FMO DATABASE

FMODB ID: RY898

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7121594.56736
FMO2-HF: Nuclear repulsion	6961839.208251
FMO2-HF: Total energy	-159755.359109
FMO2-MP2: Total energy	-160223.036742

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.
2.926	4.692	-0.003	-0.895	-0.869	0.005

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 : 0.007 / q_NPA : 0.000

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	0.782	0.879	3.737	0.785	2.551	-0.003	-0.895	-0.869	0.005
4	A	63	VAL	0	-0.002	-0.002	5.243	0.797	0.797	0.000	0.000	0.000	0.000
5	A	64	GLU	-1	-0.838	-0.901	7.453	-1.129	-1.129	0.000	0.000	0.000	0.000
6	A	65	ASP	-1	-0.715	-0.851	10.044	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	66	PHE	0	-0.002	0.013	11.726	0.059	0.059	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.861	0.925	10.772	0.058	0.058	0.000	0.000	0.000	0.000
9	A	68	GLU	-1	-0.802	-0.903	16.095	0.027	0.027	0.000	0.000	0.000	0.000
10	A	69	ASP	-1	-0.897	-0.941	18.399	-0.181	-0.181	0.000	0.000	0.000	0.000
11	A	70	LYS	1	0.883	0.893	20.082	0.060	0.060	0.000	0.000	0.000	0.000
12	A	71	GLU	-1	-0.826	-0.884	22.405	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	72	LYS	1	1.008	1.014	16.326	0.300	0.300	0.000	0.000	0.000	0.000
14	A	73	ALA	0	-0.003	0.001	18.748	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	74	LYS	1	0.954	0.975	19.666	0.136	0.136	0.000	0.000	0.000	0.000
16	A	75	GLU	-1	-0.973	-0.985	21.795	-0.266	-0.266	0.000	0.000	0.000	0.000
17	A	76	TRP	0	0.036	0.004	14.932	0.016	0.016	0.000	0.000	0.000	0.000
18	A	77	GLY	0	0.032	0.001	20.032	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	78	LYS	1	0.862	0.929	21.911	0.259	0.259	0.000	0.000	0.000	0.000
20	A	79	GLU	-1	-0.818	-0.875	21.930	-0.285	-0.285	0.000	0.000	0.000	0.000
21	A	80	LYS	1	0.864	0.933	17.054	0.656	0.656	0.000	0.000	0.000	0.000
22	A	81	GLU	-1	-0.845	-0.901	21.791	-0.220	-0.220	0.000	0.000	0.000	0.000
23	A	82	LYS	1	0.797	0.872	25.100	0.307	0.307	0.000	0.000	0.000	0.000
24	A	83	GLU	-1	-0.848	-0.894	20.632	-0.552	-0.552	0.000	0.000	0.000	0.000
25	A	84	TRP	0	-0.015	-0.010	24.279	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	85	LYS	1	0.916	0.959	25.511	0.339	0.339	0.000	0.000	0.000	0.000
27	A	86	LEU	0	0.005	0.026	28.022	0.016	0.016	0.000	0.000	0.000	0.000
28	A	87	THR	0	-0.010	-0.046	30.904	0.006	0.006	0.000	0.000	0.000	0.000
29	A	88	ALA	0	0.020	0.001	34.281	0.000	0.000	0.000	0.000	0.000	0.000
30	A	89	THR	0	0.025	0.011	36.459	0.004	0.004	0.000	0.000	0.000	0.000
31	A	90	GLU	-1	-0.688	-0.803	32.130	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	91	LYS	1	0.867	0.919	29.167	0.223	0.223	0.000	0.000	0.000	0.000
33	A	92	GLY	0	0.017	0.020	32.933	0.004	0.004	0.000	0.000	0.000	0.000
34	A	93	LYS	1	0.835	0.908	35.262	0.115	0.115	0.000	0.000	0.000	0.000
35	A	94	MET	0	0.019	0.014	27.934	0.009	0.009	0.000	0.000	0.000	0.000
36	A	95	ASN	0	-0.020	-0.020	31.500	0.007	0.007	0.000	0.000	0.000	0.000
37	A	96	ASN	0	-0.022	-0.009	33.391	0.010	0.010	0.000	0.000	0.000	0.000
38	A	97	PHE	0	0.008	0.007	29.799	0.008	0.008	0.000	0.000	0.000	0.000
39	A	98	LEU	0	-0.027	-0.016	27.555	0.006	0.006	0.000	0.000	0.000	0.000
40	A	99	ASP	-1	-0.823	-0.902	31.555	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	100	ASN	0	-0.060	-0.039	34.555	0.005	0.005	0.000	0.000	0.000	0.000
42	A	101	LYS	1	0.941	0.980	36.445	0.091	0.091	0.000	0.000	0.000	0.000
43	A	102	ASN	0	-0.056	-0.051	39.476	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	103	ASP	-1	-0.777	-0.848	39.410	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	104	ILE	0	-0.020	0.009	36.044	0.001	0.001	0.000	0.000	0.000	0.000
46	A	105	LYS	1	0.796	0.887	29.129	0.098	0.098	0.000	0.000	0.000	0.000
47	A	106	THR	0	-0.055	-0.046	34.602	0.002	0.002	0.000	0.000	0.000	0.000
48	A	107	ASN	0	-0.017	-0.015	37.070	0.007	0.007	0.000	0.000	0.000	0.000
49	A	108	TYR	0	0.008	0.026	30.561	0.002	0.002	0.000	0.000	0.000	0.000
