FMO DATABASE

FMODB ID: N9L8Q

Calculation Name: 5B5R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B5R

Chain ID: A

ChEMBL ID:

UniProt ID: Q5Y4Y6

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7327364.110067
FMO2-HF: Nuclear repulsion	7164081.810821
FMO2-HF: Total energy	-163282.299245
FMO2-MP2: Total energy	-163762.449225

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:0:PRO)

Summations of interaction energy for fragment #1(A:0:PRO)

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.
-12.645	-6.577	0.755	-2.864	-3.96	-0.008

Interaction energy analysis for fragmet #1(A:0:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / 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	2	PRO	0	0.040	0.020	3.838	-0.334	1.182	-0.019	-0.604	-0.894	0.002
4	A	3	VAL	0	0.080	0.042	6.297	0.297	0.297	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.046	-0.023	5.751	0.197	0.197	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.818	-0.924	3.964	-2.708	-2.361	0.000	-0.077	-0.270	0.000
7	A	6	ASP	-1	-0.846	-0.931	6.692	-0.844	-0.844	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.052	-0.033	10.082	0.123	0.123	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.044	-0.034	8.098	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.886	0.952	7.775	0.650	0.650	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.013	0.018	11.821	0.031	0.031	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.010	0.012	14.022	0.038	0.038	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.038	-0.028	13.645	0.025	0.025	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.848	0.920	15.818	0.220	0.220	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.881	-0.931	17.893	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.018	-0.013	18.053	0.013	0.013	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.066	-0.038	19.367	0.023	0.023	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.065	0.046	20.342	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.900	0.934	20.666	0.082	0.082	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.027	0.026	20.402	0.009	0.009	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.898	-0.945	18.653	0.068	0.068	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.068	-0.026	16.018	0.038	0.038	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.035	-0.023	11.247	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.033	0.030	9.855	0.102	0.102	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.069	-0.033	7.295	0.012	0.012	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.822	-0.908	3.318	1.131	2.621	0.073	-0.740	-0.823	-0.006
27	A	26	SER	0	0.016	-0.011	2.460	-3.803	-2.059	0.693	-1.170	-1.268	-0.003
28	A	27	LEU	0	0.044	0.021	4.323	-0.794	-0.705	0.000	-0.022	-0.068	0.000
29	A	28	ILE	0	-0.043	-0.024	5.413	-0.602	-0.602	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.809	-0.904	8.150	1.002	1.002	0.000	0.000	0.000	0.000
31	A	30	PHE	0	0.039	0.032	10.453	-0.273	-0.273	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.904	0.946	11.408	-0.820	-0.820	0.000	0.000	0.000	0.000
33	A	32	HIS	1	0.868	0.926	13.124	-0.979	-0.979	0.000	0.000	0.000	0.000
34	A	33	PHE	0	0.025	0.014	9.894	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.975	1.000	14.242	-0.566	-0.566	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.049	0.009	17.486	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.008	-0.006	20.675	0.005	0.005	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.057	0.008	17.369	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.009	0.008	19.128	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.012	0.012	14.059	0.069	0.069	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.014	-0.004	14.438	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.946	0.974	13.483	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.958	0.998	5.227	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.869	0.928	11.579	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.834	0.923	11.837	0.095	0.095	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.012	