FMO DATABASE

FMODB ID: R97M8

Calculation Name: 2R5K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R5K

Chain ID: A

ChEMBL ID:

UniProt ID: P04012

Base Structure: X-ray

Registration Date: 2023-09-20

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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6899429.118397
FMO2-HF: Nuclear repulsion	6732690.023695
FMO2-HF: Total energy	-166739.094702
FMO2-MP2: Total energy	-167218.554553

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:19:ALA)

Summations of interaction energy for fragment #1(A:19:ALA)

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.
0.177	1.488	-0.009	-0.573	-0.73	0.001

Interaction energy analysis for fragmet #1(A:19:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.022

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	21	VAL	0	-0.009	-0.002	3.824	-0.568	0.743	-0.009	-0.573	-0.730	0.001
4	A	22	ALA	0	0.039	0.009	5.953	0.477	0.477	0.000	0.000	0.000	0.000
5	A	23	THR	0	0.024	0.009	9.279	0.022	0.022	0.000	0.000	0.000	0.000
6	A	24	ASP	-1	-0.925	-0.971	12.236	-0.424	-0.424	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.071	-0.033	9.979	0.050	0.050	0.000	0.000	0.000	0.000
8	A	26	TYR	0	-0.050	-0.020	9.947	0.000	0.000	0.000	0.000	0.000	0.000
9	A	27	VAL	0	-0.006	0.006	13.309	0.071	0.071	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.930	0.975	16.099	0.463	0.463	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.938	0.972	17.804	0.306	0.306	0.000	0.000	0.000	0.000
12	A	30	THR	0	-0.012	-0.012	22.127	0.012	0.012	0.000	0.000	0.000	0.000
13	A	31	ASN	0	0.039	0.016	25.900	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	32	ILE	0	-0.028	-0.008	28.634	0.012	0.012	0.000	0.000	0.000	0.000
15	A	33	PHE	0	0.040	0.014	26.645	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	34	TYR	0	0.002	-0.004	30.619	0.010	0.010	0.000	0.000	0.000	0.000
17	A	35	HIS	0	-0.017	-0.011	31.812	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	36	ALA	0	0.009	0.003	32.555	0.002	0.002	0.000	0.000	0.000	0.000
19	A	37	SER	0	0.043	0.027	34.341	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	38	SER	0	-0.001	-0.002	35.534	0.001	0.001	0.000	0.000	0.000	0.000
21	A	39	SER	0	-0.079	-0.030	37.325	0.004	0.004	0.000	0.000	0.000	0.000
22	A	40	ARG	1	0.985	0.988	39.928	0.020	0.020	0.000	0.000	0.000	0.000
23	A	41	LEU	0	-0.029	0.009	36.900	0.001	0.001	0.000	0.000	0.000	0.000
24	A	42	LEU	0	0.014	-0.008	41.271	0.000	0.000	0.000	0.000	0.000	0.000
25	A	43	ALA	0	0.001	0.021	41.217	0.001	0.001	0.000	0.000	0.000	0.000
26	A	44	VAL	0	0.005	-0.010	43.352	0.000	0.000	0.000	0.000	0.000	0.000
27	A	45	GLY	0	0.002	-0.009	46.605	0.001	0.001	0.000	0.000	0.000	0.000
28	A	46	HIS	0	-0.042	0.008	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	47	PRO	0	0.064	0.034	45.641	0.001	0.001	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.062	-0.076	44.953	0.001	0.001	0.000	0.000	0.000	0.000
31	A	49	TYR	0	0.032	0.007	45.611	0.002	0.002	0.000	0.000	0.000	0.000
32	A	50	SER	0	-0.016	0.004	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	51	ILE	0	-0.014	-0.021	47.188	0.001	0.001	0.000	0.000	0.000	0.000
34	A	52	LYS	1	1.010	1.006	45.967	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.987	1.008	51.256	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	54	VAL	0	0.013	0.002	54.100	0.000	0.000	0.000	0.000	0.000	0.000
37	A	55	ASN	0	-0.082	-0.064	52.978	0.000	0.000	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.994	1.005	49.269	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	57	THR	0	0.010	-0.015	45.320	0.000	0.000	0.000	0.000	0.000	0.000
40	A	58	VAL	0	-0.022	0.005	48.276	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.010	0.020	48.769	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	60	PRO	0	0.040	0.024	43.635	0.002	0.002	0.000	0.000	0.000	0.000
43	A	61	LYS	1	0.893	0.938	41.087	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	62	VAL	0	-0.034	-0.009	41.901	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	SER	0	0.002	-0.008	41.160	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	64	GLY	0	0.076	0.036	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	65	TYR	0	-0.041	-0.020	38.505	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	66	GLN	0	0.008	0.018	37.012	0.000	0.000	0.000	0.000	0.000	0.000