50	A	109	LYS	1	0.849	0.923	32.138	0.017	0.017	0.000	0.000	0.000	0.000
51	A	110	GLU	-1	-0.749	-0.872	35.183	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	111	ILE	0	-0.012	0.008	37.024	0.000	0.000	0.000	0.000	0.000	0.000
53	A	112	THR	0	-0.012	-0.008	32.405	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	113	PHE	0	-0.025	0.010	33.045	0.001	0.001	0.000	0.000	0.000	0.000
55	A	114	SER	0	0.003	-0.023	38.097	0.006	0.006	0.000	0.000	0.000	0.000
56	A	115	MET	0	-0.075	-0.015	41.263	0.000	0.000	0.000	0.000	0.000	0.000
57	A	116	ALA	0	0.073	0.018	43.777	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	117	GLY	0	0.037	0.023	44.670	0.003	0.003	0.000	0.000	0.000	0.000
59	A	118	SER	0	-0.081	-0.045	43.644	0.002	0.002	0.000	0.000	0.000	0.000
60	A	119	PHE	0	-0.013	-0.004	41.805	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	120	GLU	-1	-0.836	-0.903	42.392	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	121	ASP	-1	-0.830	-0.889	43.624	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	122	GLU	-1	-0.843	-0.941	39.157	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	123	ILE	0	-0.014	-0.011	38.237	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	124	LYS	1	0.751	0.846	38.638	0.062	0.062	0.000	0.000	0.000	0.000
66	A	125	ASP	-1	-0.798	-0.905	37.177	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	126	LEU	0	-0.006	-0.009	33.347	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	127	LYS	1	0.839	0.914	33.850	0.090	0.090	0.000	0.000	0.000	0.000
69	A	128	GLU	-1	-0.864	-0.925	34.702	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	129	ILE	0	-0.022	-0.036	30.124	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	130	ASP	-1	-0.853	-0.912	29.721	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	131	LYS	1	0.829	0.910	29.132	0.138	0.138	0.000	0.000	0.000	0.000
73	A	132	MET	0	-0.057	0.001	29.268	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	133	PHE	0	0.023	-0.001	23.483	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	134	ASP	-1	-0.844	-0.896	24.660	-0.242	-0.242	0.000	0.000	0.000	0.000
76	A	135	LYS	1	0.742	0.865	26.318	0.201	0.201	0.000	0.000	0.000	0.000
77	A	136	THR	0	-0.074	-0.030	21.328	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	137	ASN	0	0.012	-0.009	20.590	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	138	LEU	0	0.013	0.026	14.750	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	139	SER	0	-0.034	-0.055	15.931	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	140	ASN	0	-0.050	-0.037	12.726	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	141	SER	0	0.068	0.052	8.900	0.300	0.300	0.000	0.000	0.000	0.000
83	A	142	ILE	0	-0.043	-0.014	10.676	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	143	ILE	0	0.016	0.016	7.843	0.068	0.068	0.000	0.000	0.000	0.000
85	A	144	THR	0	-0.078	-0.020	11.598	0.040	0.040	0.000	0.000	0.000	0.000
86	A	145	TYR	0	-0.024	-0.054	13.445	0.082	0.082	0.000	0.000	0.000	0.000
87	A	146	LYS	1	0.873	0.914	17.915	0.081	0.081	0.000	0.000	0.000	0.000
88	A	147	ASN	0	-0.044	-0.013	21.253	0.021	0.021	0.000	0.000	0.000	0.000
89	A	148	VAL	0	0.012	-0.002	23.215	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	149	GLU	-1	-0.764	-0.850	25.604	0.042	0.042	0.000	0.000	0.000	0.000
91	A	150	PRO	0	0.038	0.032	26.833	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	151	THR	0	-0.003	-0.019	27.911	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	152	THR	0	-0.086	-0.062	27.688	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	153	ILE	0	-0.011	-0.006	23.032	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	154	GLY	0	0.026	0.005	26.015	0.007	0.007	0.000	0.000	0.000	0.000
96	A	155	PHE	0	0.001	0.007	26.487	0.009	0.009	0.000	0.000	0.000	0.000
97	A	156	ASN	0	-0.094	-0.065	28.484	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	157	LYS	1	0.840	0.915	29.715	-0.083	-0.083	0.000	0.000	0.000	0.000
