FMO DATABASE

FMODB ID: V5KZ1

Calculation Name: 4APL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4APL

Chain ID: A

ChEMBL ID:

UniProt ID: A2A114

Base Structure: X-ray

Registration Date: 2023-06-22

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	396
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7012776.943778
FMO2-HF: Nuclear repulsion	6849970.557018
FMO2-HF: Total energy	-162806.38676
FMO2-MP2: Total energy	-163272.332619

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:62:THR)

Summations of interaction energy for fragment #1(A:62: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.
-21.46	-21.576	18.901	-9.19	-9.596	-0.022

Interaction energy analysis for fragmet #1(A:62: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 : 0.007

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	64	GLN	0	-0.053	-0.029	2.737	-0.437	2.102	0.068	-1.213	-1.394	0.002
4	A	65	ASN	0	0.031	0.005	3.888	-0.067	0.211	0.003	-0.105	-0.176	-0.001
5	A	66	PRO	0	0.015	0.011	5.334	0.185	0.185	0.000	0.000	0.000	0.000
6	A	67	PHE	0	0.023	-0.014	6.755	0.060	0.060	0.000	0.000	0.000	0.000
7	A	68	GLN	0	0.003	0.011	9.153	0.040	0.040	0.000	0.000	0.000	0.000
8	A	69	THR	0	0.009	0.012	9.880	0.002	0.002	0.000	0.000	0.000	0.000
9	A	70	PRO	0	0.012	-0.010	11.439	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	71	GLU	-1	-0.911	-0.944	15.203	0.072	0.072	0.000	0.000	0.000	0.000
11	A	72	LEU	0	0.005	-0.001	11.178	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	73	LYS	1	0.884	0.962	14.100	0.085	0.085	0.000	0.000	0.000	0.000
13	A	74	ALA	0	0.056	0.028	15.546	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	75	PHE	0	-0.023	-0.012	17.245	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	76	LEU	0	-0.023	-0.018	14.176	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	77	GLU	-1	-0.899	-0.964	18.404	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	78	ARG	1	0.762	0.885	20.697	0.025	0.025	0.000	0.000	0.000	0.000
18	A	79	TYR	0	-0.054	-0.039	20.756	0.002	0.002	0.000	0.000	0.000	0.000
19	A	80	ASN	0	-0.032	-0.015	21.930	0.000	0.000	0.000	0.000	0.000	0.000
20	A	81	VAL	0	0.000	0.003	24.253	0.010	0.010	0.000	0.000	0.000	0.000
21	A	82	THR	0	-0.007	-0.037	26.535	0.008	0.008	0.000	0.000	0.000	0.000
22	A	83	LEU	0	-0.049	-0.009	22.169	0.004	0.004	0.000	0.000	0.000	0.000
23	A	84	HIS	0	-0.005	-0.015	26.376	0.011	0.011	0.000	0.000	0.000	0.000
24	A	85	HIS	0	-0.037	-0.016	28.865	0.007	0.007	0.000	0.000	0.000	0.000
25	A	86	GLN	0	-0.033	-0.018	30.603	0.004	0.004	0.000	0.000	0.000	0.000
26	A	87	SER	0	0.010	-0.006	32.355	0.002	0.002	0.000	0.000	0.000	0.000
27	A	88	GLY	0	0.049	0.036	33.894	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	89	VAL	0	-0.044	-0.043	32.405	0.003	0.003	0.000	0.000	0.000	0.000
29	A	90	ASN	0	0.022	0.027	35.797	0.006	0.006	0.000	0.000	0.000	0.000
30	A	91	VAL	0	-0.016	-0.017	38.297	0.004	0.004	0.000	0.000	0.000	0.000
31	A	92	ASP	-1	-0.777	-0.856	38.561	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	93	LEU	0	-0.059	-0.054	39.834	0.004	0.004	0.000	0.000	0.000	0.000
33	A	94	GLY	0	0.088	0.050	38.631	0.000	0.000	0.000	0.000	0.000	0.000
34	A	95	GLN	0	-0.080	-0.032	39.666	0.000	0.000	0.000	0.000	0.000	0.000
35	A	96	ASP	-1	-0.759	-0.855	42.272	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	97	LYS	1	0.756	0.860	44.226	0.026	0.026	0.000	0.000	0.000	0.000
37	A	98	GLU	-1	-0.903	-0.945	48.668	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	99	VAL	0	0.020	0.001	52.374	0.001	0.001	0.000	0.000	0.000	0.000
39	A	100	ASP	-1	-0.781	-0.871	55.190	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	101	GLY	0	-0.004	0.006	57.422	0.000	0.000	0.000	0.000	0.000	0.000
41	A	102	LYS	1	0.874	0.949	55.522	0.021	0.021	0.000	0.000	0.000	0.000
42	A	103	LEU	0	0.004	0.009	48.814	0.000	0.000	0.000	0.000	0.000	0.000
