FMO DATABASE

FMODB ID: QY2MY

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6901051.462244
FMO2-HF: Nuclear repulsion	6734309.505064
FMO2-HF: Total energy	-166741.95718
FMO2-MP2: Total energy	-167221.096836

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.
-1.028	0.981	-0.013	-1.014	-0.981	0.005

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 : 0.007

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	21	VAL	0	-0.015	-0.013	3.824	-0.445	1.564	-0.013	-1.014	-0.981	0.005
4	A	22	ALA	0	0.050	0.017	6.038	0.309	0.309	0.000	0.000	0.000	0.000
5	A	23	THR	0	0.060	0.030	9.364	0.018	0.018	0.000	0.000	0.000	0.000
6	A	24	ASP	-1	-0.911	-0.964	12.320	-0.500	-0.500	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.039	-0.015	10.001	0.090	0.090	0.000	0.000	0.000	0.000
8	A	26	TYR	0	-0.034	-0.028	10.014	0.107	0.107	0.000	0.000	0.000	0.000
9	A	27	VAL	0	0.000	0.009	13.347	0.050	0.050	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.908	0.970	15.358	0.551	0.551	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.922	0.966	17.566	0.415	0.415	0.000	0.000	0.000	0.000
12	A	30	THR	0	-0.013	-0.016	22.167	0.024	0.024	0.000	0.000	0.000	0.000
13	A	31	ASN	0	0.008	-0.005	25.940	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	32	ILE	0	-0.012	0.004	28.681	0.013	0.013	0.000	0.000	0.000	0.000
15	A	33	PHE	0	0.038	0.011	26.785	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	34	TYR	0	0.023	0.003	30.698	0.009	0.009	0.000	0.000	0.000	0.000
17	A	35	HIS	0	-0.010	-0.015	31.892	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	36	ALA	0	0.020	0.016	32.507	0.001	0.001	0.000	0.000	0.000	0.000
19	A	37	SER	0	0.035	0.023	34.341	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	38	SER	0	0.024	0.016	35.569	0.001	0.001	0.000	0.000	0.000	0.000
21	A	39	SER	0	-0.059	-0.020	37.331	0.007	0.007	0.000	0.000	0.000	0.000
22	A	40	ARG	1	0.882	0.912	39.935	0.067	0.067	0.000	0.000	0.000	0.000
23	A	41	LEU	0	-0.030	0.011	36.843	0.000	0.000	0.000	0.000	0.000	0.000
24	A	42	LEU	0	0.019	-0.002	41.276	0.002	0.002	0.000	0.000	0.000	0.000
25	A	43	ALA	0	-0.006	0.018	41.201	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	44	VAL	0	-0.001	-0.014	43.355	0.002	0.002	0.000	0.000	0.000	0.000
27	A	45	GLY	0	0.016	0.003	46.561	0.000	0.000	0.000	0.000	0.000	0.000
28	A	46	HIS	0	-0.040	0.004	47.391	0.000	0.000	0.000	0.000	0.000	0.000
29	A	47	PRO	0	0.076	0.039	45.635	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.068	-0.061	44.955	0.000	0.000	0.000	0.000	0.000	0.000
31	A	49	TYR	0	0.038	0.008	45.610	0.000	0.000	0.000	0.000	0.000	0.000
32	A	50	SER	0	-0.014	0.005	45.268	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	51	ILE	0	-0.009	-0.021	47.185	0.003	0.003	0.000	0.000	0.000	0.000
34	A	52	LYS	1	0.996	1.005	45.870	0.042	0.042	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.945	0.985	51.241	0.036	0.036	0.000	0.000	0.000	0.000
36	A	54	VAL	0	0.012	-0.015	54.025	0.001	0.001	0.000	0.000	0.000	0.000
37	A	55	ASN	0	-0.046	-0.030	52.690	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.993	1.009	48.474	0.044	0.044	0.000	0.000	0.000	0.000
39	A	57	THR	0	0.009	-0.018	45.326	0.003	0.003	0.000	0.000	0.000	0.000
40	A	58	VAL	0	-0.012	0.010	48.169	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.018	0.021	48.765	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	60	PRO	0	0.034	0.026	43.615	0.002	0.002	0.000	0.000	0.000	0.000
43	A	61	LYS	1	0.857	0.914	41.067	0.050	0.050	0.000	0.000	0.000	0.000
44	A	62	VAL	0	-0.028	-0.014	41.906	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	63	SER	0	0.012	0.005	41.059	0.003	0.003	0.000	0.000	0.000	0.000
46	A	64	GLY	0	0.073	0.035	40.579	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	65	TYR	0	-0.033	-0.020	38.510	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	66	GLN	0	-0.044	-0.016	36.986	0.002	0.002	0.000	0.000	0.000	0.000
49	A	67	TYR	0	-0.040	-0.031	29.633	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	68	ARG	1	0.826	0.917	32.871	0.087	0.087	0.000	0.000	0.000	0.000
51	A	69	VAL	0	0.000	-0.001	27.713	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	70	PHE	0	0.005	-0.004	30.330	0.004	0.004	0.000	0.000	0.000	0.000