99	A	158	SER	0	-0.018	-0.009	32.000	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	159	LEU	0	0.051	0.016	25.998	0.007	0.007	0.000	0.000	0.000	0.000
101	A	160	THR	0	-0.052	-0.028	29.681	0.008	0.008	0.000	0.000	0.000	0.000
102	A	161	GLU	-1	-0.825	-0.894	31.820	0.087	0.087	0.000	0.000	0.000	0.000
103	A	162	GLY	0	0.034	0.028	34.380	0.003	0.003	0.000	0.000	0.000	0.000
104	A	163	ASN	0	-0.013	-0.018	31.758	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	164	THR	0	-0.026	-0.017	30.036	0.007	0.007	0.000	0.000	0.000	0.000
106	A	165	ILE	0	-0.047	-0.029	25.758	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	166	ASN	0	0.032	0.007	28.977	0.014	0.014	0.000	0.000	0.000	0.000
108	A	167	SER	0	0.018	-0.010	28.710	0.008	0.008	0.000	0.000	0.000	0.000
109	A	168	ASP	-1	-0.874	-0.934	28.442	0.140	0.140	0.000	0.000	0.000	0.000
110	A	169	ALA	0	0.006	0.007	29.282	0.004	0.004	0.000	0.000	0.000	0.000
111	A	170	MET	0	-0.034	-0.016	22.877	0.005	0.005	0.000	0.000	0.000	0.000
112	A	171	ALA	0	-0.018	0.005	24.402	0.016	0.016	0.000	0.000	0.000	0.000
113	A	172	GLN	0	0.046	0.017	25.663	0.001	0.001	0.000	0.000	0.000	0.000
114	A	173	PHE	0	-0.011	-0.008	21.183	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	174	LYS	1	0.883	0.933	18.653	-0.331	-0.331	0.000	0.000	0.000	0.000
116	A	175	GLU	-1	-0.854	-0.905	21.799	0.161	0.161	0.000	0.000	0.000	0.000
117	A	176	GLN	0	0.015	0.016	24.279	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	177	PHE	0	-0.054	-0.038	20.504	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	178	LEU	0	-0.041	-0.026	15.593	0.002	0.002	0.000	0.000	0.000	0.000
120	A	179	ASP	-1	-0.883	-0.938	15.719	0.410	0.410	0.000	0.000	0.000	0.000
121	A	180	ARG	1	0.843	0.938	16.908	-0.175	-0.175	0.000	0.000	0.000	0.000
122	A	181	ASP	-1	-0.767	-0.871	17.585	0.064	0.064	0.000	0.000	0.000	0.000
123	A	182	ILE	0	-0.002	-0.005	19.192	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	183	LYS	1	0.865	0.937	21.024	0.059	0.059	0.000	0.000	0.000	0.000
125	A	184	PHE	0	0.012	-0.005	20.319	0.013	0.013	0.000	0.000	0.000	0.000
126	A	185	ASP	-1	-0.760	-0.872	25.233	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	186	SER	0	-0.018	-0.025	27.438	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	187	TYR	0	-0.011	0.011	25.297	0.004	0.004	0.000	0.000	0.000	0.000
129	A	188	LEU	0	-0.002	0.015	19.542	0.012	0.012	0.000	0.000	0.000	0.000
130	A	189	ASP	-1	-0.780	-0.886	22.311	-0.147	-0.147	0.000	0.000	0.000	0.000
131	A	190	THR	0	-0.035	-0.018	17.894	0.021	0.021	0.000	0.000	0.000	0.000
132	A	191	HIS	0	-0.026	-0.034	20.190	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	192	LEU	0	-0.002	-0.006	17.550	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	193	THR	0	-0.010	-0.008	17.194	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	194	ALA	0	-0.009	-0.013	17.961	0.008	0.008	0.000	0.000	0.000	0.000
136	A	195	GLN	0	-0.024	0.008	19.501	0.014	0.014	0.000	0.000	0.000	0.000
137	A	196	GLN	0	-0.026	-0.024	23.135	0.032	0.032	0.000	0.000	0.000	0.000
138	A	197	VAL	0	0.012	0.006	24.674	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	198	SER	0	0.000	-0.030	26.999	0.000	0.000	0.000	0.000	0.000	0.000
140	A	199	SER	0	-0.004	-0.014	30.072	0.008	0.008	0.000	0.000	0.000	0.000
141	A	200	LYS	1	0.914	0.925	31.359	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	201	GLU	-1	-0.863	-0.880	26.936	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	202	ARG	1	0.785	0.877	26.349	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	203	VAL	0	0.026	0.018	21.556	0.021	0.021	0.000	0.000	0.000	0.000
145	A	204	ILE	0	-0.031	-0.016	18.461	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	205	LEU	0	0.023	0.019	17.967	0.028	0.028	0.000	0.000	0.000	0.000
147	A	206	LYS	1	0.853	0.911	10.484	-0.222	-0.222	0.000	0.000	0.000	0.000
148	A	207	VAL	0	0.042	0.020	13.297	0.041	0.041	0.000	0.000	0.000	0.000
149	A	208	THR	0	0.030	0.005	7.708	-0.124	-0.124	0.000	0.000	0.000	0.000