43	A	104	TYR	0	-0.005	-0.012	50.518	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	105	ARG	1	0.845	0.930	42.204	0.042	0.042	0.000	0.000	0.000	0.000
45	A	106	GLU	-1	-0.720	-0.811	44.328	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	107	ALA	0	-0.028	0.000	41.726	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	108	ALA	0	-0.009	-0.031	38.672	0.002	0.002	0.000	0.000	0.000	0.000
48	A	109	GLY	0	0.010	-0.006	35.684	0.000	0.000	0.000	0.000	0.000	0.000
49	A	110	LEU	0	0.006	0.015	32.985	0.004	0.004	0.000	0.000	0.000	0.000
50	A	111	CYS	0	-0.064	0.016	27.147	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	112	PRO	0	-0.027	0.002	33.291	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	113	VAL	0	-0.029	-0.023	34.078	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	114	TRP	0	0.018	-0.008	33.880	0.004	0.004	0.000	0.000	0.000	0.000
54	A	115	GLY	0	-0.002	-0.014	36.642	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	116	LYS	1	0.772	0.920	38.606	0.043	0.043	0.000	0.000	0.000	0.000
56	A	117	TYR	0	-0.051	-0.021	40.216	0.003	0.003	0.000	0.000	0.000	0.000
57	A	118	ILE	0	-0.015	-0.001	43.742	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	119	GLN	0	-0.013	-0.014	46.267	0.003	0.003	0.000	0.000	0.000	0.000
59	A	120	LEU	0	-0.019	-0.012	48.213	0.000	0.000	0.000	0.000	0.000	0.000
60	A	121	HIS	0	-0.065	-0.022	49.383	0.002	0.002	0.000	0.000	0.000	0.000
61	A	122	GLN	0	0.038	-0.005	54.357	0.001	0.001	0.000	0.000	0.000	0.000
62	A	123	PRO	0	-0.011	0.009	57.659	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	124	ASN	0	0.002	0.016	57.078	0.000	0.000	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.803	0.891	60.656	0.021	0.021	0.000	0.000	0.000	0.000
65	A	126	PRO	0	0.017	0.012	63.382	0.000	0.000	0.000	0.000	0.000	0.000
66	A	127	PRO	0	-0.045	-0.026	64.600	0.000	0.000	0.000	0.000	0.000	0.000
67	A	128	TYR	0	-0.022	-0.038	59.850	0.000	0.000	0.000	0.000	0.000	0.000
68	A	129	LYS	1	0.808	0.883	57.563	0.019	0.019	0.000	0.000	0.000	0.000
69	A	130	ASN	0	-0.013	0.002	53.886	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	131	ASN	0	0.007	-0.003	52.040	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.079	0.032	45.640	0.001	0.001	0.000	0.000	0.000	0.000
72	A	133	LEU	0	-0.029	-0.011	47.879	0.001	0.001	0.000	0.000	0.000	0.000
73	A	134	GLU	-1	-0.808	-0.884	51.933	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	135	ASP	-1	-0.805	-0.874	55.164	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	136	ILE	0	-0.030	0.011	55.593	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	137	PRO	0	-0.043	-0.007	58.079	0.001	0.001	0.000	0.000	0.000	0.000
77	A	138	THR	0	0.007	-0.026	61.683	0.000	0.000	0.000	0.000	0.000	0.000
78	A	139	GLU	-1	-0.841	-0.934	64.829	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	140	ALA	0	-0.027	-0.017	67.418	0.000	0.000	0.000	0.000	0.000	0.000
80	A	141	GLU	-1	-0.886	-0.924	64.317	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	142	TYR	0	-0.016	-0.028	64.716	0.000	0.000	0.000	0.000	0.000	0.000
82	A	143	GLN	0	-0.044	-0.041	66.372	0.000	0.000	0.000	0.000	0.000	0.000
83	A	144	LYS	1	0.871	0.948	69.399	0.014	0.014	0.000	0.000	0.000	0.000
84	A	145	SER	0	-0.036	-0.031	65.748	0.000	0.000	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.003	0.021	67.798	0.000	0.000	0.000	0.000	0.000	0.000
86	A	147	ASN	0	-0.011	0.018	64.522	0.000	0.000	0.000	0.000	0.000	0.000
87	A	148	PRO	0	0.039	0.030	60.140	0.000	0.000	0.000	0.000	0.000	0.000
88	A	149	LEU	0	-0.017	-0.009	58.256	0.001	0.001	0.000	0.000	0.000	0.000
89	A	150	PRO	0	-0.018	-0.001	60.011	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	151	GLY	0	-0.001	0.001	59.134	0.000	0.000	0.000	0.000	0.000	0.000
91	A	152	GLY	0	-0.020	-0.018	54.895	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	153	PHE	0	0.009	-0.008	48.711	0.000	0.000	0.000	0.000	0.000	0.000
93	A	154	ASN	0	-0.006	-0.006	52.501	0.000	0.000	0.000	0.000	0.000	0.000