53	A	71	LYS	1	0.866	0.944	27.624	0.151	0.151	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.025	-0.028	28.406	0.011	0.011	0.000	0.000	0.000	0.000
55	A	73	VAL	0	-0.007	0.003	27.966	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	74	LEU	0	0.002	0.002	25.665	0.013	0.013	0.000	0.000	0.000	0.000
57	A	75	PRO	0	-0.010	0.004	29.181	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.792	-0.888	26.221	-0.269	-0.269	0.000	0.000	0.000	0.000
59	A	77	PRO	0	0.014	0.002	25.734	0.017	0.017	0.000	0.000	0.000	0.000
60	A	78	ASN	0	-0.075	-0.034	24.127	0.003	0.003	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.811	0.892	28.085	0.189	0.189	0.000	0.000	0.000	0.000
62	A	80	PHE	0	-0.031	-0.009	31.634	0.010	0.010	0.000	0.000	0.000	0.000
63	A	81	ALA	0	0.020	0.022	33.233	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	82	LEU	0	-0.008	0.005	30.928	0.003	0.003	0.000	0.000	0.000	0.000
65	A	83	PRO	0	-0.004	0.001	35.607	0.005	0.005	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.758	-0.881	33.870	-0.140	-0.140	0.000	0.000	0.000	0.000
67	A	85	SER	0	-0.092	-0.070	33.741	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	86	SER	0	-0.043	-0.020	33.472	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.082	-0.032	27.443	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	88	PHE	0	-0.032	-0.020	25.573	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	89	ASP	-1	-0.694	-0.803	26.529	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	90	PRO	0	-0.025	-0.004	26.040	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	91	THR	0	-0.059	-0.043	26.544	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	92	THR	0	-0.036	-0.035	22.266	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	93	GLN	0	-0.012	-0.005	21.071	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	94	ARG	1	0.829	0.928	20.531	0.310	0.310	0.000	0.000	0.000	0.000
77	A	95	LEU	0	-0.005	-0.009	21.810	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.002	-0.007	19.013	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	97	TRP	0	0.007	0.008	22.384	0.009	0.009	0.000	0.000	0.000	0.000
80	A	98	ALA	0	0.038	0.020	21.156	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	99	CYS	0	-0.055	-0.042	22.336	0.041	0.041	0.000	0.000	0.000	0.000
82	A	100	THR	0	0.000	0.008	23.170	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	101	GLY	0	0.021	-0.004	25.533	0.006	0.006	0.000	0.000	0.000	0.000
84	A	102	LEU	0	-0.038	-0.008	27.192	0.000	0.000	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.759	-0.873	30.271	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	104	VAL	0	-0.003	-0.001	31.723	0.001	0.001	0.000	0.000	0.000	0.000
87	A	105	GLY	0	0.036	0.022	34.474	0.006	0.006	0.000	0.000	0.000	0.000
88	A	106	ARG	1	0.702	0.807	36.952	0.079	0.079	0.000	0.000	0.000	0.000
89	A	107	GLY	0	0.027	0.020	40.312	0.003	0.003	0.000	0.000	0.000	0.000
90	A	108	GLN	0	-0.054	-0.050	43.845	0.003	0.003	0.000	0.000	0.000	0.000
91	A	109	PRO	0	0.003	0.004	45.564	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	110	LEU	0	-0.005	-0.005	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	111	GLY	0	-0.030	-0.019	45.501	0.003	0.003	0.000	0.000	0.000	0.000
94	A	112	VAL	0	-0.021	-0.007	45.092	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.047	0.028	45.428	0.001	0.001	0.000	0.000	0.000	0.000
96	A	114	VAL	0	-0.045	-0.013	46.459	0.001	0.001	0.000	0.000	0.000	0.000
97	A	115	SER	0	0.017	-0.005	45.262	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.066	0.019	48.105	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	HIS	0	-0.032	-0.023	48.964	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	118	PRO	0	-0.011	0.003	51.726	0.001	0.001	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.024	-0.022	53.958	0.001	0.001	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.053	0.038	48.637	0.000	0.000	0.000	0.000	0.000	0.000
103	A	121	ASN	0	-0.051	-0.029	50.198	0.002	0.002	0.000	0.000	0.000	0.000
104	A	122	LYS	1	0.781	0.876	51.703	0.011	0.011	0.000	0.000	0.000	0.000
105	A	123	TYR	0	0.007	-0.005	53.574	0.000	0.000	0.000	0.000	0.000	0.000