49	A	67	TYR	0	-0.038	-0.020	29.397	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	68	ARG	1	0.804	0.895	32.882	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	69	VAL	0	0.004	0.005	27.819	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	70	PHE	0	0.009	-0.002	30.320	0.002	0.002	0.000	0.000	0.000	0.000
53	A	71	LYS	1	0.935	0.988	27.614	0.004	0.004	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.014	-0.025	28.405	0.001	0.001	0.000	0.000	0.000	0.000
55	A	73	VAL	0	-0.020	-0.003	28.055	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	74	LEU	0	0.013	0.004	25.675	0.000	0.000	0.000	0.000	0.000	0.000
57	A	75	PRO	0	-0.031	-0.005	29.218	0.004	0.004	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.804	-0.891	26.393	-0.110	-0.110	0.000	0.000	0.000	0.000
59	A	77	PRO	0	0.029	-0.003	25.355	0.006	0.006	0.000	0.000	0.000	0.000
60	A	78	ASN	0	-0.032	-0.011	23.822	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.838	0.921	27.797	0.069	0.069	0.000	0.000	0.000	0.000
62	A	80	PHE	0	-0.032	-0.011	31.309	0.004	0.004	0.000	0.000	0.000	0.000
63	A	81	ALA	0	0.026	0.025	32.942	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	82	LEU	0	-0.017	0.000	30.755	0.001	0.001	0.000	0.000	0.000	0.000
65	A	83	PRO	0	-0.004	0.004	35.369	0.003	0.003	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.835	-0.931	33.798	-0.105	-0.105	0.000	0.000	0.000	0.000
67	A	85	SER	0	-0.056	-0.059	33.534	0.001	0.001	0.000	0.000	0.000	0.000
68	A	86	SER	0	-0.014	0.005	33.292	0.000	0.000	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.044	-0.011	27.131	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	88	PHE	0	-0.060	-0.039	24.993	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	89	ASP	-1	-0.717	-0.851	26.353	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	90	PRO	0	-0.036	-0.012	25.869	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	91	THR	0	-0.047	-0.026	26.108	0.007	0.007	0.000	0.000	0.000	0.000
74	A	92	THR	0	-0.043	-0.021	22.172	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	93	GLN	0	-0.001	0.003	20.910	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	94	ARG	1	0.853	0.954	20.294	0.175	0.175	0.000	0.000	0.000	0.000
77	A	95	LEU	0	0.003	-0.005	21.578	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.014	-0.013	18.814	0.007	0.007	0.000	0.000	0.000	0.000
79	A	97	TRP	0	-0.017	-0.004	22.101	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	98	ALA	0	0.041	0.021	21.096	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	99	CYS	0	-0.059	-0.034	22.331	0.020	0.020	0.000	0.000	0.000	0.000
82	A	100	THR	0	0.023	0.014	23.093	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	101	GLY	0	0.020	-0.016	25.454	0.000	0.000	0.000	0.000	0.000	0.000
84	A	102	LEU	0	-0.038	-0.007	27.322	0.002	0.002	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.789	-0.899	30.201	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	104	VAL	0	-0.020	-0.007	31.777	0.002	0.002	0.000	0.000	0.000	0.000
87	A	105	GLY	0	0.048	0.024	34.463	0.003	0.003	0.000	0.000	0.000	0.000
88	A	106	ARG	1	0.717	0.819	37.181	0.014	0.014	0.000	0.000	0.000	0.000
89	A	107	GLY	0	0.046	0.024	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	108	GLN	0	-0.072	-0.073	43.835	0.003	0.003	0.000	0.000	0.000	0.000
91	A	109	PRO	0	-0.003	0.001	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	110	LEU	0	0.009	0.001	43.328	0.001	0.001	0.000	0.000	0.000	0.000
93	A	111	GLY	0	-0.027	-0.017	45.490	0.000	0.000	0.000	0.000	0.000	0.000
94	A	112	VAL	0	-0.012	-0.001	45.330	0.000	0.000	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.045	0.023	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	114	VAL	0	-0.033	-0.006	46.453	0.001	0.001	0.000	0.000	0.000	0.000
97	A	115	SER	0	0.025	0.036	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.061	0.013	48.101	0.000	0.000	0.000	0.000	0.000	0.000
99	A	117	HIS	0	-0.025	-0.025	48.916	0.000	0.000	0.000	0.000	0.000	0.000
100	A	118	PRO	0	-0.021	0.003	51.725	0.000	0.000	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.033	-0.028	53.943	0.000	0.000	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.058	0.036	48.886	0.002	0.002	0.000	0.000	0.000	0.000