150	A	209	VAL	0	0.010	0.007	10.986	0.045	0.045	0.000	0.000	0.000	0.000
151	A	210	PRO	0	0.040	0.015	9.035	-0.187	-0.187	0.000	0.000	0.000	0.000
152	A	211	SER	0	0.024	0.001	10.696	0.165	0.165	0.000	0.000	0.000	0.000
153	A	212	GLY	0	0.052	0.035	11.604	0.147	0.147	0.000	0.000	0.000	0.000
154	A	213	LYS	1	0.886	0.942	13.146	1.120	1.120	0.000	0.000	0.000	0.000
155	A	214	GLY	0	-0.019	0.004	13.387	0.094	0.094	0.000	0.000	0.000	0.000
156	A	215	SER	0	-0.015	-0.024	13.860	0.043	0.043	0.000	0.000	0.000	0.000
157	A	216	THR	0	0.019	-0.007	15.781	0.038	0.038	0.000	0.000	0.000	0.000
158	A	217	THR	0	-0.059	-0.028	16.454	0.076	0.076	0.000	0.000	0.000	0.000
159	A	218	PRO	0	-0.007	0.010	16.173	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	219	THR	0	-0.045	-0.036	13.984	0.084	0.084	0.000	0.000	0.000	0.000
161	A	220	LYS	1	0.886	0.955	16.970	0.231	0.231	0.000	0.000	0.000	0.000
162	A	221	ALA	0	-0.004	-0.021	17.759	0.037	0.037	0.000	0.000	0.000	0.000
163	A	222	GLY	0	-0.003	-0.002	19.903	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	223	VAL	0	-0.027	-0.015	19.856	0.020	0.020	0.000	0.000	0.000	0.000
165	A	224	ILE	0	0.030	0.011	22.503	0.005	0.005	0.000	0.000	0.000	0.000
166	A	225	LEU	0	-0.046	-0.022	25.897	0.001	0.001	0.000	0.000	0.000	0.000
167	A	226	ASN	0	-0.006	-0.032	28.276	0.007	0.007	0.000	0.000	0.000	0.000
168	A	227	ASN	0	0.017	0.009	29.284	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	228	SER	0	-0.020	-0.009	30.812	0.002	0.002	0.000	0.000	0.000	0.000
170	A	229	GLU	-1	-0.833	-0.890	24.401	-0.145	-0.145	0.000	0.000	0.000	0.000
171	A	230	TYR	0	-0.029	-0.012	23.374	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	231	LYS	1	0.819	0.910	22.290	0.148	0.148	0.000	0.000	0.000	0.000
173	A	232	MET	0	-0.020	0.009	16.325	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	233	LEU	0	0.011	0.001	20.794	0.037	0.037	0.000	0.000	0.000	0.000
175	A	234	ILE	0	-0.020	-0.014	17.966	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	235	ASP	-1	-0.792	-0.911	21.182	-0.169	-0.169	0.000	0.000	0.000	0.000
177	A	236	ASN	0	0.025	-0.003	22.227	0.017	0.017	0.000	0.000	0.000	0.000
178	A	237	GLY	0	-0.033	0.005	23.071	0.021	0.021	0.000	0.000	0.000	0.000
179	A	238	TYR	0	0.008	-0.008	16.520	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	239	MET	0	-0.028	0.009	18.449	0.027	0.027	0.000	0.000	0.000	0.000
181	A	240	VAL	0	-0.025	-0.010	15.191	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	241	HIS	0	-0.021	-0.009	12.363	0.069	0.069	0.000	0.000	0.000	0.000
183	A	242	VAL	0	-0.032	-0.017	13.869	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	243	ASP	-1	-0.788	-0.878	9.584	0.341	0.341	0.000	0.000	0.000	0.000
185	A	244	LYS	1	0.855	0.908	11.729	-0.454	-0.454	0.000	0.000	0.000	0.000
186	A	245	VAL	0	0.040	0.030	13.443	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	246	SER	0	-0.072	-0.044	16.482	0.056	0.056	0.000	0.000	0.000	0.000
188	A	247	LYS	1	0.859	0.924	18.323	-0.189	-0.189	0.000	0.000	0.000	0.000
189	A	248	VAL	0	-0.043	-0.010	17.848	0.029	0.029	0.000	0.000	0.000	0.000
190	A	249	VAL	0	0.021	0.005	21.046	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	250	LYS	1	0.880	0.932	19.382	-0.070	-0.070	0.000	0.000	0.000	0.000
192	A	251	LYS	1	0.904	0.952	24.751	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	252	GLY	0	0.050	0.040	27.568	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	253	VAL	0	-0.016	-0.005	28.036	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	254	GLU	-1	-0.790	-0.880	25.671	0.150	0.150	0.000	0.000	0.000	0.000
196	A	255	CYS	0	-0.028	-0.006	23.155	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	256	LEU	0	0.029	0.021	21.556	0.025	0.025	0.000	0.000	0.000	0.000
198	A	257	GLN	0	-0.070	-0.031	14.558	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	258	ILE	0	0.040	0.013	16.056	0.041	0.041	0.000	0.000	0.000	0.000
200	A	259	GLU	-1	-0.842	-0.899	11.195	0.372	0.372	0.000	0.000	0.000	0.000