106	A	124	ASP	-1	-0.895	-0.949	56.001	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.876	-0.930	55.300	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	126	VAL	0	-0.013	-0.009	52.320	0.001	0.001	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.925	-0.950	53.458	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	128	ASN	0	-0.023	-0.027	54.996	0.001	0.001	0.000	0.000	0.000	0.000
111	A	129	SER	0	0.006	-0.006	58.461	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	GLY	0	-0.026	-0.012	60.968	0.001	0.001	0.000	0.000	0.000	0.000
113	A	131	GLY	0	-0.008	0.002	64.348	0.001	0.001	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.073	-0.060	60.422	0.000	0.000	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.044	0.026	63.954	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	GLY	0	-0.024	-0.006	64.992	0.001	0.001	0.000	0.000	0.000	0.000
117	A	135	ASN	0	-0.003	-0.007	61.790	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	PRO	0	-0.002	0.012	58.565	0.000	0.000	0.000	0.000	0.000	0.000
119	A	137	GLY	0	0.006	0.011	61.627	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	GLN	0	-0.045	-0.040	60.482	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	ASP	-1	-0.831	-0.885	58.184	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	140	ASN	0	0.026	0.004	58.200	0.001	0.001	0.000	0.000	0.000	0.000
123	A	141	ARG	1	0.775	0.867	53.782	0.013	0.013	0.000	0.000	0.000	0.000
124	A	142	VAL	0	0.008	0.011	55.894	0.000	0.000	0.000	0.000	0.000	0.000
125	A	143	ASN	0	-0.031	-0.016	55.449	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	144	VAL	0	-0.015	-0.001	51.474	0.001	0.001	0.000	0.000	0.000	0.000
127	A	145	GLY	0	0.006	-0.011	51.359	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.024	-0.005	46.984	0.001	0.001	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.777	-0.854	46.529	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	148	TYR	0	0.006	-0.040	41.341	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	LYS	1	0.834	0.914	33.707	0.042	0.042	0.000	0.000	0.000	0.000
132	A	150	GLN	0	-0.048	-0.022	39.282	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	151	THR	0	0.044	-0.004	33.405	0.001	0.001	0.000	0.000	0.000	0.000
134	A	152	GLN	0	-0.021	-0.007	34.411	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.000	-0.013	27.753	0.001	0.001	0.000	0.000	0.000	0.000
136	A	154	CYS	0	-0.038	-0.018	28.686	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	155	MET	0	0.012	0.009	23.431	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	156	VAL	0	0.012	0.012	23.362	0.005	0.005	0.000	0.000	0.000	0.000
139	A	157	GLY	0	0.095	0.049	20.227	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	158	CYS	0	-0.063	-0.004	17.769	0.008	0.008	0.000	0.000	0.000	0.000
141	A	159	ALA	0	0.015	0.012	18.512	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	160	PRO	0	-0.045	-0.001	20.479	0.014	0.014	0.000	0.000	0.000	0.000
143	A	161	PRO	0	0.054	0.031	21.453	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	162	LEU	0	0.023	-0.033	18.480	0.007	0.007	0.000	0.000	0.000	0.000
145	A	163	GLY	0	-0.007	-0.009	22.733	0.003	0.003	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.941	-0.964	25.179	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	165	HIS	0	0.040	0.001	26.965	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	166	TRP	0	0.035	0.018	29.687	0.004	0.004	0.000	0.000	0.000	0.000
149	A	167	GLY	0	-0.008	-0.019	32.297	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	168	LYS	1	0.793	0.885	33.954	0.014	0.014	0.000	0.000	0.000	0.000
151	A	169	GLY	0	0.056	0.036	33.470	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.051	-0.027	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	171	GLN	0	-0.010	0.004	34.961	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	SER	0	0.036	0.008	35.525	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	173	SER	0	-0.013	-0.006	37.238	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	174	ASN	0	-0.023	-0.018	40.174	0.003	0.003	0.000	0.000	0.000	0.000