94	A	155	MET	0	0.002	-0.012	53.243	0.000	0.000	0.000	0.000	0.000	0.000
95	A	156	ASN	0	0.003	-0.001	55.045	0.001	0.001	0.000	0.000	0.000	0.000
96	A	157	PHE	0	0.041	0.026	57.713	0.001	0.001	0.000	0.000	0.000	0.000
97	A	158	VAL	0	-0.002	-0.013	58.876	0.000	0.000	0.000	0.000	0.000	0.000
98	A	159	THR	0	0.010	0.006	58.960	0.000	0.000	0.000	0.000	0.000	0.000
99	A	160	PRO	0	0.032	0.003	60.931	0.000	0.000	0.000	0.000	0.000	0.000
100	A	161	ALA	0	-0.036	-0.014	62.843	0.000	0.000	0.000	0.000	0.000	0.000
101	A	162	GLY	0	0.008	0.007	64.765	0.000	0.000	0.000	0.000	0.000	0.000
102	A	163	GLN	0	-0.049	-0.022	59.688	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	164	ARG	1	0.792	0.877	57.332	0.014	0.014	0.000	0.000	0.000	0.000
104	A	165	ILE	0	-0.006	0.004	53.764	0.000	0.000	0.000	0.000	0.000	0.000
105	A	166	SER	0	0.037	0.018	52.419	0.000	0.000	0.000	0.000	0.000	0.000
106	A	167	PRO	0	0.020	0.020	52.144	0.000	0.000	0.000	0.000	0.000	0.000
107	A	168	TYR	0	-0.012	-0.011	51.107	0.001	0.001	0.000	0.000	0.000	0.000
108	A	169	PRO	0	0.018	0.007	50.776	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	170	MET	0	0.021	0.037	44.870	0.001	0.001	0.000	0.000	0.000	0.000
110	A	171	GLU	-1	-0.860	-0.936	49.096	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	172	LEU	0	-0.037	-0.011	51.299	0.001	0.001	0.000	0.000	0.000	0.000
112	A	173	LEU	0	0.004	0.002	47.085	0.001	0.001	0.000	0.000	0.000	0.000
113	A	174	GLU	-1	-0.839	-0.911	46.437	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	175	LYS	1	0.831	0.913	48.737	0.005	0.005	0.000	0.000	0.000	0.000
115	A	176	SER	0	0.009	0.030	50.716	0.001	0.001	0.000	0.000	0.000	0.000
116	A	177	SER	0	0.033	0.002	49.913	0.000	0.000	0.000	0.000	0.000	0.000
117	A	178	LYS	1	0.890	0.936	49.796	0.004	0.004	0.000	0.000	0.000	0.000
118	A	179	ILE	0	-0.020	0.005	45.384	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	180	LYS	1	0.819	0.877	42.808	0.003	0.003	0.000	0.000	0.000	0.000
120	A	181	ALA	0	0.015	0.039	40.228	0.001	0.001	0.000	0.000	0.000	0.000
121	A	182	SER	0	-0.052	-0.056	37.229	0.001	0.001	0.000	0.000	0.000	0.000
122	A	183	THR	0	-0.008	0.007	36.672	0.001	0.001	0.000	0.000	0.000	0.000
123	A	184	GLU	-1	-0.795	-0.862	39.243	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	185	LEU	0	0.039	0.014	37.066	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	186	GLY	0	0.059	0.022	39.390	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	187	LYS	1	0.911	0.945	39.896	0.004	0.004	0.000	0.000	0.000	0.000
127	A	188	CYS	0	-0.081	-0.014	43.367	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	189	ALA	0	0.064	0.036	40.182	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	190	GLU	-1	-0.719	-0.841	42.129	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	191	PHE	0	-0.048	-0.029	43.628	0.000	0.000	0.000	0.000	0.000	0.000
131	A	192	ALA	0	0.053	0.028	44.278	0.000	0.000	0.000	0.000	0.000	0.000
132	A	193	TYR	0	-0.034	0.002	42.902	0.000	0.000	0.000	0.000	0.000	0.000
133	A	194	LYS	1	0.766	0.867	45.122	0.010	0.010	0.000	0.000	0.000	0.000
134	A	195	THR	0	-0.041	-0.018	48.567	0.001	0.001	0.000	0.000	0.000	0.000
135	A	196	THR	0	-0.066	-0.041	49.685	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	197	ALA	0	0.026	0.017	50.853	0.001	0.001	0.000	0.000	0.000	0.000
137	A	198	MET	0	-0.050	-0.027	53.473	0.001	0.001	0.000	0.000	0.000	0.000
138	A	199	ASP	-1	-0.756	-0.843	57.071	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	200	LYS	1	0.815	0.873	59.053	0.017	0.017	0.000	0.000	0.000	0.000
140	A	201	SER	0	-0.084	-0.055	61.861	0.001	0.001	0.000	0.000	0.000	0.000
141	A	202	ASN	0	-0.092	-0.044	61.373	0.001	0.001	0.000	0.000	0.000	0.000
142	A	203	GLN	0	-0.049	-0.027	59.321	0.001	0.001	0.000	0.000	0.000	0.000
143	A	204	ALA	0	0.024	0.004	54.487	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	205	THR	0	0.025	0.021	52.500	0.000	0.000	0.000	0.000	0.000	0.000