103	A	121	ASN	0	-0.027	-0.003	50.603	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	122	LYS	1	0.899	0.951	51.702	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	123	TYR	0	-0.010	-0.011	53.572	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	ASP	-1	-0.925	-0.966	55.984	0.019	0.019	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.966	-0.984	55.296	0.019	0.019	0.000	0.000	0.000	0.000
108	A	126	VAL	0	-0.004	-0.028	52.236	0.000	0.000	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.974	-0.969	53.836	0.017	0.017	0.000	0.000	0.000	0.000
110	A	128	ASN	0	-0.015	-0.027	54.988	0.000	0.000	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.003	0.023	58.717	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	GLY	0	-0.022	-0.021	60.962	0.000	0.000	0.000	0.000	0.000	0.000
113	A	131	GLY	0	-0.005	0.004	64.342	0.000	0.000	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.025	-0.026	59.337	0.000	0.000	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.040	0.024	63.955	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	GLY	0	-0.024	-0.006	64.990	0.000	0.000	0.000	0.000	0.000	0.000
117	A	135	ASN	0	0.011	0.004	62.230	0.001	0.001	0.000	0.000	0.000	0.000
118	A	136	PRO	0	-0.020	-0.001	58.574	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	137	GLY	0	0.014	0.013	61.628	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	GLN	0	-0.037	-0.041	60.492	0.001	0.001	0.000	0.000	0.000	0.000
121	A	139	ASP	-1	-0.860	-0.909	58.403	0.022	0.022	0.000	0.000	0.000	0.000
122	A	140	ASN	0	0.037	0.010	58.227	0.000	0.000	0.000	0.000	0.000	0.000
123	A	141	ARG	1	0.777	0.892	53.906	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	142	VAL	0	0.011	0.010	55.891	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	143	ASN	0	0.004	-0.006	55.447	0.001	0.001	0.000	0.000	0.000	0.000
126	A	144	VAL	0	-0.026	0.000	51.597	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	145	GLY	0	-0.001	-0.016	51.356	0.000	0.000	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.027	-0.008	46.680	0.000	0.000	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.832	-0.923	46.503	0.011	0.011	0.000	0.000	0.000	0.000
130	A	148	TYR	0	-0.018	-0.058	41.272	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	LYS	1	0.819	0.909	33.915	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	150	GLN	0	-0.048	-0.021	38.919	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	151	THR	0	0.029	-0.008	33.470	0.002	0.002	0.000	0.000	0.000	0.000
134	A	152	GLN	0	-0.013	-0.009	34.400	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.002	-0.011	27.785	0.000	0.000	0.000	0.000	0.000	0.000
136	A	154	CYS	0	-0.024	-0.016	28.682	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	155	MET	0	0.016	0.007	23.424	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	156	VAL	0	0.005	0.013	23.069	0.006	0.006	0.000	0.000	0.000	0.000
139	A	157	GLY	0	0.090	0.049	20.221	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	158	CYS	0	-0.095	-0.013	17.572	0.005	0.005	0.000	0.000	0.000	0.000
141	A	159	ALA	0	0.034	0.014	18.547	0.010	0.010	0.000	0.000	0.000	0.000
142	A	160	PRO	0	-0.056	-0.002	20.480	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	161	PRO	0	0.048	0.035	21.455	0.012	0.012	0.000	0.000	0.000	0.000
144	A	162	LEU	0	0.046	-0.015	18.734	0.006	0.006	0.000	0.000	0.000	0.000
145	A	163	GLY	0	-0.004	-0.009	22.734	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.931	-0.958	25.182	0.109	0.109	0.000	0.000	0.000	0.000
147	A	165	HIS	0	0.031	-0.004	26.966	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	166	TRP	0	0.027	0.017	29.825	0.009	0.009	0.000	0.000	0.000	0.000
149	A	167	GLY	0	0.004	-0.010	32.304	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	168	LYS	1	0.920	0.958	33.961	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	169	GLY	0	0.051	0.036	33.476	0.003	0.003	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.052	-0.036	33.480	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	171	GLN	0	0.005	0.012	34.974	0.004	0.004	0.000	0.000	0.000	0.000