157	A	175	THR	0	0.006	-0.004	42.054	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	176	SER	0	-0.009	-0.004	44.709	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	177	VAL	0	-0.002	0.002	42.299	0.000	0.000	0.000	0.000	0.000	0.000
160	A	178	GLN	0	-0.036	0.005	45.693	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	179	ASN	0	-0.019	-0.026	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	GLY	0	-0.023	-0.021	47.995	0.000	0.000	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.869	-0.919	44.916	0.014	0.014	0.000	0.000	0.000	0.000
164	A	182	CYS	0	-0.030	-0.019	40.829	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	183	PRO	0	-0.027	-0.009	39.461	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.014	0.013	35.785	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	LEU	0	0.022	0.008	33.763	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	186	GLU	-1	-0.904	-0.954	29.108	0.012	0.012	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.015	-0.005	25.010	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	188	ILE	0	-0.006	0.005	26.594	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	THR	0	0.046	0.024	21.277	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	190	SER	0	-0.078	-0.044	24.739	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	191	VAL	0	0.020	0.003	23.141	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	192	ILE	0	-0.027	-0.005	25.484	0.009	0.009	0.000	0.000	0.000	0.000
175	A	193	GLN	0	0.010	0.006	27.886	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	194	ASP	-1	-0.843	-0.925	30.424	-0.093	-0.093	0.000	0.000	0.000	0.000
177	A	195	GLY	0	-0.028	-0.018	33.151	0.005	0.005	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.765	-0.847	31.170	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	197	MET	0	-0.029	-0.017	34.521	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.006	0.005	33.323	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	199	ASP	-1	-0.774	-0.876	33.702	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.018	-0.012	35.308	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	GLY	0	0.049	-0.003	38.080	0.001	0.001	0.000	0.000	0.000	0.000
184	A	202	PHE	0	-0.084	-0.031	39.553	0.003	0.003	0.000	0.000	0.000	0.000
185	A	203	GLY	0	0.049	0.030	35.681	0.003	0.003	0.000	0.000	0.000	0.000
186	A	204	ALA	0	-0.009	0.003	31.746	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	205	MET	0	0.036	0.015	33.087	0.004	0.004	0.000	0.000	0.000	0.000
188	A	206	ASN	0	0.001	-0.011	35.052	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	207	PHE	0	0.049	0.006	36.705	0.004	0.004	0.000	0.000	0.000	0.000
190	A	208	ALA	0	-0.021	0.004	40.034	0.003	0.003	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.854	-0.909	38.347	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.034	-0.022	36.457	0.003	0.003	0.000	0.000	0.000	0.000
193	A	211	GLN	0	0.009	0.007	40.857	0.001	0.001	0.000	0.000	0.000	0.000
194	A	212	THR	0	0.059	0.023	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	213	ASN	0	-0.031	-0.023	46.672	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.943	0.986	46.789	0.020	0.020	0.000	0.000	0.000	0.000
197	A	215	SER	0	-0.033	-0.036	48.107	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	216	ASP	-1	-0.722	-0.844	45.738	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	217	VAL	0	-0.001	0.019	42.679	0.000	0.000	0.000	0.000	0.000	0.000
200	A	218	PRO	0	0.020	0.010	44.942	0.000	0.000	0.000	0.000	0.000	0.000
201	A	219	LEU	0	0.051	0.015	45.453	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.848	-0.874	43.264	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	221	ILE	0	0.023	0.013	40.034	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	222	CYS	0	-0.065	-0.007	41.398	0.000	0.000	0.000	0.000	0.000	0.000
205	A	223	GLY	0	0.003	0.000	43.071	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.071	-0.042	38.184	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	225	VAL	0	-0.001	0.000	33.022	0.004	0.004	0.000	0.000	0.000	0.000