145	A	206	GLN	0	0.021	0.008	47.733	0.000	0.000	0.000	0.000	0.000	0.000
146	A	207	TYR	0	0.013	0.013	47.555	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	208	ARG	1	0.812	0.888	45.124	0.020	0.020	0.000	0.000	0.000	0.000
148	A	209	TYR	0	0.001	0.016	46.756	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	210	PRO	0	0.001	0.011	43.925	0.000	0.000	0.000	0.000	0.000	0.000
150	A	211	PHE	0	-0.017	-0.019	40.162	0.002	0.002	0.000	0.000	0.000	0.000
151	A	212	VAL	0	0.007	-0.003	43.544	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	213	TYR	0	-0.042	-0.054	41.932	0.002	0.002	0.000	0.000	0.000	0.000
153	A	214	ASP	-1	-0.787	-0.905	43.754	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	215	SER	0	0.048	0.015	41.760	0.001	0.001	0.000	0.000	0.000	0.000
155	A	216	LYS	1	0.854	0.923	44.498	0.023	0.023	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.901	0.951	46.848	0.017	0.017	0.000	0.000	0.000	0.000
157	A	218	ARG	1	0.808	0.869	45.313	0.009	0.009	0.000	0.000	0.000	0.000
158	A	219	LEU	0	-0.025	0.006	48.189	0.001	0.001	0.000	0.000	0.000	0.000
159	A	221	TYR	0	0.013	0.001	47.745	0.001	0.001	0.000	0.000	0.000	0.000
160	A	222	ILE	0	0.040	0.015	47.816	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	223	LEU	0	-0.036	-0.016	46.515	0.000	0.000	0.000	0.000	0.000	0.000
162	A	224	SER	0	0.028	0.001	50.013	0.000	0.000	0.000	0.000	0.000	0.000
163	A	225	VAL	0	-0.040	-0.004	50.646	0.000	0.000	0.000	0.000	0.000	0.000
164	A	226	SER	0	0.005	-0.019	47.242	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	227	MET	0	-0.017	0.004	46.710	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	228	GLN	0	-0.005	-0.020	42.258	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	229	ARG	1	0.868	0.893	41.538	0.048	0.048	0.000	0.000	0.000	0.000
168	A	230	MET	0	-0.037	0.006	46.868	0.001	0.001	0.000	0.000	0.000	0.000
169	A	231	GLU	-1	-0.818	-0.901	46.338	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	232	GLY	0	0.054	0.015	51.075	0.000	0.000	0.000	0.000	0.000	0.000
171	A	233	SER	0	0.067	0.021	53.685	0.001	0.001	0.000	0.000	0.000	0.000
172	A	234	LYS	1	0.849	0.929	55.680	0.032	0.032	0.000	0.000	0.000	0.000
173	A	235	TYR	0	-0.038	-0.029	53.954	0.000	0.000	0.000	0.000	0.000	0.000
174	A	236	CYS	0	-0.044	-0.007	52.149	0.000	0.000	0.000	0.000	0.000	0.000
175	A	237	SER	0	0.003	0.011	56.964	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	238	THR	0	0.024	-0.007	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	239	ASN	0	-0.037	-0.045	56.507	0.001	0.001	0.000	0.000	0.000	0.000
178	A	240	ASP	-1	-0.792	-0.886	58.934	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	241	ASP	-1	-0.922	-0.929	59.478	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	242	PRO	0	-0.011	-0.029	59.005	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	243	VAL	0	0.009	-0.005	62.332	0.000	0.000	0.000	0.000	0.000	0.000
182	A	244	ASN	0	-0.043	-0.012	64.824	0.001	0.001	0.000	0.000	0.000	0.000
183	A	245	LEU	0	0.010	0.017	59.773	0.000	0.000	0.000	0.000	0.000	0.000
184	A	246	THR	0	0.024	0.013	60.823	0.000	0.000	0.000	0.000	0.000	0.000
185	A	247	TRP	0	0.009	-0.003	54.662	0.000	0.000	0.000	0.000	0.000	0.000
186	A	248	TYR	0	0.021	0.028	53.461	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	250	PHE	0	0.016	-0.003	48.607	0.001	0.001	0.000	0.000	0.000	0.000
188	A	251	GLU	-1	-0.809	-0.889	44.914	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	252	PRO	0	-0.031	-0.006	41.178	0.002	0.002	0.000	0.000	0.000	0.000
190	A	253	GLN	0	-0.036	-0.008	41.351	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	254	LYS	1	0.892	0.956	34.105	0.055	0.055	0.000	0.000	0.000	0.000
192	A	255	SER	0	0.026	0.000	39.816	0.000	0.000	0.000	0.000	0.000	0.000
193	A	256	PRO	0	0.035	0.010	38.013	0.000	0.000	0.000	0.000	0.000	0.000
194	A	257	THR	0	-0.039	-0.026	39.053	0.001	0.001	0.000	0.000	0.000	0.000
195	A	258	ALA	0	0.005	0.010	41.902	0.003	0.003	0.000	0.000	0.000	0.000