154	A	172	SER	0	0.033	0.008	35.534	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	SER	0	-0.020	-0.011	37.253	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	ASN	0	0.024	-0.005	40.206	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	175	THR	0	-0.039	-0.013	42.068	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	176	SER	0	-0.048	-0.025	44.722	0.001	0.001	0.000	0.000	0.000	0.000
159	A	177	VAL	0	-0.002	-0.005	42.377	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	178	GLN	0	0.001	0.029	45.705	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	179	ASN	0	-0.014	-0.024	48.152	0.003	0.003	0.000	0.000	0.000	0.000
162	A	180	GLY	0	-0.040	-0.029	47.984	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.858	-0.915	45.045	0.055	0.055	0.000	0.000	0.000	0.000
164	A	182	CYS	0	-0.023	-0.015	40.748	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	PRO	0	-0.046	-0.013	39.545	0.003	0.003	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.004	0.010	35.857	0.000	0.000	0.000	0.000	0.000	0.000
167	A	185	LEU	0	0.054	0.014	33.648	0.001	0.001	0.000	0.000	0.000	0.000
168	A	186	GLU	-1	-0.909	-0.952	28.884	0.135	0.135	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.011	-0.006	24.941	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	188	ILE	0	-0.006	0.008	26.601	0.011	0.011	0.000	0.000	0.000	0.000
171	A	189	THR	0	0.047	0.022	21.405	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	SER	0	-0.088	-0.048	24.746	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	191	VAL	0	0.040	0.009	23.198	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	192	ILE	0	-0.046	-0.009	25.489	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	193	GLN	0	0.022	0.031	27.888	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	194	ASP	-1	-0.830	-0.905	30.427	0.005	0.005	0.000	0.000	0.000	0.000
177	A	195	GLY	0	-0.045	-0.021	33.152	0.002	0.002	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.781	-0.880	31.455	0.047	0.047	0.000	0.000	0.000	0.000
179	A	197	MET	0	-0.038	-0.023	34.523	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.020	0.012	33.178	0.005	0.005	0.000	0.000	0.000	0.000
181	A	199	ASP	-1	-0.808	-0.886	33.457	0.035	0.035	0.000	0.000	0.000	0.000
182	A	200	THR	0	0.001	-0.004	35.304	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	201	GLY	0	0.051	0.005	38.031	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	PHE	0	-0.076	-0.031	39.571	0.000	0.000	0.000	0.000	0.000	0.000
185	A	203	GLY	0	0.044	0.024	35.676	0.003	0.003	0.000	0.000	0.000	0.000
186	A	204	ALA	0	0.001	0.006	31.761	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	205	MET	0	0.031	0.013	33.087	0.007	0.007	0.000	0.000	0.000	0.000
188	A	206	ASN	0	0.007	-0.009	35.122	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	207	PHE	0	0.049	-0.002	36.710	0.001	0.001	0.000	0.000	0.000	0.000
190	A	208	ALA	0	-0.023	0.004	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.935	-0.964	38.003	0.061	0.061	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.064	-0.031	36.569	0.001	0.001	0.000	0.000	0.000	0.000
193	A	211	GLN	0	0.002	0.001	40.862	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	212	THR	0	0.067	0.025	44.152	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	213	ASN	0	-0.028	-0.011	46.679	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.948	0.978	47.053	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	215	SER	0	-0.043	-0.044	48.112	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	216	ASP	-1	-0.786	-0.876	45.923	0.035	0.035	0.000	0.000	0.000	0.000
199	A	217	VAL	0	0.000	0.023	42.782	0.000	0.000	0.000	0.000	0.000	0.000
200	A	218	PRO	0	0.024	0.015	44.879	0.000	0.000	0.000	0.000	0.000	0.000
201	A	219	LEU	0	0.046	0.018	45.454	0.001	0.001	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.842	-0.878	43.213	0.022	0.022	0.000	0.000	0.000	0.000
203	A	221	ILE	0	0.036	0.010	40.179	0.001	0.001	0.000	0.000	0.000	0.000
204	A	222	CYS	0	-0.076	-0.022	41.400	0.003	0.003	0.000	0.000	0.000	0.000
205	A	223	GLY	0	0.000	0.004	43.076	0.001	0.001	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.065	-0.033	38.070	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	225	VAL	0	-0.003	-0.003	33.038	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	CYS	0	-0.082	-0.015	34.968	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	227	LYS	1	0.840	0.914	29.062	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.062	-0.047	27.539	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	229	PRO	0	-0.006	-0.006	25.132	0.008	0.008	0.000	0.000	0.000	0.000
