FMO DATABASE

FMODB ID: 521YZ

Calculation Name: 2R5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R5J

Chain ID: A

ChEMBL ID:

UniProt ID: P27232

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6998053.818643
FMO2-HF: Nuclear repulsion	6830388.556841
FMO2-HF: Total energy	-167665.261801
FMO2-MP2: Total energy	-168147.861778

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:20:ALA)

Summations of interaction energy for fragment #1(A:20: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.
-2.481	-0.58	-0.003	-0.992	-0.907	0.004

Interaction energy analysis for fragmet #1(A:20:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.006

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	22	VAL	0	0.020	0.004	3.789	-0.816	0.977	-0.002	-0.966	-0.825	0.004
4	A	23	SER	0	0.082	0.035	6.082	0.213	0.213	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.018	0.020	9.667	0.005	0.005	0.000	0.000	0.000	0.000
6	A	25	ASP	-1	-0.923	-0.957	12.469	-0.566	-0.566	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.956	-0.984	8.981	-0.788	-0.788	0.000	0.000	0.000	0.000
8	A	27	TYR	0	-0.029	-0.015	9.894	0.118	0.118	0.000	0.000	0.000	0.000
9	A	28	VAL	0	-0.051	-0.016	13.351	0.073	0.073	0.000	0.000	0.000	0.000
10	A	29	THR	0	-0.046	-0.008	16.671	0.043	0.043	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.919	0.954	18.070	0.444	0.444	0.000	0.000	0.000	0.000
12	A	31	THR	0	0.026	0.000	22.294	0.023	0.023	0.000	0.000	0.000	0.000
13	A	32	ASN	0	-0.042	-0.020	25.972	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	33	ILE	0	0.026	0.022	28.343	0.015	0.015	0.000	0.000	0.000	0.000
15	A	34	TYR	0	0.032	-0.003	26.050	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	35	TYR	0	0.050	0.030	30.741	0.011	0.011	0.000	0.000	0.000	0.000
17	A	36	HIS	1	0.830	0.922	31.871	0.129	0.129	0.000	0.000	0.000	0.000
18	A	37	ALA	0	0.042	0.017	32.219	0.000	0.000	0.000	0.000	0.000	0.000
19	A	38	GLY	0	-0.010	-0.021	34.238	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.030	-0.008	35.393	0.003	0.003	0.000	0.000	0.000	0.000
21	A	40	SER	0	0.017	0.004	37.094	0.003	0.003	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.864	0.904	39.758	0.069	0.069	0.000	0.000	0.000	0.000
23	A	42	LEU	0	-0.024	0.016	36.130	0.001	0.001	0.000	0.000	0.000	0.000
24	A	43	LEU	0	-0.013	-0.003	40.632	0.001	0.001	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.030	0.017	41.152	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	45	VAL	0	0.019	0.005	43.277	0.002	0.002	0.000	0.000	0.000	0.000
27	A	46	GLY	0	-0.020	-0.016	46.206	0.000	0.000	0.000	0.000	0.000	0.000
28	A	47	HIS	0	0.028	0.031	47.035	0.000	0.000	0.000	0.000	0.000	0.000
29	A	48	PRO	0	0.085	0.046	45.115	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	49	TYR	0	-0.075	-0.055	44.529	0.000	0.000	0.000	0.000	0.000	0.000
31	A	50	TYR	0	0.025	-0.019	45.076	0.000	0.000	0.000	0.000	0.000	0.000
32	A	51	ALA	0	-0.006	0.004	44.593	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	52	ILE	0	-0.010	0.001	46.651	0.003	0.003	0.000	0.000	0.000	0.000
34	A	53	LYS	1	0.931	0.987	46.992	0.031	0.031	0.000	0.000	0.000	0.000
35	A	54	LYN	0	-0.058	-0.032	50.185	0.001	0.001	0.000	0.000	0.000	0.000
36	A	55	GLN	0	0.002	0.003	53.363	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.842	-0.905	55.984	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	57	SER	0	-0.026	-0.023	51.484	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	58	ASN	0	0.029	0.006	46.514	0.001	0.001	0.000	0.000	0.000	0.000
40	A	59	LYS	1	0.986	0.983	47.202	0.043	0.043	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.005	-0.012	43.622	0.002	0.002	0.000	0.000	0.000	0.000
42	A	61	ALA	0	-0.053	-0.004	47.024	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	62	VAL	0	-0.015	-0.023	48.546	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	63	PRO	0	0.027	0.012	43.333	0.002	0.002	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.802	0.917	41.274	0.045	0.045	0.000	0.000	0.000	0.000
46	A	65	VAL	0	-0.010	-0.003	41.448	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.003	-0.011	41.046	0.003	0.003	0.000	0.000	0.000	0.000
48	A	67	GLY	0	0.095	0.067	40.138	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.109	-0.054	38.206	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	69	GLN	0	0.102	0.021	36.331	0.000	0.000	0.000	0.000	0.000	0.000
51	A	70	TYR	0	-0.090	-0.049	28.734	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	71	ARG	1	0.850	0.922	32.156	0.085	0.085	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.012	0.010	27.274	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	73	PHE	0	-0.001	-0.003	29.805	0.005	0.005	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.840	0.919	26.532	0.153	0.153	0.000	0.000	0.000	0.000