196	A	259	ASN	0	0.019	-0.008	42.218	0.000	0.000	0.000	0.000	0.000	0.000
197	A	260	HIS	0	-0.008	-0.007	39.178	0.002	0.002	0.000	0.000	0.000	0.000
198	A	261	ASN	0	-0.063	-0.027	39.966	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	262	LEU	0	-0.008	0.016	42.380	0.002	0.002	0.000	0.000	0.000	0.000
200	A	263	ILE	0	-0.020	-0.015	37.627	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	264	PHE	0	0.049	0.031	39.771	0.002	0.002	0.000	0.000	0.000	0.000
202	A	265	GLY	0	0.030	0.006	38.876	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	266	SER	0	0.016	0.011	38.715	0.003	0.003	0.000	0.000	0.000	0.000
204	A	267	ALA	0	0.038	0.003	40.769	0.001	0.001	0.000	0.000	0.000	0.000
205	A	268	TYR	0	-0.043	-0.050	39.049	0.003	0.003	0.000	0.000	0.000	0.000
206	A	269	VAL	0	-0.015	0.012	36.135	0.001	0.001	0.000	0.000	0.000	0.000
207	A	270	GLY	0	-0.014	-0.025	37.567	0.002	0.002	0.000	0.000	0.000	0.000
208	A	271	LYS	1	0.806	0.891	37.034	0.019	0.019	0.000	0.000	0.000	0.000
209	A	272	ASP	-1	-0.825	-0.894	35.612	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	273	PRO	0	-0.028	-0.011	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	274	ASP	-1	-0.740	-0.849	35.137	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	275	ALA	0	-0.024	-0.007	31.976	0.001	0.001	0.000	0.000	0.000	0.000
213	A	276	PHE	0	0.031	-0.001	30.686	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	277	LEU	0	-0.008	0.003	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	278	THR	0	-0.013	-0.002	26.879	0.001	0.001	0.000	0.000	0.000	0.000
216	A	279	LYS	1	0.876	0.928	26.123	0.016	0.016	0.000	0.000	0.000	0.000
217	A	281	PRO	0	0.059	0.048	25.685	0.006	0.006	0.000	0.000	0.000	0.000
218	A	282	ASN	0	-0.032	-0.029	27.216	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	283	GLN	0	0.002	0.022	27.531	0.004	0.004	0.000	0.000	0.000	0.000
220	A	284	ALA	0	0.002	0.009	27.097	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	285	LEU	0	0.016	0.001	19.699	0.007	0.007	0.000	0.000	0.000	0.000
222	A	286	LYS	1	0.816	0.867	23.153	0.016	0.016	0.000	0.000	0.000	0.000
223	A	287	GLY	0	-0.010	0.007	21.591	0.008	0.008	0.000	0.000	0.000	0.000
224	A	288	TYR	0	-0.011	-0.027	14.893	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	289	ARG	1	0.742	0.881	17.975	0.209	0.209	0.000	0.000	0.000	0.000
226	A	290	PHE	0	0.038	0.008	17.446	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	291	GLY	0	0.049	0.010	15.824	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	292	HIS	0	-0.044	-0.041	15.264	0.038	0.038	0.000	0.000	0.000	0.000
229	A	293	TRP	0	0.027	0.011	4.954	0.161	0.161	0.000	0.000	0.000	0.000
230	A	294	THR	0	0.020	-0.010	11.382	0.095	0.095	0.000	0.000	0.000	0.000
231	A	295	ASN	0	-0.072	-0.034	11.186	-0.097	-0.097	0.000	0.000	0.000	0.000
232	A	296	GLY	0	0.021	0.020	7.241	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	297	ARG	1	0.725	0.806	6.147	-0.259	-0.259	0.000	0.000	0.000	0.000
234	A	298	CYS	0	-0.106	-0.025	8.342	0.222	0.222	0.000	0.000	0.000	0.000
235	A	299	HIS	1	0.815	0.909	10.999	0.697	0.697	0.000	0.000	0.000	0.000
236	A	300	ASP	-1	-0.714	-0.833	14.473	-0.227	-0.227	0.000	0.000	0.000	0.000
237	A	301	TYR	0	-0.012	-0.044	17.321	0.002	0.002	0.000	0.000	0.000	0.000
238	A	302	THR	0	-0.107	-0.074	20.186	0.011	0.011	0.000	0.000	0.000	0.000
239	A	303	GLU	-1	-0.772	-0.838	15.692	-0.503	-0.503	0.000	0.000	0.000	0.000
240	A	304	LEU	0	-0.051	-0.013	17.752	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	305	ALA	0	0.013	-0.002	21.285	0.023	0.023	0.000	0.000	0.000	0.000
242	A	306	ASP	-1	-0.887	-0.925	24.185	-0.190	-0.190	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.021	-0.022	23.042	0.017	0.017	0.000	0.000	0.000	0.000
244	A	308	TRP	0	-0.049	-0.007	26.016	0.009	0.009	0.000	0.000	0.000	0.000
245	A	309	ILE	0	-0.005	-0.017	24.991	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	310	GLU	-1	-0.842	-0.907	28.918	-0.084	-0.084	0.000	0.000	0.000	0.000