212	A	230	ASP	-1	-0.785	-0.901	21.824	0.137	0.137	0.000	0.000	0.000	0.000
213	A	231	TYR	0	-0.008	-0.033	20.728	0.003	0.003	0.000	0.000	0.000	0.000
214	A	232	LEU	0	0.015	0.004	19.084	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	233	GLN	0	0.009	0.021	17.131	0.051	0.051	0.000	0.000	0.000	0.000
216	A	234	MET	0	-0.054	0.017	15.872	0.010	0.010	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.052	-0.030	15.161	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	236	ALA	0	-0.018	0.001	12.656	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.892	-0.955	11.318	0.227	0.227	0.000	0.000	0.000	0.000
220	A	238	PRO	0	-0.039	-0.012	7.306	-0.066	-0.066	0.000	0.000	0.000	0.000
221	A	239	TYR	0	0.050	0.013	6.942	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.003	0.002	9.626	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	241	ASP	-1	-0.818	-0.913	12.976	-0.201	-0.201	0.000	0.000	0.000	0.000
224	A	242	ARG	1	0.844	0.905	15.635	-0.100	-0.100	0.000	0.000	0.000	0.000
225	A	243	LEU	0	0.005	-0.021	17.255	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.039	0.039	17.020	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	PHE	0	-0.045	-0.036	18.553	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	246	TYR	0	0.001	-0.025	21.018	0.017	0.017	0.000	0.000	0.000	0.000
229	A	247	LEU	0	-0.046	0.014	24.532	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	248	ARG	1	0.948	0.989	23.853	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	249	LYS	1	0.907	0.944	29.573	0.011	0.011	0.000	0.000	0.000	0.000
232	A	250	GLU	-1	-0.823	-0.887	30.899	0.026	0.026	0.000	0.000	0.000	0.000
233	A	251	GLN	0	-0.040	-0.023	34.974	0.000	0.000	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.013	-0.028	38.233	0.001	0.001	0.000	0.000	0.000	0.000
235	A	253	PHE	0	-0.049	-0.004	40.917	0.001	0.001	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.031	0.012	43.791	0.000	0.000	0.000	0.000	0.000	0.000
237	A	255	ARG	1	0.879	0.961	46.058	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	256	HIS	0	0.071	0.026	49.213	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	PHE	0	0.035	0.025	47.190	0.002	0.002	0.000	0.000	0.000	0.000
240	A	258	PHE	0	-0.001	-0.021	50.099	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	259	ASN	0	0.082	0.039	50.863	0.003	0.003	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.863	0.945	45.126	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.014	-0.007	51.814	0.000	0.000	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.002	-0.002	52.900	0.001	0.001	0.000	0.000	0.000	0.000
245	A	263	THR	0	-0.041	-0.028	52.588	0.000	0.000	0.000	0.000	0.000	0.000
246	A	264	VAL	0	0.024	0.002	50.371	0.001	0.001	0.000	0.000	0.000	0.000
247	A	265	GLY	0	-0.008	0.003	48.617	0.000	0.000	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.940	-0.964	44.466	0.057	0.057	0.000	0.000	0.000	0.000
249	A	267	PRO	0	-0.051	-0.025	49.004	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	268	VAL	0	-0.011	0.002	50.815	0.001	0.001	0.000	0.000	0.000	0.000
251	A	269	PRO	0	0.039	0.021	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.835	-0.933	52.468	0.034	0.034	0.000	0.000	0.000	0.000
253	A	271	ASP	-1	-0.959	-0.981	51.485	0.040	0.040	0.000	0.000	0.000	0.000
254	A	272	LEU	0	0.008	0.007	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	273	LEU	0	-0.093	-0.032	53.664	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.014	0.000	56.984	0.000	0.000	0.000	0.000	0.000	0.000
257	A	275	LYS	1	0.879	0.931	59.365	-0.031	-0.031	0.000	0.000	0.000	0.000
258	A	276	GLY	0	0.060	0.039	62.285	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	277	GLY	0	0.035	0.011	64.842	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	ASN	0	-0.017	-0.025	67.993	0.000	0.000	0.000	0.000	0.000	0.000
261	A	279	ASN	0	0.055	0.028	67.007	0.001	0.001	0.000	0.000	0.000	0.000