208	A	226	CYS	0	-0.079	-0.012	34.968	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	227	LYS	1	0.860	0.915	29.208	0.083	0.083	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.055	-0.048	27.252	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.004	0.000	25.144	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	230	ASP	-1	-0.785	-0.885	21.567	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	231	TYR	0	0.014	-0.017	20.732	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	232	LEU	0	0.016	0.007	19.101	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	233	GLN	0	-0.015	-0.002	17.076	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	234	MET	0	-0.033	0.021	15.874	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.059	-0.030	15.167	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	236	ALA	0	-0.017	0.002	12.667	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.864	-0.929	11.322	-0.548	-0.548	0.000	0.000	0.000	0.000
220	A	238	PRO	0	-0.028	-0.011	7.268	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	239	TYR	0	0.036	0.004	6.162	-0.215	-0.215	0.000	0.000	0.000	0.000
222	A	240	GLY	0	-0.018	-0.018	9.630	0.027	0.027	0.000	0.000	0.000	0.000
223	A	241	ASP	-1	-0.814	-0.921	12.983	-0.679	-0.679	0.000	0.000	0.000	0.000
224	A	242	ARG	1	0.840	0.917	15.638	0.328	0.328	0.000	0.000	0.000	0.000
225	A	243	LEU	0	0.000	-0.021	17.265	0.039	0.039	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.044	0.039	17.027	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	245	PHE	0	-0.031	-0.030	18.566	0.015	0.015	0.000	0.000	0.000	0.000
228	A	246	TYR	0	0.011	-0.015	20.790	0.013	0.013	0.000	0.000	0.000	0.000
229	A	247	LEU	0	-0.054	0.006	24.546	0.009	0.009	0.000	0.000	0.000	0.000
230	A	248	ARG	1	0.910	0.962	23.775	0.085	0.085	0.000	0.000	0.000	0.000
231	A	249	LYS	1	0.877	0.932	29.587	0.069	0.069	0.000	0.000	0.000	0.000
232	A	250	GLU	-1	-0.814	-0.869	30.893	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	251	GLN	0	-0.046	-0.021	34.986	0.006	0.006	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.032	-0.026	38.245	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	253	PHE	0	-0.032	-0.008	40.928	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.028	0.011	43.802	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	ARG	1	0.793	0.898	46.068	0.024	0.024	0.000	0.000	0.000	0.000
238	A	256	HIS	0	0.041	0.019	49.222	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	PHE	0	0.016	0.015	47.135	0.000	0.000	0.000	0.000	0.000	0.000
240	A	258	PHE	0	-0.009	-0.028	50.102	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	ASN	0	0.045	0.018	50.867	0.001	0.001	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.829	0.940	45.672	0.010	0.010	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.033	0.006	51.814	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	GLY	0	-0.007	-0.009	52.897	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	263	THR	0	-0.032	-0.020	52.667	0.000	0.000	0.000	0.000	0.000	0.000
246	A	264	VAL	0	0.015	-0.007	50.474	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	265	GLY	0	-0.010	0.002	48.613	0.001	0.001	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.941	-0.965	44.620	0.018	0.018	0.000	0.000	0.000	0.000
249	A	267	PRO	0	-0.051	-0.025	49.000	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	VAL	0	0.001	0.007	50.813	0.001	0.001	0.000	0.000	0.000	0.000
251	A	269	PRO	0	0.030	0.018	49.339	0.000	0.000	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.829	-0.913	52.467	0.015	0.015	0.000	0.000	0.000	0.000
253	A	271	ASP	-1	-0.954	-0.982	51.428	0.022	0.022	0.000	0.000	0.000	0.000
254	A	272	LEU	0	-0.010	0.002	48.976	0.000	0.000	0.000	0.000	0.000	0.000
255	A	273	LEU	0	-0.076	-0.030	53.667	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.015	-0.001	56.986	0.001	0.001	0.000	0.000	0.000	0.000
257	A	275	LYS	1	0.867	0.912	59.478	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	276	GLY	0	0.062	0.040	62.286	0.000	0.000	0.000	0.000	0.000	0.000
259	A	277	GLY	0	0.032	0.008	64.844	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	ASN	0	-0.014	-0.025	67.995	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	279	ASN	0	0.061	0.048	67.153	0.001	0.001	0.000	0.000	0.000	0.000
262	A	280	ARG	1	0.946	0.965	63.637	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	281	SER	0	-0.085	-0.035	63.081	0.000	0.000	0.000	0.000	0.000	0.000