0.017	10.629	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.020	-0.041	10.812	0.048	0.048	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.030	-0.016	11.334	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.010	-0.013	12.460	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	TRP	0	0.030	0.004	7.042	0.009	0.009	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.068	0.058	4.820	0.162	0.162	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.033	-0.010	5.286	0.382	0.382	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.946	0.974	6.857	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.011	-0.027	10.080	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.014	0.015	8.734	0.221	0.221	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.836	0.892	10.259	-1.225	-1.225	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.004	-0.014	12.662	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.914	-0.960	15.820	0.666	0.666	0.000	0.000	0.000	0.000
59	A	58	TYR	0	0.000	0.004	18.026	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.013	-0.015	19.882	0.019	0.019	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.011	-0.018	22.325	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.022	-0.023	25.135	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.824	-0.895	23.423	0.316	0.316	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.053	-0.022	24.399	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.068	-0.015	27.933	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.981	-0.978	31.297	0.126	0.126	0.000	0.000	0.000	0.000
67	A	81	PHE	0	0.030	-0.005	23.976	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	82	LYS	1	0.963	0.971	26.634	-0.209	-0.209	0.000	0.000	0.000	0.000
69	A	83	ASN	0	0.019	0.008	28.138	0.004	0.004	0.000	0.000	0.000	0.000
70	A	84	MET	0	-0.034	0.000	28.359	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.043	-0.013	23.790	0.008	0.008	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.855	-0.914	27.410	0.126	0.126	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.032	-0.026	25.204	0.015	0.015	0.000	0.000	0.000	0.000
74	A	88	GLN	0	-0.008	-0.006	25.744	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	89	VAL	0	-0.038	-0.021	25.235	0.012	0.012	0.000	0.000	0.000	0.000
76	A	90	GLN	0	0.017	-0.009	22.945	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	91	GLY	0	-0.019	0.018	24.916	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	92	LEU	0	-0.020	-0.029	23.012	0.015	0.015	0.000	0.000	0.000	0.000
79	A	93	VAL	0	0.015	0.022	17.852	0.003	0.003	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.906	-0.961	20.276	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	95	VAL	0	-0.092	-0.038	16.026	0.001	0.001	0.000	0.000	0.000	0.000
82	A	96	PRO	0	0.068	0.028	13.466	0.000	0.000	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.946	0.992	16.784	0.313	0.313	0.000	0.000	0.000	0.000
84	A	98	THR	0	-0.050	-0.023	15.166	0.028	0.028	0.000	0.000	0.000	0.000
85	A	99	VAL	0	-0.010	-0.008	13.354	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.901	0.960	16.475	0.209	0.209	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.061	0.035	17.571	0.002	0.002	0.000	0.000	0.000	0.000
88	A	102	LYS	1	0.864	0.927	19.135	0.039	0.039	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.032	0.002	20.278	0.021	0.021	0.000	0.000	0.000	0.000
90	A	104	THR	0	-0.026	-0.008	22.417	0.006	0.006	0.000	0.000	0.000	0.000
91	A	105	ALA	0	0.043	0.029	24.889	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	106	GLY	0	-0.015	0.001	27.125	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	107	LEU	0	0.016	-0.007	27.148	0.000	0.000	0.000	0.000	0.000	0.000
94	A	108	SER	0	-0.001	0.028	27.621	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	109	GLN	0	-0.026	-0.041	22.587	0.004	0.004	0.000	0.000	0.000	0.000
96	A	110	SER	0	0.018	0.002	22.866	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	SER	0	0.019	0.016	21.368	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	THR	0	0.019	0.019	20.852	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.037	-0.018	15.269	0.017	0.017	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.907	-0.948	19.913	0.091	0.091	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.001	-0.004	17.873	0.034	0.034	0.000	0.000	0.000	0.000