201	A	260	GLY	0	0.047	0.030	11.896	0.079	0.079	0.000	0.000	0.000	0.000
202	A	261	THR	0	-0.051	-0.038	8.863	-0.183	-0.183	0.000	0.000	0.000	0.000
203	A	262	LEU	0	-0.048	-0.014	11.665	0.052	0.052	0.000	0.000	0.000	0.000
204	A	263	LYS	1	0.810	0.895	12.991	-0.115	-0.115	0.000	0.000	0.000	0.000
205	A	264	LYS	1	0.864	0.928	15.472	0.247	0.247	0.000	0.000	0.000	0.000
206	A	265	SER	0	-0.029	-0.045	18.147	0.027	0.027	0.000	0.000	0.000	0.000
207	A	266	LEU	0	-0.020	0.009	21.682	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	267	ASP	-1	-0.735	-0.855	24.791	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	268	PHE	0	0.031	0.024	27.498	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	269	LYS	1	0.819	0.930	27.919	0.089	0.089	0.000	0.000	0.000	0.000
211	A	270	ASN	0	0.028	0.015	32.408	0.000	0.000	0.000	0.000	0.000	0.000
212	A	271	ASP	-1	-0.770	-0.894	34.483	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	272	ILE	0	-0.003	0.012	33.932	0.000	0.000	0.000	0.000	0.000	0.000
214	A	273	ASN	0	-0.100	-0.070	33.493	0.007	0.007	0.000	0.000	0.000	0.000
215	A	274	ALA	0	-0.002	0.020	36.424	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	275	GLU	-1	-0.817	-0.891	31.798	-0.141	-0.141	0.000	0.000	0.000	0.000
217	A	276	ALA	0	-0.030	-0.015	32.624	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	277	HIS	0	0.081	0.044	33.692	0.002	0.002	0.000	0.000	0.000	0.000
219	A	278	SER	0	0.002	0.009	34.316	0.003	0.003	0.000	0.000	0.000	0.000
220	A	279	TRP	0	-0.053	-0.044	26.762	0.003	0.003	0.000	0.000	0.000	0.000
221	A	280	GLY	0	0.040	0.013	31.875	0.000	0.000	0.000	0.000	0.000	0.000
222	A	281	MET	0	-0.007	0.002	33.910	0.004	0.004	0.000	0.000	0.000	0.000
223	A	282	LYS	1	0.956	0.984	28.943	0.161	0.161	0.000	0.000	0.000	0.000
224	A	283	ASN	0	-0.079	-0.043	28.627	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	284	TYR	0	-0.010	-0.024	31.144	0.002	0.002	0.000	0.000	0.000	0.000
226	A	285	GLU	-1	-0.883	-0.938	35.307	-0.074	-0.074	0.000	0.000	0.000	0.000
227	A	286	GLU	-1	-0.890	-0.929	35.015	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	287	TRP	0	-0.048	-0.044	35.581	0.003	0.003	0.000	0.000	0.000	0.000
229	A	288	ALA	0	0.002	-0.009	37.546	0.005	0.005	0.000	0.000	0.000	0.000
230	A	289	LYS	1	0.756	0.871	39.151	0.068	0.068	0.000	0.000	0.000	0.000
231	A	290	ASP	-1	-0.829	-0.898	39.247	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	291	LEU	0	-0.078	-0.026	40.983	0.005	0.005	0.000	0.000	0.000	0.000
233	A	292	THR	0	0.008	0.002	43.116	0.000	0.000	0.000	0.000	0.000	0.000
234	A	293	ASP	-1	-0.865	-0.936	45.737	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	294	SER	0	0.028	-0.003	49.021	0.000	0.000	0.000	0.000	0.000	0.000
236	A	295	GLN	0	-0.004	0.003	41.771	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	296	ARG	1	0.774	0.852	45.690	0.034	0.034	0.000	0.000	0.000	0.000
238	A	297	GLU	-1	-0.865	-0.924	47.118	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	298	ALA	0	-0.035	-0.011	46.611	0.001	0.001	0.000	0.000	0.000	0.000
240	A	299	LEU	0	0.021	-0.001	41.748	0.001	0.001	0.000	0.000	0.000	0.000
241	A	300	ASP	-1	-0.804	-0.866	45.793	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	301	GLY	0	-0.001	0.004	48.637	0.000	0.000	0.000	0.000	0.000	0.000
243	A	302	TYR	0	0.034	0.011	42.905	0.003	0.003	0.000	0.000	0.000	0.000
244	A	303	ALA	0	0.000	-0.003	45.605	0.001	0.001	0.000	0.000	0.000	0.000
245	A	304	ARG	1	0.882	0.956	47.260	0.017	0.017	0.000	0.000	0.000	0.000
246	A	305	GLN	0	-0.103	-0.081	51.015	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	306	ASP	-1	-0.734	-0.841	50.217	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	307	TYR	0	-0.038	-0.013	46.278	0.004	0.004	0.000	0.000	0.000	0.000
249	A	308	LYS	1	0.883	0.949	48.025	0.012	0.012	0.000	0.000	0.000	0.000
250	A	309	GLU	-1	-0.897	-0.950	50.664	0.005	0.005	0.000	0.000	0.000	0.000
251	A	310	ILE	0	0.032	0.014	46.248	0.003	0.003	0.000	0.000	0.000	0.000