264	A	282	SER	0	-0.045	-0.009	61.984	0.001	0.001	0.000	0.000	0.000	0.000
265	A	283	VAL	0	0.033	0.014	56.236	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	284	ALA	0	0.017	0.017	57.523	0.000	0.000	0.000	0.000	0.000	0.000
267	A	285	SER	0	-0.011	-0.005	52.694	0.001	0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	0.057	0.022	50.838	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	287	ILE	0	-0.007	0.006	46.879	0.001	0.001	0.000	0.000	0.000	0.000
270	A	288	TYR	0	0.008	-0.004	47.832	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	289	VAL	0	-0.031	-0.013	45.219	0.000	0.000	0.000	0.000	0.000	0.000
272	A	290	HIS	0	0.023	0.009	41.867	0.001	0.001	0.000	0.000	0.000	0.000
273	A	291	THR	0	-0.032	0.001	45.656	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	292	PRO	0	0.022	0.012	42.664	0.001	0.001	0.000	0.000	0.000	0.000
275	A	293	SER	0	-0.001	-0.026	43.906	0.000	0.000	0.000	0.000	0.000	0.000
276	A	294	GLY	0	0.007	0.010	42.685	0.000	0.000	0.000	0.000	0.000	0.000
277	A	295	SER	0	-0.031	-0.010	43.403	0.001	0.001	0.000	0.000	0.000	0.000
278	A	296	LEU	0	0.004	0.018	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.019	0.012	42.508	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	298	SER	0	0.006	-0.011	43.207	0.001	0.001	0.000	0.000	0.000	0.000
281	A	299	SER	0	0.056	0.002	42.663	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.880	-0.925	41.599	-0.052	-0.052	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.065	-0.022	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	302	GLN	0	0.035	0.019	37.725	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	303	LEU	0	-0.016	0.002	31.245	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	304	PHE	0	0.016	0.009	32.506	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	305	ASN	0	-0.056	-0.010	35.800	0.001	0.001	0.000	0.000	0.000	0.000
288	A	306	LYS	1	0.915	0.958	34.793	0.087	0.087	0.000	0.000	0.000	0.000
289	A	307	PRO	0	-0.030	0.007	32.733	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	308	TYR	0	-0.041	-0.049	27.993	0.002	0.002	0.000	0.000	0.000	0.000
291	A	309	TRP	0	0.039	0.013	27.410	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	310	LEU	0	-0.045	-0.004	21.402	0.004	0.004	0.000	0.000	0.000	0.000
293	A	311	GLN	0	0.030	0.000	22.260	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	312	LYS	1	0.851	0.916	13.059	0.492	0.492	0.000	0.000	0.000	0.000
295	A	313	ALA	0	0.005	0.028	15.948	0.027	0.027	0.000	0.000	0.000	0.000
296	A	314	GLN	0	0.016	-0.001	15.717	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	315	GLY	0	0.029	0.026	12.552	0.012	0.012	0.000	0.000	0.000	0.000
298	A	316	HIS	0	0.001	-0.007	6.404	-0.053	-0.053	0.000	0.000	0.000	0.000
299	A	317	ASN	0	-0.019	-0.006	10.893	0.002	0.002	0.000	0.000	0.000	0.000
300	A	318	ASN	0	-0.012	-0.016	13.834	0.107	0.107	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.044	0.015	16.411	0.039	0.039	0.000	0.000	0.000	0.000
302	A	320	ILE	0	-0.023	-0.006	16.171	0.049	0.049	0.000	0.000	0.000	0.000
303	A	321	CYS	0	-0.059	-0.020	18.461	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	322	TRP	0	0.066	0.011	13.823	0.048	0.048	0.000	0.000	0.000	0.000
305	A	323	GLY	0	0.032	0.009	19.154	0.027	0.027	0.000	0.000	0.000	0.000
306	A	324	ASN	0	-0.079	-0.041	21.746	0.022	0.022	0.000	0.000	0.000	0.000
307	A	325	HIS	0	0.022	0.019	22.786	0.039	0.039	0.000	0.000	0.000	0.000
308	A	326	LEU	0	0.001	-0.018	23.215	-0.022	-0.022	0.000	0.000	0.000	0.000
309	A	327	SER	0	-0.005	0.007	23.682	0.026	0.026	0.000	0.000	0.000	0.000
310	A	328	VAL	0	-0.011	-0.007	24.863	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	329	THR	0	0.016	0.016	26.069	0.015	0.015	0.000	0.000	0.000	0.000
312	A	330	VAL	0	-0.042	-0.035	28.469	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	331	VAL	0	0.041	0.028	31.532	0.004	0.004	0.000	0.000	0.000	0.000
314	A	332	ASP	-1	-0.712	-0.825	33.802	-0.072	-0.072	0.000	0.000	0.000	0.000
315	A	333	THR	0	0.061	0.048	36.945	0.001	0.001	0.000	0.000	0.000	0.000
316	A	334	THR	0	-0.103	-0.064	39.219	0.005	0.005	0.000	0.000	0.000	0.000