247	A	311	ALA	0	-0.024	-0.022	31.376	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	312	VAL	0	-0.040	-0.023	31.645	0.003	0.003	0.000	0.000	0.000	0.000
249	A	313	ASP	-1	-0.857	-0.903	34.083	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	314	SER	0	-0.062	-0.046	34.039	0.003	0.003	0.000	0.000	0.000	0.000
251	A	315	LYS	1	0.888	0.922	29.617	0.048	0.048	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.048	0.026	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	317	GLN	0	-0.010	-0.026	34.602	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	318	CYS	0	-0.067	-0.002	28.068	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	319	TRP	0	-0.003	-0.011	31.172	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	320	VAL	0	0.026	0.024	32.102	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	321	LYS	1	0.875	0.936	32.552	0.078	0.078	0.000	0.000	0.000	0.000
258	A	322	THR	0	-0.056	-0.033	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	323	PHE	0	0.014	0.000	31.375	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	324	THR	0	-0.034	-0.030	34.581	0.004	0.004	0.000	0.000	0.000	0.000
261	A	325	ASN	0	-0.055	-0.029	31.837	0.000	0.000	0.000	0.000	0.000	0.000
262	A	326	ASP	-1	-0.843	-0.931	35.584	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	327	GLU	-1	-0.779	-0.858	31.906	-0.107	-0.107	0.000	0.000	0.000	0.000
264	A	328	VAL	0	-0.063	-0.001	32.678	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	329	ALA	0	0.052	0.031	32.014	0.004	0.004	0.000	0.000	0.000	0.000
266	A	330	SER	0	-0.019	-0.026	33.978	0.006	0.006	0.000	0.000	0.000	0.000
267	A	331	ASP	-1	-0.707	-0.809	37.766	-0.055	-0.055	0.000	0.000	0.000	0.000
268	A	332	GLN	0	0.016	0.007	39.984	0.003	0.003	0.000	0.000	0.000	0.000
269	A	333	PRO	0	0.023	0.025	42.698	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	334	ARG	1	0.892	0.927	39.591	0.063	0.063	0.000	0.000	0.000	0.000
271	A	335	THR	0	-0.048	-0.039	46.422	0.001	0.001	0.000	0.000	0.000	0.000
272	A	336	TYR	0	0.005	0.007	46.255	0.000	0.000	0.000	0.000	0.000	0.000
273	A	337	PRO	0	-0.022	-0.002	51.940	0.001	0.001	0.000	0.000	0.000	0.000
274	A	338	LEU	0	0.022	0.015	49.193	0.001	0.001	0.000	0.000	0.000	0.000
275	A	339	THR	0	-0.030	-0.015	52.781	0.001	0.001	0.000	0.000	0.000	0.000
276	A	340	SER	0	-0.094	-0.055	55.139	0.002	0.002	0.000	0.000	0.000	0.000
277	A	341	GLN	0	-0.013	-0.022	57.301	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	342	HIS	0	-0.007	-0.009	53.307	0.000	0.000	0.000	0.000	0.000	0.000
279	A	343	SER	0	-0.013	-0.032	58.091	0.001	0.001	0.000	0.000	0.000	0.000
280	A	344	TRP	0	0.000	-0.016	59.481	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	345	ASN	0	-0.002	0.002	60.312	0.000	0.000	0.000	0.000	0.000	0.000
282	A	346	ASP	-1	-0.830	-0.870	56.458	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	347	TRP	0	0.038	0.004	54.298	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	348	TRP	0	-0.031	-0.015	51.196	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	349	PRO	0	0.013	0.016	47.729	0.000	0.000	0.000	0.000	0.000	0.000
286	A	350	VAL	0	0.005	0.001	50.196	0.000	0.000	0.000	0.000	0.000	0.000
287	A	351	HIS	0	-0.044	-0.032	46.542	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	352	GLU	-1	-0.853	-0.935	48.298	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	353	LYS	1	0.900	0.952	46.734	0.036	0.036	0.000	0.000	0.000	0.000
290	A	354	ASP	-1	-0.980	-1.000	45.352	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	355	GLN	0	0.032	0.011	43.747	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	356	PRO	0	-0.030	-0.009	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	357	HIS	0	-0.002	0.001	38.227	0.000	0.000	0.000	0.000	0.000	0.000
294	A	358	SER	0	-0.044	-0.052	34.574	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	359	GLY	0	0.012	0.006	33.331	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	360	GLY	0	0.015	0.001	30.764	0.000	0.000	0.000	0.000	0.000	0.000