252	A	311	ASN	0	0.001	-0.018	44.248	0.005	0.005	0.000	0.000	0.000	0.000
253	A	312	ASN	0	-0.026	0.004	46.947	0.004	0.004	0.000	0.000	0.000	0.000
254	A	313	TYR	0	-0.037	-0.051	49.432	0.003	0.003	0.000	0.000	0.000	0.000
255	A	314	LEU	0	-0.016	-0.009	43.616	0.002	0.002	0.000	0.000	0.000	0.000
256	A	315	ARG	1	0.736	0.842	41.802	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	316	ASN	0	-0.076	-0.036	46.495	0.005	0.005	0.000	0.000	0.000	0.000
258	A	317	GLN	0	-0.033	-0.016	49.432	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	318	GLY	0	0.065	0.055	48.302	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	319	GLY	0	-0.047	-0.020	48.219	0.002	0.002	0.000	0.000	0.000	0.000
261	A	320	SER	0	-0.056	-0.036	49.123	0.001	0.001	0.000	0.000	0.000	0.000
262	A	321	GLY	0	0.021	-0.008	52.683	0.001	0.001	0.000	0.000	0.000	0.000
263	A	322	ASN	0	-0.007	0.003	53.973	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	323	GLU	-1	-0.736	-0.858	53.283	0.008	0.008	0.000	0.000	0.000	0.000
265	A	324	LYS	1	0.789	0.891	53.005	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	325	LEU	0	0.035	0.025	50.831	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	326	ASP	-1	-0.819	-0.890	48.927	0.014	0.014	0.000	0.000	0.000	0.000
268	A	327	ALA	0	-0.001	-0.003	48.079	0.000	0.000	0.000	0.000	0.000	0.000
269	A	328	GLN	0	-0.053	-0.029	48.307	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	329	ILE	0	0.021	-0.002	44.239	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	330	LYS	1	0.774	0.880	42.684	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	331	ASN	0	-0.014	-0.022	43.328	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	332	ILE	0	0.011	0.012	41.364	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	333	SER	0	-0.008	-0.039	39.432	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	334	ASP	-1	-0.846	-0.890	38.490	0.001	0.001	0.000	0.000	0.000	0.000
276	A	335	ALA	0	-0.009	-0.007	38.434	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	336	LEU	0	-0.038	-0.019	36.155	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	337	GLY	0	0.000	0.010	34.281	0.000	0.000	0.000	0.000	0.000	0.000
279	A	338	LYS	1	0.773	0.877	33.607	0.029	0.029	0.000	0.000	0.000	0.000
280	A	339	LYS	1	0.850	0.932	29.782	0.074	0.074	0.000	0.000	0.000	0.000
281	A	340	PRO	0	0.029	0.032	27.941	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	341	ILE	0	-0.001	0.014	26.455	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	342	PRO	0	-0.018	-0.002	25.904	0.004	0.004	0.000	0.000	0.000	0.000
284	A	343	GLU	-1	-0.835	-0.928	22.115	-0.198	-0.198	0.000	0.000	0.000	0.000
285	A	344	ASN	0	-0.023	-0.004	18.360	0.033	0.033	0.000	0.000	0.000	0.000
286	A	345	ILE	0	0.005	0.007	22.576	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	346	THR	0	0.017	0.016	25.655	0.020	0.020	0.000	0.000	0.000	0.000
288	A	347	VAL	0	-0.033	-0.008	27.539	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	348	TYR	0	-0.042	-0.052	29.954	0.012	0.012	0.000	0.000	0.000	0.000
290	A	349	ARG	1	0.838	0.883	34.149	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	350	TRP	0	-0.002	0.012	37.353	0.006	0.006	0.000	0.000	0.000	0.000
292	A	351	CYS	0	-0.035	-0.013	38.968	0.000	0.000	0.000	0.000	0.000	0.000
293	A	352	GLY	0	-0.001	-0.015	41.395	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	353	MET	0	-0.007	-0.003	43.956	0.002	0.002	0.000	0.000	0.000	0.000
295	A	354	PRO	0	0.068	0.034	44.925	0.002	0.002	0.000	0.000	0.000	0.000
296	A	355	GLU	-1	-0.820	-0.862	40.203	0.012	0.012	0.000	0.000	0.000	0.000
297	A	356	PHE	0	-0.016	-0.032	36.436	0.002	0.002	0.000	0.000	0.000	0.000
298	A	357	GLY	0	0.036	0.033	41.829	0.003	0.003	0.000	0.000	0.000	0.000
299	A	358	TYR	0	0.001	0.003	41.587	0.000	0.000	0.000	0.000	0.000	0.000