317	A	335	ARG	1	0.859	0.917	40.192	0.071	0.071	0.000	0.000	0.000	0.000
318	A	336	SER	0	-0.014	-0.021	42.575	0.000	0.000	0.000	0.000	0.000	0.000
319	A	337	THR	0	0.013	0.020	44.436	0.002	0.002	0.000	0.000	0.000	0.000
320	A	338	ASN	0	0.010	0.009	46.888	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	339	MET	0	-0.005	0.006	49.682	0.002	0.002	0.000	0.000	0.000	0.000
322	A	340	THR	0	0.050	0.016	52.844	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	341	LEU	0	-0.054	-0.023	55.255	0.000	0.000	0.000	0.000	0.000	0.000
324	A	342	CYS	0	0.005	-0.002	58.525	0.000	0.000	0.000	0.000	0.000	0.000
325	A	343	ALA	0	-0.032	0.000	61.705	0.000	0.000	0.000	0.000	0.000	0.000
326	A	344	SER	0	-0.019	-0.016	64.115	0.001	0.001	0.000	0.000	0.000	0.000
327	A	345	VAL	0	-0.060	-0.044	66.924	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	346	SER	0	-0.015	-0.024	69.579	0.001	0.001	0.000	0.000	0.000	0.000
329	A	347	LYS	1	0.946	0.970	68.438	0.027	0.027	0.000	0.000	0.000	0.000
330	A	348	SER	0	-0.060	-0.014	73.586	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.060	0.045	76.055	0.000	0.000	0.000	0.000	0.000	0.000
332	A	350	THR	0	0.012	0.007	76.666	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	TYR	0	-0.065	-0.035	68.283	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	THR	0	0.064	0.040	72.867	0.001	0.001	0.000	0.000	0.000	0.000
335	A	353	ASN	0	0.046	0.028	68.034	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	354	SER	0	0.015	0.005	68.262	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	355	ASP	-1	-0.895	-0.951	69.472	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	356	TYR	0	-0.016	-0.024	65.493	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	357	LYS	1	0.927	0.975	61.979	0.026	0.026	0.000	0.000	0.000	0.000
340	A	358	GLU	-1	-0.801	-0.907	59.364	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	359	TYR	0	-0.097	-0.050	55.793	0.000	0.000	0.000	0.000	0.000	0.000
342	A	360	MET	0	0.012	0.006	51.526	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	ARG	1	0.852	0.913	50.393	0.041	0.041	0.000	0.000	0.000	0.000
344	A	362	HIS	0	0.013	0.011	42.888	0.004	0.004	0.000	0.000	0.000	0.000
345	A	363	VAL	0	-0.051	-0.038	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.777	-0.852	39.760	-0.070	-0.070	0.000	0.000	0.000	0.000
347	A	365	GLU	-1	-0.783	-0.879	42.259	-0.068	-0.068	0.000	0.000	0.000	0.000
348	A	366	PHE	0	-0.007	-0.019	35.615	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	ASP	-1	-0.853	-0.946	37.977	-0.098	-0.098	0.000	0.000	0.000	0.000
350	A	368	LEU	0	-0.023	0.012	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	369	GLN	0	-0.012	-0.004	34.402	0.001	0.001	0.000	0.000	0.000	0.000
352	A	370	PHE	0	-0.002	-0.029	28.634	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	371	ILE	0	0.039	0.018	29.511	0.009	0.009	0.000	0.000	0.000	0.000
354	A	372	PHE	0	-0.016	-0.006	25.680	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	373	GLN	0	0.047	0.022	23.405	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	374	LEU	0	0.004	0.014	24.683	-0.025	-0.025	0.000	0.000	0.000	0.000
357	A	375	CYS	0	-0.050	-0.009	20.635	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	376	SER	0	0.022	0.002	21.295	0.005	0.005	0.000	0.000	0.000	0.000
359	A	377	ILE	0	0.005	-0.003	15.871	-0.042	-0.042	0.000	0.000	0.000	0.000
360	A	378	THR	0	-0.034	-0.009	17.375	0.031	0.031	0.000	0.000	0.000	0.000
361	A	379	LEU	0	0.011	-0.018	16.765	-0.062	-0.062	0.000	0.000	0.000	0.000
362	A	380	SER	0	-0.043	-0.038	14.122	0.028	0.028	0.000	0.000	0.000	0.000
363	A	381	ALA	0	0.026	0.000	14.945	-0.047	-0.047	0.000	0.000	0.000	0.000
364	A	382	GLU	-1	-0.823	-0.896	9.743	-0.590	-0.590	0.000	0.000	0.000	0.000
365	A	383	VAL	0	-0.022	-0.009	10.199	-0.221	-0.221	0.000	0.000	0.000	0.000
366	A	384	MET	0	-0.012	-0.001	11.748	-0.100	-0.100	0.000	0.000	0.000	0.000
367	A	385	ALA	0	0.019	0.012	9.824	0.003	0.003	0.000	0.000	0.000	0.000
368	A	386	TYR	0	0.011	0.009	4.909	-0.221	-0.221	0.000	0.000	0.000	0.000
369	A	387	ILE	0	0.042	0.004	8.287	-0.087	-0.087	0.000	0.000	0.000	0.000
370	A	388	HIS	0	0.015	0.017	11.305	0.051	0.051	0.000	0.000	0.000	0.000