102	A	116	GLN	0	-0.026	-0.024	20.410	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	117	THR	0	0.031	0.015	20.472	0.029	0.029	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.078	-0.019	21.072	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	119	SER	0	0.036	0.002	21.935	0.024	0.024	0.000	0.000	0.000	0.000
106	A	120	VAL	0	-0.048	-0.022	24.072	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	121	ALA	0	0.054	0.036	26.393	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	122	PRO	0	0.029	-0.004	30.082	0.002	0.002	0.000	0.000	0.000	0.000
109	A	123	SER	0	0.004	-0.005	32.021	0.002	0.002	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.042	0.028	30.578	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	125	LEU	0	0.018	0.015	28.816	0.003	0.003	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.860	-0.946	31.525	0.100	0.100	0.000	0.000	0.000	0.000
113	A	127	ASN	0	-0.031	-0.017	35.109	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.004	0.002	29.926	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	129	LYS	1	0.864	0.945	32.705	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.886	0.950	35.073	-0.092	-0.092	0.000	0.000	0.000	0.000
117	A	131	GLU	-1	-0.960	-0.981	37.072	0.116	0.116	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.932	0.972	33.198	-0.148	-0.148	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.973	1.007	34.897	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.020	-0.009	28.924	0.008	0.008	0.000	0.000	0.000	0.000
121	A	135	SER	0	0.021	-0.008	30.961	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.039	-0.032	32.034	0.003	0.003	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.864	-0.932	33.184	0.128	0.128	0.000	0.000	0.000	0.000
124	A	138	HIS	0	-0.027	-0.006	24.451	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	139	SER	0	0.029	0.009	26.753	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	140	PHE	0	0.067	0.027	19.330	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	141	LEU	0	0.002	0.007	24.394	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	142	ASN	0	-0.021	-0.023	26.335	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	143	GLU	-1	-0.896	-0.949	22.811	0.204	0.204	0.000	0.000	0.000	0.000
130	A	144	MET	0	-0.064	-0.029	20.637	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	145	ARG	1	0.923	0.971	24.068	-0.145	-0.145	0.000	0.000	0.000	0.000
132	A	146	TYR	0	-0.078	-0.030	27.282	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	147	HIS	0	-0.031	-0.023	23.503	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	148	GLU	-1	-0.974	-0.980	24.631	0.075	0.075	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.907	0.956	17.408	-0.275	-0.275	0.000	0.000	0.000	0.000
136	A	150	ASN	0	0.003	-0.010	20.363	0.000	0.000	0.000	0.000	0.000	0.000
137	A	151	LEU	0	-0.015	-0.010	19.750	0.031	0.031	0.000	0.000	0.000	0.000
138	A	152	TYR	0	0.009	0.000	17.869	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	153	VAL	0	0.021	0.009	19.467	0.041	0.041	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.011	0.011	16.339	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	155	MET	0	-0.040	-0.022	19.314	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	156	GLU	-1	-0.846	-0.936	20.187	0.138	0.138	0.000	0.000	0.000	0.000
143	A	157	ALA	0	-0.011	0.005	16.714	0.031	0.031	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.039	0.023	16.336	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	159	GLU	-1	-0.911	-0.973	15.696	0.442	0.442	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.050	0.033	15.916	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	161	LYS	1	0.925	0.977	17.750	-0.121	-0.121	0.000	0.000	0.000	0.000
148	A	162	GLN	0	-0.034	-0.033	20.504	0.001	0.001	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.957	-0.972	18.124	0.245	0.245	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.006	0.013	16.095	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	165	THR	0	-0.024	-0.015	15.654	0.031	0.031	0.000	0.000	0.000	0.000