262	A	280	ARG	1	0.936	0.967	63.543	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	281	SER	0	-0.091	-0.029	63.080	0.001	0.001	0.000	0.000	0.000	0.000
264	A	282	SER	0	-0.054	-0.018	61.981	0.001	0.001	0.000	0.000	0.000	0.000
265	A	283	VAL	0	0.024	0.006	56.197	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	284	ALA	0	0.006	0.006	57.434	0.000	0.000	0.000	0.000	0.000	0.000
267	A	285	SER	0	-0.017	-0.008	52.698	0.002	0.002	0.000	0.000	0.000	0.000
268	A	286	SER	0	0.035	0.013	50.718	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	287	ILE	0	-0.006	0.003	46.970	0.002	0.002	0.000	0.000	0.000	0.000
270	A	288	TYR	0	0.012	-0.004	47.737	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	289	VAL	0	-0.037	-0.019	45.284	0.002	0.002	0.000	0.000	0.000	0.000
272	A	290	HIS	0	0.017	0.005	41.922	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	291	THR	0	-0.042	0.004	45.650	0.001	0.001	0.000	0.000	0.000	0.000
274	A	292	PRO	0	0.003	0.002	42.647	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	293	SER	0	0.023	0.007	43.922	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	294	GLY	0	-0.010	0.003	42.674	0.001	0.001	0.000	0.000	0.000	0.000
277	A	295	SER	0	-0.038	-0.010	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	296	LEU	0	0.000	0.010	45.451	0.000	0.000	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.020	0.013	42.981	0.000	0.000	0.000	0.000	0.000	0.000
280	A	298	SER	0	0.004	-0.015	43.194	0.000	0.000	0.000	0.000	0.000	0.000
281	A	299	SER	0	0.049	-0.003	42.647	0.000	0.000	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.869	-0.922	41.547	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.082	-0.028	38.775	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	302	GLN	0	-0.018	-0.012	37.709	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.018	0.000	31.243	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	304	PHE	0	0.006	0.001	32.363	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	305	ASN	0	-0.042	0.001	35.786	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	306	LYS	1	0.960	0.983	34.518	0.037	0.037	0.000	0.000	0.000	0.000
289	A	307	PRO	0	-0.041	-0.004	32.714	0.000	0.000	0.000	0.000	0.000	0.000
290	A	308	TYR	0	-0.032	-0.039	27.919	0.001	0.001	0.000	0.000	0.000	0.000
291	A	309	TRP	0	0.040	0.017	27.336	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	310	LEU	0	-0.039	0.003	21.460	0.001	0.001	0.000	0.000	0.000	0.000
293	A	311	GLN	0	0.025	-0.003	22.183	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	312	LYS	1	0.886	0.944	12.869	0.387	0.387	0.000	0.000	0.000	0.000
295	A	313	ALA	0	0.007	0.025	15.914	0.023	0.023	0.000	0.000	0.000	0.000
296	A	314	GLN	0	0.020	0.004	15.651	-0.059	-0.059	0.000	0.000	0.000	0.000
297	A	315	GLY	0	0.034	0.027	12.503	0.009	0.009	0.000	0.000	0.000	0.000
298	A	316	HIS	0	0.026	0.003	6.583	-0.132	-0.132	0.000	0.000	0.000	0.000
299	A	317	ASN	0	-0.024	-0.011	10.825	-0.083	-0.083	0.000	0.000	0.000	0.000
300	A	318	ASN	0	-0.001	-0.008	13.807	0.055	0.055	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.026	0.003	16.335	0.013	0.013	0.000	0.000	0.000	0.000
302	A	320	ILE	0	-0.009	-0.005	16.085	0.021	0.021	0.000	0.000	0.000	0.000
303	A	321	CYS	0	-0.045	-0.015	18.461	0.013	0.013	0.000	0.000	0.000	0.000
304	A	322	TRP	0	0.066	0.007	13.817	0.015	0.015	0.000	0.000	0.000	0.000
305	A	323	GLY	0	0.050	0.021	19.216	0.023	0.023	0.000	0.000	0.000	0.000
306	A	324	ASN	0	-0.071	-0.030	21.861	0.001	0.001	0.000	0.000	0.000	0.000
307	A	325	HIS	0	0.024	0.018	23.086	0.008	0.008	0.000	0.000	0.000	0.000
308	A	326	LEU	0	0.010	-0.031	23.382	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	327	SER	0	-0.033	-0.001	23.705	0.009	0.009	0.000	0.000	0.000	0.000
310	A	328	VAL	0	-0.004	0.001	24.858	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	329	THR	0	0.016	0.010	26.198	0.010	0.010	0.000	0.000	0.000	0.000
312	A	330	VAL	0	-0.039	-0.028	28.463	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	331	VAL	0	0.032	0.022	31.525	0.005	0.005	0.000	0.000	0.000	0.000
314	A	332	ASP	-1	-0.728	-0.861	33.795	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	333	THR	0	0.052	0.045	36.936	0.001	0.001	0.000	0.000	0.000	0.000
316	A	334	THR	0	-0.112	-0.049	39.027	0.000	0.000	0.000	0.000	0.000	0.000