371	A	389	THR	0	-0.082	-0.039	6.602	0.158	0.158	0.000	0.000	0.000	0.000
372	A	390	MET	0	-0.065	-0.012	8.711	0.000	0.000	0.000	0.000	0.000	0.000
373	A	391	ASN	0	-0.027	-0.032	9.804	0.212	0.212	0.000	0.000	0.000	0.000
374	A	392	PRO	0	0.042	0.025	13.062	0.025	0.025	0.000	0.000	0.000	0.000
375	A	393	SER	0	0.024	0.018	15.376	0.036	0.036	0.000	0.000	0.000	0.000
376	A	394	VAL	0	-0.033	-0.016	16.022	0.032	0.032	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.058	-0.024	14.494	0.027	0.027	0.000	0.000	0.000	0.000
378	A	396	GLU	-1	-0.950	-0.973	18.446	-0.244	-0.244	0.000	0.000	0.000	0.000
379	A	397	ASP	-1	-0.877	-0.924	21.109	-0.223	-0.223	0.000	0.000	0.000	0.000
380	A	398	TRP	0	-0.024	-0.005	16.948	0.013	0.013	0.000	0.000	0.000	0.000
381	A	399	ASN	0	-0.037	-0.030	23.084	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	400	GLY	0	0.052	0.019	25.962	0.013	0.013	0.000	0.000	0.000	0.000
383	A	401	GLY	0	-0.027	-0.004	28.811	0.003	0.003	0.000	0.000	0.000	0.000
384	A	402	SER	0	-0.023	-0.022	32.411	0.000	0.000	0.000	0.000	0.000	0.000
385	A	403	GLY	0	0.079	0.033	29.816	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	404	GLY	0	-0.043	-0.008	29.905	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	433	LYS	1	0.909	0.937	26.334	0.197	0.197	0.000	0.000	0.000	0.000
388	A	434	GLN	0	-0.007	0.013	27.321	0.008	0.008	0.000	0.000	0.000	0.000
389	A	435	ASP	-1	-0.824	-0.928	26.467	-0.189	-0.189	0.000	0.000	0.000	0.000
390	A	436	PRO	0	-0.011	-0.001	22.443	0.014	0.014	0.000	0.000	0.000	0.000
391	A	437	TYR	0	0.003	-0.030	20.173	0.007	0.007	0.000	0.000	0.000	0.000
392	A	438	LYS	1	0.837	0.923	26.611	0.105	0.105	0.000	0.000	0.000	0.000
393	A	439	ASP	-1	-0.911	-0.954	29.802	-0.090	-0.090	0.000	0.000	0.000	0.000
394	A	440	MET	0	-0.042	0.009	25.352	0.001	0.001	0.000	0.000	0.000	0.000
395	A	441	SER	0	0.018	0.019	30.447	0.000	0.000	0.000	0.000	0.000	0.000
396	A	442	PHE	0	0.006	-0.018	26.689	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	443	TRP	0	0.016	0.010	32.060	0.006	0.006	0.000	0.000	0.000	0.000
398	A	444	GLU	-1	-0.850	-0.932	31.788	-0.155	-0.155	0.000	0.000	0.000	0.000
399	A	445	VAL	0	-0.022	-0.006	32.648	0.009	0.009	0.000	0.000	0.000	0.000
400	A	446	ASN	0	-0.013	-0.010	32.679	-0.018	-0.018	0.000	0.000	0.000	0.000
401	A	447	LEU	0	-0.021	-0.024	31.564	0.009	0.009	0.000	0.000	0.000	0.000
402	A	448	LYS	1	0.952	0.987	31.814	0.150	0.150	0.000	0.000	0.000	0.000
403	A	449	GLU	-1	-0.895	-0.955	34.397	-0.129	-0.129	0.000	0.000	0.000	0.000
404	A	450	LYS	1	0.814	0.897	35.895	0.118	0.118	0.000	0.000	0.000	0.000
405	A	451	PHE	0	0.000	0.011	29.222	0.000	0.000	0.000	0.000	0.000	0.000
406	A	452	SER	0	-0.017	-0.020	35.303	0.008	0.008	0.000	0.000	0.000	0.000
407	A	453	SER	0	0.016	-0.005	35.457	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	454	GLU	-1	-0.841	-0.879	36.512	-0.116	-0.116	0.000	0.000	0.000	0.000
409	A	455	LEU	0	0.059	0.011	33.723	0.004	0.004	0.000	0.000	0.000	0.000
410	A	456	ASP	-1	-0.870	-0.927	37.675	-0.095	-0.095	0.000	0.000	0.000	0.000
411	A	457	GLN	0	-0.038	-0.029	40.753	0.009	0.009	0.000	0.000	0.000	0.000
412	A	458	PHE	0	-0.040	-0.020	38.493	0.004	0.004	0.000	0.000	0.000	0.000
413	A	459	PRO	0	-0.017	0.002	39.592	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	460	LEU	0	0.047	0.024	32.844	0.001	0.001	0.000	0.000	0.000	0.000
415	A	461	GLY	0	0.056	0.028	35.387	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	462	ARG	1	0.855	0.921	36.493	0.087	0.087	0.000	0.000	0.000	0.000
417	A	463	LYS	1	0.789	0.877	35.913	0.100	0.100	0.000	0.000	0.000	0.000
418	A	464	PHE	0	0.024	0.016	29.114	0.000	0.000	0.000	0.000	0.000	0.000
419	A	465	LEU	0	-0.007	0.010	33.826	0.000	0.000	0.000	0.000	0.000	0.000
420	A	466	LEU	0	-0.004	0.003	35.589	0.001	0.001	0.000	0.000	0.000	0.000
421	A	467	GLN	0	0.029	0.016	28.761	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	468	SER	0	-0.108	-0.056	31.140	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	469	GLY	0	-0.023	0.003	32.141	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	470	TYR	0	-0.069	-0.048	31.647	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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