152	A	166	VAL	0	0.016	0.004	12.320	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	167	GLU	-1	-0.903	-0.959	13.826	-0.181	-0.181	0.000	0.000	0.000	0.000
154	A	168	GLN	0	0.028	0.019	10.150	0.032	0.032	0.000	0.000	0.000	0.000
155	A	169	THR	0	-0.037	-0.001	15.027	0.047	0.047	0.000	0.000	0.000	0.000
156	A	179	PRO	0	0.074	0.042	22.294	0.004	0.004	0.000	0.000	0.000	0.000
157	A	180	SER	0	0.038	-0.006	21.851	0.005	0.005	0.000	0.000	0.000	0.000
158	A	181	LEU	0	0.031	0.031	16.924	0.010	0.010	0.000	0.000	0.000	0.000
159	A	182	ALA	0	-0.005	0.006	21.291	0.005	0.005	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.039	-0.004	24.171	0.011	0.011	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.038	-0.015	21.073	0.007	0.007	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.008	0.015	24.123	0.003	0.003	0.000	0.000	0.000	0.000
163	A	186	LEU	0	-0.079	-0.039	18.365	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	187	GLN	0	0.049	0.038	13.929	0.037	0.037	0.000	0.000	0.000	0.000
165	A	188	GLY	0	-0.018	-0.080	19.029	0.023	0.023	0.000	0.000	0.000	0.000
166	A	189	SER	0	-0.058	-0.036	18.877	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	190	LEU	0	0.011	-0.001	17.466	0.017	0.017	0.000	0.000	0.000	0.000
168	A	191	ASN	0	0.032	0.032	11.643	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	192	ASN	0	-0.033	0.000	14.263	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.008	-0.020	15.020	0.038	0.038	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.918	0.959	8.182	0.957	0.957	0.000	0.000	0.000	0.000
172	A	195	ALA	0	0.019	0.016	12.226	0.015	0.015	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.032	-0.009	8.522	0.039	0.039	0.000	0.000	0.000	0.000
174	A	197	THR	0	0.018	0.006	11.868	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	198	ILE	0	-0.015	-0.002	11.711	0.139	0.139	0.000	0.000	0.000	0.000
176	A	199	PRO	0	0.035	0.010	13.331	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.906	0.925	16.474	-0.197	-0.197	0.000	0.000	0.000	0.000
178	A	201	GLY	0	-0.033	-0.018	18.624	0.026	0.026	0.000	0.000	0.000	0.000
179	A	202	CYS	0	-0.074	-0.015	12.053	0.086	0.086	0.000	0.000	0.000	0.000
180	A	203	VAL	0	-0.005	-0.007	12.511	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.000	-0.007	11.423	0.133	0.133	0.000	0.000	0.000	0.000
182	A	205	ALA	0	0.053	0.020	11.288	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	206	TYR	0	0.011	0.008	10.566	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.903	0.962	15.508	-0.149	-0.149	0.000	0.000	0.000	0.000
185	A	208	VAL	0	-0.026	-0.017	16.566	0.020	0.020	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.889	0.919	19.353	-0.177	-0.177	0.000	0.000	0.000	0.000
187	A	210	LEU	0	-0.070	-0.067	22.202	0.022	0.022	0.000	0.000	0.000	0.000
188	A	211	LEU	0	-0.006	0.004	23.491	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	212	ARG	1	0.834	0.914	25.458	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	213	VAL	0	0.016	0.009	28.030	0.004	0.004	0.000	0.000	0.000	0.000
191	A	214	PHE	0	-0.031	-0.024	30.719	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	215	LEU	0	0.018	0.000	34.375	0.005	0.005	0.000	0.000	0.000	0.000
193	A	216	PHE	0	-0.019	-0.023	37.451	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	ASN	0	0.040	0.034	33.626	0.001	0.001	0.000	0.000	0.000	0.000
195	A	218	LEU	0	0.014	0.013	34.391	0.006	0.006	0.000	0.000	0.000	0.000
196	A	219	TRP	0	-0.028	-0.025	29.379	0.006	0.006	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.793	-0.904	30.717	0.100	0.100	0.000	0.000	0.000	0.000
198	A	221	ILE	0	0.049	0.017	25.566	0.006	0.006	0.000	0.000	0.000	0.000
199	A	222	PRO	0	-0.014	0.017	27.677	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	223	TYR	0	-0.026	-0.024	27.633	0.006	0.006	0.000	0.000	0.000	0.000
201	A	224	ILE	0	0.022	0.020	27.661	0.002	0.002	0.000	0.000	0.000	0.000
202	A	225	CYS	0	-0.021	0.040	24.325	0.008	0.008	0.000	0.000	0.000	0.000