297	A	361	ASP	-1	-0.857	-0.909	28.270	-0.111	-0.111	0.000	0.000	0.000	0.000
298	A	362	GLY	0	0.023	-0.007	29.078	0.007	0.007	0.000	0.000	0.000	0.000
299	A	363	ARG	1	0.702	0.840	27.884	0.118	0.118	0.000	0.000	0.000	0.000
300	A	364	ASN	0	-0.023	-0.013	28.139	0.010	0.010	0.000	0.000	0.000	0.000
301	A	365	TYR	0	0.016	0.011	24.197	0.011	0.011	0.000	0.000	0.000	0.000
302	A	366	GLY	0	0.055	0.004	25.018	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	367	PHE	0	-0.051	-0.011	20.749	0.007	0.007	0.000	0.000	0.000	0.000
304	A	368	PHE	0	0.011	0.014	25.103	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	369	TYR	0	0.018	-0.011	23.834	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	370	PHE	0	-0.005	0.002	25.349	0.009	0.009	0.000	0.000	0.000	0.000
307	A	371	ASP	-1	-0.781	-0.876	25.483	-0.133	-0.133	0.000	0.000	0.000	0.000
308	A	372	SER	0	0.016	0.014	25.800	0.008	0.008	0.000	0.000	0.000	0.000
309	A	373	ASN	0	-0.031	-0.018	26.970	0.006	0.006	0.000	0.000	0.000	0.000
310	A	374	GLY	0	0.044	0.024	29.128	0.007	0.007	0.000	0.000	0.000	0.000
311	A	375	LYS	1	0.837	0.902	30.499	0.103	0.103	0.000	0.000	0.000	0.000
312	A	376	GLY	0	0.052	0.037	30.202	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	377	LYS	1	0.863	0.913	28.220	0.124	0.124	0.000	0.000	0.000	0.000
314	A	379	ALA	0	0.019	0.019	24.191	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	380	LEU	0	0.017	0.006	25.972	0.003	0.003	0.000	0.000	0.000	0.000
316	A	381	SER	0	0.051	0.023	23.662	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	382	HIS	0	0.029	0.005	25.708	0.009	0.009	0.000	0.000	0.000	0.000
318	A	383	LYS	1	0.837	0.917	17.705	0.271	0.271	0.000	0.000	0.000	0.000
319	A	384	ALA	0	0.046	0.041	21.540	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	385	PRO	0	-0.036	-0.009	17.891	-0.027	-0.027	0.000	0.000	0.000	0.000
321	A	386	ASP	-1	-0.775	-0.863	14.310	-0.376	-0.376	0.000	0.000	0.000	0.000
322	A	388	LEU	0	0.020	0.028	12.871	0.027	0.027	0.000	0.000	0.000	0.000
323	A	389	VAL	0	0.012	0.021	12.684	-0.030	-0.030	0.000	0.000	0.000	0.000
324	A	390	SER	0	-0.009	0.002	14.199	0.042	0.042	0.000	0.000	0.000	0.000
325	A	391	ASP	-1	-0.751	-0.881	16.160	-0.148	-0.148	0.000	0.000	0.000	0.000
326	A	392	SER	0	0.014	-0.007	19.399	0.008	0.008	0.000	0.000	0.000	0.000
327	A	393	LYS	1	0.809	0.895	22.189	0.067	0.067	0.000	0.000	0.000	0.000
328	A	394	ALA	0	-0.003	0.028	21.610	0.001	0.001	0.000	0.000	0.000	0.000
329	A	395	VAL	0	-0.075	-0.034	23.736	0.013	0.013	0.000	0.000	0.000	0.000
330	A	396	SER	0	-0.001	-0.006	21.651	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	397	TYR	0	-0.035	-0.021	24.107	0.012	0.012	0.000	0.000	0.000	0.000
332	A	398	THR	0	0.049	0.012	25.945	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	399	ALA	0	0.046	0.034	28.503	0.007	0.007	0.000	0.000	0.000	0.000
334	A	400	LEU	0	0.008	0.005	29.228	0.005	0.005	0.000	0.000	0.000	0.000
335	A	401	GLY	0	0.073	0.043	30.165	0.006	0.006	0.000	0.000	0.000	0.000
336	A	402	SER	0	-0.052	-0.038	31.112	0.000	0.000	0.000	0.000	0.000	0.000
337	A	403	LEU	0	-0.017	-0.009	31.515	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	404	SER	0	-0.025	-0.030	32.103	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	405	GLU	-1	-0.739	-0.845	27.281	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	406	GLU	-1	-0.823	-0.887	28.140	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	407	THR	0	-0.026	-0.020	29.422	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	408	PRO	0	-0.004	0.007	31.621	0.002	0.002	0.000	0.000	0.000	0.000
343	A	409	ASP	-1	-0.817	-0.934	35.377	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	410	ILE	0	-0.026	-0.002	37.493	0.001	0.001	0.000	0.000	0.000	0.000