317	A	335	ARG	1	0.882	0.938	40.471	0.013	0.013	0.000	0.000	0.000	0.000
318	A	336	SER	0	-0.018	-0.027	42.621	0.001	0.001	0.000	0.000	0.000	0.000
319	A	337	THR	0	0.016	0.021	44.428	0.001	0.001	0.000	0.000	0.000	0.000
320	A	338	ASN	0	0.021	0.018	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	339	MET	0	-0.007	0.003	49.677	0.000	0.000	0.000	0.000	0.000	0.000
322	A	340	THR	0	0.055	0.015	52.839	0.001	0.001	0.000	0.000	0.000	0.000
323	A	341	LEU	0	-0.064	-0.026	55.384	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	342	CYS	0	0.024	0.009	58.521	0.001	0.001	0.000	0.000	0.000	0.000
325	A	343	ALA	0	-0.029	0.002	61.702	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	344	SER	0	-0.008	-0.018	64.113	0.000	0.000	0.000	0.000	0.000	0.000
327	A	345	VAL	0	-0.074	-0.040	67.166	0.000	0.000	0.000	0.000	0.000	0.000
328	A	346	SER	0	-0.022	-0.033	69.579	0.000	0.000	0.000	0.000	0.000	0.000
329	A	347	LYS	1	0.941	0.966	68.434	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	348	SER	0	-0.053	-0.019	73.584	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.058	0.057	76.064	0.000	0.000	0.000	0.000	0.000	0.000
332	A	350	THR	0	0.034	0.015	76.663	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	TYR	0	-0.060	-0.027	68.002	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	THR	0	0.054	0.034	72.758	0.000	0.000	0.000	0.000	0.000	0.000
335	A	353	ASN	0	0.041	0.017	68.084	0.000	0.000	0.000	0.000	0.000	0.000
336	A	354	SER	0	0.002	-0.004	68.260	0.000	0.000	0.000	0.000	0.000	0.000
337	A	355	ASP	-1	-0.885	-0.942	69.472	0.005	0.005	0.000	0.000	0.000	0.000
338	A	356	TYR	0	-0.010	-0.020	65.548	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	357	LYS	1	0.925	0.975	61.955	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	358	GLU	-1	-0.822	-0.921	59.523	0.004	0.004	0.000	0.000	0.000	0.000
341	A	359	TYR	0	-0.102	-0.048	55.691	0.001	0.001	0.000	0.000	0.000	0.000
342	A	360	MET	0	0.001	-0.001	51.543	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	ARG	1	0.847	0.904	50.348	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	362	HIS	0	0.028	0.034	43.059	0.000	0.000	0.000	0.000	0.000	0.000
345	A	363	VAL	0	-0.055	-0.044	45.870	0.000	0.000	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.798	-0.857	39.872	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	365	GLU	-1	-0.871	-0.922	42.291	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	366	PHE	0	0.000	-0.022	35.801	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	ASP	-1	-0.890	-0.957	37.978	-0.035	-0.035	0.000	0.000	0.000	0.000
350	A	368	LEU	0	-0.013	0.010	32.138	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	369	GLN	0	0.033	0.015	34.402	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	370	PHE	0	-0.011	-0.034	28.578	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	371	ILE	0	0.034	0.011	29.292	0.003	0.003	0.000	0.000	0.000	0.000
354	A	372	PHE	0	-0.016	-0.007	25.818	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	373	GLN	0	0.030	0.007	23.803	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	374	LEU	0	-0.005	0.010	24.601	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	375	CYS	0	-0.044	-0.008	20.606	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	376	SER	0	0.020	0.005	21.251	0.009	0.009	0.000	0.000	0.000	0.000
359	A	377	ILE	0	0.024	0.003	15.763	-0.037	-0.037	0.000	0.000	0.000	0.000
360	A	378	THR	0	-0.036	-0.019	17.365	0.028	0.028	0.000	0.000	0.000	0.000
361	A	379	LEU	0	0.007	-0.012	16.585	-0.055	-0.055	0.000	0.000	0.000	0.000
362	A	380	SER	0	0.023	0.022	14.237	0.031	0.031	0.000	0.000	0.000	0.000
363	A	381	ALA	0	0.032	-0.001	14.812	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	382	GLU	-1	-0.923	-0.969	9.920	-0.781	-0.781	0.000	0.000	0.000	0.000
365	A	383	VAL	0	-0.006	0.002	10.057	-0.105	-0.105	0.000	0.000	0.000	0.000
366	A	384	MET	0	-0.018	-0.007	11.516	0.000	0.000	0.000	0.000	0.000	0.000
367	A	385	ALA	0	0.018	0.013	9.577	0.067	0.067	0.000	0.000	0.000	0.000
368	A	386	TYR	0	0.015	0.008	4.801	0.050	0.050	0.000	0.000	0.000	0.000
369	A	387	ILE	0	0.034	0.003	8.008	0.151	0.151	0.000	0.000	0.000	0.000
370	A	388	HIS	0	-0.002	0.008	11.114	0.063	0.063	0.000	0.000	0.000	0.000
371	A	389	THR	0	-0.066	-0.027	7.073	0.165	0.165	0.000	0.000	0.000	0.000