203	A	226	ASN	0	0.052	0.033	26.271	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.826	-0.925	23.991	0.037	0.037	0.000	0.000	0.000	0.000
205	A	228	SER	0	-0.118	-0.051	25.205	0.001	0.001	0.000	0.000	0.000	0.000
206	A	229	MET	0	-0.082	-0.037	27.129	0.005	0.005	0.000	0.000	0.000	0.000
207	A	230	GLN	0	0.020	0.012	25.323	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	231	THR	0	-0.010	-0.003	24.102	0.003	0.003	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.001	0.004	24.599	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	233	PRO	0	0.013	0.012	28.811	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.954	0.989	29.992	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	235	ILE	0	-0.023	0.000	32.673	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	236	ARG	1	0.969	0.982	32.541	-0.049	-0.049	0.000	0.000	0.000	0.000
214	A	237	ARG	1	0.973	0.997	34.329	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	238	VAL	0	-0.011	0.000	39.485	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	239	PRO	0	0.025	0.008	41.660	0.000	0.000	0.000	0.000	0.000	0.000
217	A	240	CYS	0	-0.021	-0.014	43.938	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	241	SER	0	0.046	0.042	45.883	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	242	ALA	0	-0.006	0.004	47.769	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	PHE	0	-0.018	-0.023	46.775	0.002	0.002	0.000	0.000	0.000	0.000
221	A	244	ILE	0	0.045	0.017	40.992	0.000	0.000	0.000	0.000	0.000	0.000
222	A	245	SER	0	-0.020	-0.020	40.971	0.004	0.004	0.000	0.000	0.000	0.000
223	A	246	PRO	0	-0.043	-0.014	36.945	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	247	THR	0	0.023	-0.001	39.006	0.003	0.003	0.000	0.000	0.000	0.000
225	A	248	GLN	0	0.031	0.014	37.099	0.004	0.004	0.000	0.000	0.000	0.000
226	A	264	HIS	0	-0.042	-0.034	21.303	0.010	0.010	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.872	-0.942	15.379	-0.218	-0.218	0.000	0.000	0.000	0.000
228	A	266	ASP	-1	-0.870	-0.912	19.544	-0.143	-0.143	0.000	0.000	0.000	0.000
229	A	267	PHE	0	0.092	0.035	20.371	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	268	LYS	1	0.956	0.975	21.544	0.105	0.105	0.000	0.000	0.000	0.000
231	A	269	THR	0	-0.024	-0.036	19.730	0.007	0.007	0.000	0.000	0.000	0.000
232	A	270	LEU	0	0.027	0.025	15.532	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.963	0.986	18.907	0.162	0.162	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.940	-0.980	21.646	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.867	-0.876	15.346	-0.284	-0.284	0.000	0.000	0.000	0.000
236	A	274	VAL	0	0.047	0.017	16.829	0.003	0.003	0.000	0.000	0.000	0.000
237	A	275	GLN	0	0.016	0.013	19.156	0.001	0.001	0.000	0.000	0.000	0.000
238	A	276	ARG	1	0.896	0.952	20.020	0.148	0.148	0.000	0.000	0.000	0.000
239	A	277	GLU	-1	-0.799	-0.905	16.930	-0.153	-0.153	0.000	0.000	0.000	0.000
240	A	278	THR	0	-0.044	-0.028	20.077	0.010	0.010	0.000	0.000	0.000	0.000
241	A	279	GLN	0	-0.001	-0.010	21.823	0.013	0.013	0.000	0.000	0.000	0.000
242	A	280	GLU	-1	-0.928	-0.968	21.779	-0.083	-0.083	0.000	0.000	0.000	0.000
243	A	281	VAL	0	-0.003	-0.001	19.590	0.010	0.010	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.890	-0.933	22.855	-0.140	-0.140	0.000	0.000	0.000	0.000
245	A	283	LYS	1	0.848	0.935	26.176	0.096	0.096	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.015	0.011	23.674	0.012	0.012	0.000	0.000	0.000	0.000
247	A	285	SER	0	0.033	0.016	27.890	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	286	PRO	0	0.051	0.011	28.950	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	287	VAL	0	0.058	0.036	29.282	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	288	GLY	0	0.030	0.007	27.748	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	289	ARG	1	0.890	0.932	24.682	0.122	0.122	0.000	0.000	0.000	0.000