300	A	359	GLN	0	-0.022	-0.038	46.942	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	360	ILE	0	-0.020	-0.030	49.533	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	361	SER	0	-0.021	-0.019	51.201	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	362	ASP	-1	-0.795	-0.854	48.803	0.020	0.020	0.000	0.000	0.000	0.000
304	A	363	PRO	0	-0.009	-0.016	48.225	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	364	LEU	0	-0.017	-0.011	41.063	0.002	0.002	0.000	0.000	0.000	0.000
306	A	365	PRO	0	0.029	0.033	41.945	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	366	SER	0	-0.006	-0.030	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	367	LEU	0	0.025	0.004	34.417	0.002	0.002	0.000	0.000	0.000	0.000
309	A	368	LYS	1	0.856	0.916	36.940	-0.050	-0.050	0.000	0.000	0.000	0.000
310	A	369	ASP	-1	-0.799	-0.858	37.837	0.046	0.046	0.000	0.000	0.000	0.000
311	A	370	PHE	0	-0.018	-0.013	36.007	0.000	0.000	0.000	0.000	0.000	0.000
312	A	371	GLU	-1	-0.810	-0.901	31.716	0.066	0.066	0.000	0.000	0.000	0.000
313	A	372	GLU	-1	-0.844	-0.919	34.984	0.067	0.067	0.000	0.000	0.000	0.000
314	A	373	GLN	0	-0.079	-0.020	37.190	0.001	0.001	0.000	0.000	0.000	0.000
315	A	374	PHE	0	-0.001	-0.012	35.006	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	375	LEU	0	-0.041	0.003	28.691	0.001	0.001	0.000	0.000	0.000	0.000
317	A	376	ASN	0	-0.067	-0.068	26.174	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	377	THR	0	-0.066	-0.019	29.531	0.004	0.004	0.000	0.000	0.000	0.000
319	A	378	ILE	0	-0.011	-0.022	29.283	0.000	0.000	0.000	0.000	0.000	0.000
320	A	379	LYS	1	0.845	0.944	32.516	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	380	GLU	-1	-0.831	-0.909	34.458	0.055	0.055	0.000	0.000	0.000	0.000
322	A	381	ASP	-1	-0.811	-0.867	36.754	0.015	0.015	0.000	0.000	0.000	0.000
323	A	382	LYS	1	0.944	0.963	38.929	-0.044	-0.044	0.000	0.000	0.000	0.000
324	A	383	GLY	0	0.013	0.012	41.506	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	384	TYR	0	-0.004	-0.028	39.565	0.002	0.002	0.000	0.000	0.000	0.000
326	A	385	MET	0	-0.044	-0.015	35.975	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	386	SER	0	-0.049	-0.041	37.068	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	387	THR	0	-0.051	-0.042	34.155	0.003	0.003	0.000	0.000	0.000	0.000
329	A	388	SER	0	0.036	0.018	35.985	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	389	LEU	0	-0.009	-0.005	30.986	0.001	0.001	0.000	0.000	0.000	0.000
331	A	390	SER	0	-0.010	-0.029	32.969	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	391	SER	0	-0.013	-0.039	34.110	0.005	0.005	0.000	0.000	0.000	0.000
333	A	392	GLU	-1	-0.854	-0.899	36.004	-0.053	-0.053	0.000	0.000	0.000	0.000
334	A	393	ARG	1	0.834	0.946	39.340	0.031	0.031	0.000	0.000	0.000	0.000
335	A	394	LEU	0	0.053	0.020	42.281	0.001	0.001	0.000	0.000	0.000	0.000
336	A	395	ALA	0	0.033	-0.010	45.036	0.003	0.003	0.000	0.000	0.000	0.000
337	A	396	ALA	0	-0.008	0.004	47.478	0.002	0.002	0.000	0.000	0.000	0.000
338	A	397	PHE	0	-0.006	-0.011	41.636	0.004	0.004	0.000	0.000	0.000	0.000
339	A	398	GLY	0	0.042	0.022	44.518	0.002	0.002	0.000	0.000	0.000	0.000
340	A	399	SER	0	-0.018	-0.005	45.601	0.000	0.000	0.000	0.000	0.000	0.000
341	A	400	ARG	1	0.861	0.938	43.421	0.010	0.010	0.000	0.000	0.000	0.000
342	A	401	LYS	1	0.919	0.953	43.517	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	402	ILE	0	0.024	0.024	38.135	0.001	0.001	0.000	0.000	0.000	0.000
344	A	403	ILE	0	-0.028	-0.009	35.964	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	404	LEU	0	0.004	0.018	32.992	0.002	0.002	0.000	0.000	0.000	0.000
346	A	405	ARG	1	0.749	0.820	28.525	0.019	0.019	0.000	0.000	0.000	0.000
347	A	406	LEU	0	-0.002	0.004	29.315	0.007	0.007	0.000	0.000	0.000	0.000
348	A	407	GLN	0	0.055	0.014	23.855	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	408	VAL	0	0.017	0.004	25.971	0.017	0.017	0.000	0.000	0.000	0.000
350	A	409	PRO	0	0.023	0.017	21.987	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	410	LYS	1	0.940	0.984	18.383	0.117	0.117	0.000	0.000	0.000	0.000
352	A	411	GLY	0	-0.013	-0.009	23.011	0.017	0.017	0.000	0.000	0.000	0.000