372	A	390	MET	0	-0.055	-0.014	8.969	0.052	0.052	0.000	0.000	0.000	0.000
373	A	391	ASN	0	-0.013	-0.023	10.194	0.114	0.114	0.000	0.000	0.000	0.000
374	A	392	PRO	0	0.032	0.028	13.824	-0.052	-0.052	0.000	0.000	0.000	0.000
375	A	393	SER	0	0.038	0.018	15.647	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	394	VAL	0	-0.038	-0.027	16.072	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.060	-0.030	14.478	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	396	GLU	-1	-0.975	-0.980	18.342	0.027	0.027	0.000	0.000	0.000	0.000
379	A	397	ASP	-1	-0.924	-0.939	21.155	-0.040	-0.040	0.000	0.000	0.000	0.000
380	A	398	TRP	0	-0.023	-0.012	16.848	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	399	ASN	0	-0.054	-0.045	22.865	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	400	GLY	0	0.060	0.027	25.726	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	401	GLY	0	-0.022	-0.007	28.368	0.002	0.002	0.000	0.000	0.000	0.000
384	A	402	SER	0	-0.040	-0.031	31.765	0.001	0.001	0.000	0.000	0.000	0.000
385	A	403	GLY	0	0.067	0.026	31.334	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	404	GLY	0	-0.060	-0.023	31.643	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	433	LYS	1	0.994	0.985	27.145	0.021	0.021	0.000	0.000	0.000	0.000
388	A	434	GLN	0	-0.011	0.003	27.787	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	435	ASP	-1	-0.858	-0.946	26.992	0.010	0.010	0.000	0.000	0.000	0.000
390	A	436	PRO	0	-0.034	-0.001	23.171	0.009	0.009	0.000	0.000	0.000	0.000
391	A	437	TYR	0	0.036	-0.030	20.561	0.018	0.018	0.000	0.000	0.000	0.000
392	A	438	LYS	1	0.871	0.948	27.200	-0.046	-0.046	0.000	0.000	0.000	0.000
393	A	439	ASP	-1	-0.932	-0.971	30.424	0.055	0.055	0.000	0.000	0.000	0.000
394	A	440	MET	0	-0.056	0.005	26.605	0.000	0.000	0.000	0.000	0.000	0.000
395	A	441	SER	0	-0.020	-0.002	30.745	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	442	PHE	0	0.047	-0.003	26.739	0.001	0.001	0.000	0.000	0.000	0.000
397	A	443	TRP	0	0.011	0.011	32.069	0.000	0.000	0.000	0.000	0.000	0.000
398	A	444	GLU	-1	-0.903	-0.973	32.033	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	445	VAL	0	-0.016	0.001	32.629	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	446	ASN	0	0.007	-0.003	32.776	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	447	LEU	0	-0.007	-0.016	31.389	0.001	0.001	0.000	0.000	0.000	0.000
402	A	448	LYS	1	0.945	0.970	31.832	0.036	0.036	0.000	0.000	0.000	0.000
403	A	449	GLU	-1	-0.923	-0.962	34.406	-0.045	-0.045	0.000	0.000	0.000	0.000
404	A	450	LYS	1	0.844	0.924	35.783	0.041	0.041	0.000	0.000	0.000	0.000
405	A	451	PHE	0	0.005	0.015	29.362	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	452	SER	0	0.024	0.010	35.303	0.002	0.002	0.000	0.000	0.000	0.000
407	A	453	SER	0	0.059	0.032	35.479	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	454	GLU	-1	-0.910	-0.938	36.429	-0.068	-0.068	0.000	0.000	0.000	0.000
409	A	455	LEU	0	0.036	-0.001	33.714	0.004	0.004	0.000	0.000	0.000	0.000
410	A	456	ASP	-1	-0.912	-0.966	37.592	-0.057	-0.057	0.000	0.000	0.000	0.000
411	A	457	GLN	0	-0.039	-0.007	40.684	0.007	0.007	0.000	0.000	0.000	0.000
412	A	458	PHE	0	-0.062	-0.029	38.419	0.004	0.004	0.000	0.000	0.000	0.000
413	A	459	PRO	0	-0.032	-0.003	39.453	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	460	LEU	0	0.050	0.025	32.429	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	461	GLY	0	0.062	0.034	35.309	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	462	ARG	1	0.936	0.959	36.411	0.045	0.045	0.000	0.000	0.000	0.000
417	A	463	LYS	1	0.806	0.897	35.787	0.048	0.048	0.000	0.000	0.000	0.000
418	A	464	PHE	0	0.028	0.015	29.113	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	465	LEU	0	-0.011	0.010	33.744	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	466	LEU	0	-0.007	0.000	35.506	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	467	GLN	0	0.013	0.010	28.730	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	468	SER	0	-0.094	-0.045	30.970	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	469	GLY	0	-0.022	0.005	32.058	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	470	TYR	0	-0.072	-0.051	31.433	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ALA)