252	A	290	SER	0	0.034	0.011	24.448	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	291	SER	0	-0.011	-0.008	25.458	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	292	LEU	0	0.001	-0.007	18.663	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	293	LEU	0	0.037	0.017	20.605	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	294	THR	0	-0.014	0.032	21.413	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	295	SER	0	-0.030	-0.023	19.984	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	296	LEU	0	0.005	-0.011	14.760	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	297	SER	0	-0.046	-0.053	17.044	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	298	HIS	0	-0.072	-0.022	18.980	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	299	LEU	0	0.022	-0.005	13.812	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	300	LEU	0	-0.010	0.013	13.557	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	301	GLY	0	-0.012	0.003	14.307	-0.054	-0.054	0.000	0.000	0.000	0.000
264	A	302	LYS	1	0.870	0.913	14.239	0.247	0.247	0.000	0.000	0.000	0.000
265	A	303	LYS	1	0.997	1.014	5.003	2.590	2.590	0.000	0.000	0.000	0.000
266	A	304	LYS	1	0.990	0.981	8.849	0.209	0.209	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.896	-0.951	9.923	-0.113	-0.113	0.000	0.000	0.000	0.000
268	A	306	LEU	0	0.006	0.019	9.325	0.054	0.054	0.000	0.000	0.000	0.000
269	A	307	GLN	0	0.013	-0.011	3.513	-0.147	0.039	0.003	-0.043	-0.146	0.000
270	A	308	ASP	-1	-0.923	-0.955	8.016	0.216	0.216	0.000	0.000	0.000	0.000
271	A	309	LEU	0	-0.045	-0.019	10.995	0.077	0.077	0.000	0.000	0.000	0.000
272	A	310	GLU	-1	-0.916	-0.962	6.239	-0.535	-0.535	0.000	0.000	0.000	0.000
273	A	311	GLN	0	-0.005	-0.001	7.226	0.172	0.172	0.000	0.000	0.000	0.000
274	A	312	LYS	1	0.907	0.950	9.871	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	313	LEU	0	-0.016	0.005	13.202	0.026	0.026	0.000	0.000	0.000	0.000
276	A	314	GLU	-1	-0.871	-0.941	9.105	0.285	0.285	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.000	-0.008	13.021	0.031	0.031	0.000	0.000	0.000	0.000
278	A	316	ALA	0	-0.041	-0.020	14.554	0.000	0.000	0.000	0.000	0.000	0.000
279	A	317	LEU	0	-0.017	-0.021	15.805	0.005	0.005	0.000	0.000	0.000	0.000
280	A	318	ASP	-1	-0.938	-0.981	15.285	0.230	0.230	0.000	0.000	0.000	0.000
281	A	319	LYS	1	0.901	0.951	15.968	-0.293	-0.293	0.000	0.000	0.000	0.000
282	A	320	GLY	0	-0.013	0.012	19.564	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	321	GLN	0	-0.008	-0.001	21.106	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	322	LYS	1	0.928	0.969	23.038	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	323	VAL	0	0.046	0.000	19.456	0.010	0.010	0.000	0.000	0.000	0.000
286	A	324	THR	0	-0.063	-0.030	22.029	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	325	LEU	0	0.009	0.012	16.844	0.011	0.011	0.000	0.000	0.000	0.000
288	A	326	GLU	-1	-0.926	-0.975	20.395	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	327	ALA	0	-0.027	-0.009	17.101	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	328	LEU	0	-0.006	0.001	17.131	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	329	PRO	0	0.021	0.016	20.660	0.014	0.014	0.000	0.000	0.000	0.000
292	A	330	LYS	1	0.943	0.966	24.181	0.062	0.062	0.000	0.000	0.000	0.000
293	A	331	ASP	-1	-0.864	-0.910	26.894	-0.085	-0.085	0.000	0.000	0.000	0.000
294	A	332	VAL	0	-0.030	-0.007	25.911	0.001	0.001	0.000	0.000	0.000	0.000
295	A	333	LEU	0	-0.037	-0.009	26.499	0.003	0.003	0.000	0.000	0.000	0.000
296	A	334	LEU	0	0.015	0.001	21.006	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	335	SER	0	0.017	0.008	24.770	0.010	0.010	0.000	0.000	0.000	0.000
298	A	336	LYS	1	0.963	0.952	21.061	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	337	ASP	-1	-0.865	-0.918	21.085	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	338	ALA	0	0.035	0.029	20.845	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	339	MET	0	-0.064	-0.033	18.826	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	340	ASP	-1	-0.755	-0.869	16.814	-0.051	-0.051	0.000	0.000	0.000	0.000
303	A	341	ALA	0	0.034	0.024	15.932	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	342	ILE	0	-0.050	-0.032	15.219	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.002	-0.004	11.040	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	344	TYR	0	-0.069	-0.078	11.280	-0.091	-0.091	0.000	0.000	0.000	0.000
307	A	345	PHE	0	-0.006	-0.013	11.325	-0.103	-0.103	0.000	0.000	0.000	0.000