345	A	411	ILE	0	-0.067	-0.062	32.303	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	412	ILE	0	-0.017	0.010	33.461	0.001	0.001	0.000	0.000	0.000	0.000
347	A	413	PRO	0	-0.030	-0.002	34.462	0.000	0.000	0.000	0.000	0.000	0.000
348	A	414	SER	0	-0.004	-0.017	37.418	0.001	0.001	0.000	0.000	0.000	0.000
349	A	415	ASN	0	-0.026	0.005	35.844	0.001	0.001	0.000	0.000	0.000	0.000
350	A	424	ASP	-1	-0.819	-0.920	21.082	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	425	GLU	-1	-0.878	-0.932	19.827	0.076	0.076	0.000	0.000	0.000	0.000
352	A	426	ALA	0	0.038	0.022	16.755	0.015	0.015	0.000	0.000	0.000	0.000
353	A	427	LEU	0	-0.027	-0.004	15.265	0.017	0.017	0.000	0.000	0.000	0.000
354	A	428	GLN	0	-0.078	-0.045	15.939	0.008	0.008	0.000	0.000	0.000	0.000
355	A	429	CYS	0	-0.040	0.015	9.730	-0.047	-0.047	0.000	0.000	0.000	0.000
356	A	430	ARG	1	0.897	0.915	14.359	-0.180	-0.180	0.000	0.000	0.000	0.000
357	A	431	SER	0	0.019	-0.001	12.683	0.028	0.028	0.000	0.000	0.000	0.000
358	A	432	SER	0	-0.057	-0.029	12.500	0.034	0.034	0.000	0.000	0.000	0.000
359	A	433	GLU	-1	-0.871	-0.915	12.473	0.192	0.192	0.000	0.000	0.000	0.000
360	A	434	PHE	0	-0.036	-0.005	8.051	0.068	0.068	0.000	0.000	0.000	0.000
361	A	435	PRO	0	0.019	0.010	6.065	-0.053	-0.053	0.000	0.000	0.000	0.000
362	A	436	GLU	-1	-0.839	-0.924	7.077	0.307	0.307	0.000	0.000	0.000	0.000
363	A	437	THR	0	-0.022	-0.032	1.777	-9.689	-14.463	13.662	-4.439	-4.449	0.015
364	A	438	PHE	0	0.001	-0.009	3.635	-0.490	0.204	0.012	-0.248	-0.458	0.000
365	A	439	GLY	0	-0.001	0.016	2.035	-12.567	-11.702	5.156	-3.159	-2.862	-0.038
366	A	440	SER	0	-0.012	-0.024	3.865	2.090	2.372	0.000	-0.026	-0.257	0.000
367	A	441	CYS	0	-0.025	0.021	6.215	-0.314	-0.314	0.000	0.000	0.000	0.000
368	A	442	ASP	-1	-0.723	-0.841	9.755	-0.606	-0.606	0.000	0.000	0.000	0.000
369	A	443	VAL	0	0.034	-0.009	11.975	0.090	0.090	0.000	0.000	0.000	0.000
370	A	444	GLN	0	-0.061	-0.016	14.824	0.034	0.034	0.000	0.000	0.000	0.000
371	A	445	ALA	0	-0.031	-0.020	15.212	0.051	0.051	0.000	0.000	0.000	0.000
372	A	473	CYS	0	-0.193	-0.062	14.775	0.005	0.005	0.000	0.000	0.000	0.000
373	A	447	LYS	1	0.812	0.905	12.821	0.439	0.439	0.000	0.000	0.000	0.000
374	A	448	ARG	1	0.893	0.926	7.300	0.827	0.827	0.000	0.000	0.000	0.000
375	A	449	GLN	0	0.032	0.008	4.846	0.187	0.187	0.000	0.000	0.000	0.000
376	A	450	LYS	1	0.828	0.915	6.067	-0.426	-0.426	0.000	0.000	0.000	0.000
377	A	451	THR	0	0.002	0.001	5.207	-0.283	-0.283	0.000	0.000	0.000	0.000
378	A	452	SER	0	0.017	0.011	7.117	0.361	0.361	0.000	0.000	0.000	0.000
379	A	454	VAL	0	0.002	-0.003	12.715	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	455	GLY	0	-0.016	-0.010	16.148	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	456	GLY	0	0.007	0.015	17.880	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	457	GLN	0	0.028	0.009	16.476	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	458	ILE	0	0.026	0.011	10.537	0.023	0.023	0.000	0.000	0.000	0.000
384	A	459	GLN	0	-0.033	0.003	12.370	-0.073	-0.073	0.000	0.000	0.000	0.000
385	A	460	SER	0	-0.011	-0.034	9.965	0.074	0.074	0.000	0.000	0.000	0.000
386	A	461	THR	0	0.004	-0.006	9.855	-0.022	-0.022	0.000	0.000	0.000	0.000
387	A	462	SER	0	0.058	0.038	9.646	-0.207	-0.207	0.000	0.000	0.000	0.000
388	A	463	VAL	0	-0.032	-0.016	9.687	0.156	0.156	0.000	0.000	0.000	0.000
389	A	464	ASP	-1	-0.782	-0.891	11.924	-0.460	-0.460	0.000	0.000	0.000	0.000
390	A	466	THR	0	-0.027	-0.051	10.990	0.131	0.131	0.000	0.000	0.000	0.000
391	A	467	ALA	0	0.024	-0.008	13.355	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	468	GLU	-1	-0.897	-0.927	13.897	-0.047	-0.047	0.000	0.000	0.000	0.000
393	A	469	GLU	-1	-0.788	-0.868	8.496	-0.760	-0.760	0.000	0.000	0.000	0.000
394	A	470	GLN	0	-0.035	-0.050	13.046	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	471	ASN	0	-0.055	-0.022	16.155	0.000	0.000	0.000	0.000	0.000	0.000
396	A	472	ASP	-1	-0.917	-0.944	14.701	-0.159	-0.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:THR)