	0	0.024	0.015	45.552	0.002	0.002	0.000	0.000	0.000	0.000
391	A	450	VAL	0	-0.033	-0.005	45.638	0.003	0.003	0.000	0.000	0.000	0.000
392	A	451	LYS	1	0.785	0.896	40.322	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	452	ARG	1	0.834	0.918	39.768	0.019	0.019	0.000	0.000	0.000	0.000
394	A	453	TYR	0	-0.018	-0.037	36.911	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	454	VAL	0	-0.012	-0.007	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	455	VAL	0	0.003	-0.013	32.567	0.004	0.004	0.000	0.000	0.000	0.000
397	A	456	ASP	-1	-0.784	-0.840	27.341	-0.023	-0.023	0.000	0.000	0.000	0.000
398	A	457	ALA	0	0.023	0.006	28.204	0.011	0.011	0.000	0.000	0.000	0.000
399	A	458	THR	0	-0.004	-0.009	23.251	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	459	LEU	0	-0.037	-0.020	26.526	0.011	0.011	0.000	0.000	0.000	0.000
401	A	460	LEU	0	-0.015	-0.006	26.282	0.006	0.006	0.000	0.000	0.000	0.000
402	A	461	THR	0	-0.008	0.000	25.127	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:THR)