308	A	346	LEU	0	-0.044	-0.015	10.076	-0.092	-0.092	0.000	0.000	0.000	0.000
309	A	347	GLY	0	0.035	0.024	7.205	-0.173	-0.173	0.000	0.000	0.000	0.000
310	A	348	ALA	0	-0.043	-0.009	7.058	-0.323	-0.323	0.000	0.000	0.000	0.000
311	A	349	LEU	0	0.012	-0.011	8.891	-0.173	-0.173	0.000	0.000	0.000	0.000
312	A	350	THR	0	-0.071	-0.038	4.661	-0.233	-0.167	-0.001	-0.005	-0.059	0.000
313	A	351	GLU	-1	-0.906	-0.956	3.691	-5.429	-4.799	0.006	-0.203	-0.432	-0.001
314	A	352	LEU	0	-0.039	0.006	5.920	0.037	0.037	0.000	0.000	0.000	0.000
315	A	353	THR	0	0.001	-0.009	7.599	-0.200	-0.200	0.000	0.000	0.000	0.000
316	A	354	GLU	-1	-0.911	-0.973	9.180	-0.647	-0.647	0.000	0.000	0.000	0.000
317	A	355	GLU	-1	-0.898	-0.971	11.512	-0.699	-0.699	0.000	0.000	0.000	0.000
318	A	356	GLN	0	0.040	0.008	11.026	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	357	LEU	0	0.022	0.023	9.674	0.100	0.100	0.000	0.000	0.000	0.000
320	A	358	LYS	1	0.898	0.946	13.994	0.564	0.564	0.000	0.000	0.000	0.000
321	A	359	ILE	0	-0.009	-0.001	16.801	0.058	0.058	0.000	0.000	0.000	0.000
322	A	360	LEU	0	0.026	0.033	14.380	0.048	0.048	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.003	0.006	17.837	0.041	0.041	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.955	0.979	20.164	0.324	0.324	0.000	0.000	0.000	0.000
325	A	363	SER	0	-0.016	-0.015	20.903	0.029	0.029	0.000	0.000	0.000	0.000
326	A	364	LEU	0	-0.004	-0.009	20.167	0.022	0.022	0.000	0.000	0.000	0.000
327	A	365	GLU	-1	-0.974	-0.980	23.579	-0.205	-0.205	0.000	0.000	0.000	0.000
328	A	366	LYS	1	0.809	0.891	26.071	0.226	0.226	0.000	0.000	0.000	0.000
329	A	367	LYS	1	0.910	0.972	26.894	0.172	0.172	0.000	0.000	0.000	0.000
330	A	368	ILE	0	0.027	0.017	24.176	0.009	0.009	0.000	0.000	0.000	0.000
331	A	369	LEU	0	0.008	0.003	20.839	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	370	PRO	0	-0.009	-0.008	23.755	-0.010	-0.010	0.000	0.000	0.000	0.000
333	A	371	VAL	0	0.017	0.020	26.099	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	372	GLN	0	0.026	-0.004	21.076	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	373	LEU	0	0.006	0.009	20.551	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.949	0.985	22.374	0.183	0.183	0.000	0.000	0.000	0.000
337	A	375	LEU	0	0.029	0.012	22.637	0.006	0.006	0.000	0.000	0.000	0.000
338	A	376	VAL	0	0.027	0.012	17.621	0.003	0.003	0.000	0.000	0.000	0.000
339	A	377	GLU	-1	-0.926	-0.968	20.740	-0.230	-0.230	0.000	0.000	0.000	0.000
340	A	378	SER	0	-0.054	-0.023	22.184	0.014	0.014	0.000	0.000	0.000	0.000
341	A	379	THR	0	0.031	0.006	21.485	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	380	LEU	0	-0.007	-0.013	16.679	0.010	0.010	0.000	0.000	0.000	0.000
343	A	381	GLU	-1	-1.012	-1.006	20.731	-0.161	-0.161	0.000	0.000	0.000	0.000
344	A	382	GLN	0	-0.027	-0.018	23.734	0.007	0.007	0.000	0.000	0.000	0.000
345	A	383	ASN	0	-0.002	-0.006	22.335	0.005	0.005	0.000	0.000	0.000	0.000
346	A	384	PHE	0	0.011	0.018	17.040	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	385	LEU	0	-0.060	-0.050	20.197	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	386	GLN	0	-0.017	0.035	22.635	0.018	0.018	0.000	0.000	0.000	0.000
349	A	387	ASP	-1	-0.869	-0.940	21.636	-0.145	-0.145	0.000	0.000	0.000	0.000
350	A	388	LYS	1	0.889	0.940	21.981	0.108	0.108	0.000	0.000	0.000	0.000
351	A	389	GLU	-1	-0.903	-0.960	22.251	-0.203	-0.203	0.000	0.000	0.000	0.000
352	A	390	GLY	0	-0.021	-0.008	23.348	0.022	0.022	0.000	0.000	0.000	0.000
353	A	391	VAL	0	-0.015	0.000	25.251	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	392	PHE	0	-0.017	-0.006	25.235	0.017	0.017	0.000	0.000	0.000	0.000
355	A	393	PRO	0	0.012	0.000	29.181	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	394	LEU	0	0.023	0.010	26.596	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	395	GLN	0	-0.030	-0.016	30.033	0.005	0.005	0.000	0.000	0.000	0.000
358	A	396	PRO	0	0.074	0.021	31.298	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	397	ASP	-1	-0.915	-0.968	33.071	-0.156	-0.156	0.000	0.000	0.000	0.000
360	A	398	LEU	0	-0.026	-0.015	27.152	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	399	LEU	0	0.002	-0.008	26.273	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	400	SER	0	-0.066	-0.015	29.976	0.004	0.004	0.000	0.000	0.000	0.000