353	A	412	SER	0	-0.023	-0.020	25.607	0.013	0.013	0.000	0.000	0.000	0.000
354	A	413	THR	0	0.019	0.002	28.160	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	414	GLY	0	0.040	0.015	31.844	0.004	0.004	0.000	0.000	0.000	0.000
356	A	415	ALA	0	0.005	0.017	32.785	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	416	TYR	0	-0.027	-0.028	33.989	0.002	0.002	0.000	0.000	0.000	0.000
358	A	417	LEU	0	0.036	0.023	35.701	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	418	SER	0	0.004	-0.014	39.204	0.000	0.000	0.000	0.000	0.000	0.000
360	A	419	ALA	0	-0.013	-0.011	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	420	ILE	0	-0.025	0.000	40.120	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	421	GLY	0	0.007	0.018	43.348	0.001	0.001	0.000	0.000	0.000	0.000
363	A	422	GLY	0	0.006	-0.011	45.390	0.003	0.003	0.000	0.000	0.000	0.000
364	A	423	PHE	0	-0.015	-0.020	47.950	0.000	0.000	0.000	0.000	0.000	0.000
365	A	424	ALA	0	-0.015	0.011	42.668	0.002	0.002	0.000	0.000	0.000	0.000
366	A	425	SER	0	-0.010	-0.013	42.121	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	426	GLU	-1	-0.910	-0.961	41.930	-0.041	-0.041	0.000	0.000	0.000	0.000
368	A	427	LYS	1	0.791	0.865	36.781	0.067	0.067	0.000	0.000	0.000	0.000
369	A	428	GLU	-1	-0.785	-0.841	36.545	-0.026	-0.026	0.000	0.000	0.000	0.000
370	A	429	ILE	0	-0.037	-0.027	31.975	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	430	LEU	0	-0.020	0.009	35.453	0.005	0.005	0.000	0.000	0.000	0.000
372	A	431	LEU	0	0.012	-0.003	31.832	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	432	ASP	-1	-0.769	-0.890	34.952	0.014	0.014	0.000	0.000	0.000	0.000
374	A	433	LYS	1	0.803	0.916	36.707	-0.022	-0.022	0.000	0.000	0.000	0.000
375	A	434	ASP	-1	-0.864	-0.929	37.349	0.037	0.037	0.000	0.000	0.000	0.000
376	A	435	SER	0	-0.023	0.010	34.019	0.006	0.006	0.000	0.000	0.000	0.000
377	A	436	LYS	1	0.874	0.894	31.946	-0.055	-0.055	0.000	0.000	0.000	0.000
378	A	437	TYR	0	0.020	0.007	30.021	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	438	HIS	0	0.030	0.035	26.567	0.013	0.013	0.000	0.000	0.000	0.000
380	A	439	ILE	0	-0.014	-0.012	28.848	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	440	ASP	-1	-0.800	-0.878	24.272	0.099	0.099	0.000	0.000	0.000	0.000
382	A	441	LYS	1	0.824	0.892	25.575	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	442	VAL	0	-0.001	0.012	28.818	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	443	THR	0	0.032	0.022	29.808	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	444	GLU	-1	-0.779	-0.888	32.949	0.011	0.011	0.000	0.000	0.000	0.000
386	A	445	VAL	0	-0.001	-0.001	35.412	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	446	ILE	0	-0.004	0.006	37.913	0.004	0.004	0.000	0.000	0.000	0.000
388	A	447	ILE	0	-0.002	-0.004	39.417	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	448	LYS	1	0.873	0.916	43.095	0.036	0.036	0.000	0.000	0.000	0.000
390	A	449	GLY	0	0.020	0.018	45.769	0.002	0.002	0.000	0.000	0.000	0.000
391	A	450	VAL	0	-0.034	-0.011	45.780	0.003	0.003	0.000	0.000	0.000	0.000
392	A	451	LYS	1	0.840	0.921	40.310	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	452	ARG	1	0.802	0.893	39.714	0.014	0.014	0.000	0.000	0.000	0.000
394	A	453	TYR	0	-0.046	-0.048	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	454	VAL	0	0.003	0.006	32.063	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	455	VAL	0	0.007	-0.005	32.441	0.005	0.005	0.000	0.000	0.000	0.000
397	A	456	ASP	-1	-0.776	-0.836	27.142	-0.013	-0.013	0.000	0.000	0.000	0.000
398	A	457	ALA	0	0.006	-0.001	28.433	0.012	0.012	0.000	0.000	0.000	0.000
399	A	458	THR	0	-0.009	-0.012	23.337	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	459	LEU	0	-0.031	-0.021	26.499	0.011	0.011	0.000	0.000	0.000	0.000
401	A	460	LEU	0	-0.011	-0.012	26.400	0.006	0.006	0.000	0.000	0.000	0.000
402	A	461	THR	0	-0.025	-0.006	24.957	-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)