363	A	401	SER	0	-0.032	-0.013	31.568	0.004	0.004	0.000	0.000	0.000	0.000
364	A	402	LEU	0	-0.032	-0.005	26.943	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	403	GLY	0	0.074	0.044	30.998	0.007	0.007	0.000	0.000	0.000	0.000
366	A	404	GLU	-1	-0.835	-0.917	30.353	-0.187	-0.187	0.000	0.000	0.000	0.000
367	A	405	GLU	-1	-0.849	-0.918	27.216	-0.217	-0.217	0.000	0.000	0.000	0.000
368	A	406	GLU	-1	-0.874	-0.954	26.501	-0.206	-0.206	0.000	0.000	0.000	0.000
369	A	407	LEU	0	0.007	0.010	25.617	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	408	THR	0	0.005	-0.001	24.347	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	409	LEU	0	-0.041	-0.033	22.025	-0.031	-0.031	0.000	0.000	0.000	0.000
372	A	410	THR	0	-0.016	-0.010	20.887	-0.041	-0.041	0.000	0.000	0.000	0.000
373	A	411	GLU	-1	-0.801	-0.895	20.880	-0.270	-0.270	0.000	0.000	0.000	0.000
374	A	412	ALA	0	-0.030	-0.014	19.006	-0.024	-0.024	0.000	0.000	0.000	0.000
375	A	413	LEU	0	-0.031	-0.010	15.588	-0.057	-0.057	0.000	0.000	0.000	0.000
376	A	414	VAL	0	0.001	-0.005	15.914	-0.071	-0.071	0.000	0.000	0.000	0.000
377	A	415	GLY	0	0.043	0.034	16.915	-0.026	-0.026	0.000	0.000	0.000	0.000
378	A	416	LEU	0	-0.093	-0.053	13.005	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	417	SER	0	-0.042	-0.017	12.361	-0.141	-0.141	0.000	0.000	0.000	0.000
380	A	418	GLY	0	0.011	0.011	13.446	0.004	0.004	0.000	0.000	0.000	0.000
381	A	419	LEU	0	-0.036	-0.003	15.728	0.059	0.059	0.000	0.000	0.000	0.000
382	A	420	GLU	-1	-0.943	-0.968	18.933	-0.268	-0.268	0.000	0.000	0.000	0.000
383	A	421	VAL	0	0.008	-0.007	21.532	0.025	0.025	0.000	0.000	0.000	0.000
384	A	422	GLN	0	0.002	0.004	24.472	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	423	ARG	1	0.802	0.862	27.817	0.212	0.212	0.000	0.000	0.000	0.000
386	A	424	SER	0	-0.065	-0.035	30.067	0.005	0.005	0.000	0.000	0.000	0.000
387	A	425	GLY	0	-0.035	0.023	32.323	0.007	0.007	0.000	0.000	0.000	0.000
388	A	426	PRO	0	0.009	0.007	30.000	0.008	0.008	0.000	0.000	0.000	0.000
389	A	427	GLN	0	-0.032	-0.042	29.291	0.013	0.013	0.000	0.000	0.000	0.000
390	A	428	TYR	0	-0.047	-0.044	23.483	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	429	ALA	0	0.026	0.022	22.944	0.019	0.019	0.000	0.000	0.000	0.000
392	A	430	TRP	0	-0.015	-0.009	18.617	-0.045	-0.045	0.000	0.000	0.000	0.000
393	A	431	ASP	-1	-0.798	-0.929	17.133	-0.342	-0.342	0.000	0.000	0.000	0.000
394	A	432	PRO	0	-0.010	0.005	17.145	-0.044	-0.044	0.000	0.000	0.000	0.000
395	A	433	ASP	-1	-0.853	-0.934	14.523	-0.290	-0.290	0.000	0.000	0.000	0.000
396	A	434	THR	0	0.015	0.019	12.213	-0.059	-0.059	0.000	0.000	0.000	0.000
397	A	435	ARG	1	0.876	0.945	12.900	0.249	0.249	0.000	0.000	0.000	0.000
398	A	436	HIS	0	0.003	0.011	7.255	0.221	0.221	0.000	0.000	0.000	0.000
399	A	437	ASN	0	0.038	0.013	7.702	0.094	0.094	0.000	0.000	0.000	0.000
400	A	438	LEU	0	0.042	0.028	10.444	0.008	0.008	0.000	0.000	0.000	0.000
401	A	439	CYS	0	-0.086	-0.032	12.345	0.071	0.071	0.000	0.000	0.000	0.000
402	A	440	ALA	0	0.044	0.032	9.249	0.068	0.068	0.000	0.000	0.000	0.000
403	A	441	LEU	0	0.028	0.019	11.349	0.073	0.073	0.000	0.000	0.000	0.000
404	A	442	TYR	0	-0.018	-0.011	13.823	0.068	0.068	0.000	0.000	0.000	0.000
405	A	443	ALA	0	-0.004	-0.002	13.484	0.051	0.051	0.000	0.000	0.000	0.000
406	A	444	GLY	0	0.011	-0.012	14.013	0.047	0.047	0.000	0.000	0.000	0.000
407	A	445	LEU	0	-0.020	-0.021	14.621	0.057	0.057	0.000	0.000	0.000	0.000
408	A	446	SER	0	-0.039	-0.011	18.100	0.059	0.059	0.000	0.000	0.000	0.000
409	A	447	LEU	0	-0.013	0.007	16.113	0.042	0.042	0.000	0.000	0.000	0.000
410	A	448	LEU	0	0.027	0.007	16.676	0.039	0.039	0.000	0.000	0.000	0.000
411	A	449	HIS	0	0.048	0.015	19.934	0.028	0.028	0.000	0.000	0.000	0.000
412	A	450	LEU	0	-0.049	-0.018	22.272	0.025	0.025	0.000	0.000	0.000	0.000
413	A	451	LEU	0	-0.080	-0.044	19.815	0.023	0.023	0.000	0.000	0.000	0.000
414	A	452	SER	0	-0.042	-0.017	23.763	0.013	0.013	0.000	0.000	0.000	0.000
415	A	453	ARG	1	0.807	0.916	25.872	0.179	0.179	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:PRO)