56	A	75	VAL	0	0.025	-0.008	27.868	0.011	0.011	0.000	0.000	0.000	0.000
57	A	76	LYS	1	0.842	0.918	25.817	0.204	0.204	0.000	0.000	0.000	0.000
58	A	77	LEU	0	0.031	0.003	25.354	0.012	0.012	0.000	0.000	0.000	0.000
59	A	78	PRO	0	0.029	0.035	28.731	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	79	ASP	-1	-0.829	-0.907	26.674	-0.259	-0.259	0.000	0.000	0.000	0.000
61	A	80	PRO	0	-0.041	-0.024	25.487	0.016	0.016	0.000	0.000	0.000	0.000
62	A	81	ASN	0	-0.016	-0.027	24.256	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	82	LYS	1	0.872	0.932	28.317	0.208	0.208	0.000	0.000	0.000	0.000
64	A	83	PHE	0	0.004	0.006	31.457	0.009	0.009	0.000	0.000	0.000	0.000
65	A	84	GLY	0	0.040	0.041	32.224	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	85	PHE	0	-0.050	-0.045	29.520	0.004	0.004	0.000	0.000	0.000	0.000
67	A	86	PRO	0	0.006	0.000	33.866	0.000	0.000	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.894	-0.964	30.713	-0.185	-0.185	0.000	0.000	0.000	0.000
69	A	88	THR	0	-0.035	0.000	28.808	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	89	SER	0	0.007	0.005	31.085	0.004	0.004	0.000	0.000	0.000	0.000
71	A	90	PHE	0	-0.006	0.003	27.864	0.000	0.000	0.000	0.000	0.000	0.000
72	A	91	TYR	0	-0.021	-0.035	24.519	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	92	ASP	-1	-0.752	-0.838	26.206	-0.201	-0.201	0.000	0.000	0.000	0.000
74	A	93	PRO	0	-0.036	-0.007	25.776	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	94	ALA	0	-0.032	-0.012	26.238	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	95	SER	0	-0.021	-0.038	22.289	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	96	GLN	0	-0.031	-0.040	21.340	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	97	ARG	1	0.843	0.933	20.730	0.316	0.316	0.000	0.000	0.000	0.000
79	A	98	LEU	0	0.000	0.025	21.917	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	99	VAL	0	-0.042	-0.030	18.764	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	100	TRP	0	0.027	0.022	22.182	0.011	0.011	0.000	0.000	0.000	0.000
82	A	101	ALA	0	-0.006	-0.009	21.074	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	102	CYS	0	-0.083	-0.049	22.302	0.046	0.046	0.000	0.000	0.000	0.000
84	A	103	THR	0	-0.013	0.000	23.283	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	104	GLY	0	0.061	0.010	25.744	0.007	0.007	0.000	0.000	0.000	0.000
86	A	105	VAL	0	-0.009	0.019	26.655	0.003	0.003	0.000	0.000	0.000	0.000
87	A	106	GLU	-1	-0.812	-0.888	29.479	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	107	VAL	0	0.007	0.011	31.243	0.000	0.000	0.000	0.000	0.000	0.000
89	A	108	GLY	0	-0.001	0.006	34.094	0.008	0.008	0.000	0.000	0.000	0.000
90	A	109	ARG	1	0.664	0.797	36.546	0.080	0.080	0.000	0.000	0.000	0.000
91	A	110	GLY	0	0.075	0.046	39.791	0.002	0.002	0.000	0.000	0.000	0.000
92	A	111	GLN	0	-0.068	-0.054	43.220	0.004	0.004	0.000	0.000	0.000	0.000
93	A	112	PRO	0	-0.057	-0.027	45.602	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	113	LEU	0	0.028	0.005	42.918	0.000	0.000	0.000	0.000	0.000	0.000
95	A	114	GLY	0	-0.033	-0.006	45.306	0.002	0.002	0.000	0.000	0.000	0.000
96	A	115	VAL	0	-0.017	-0.014	44.869	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	116	GLY	0	0.021	0.025	45.304	0.002	0.002	0.000	0.000	0.000	0.000
98	A	117	ILE	0	0.004	0.000	46.613	0.002	0.002	0.000	0.000	0.000	0.000
99	A	118	SER	0	-0.069	-0.064	44.809	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	119	GLY	0	0.039	0.010	47.632	0.002	0.002	0.000	0.000	0.000	0.000
101	A	120	HIS	0	-0.013	-0.019	48.553	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	121	PRO	0	0.006	0.003	51.224	0.001	0.001	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.035	-0.025	53.344	0.001	0.001	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.061	0.035	48.356	0.001	0.001	0.000	0.000	0.000	0.000
105	A	124	ASN	0	0.027	0.004	50.052	0.002	0.002	0.000	0.000	0.000	0.000
106	A	125	LYS	1	0.803	0.895	51.003	0.008	0.008	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.042	-0.011	53.281	0.000	0.000	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.859	-0.939	55.530	0.000	0.000	0.000	0.000	0.000	0.000
109	A	128	ASP	-1	-0.917	-0.979	55.012	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	129	THR	0	-0.023	-0.008	52.547	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.911	-0.955	52.639	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	131	ASN	0	-0.014	-0.012	54.863	0.001	0.001	0.000	0.000	0.000	0.000
113	A	132	SER	0	-0.011	0.013	58.452	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	133	ASN	0	0.030	0.023	60.236	0.000	0.000	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.877	0.902	63.843	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	135	TYR	0	-0.010	0.001	62.150	0.000	0.000	0.000	0.000	0.000	0.000
117	A	136	VAL	0	-0.010	0.004	63.688	0.000	0.000	0.000	0.000	0.000	0.000
118	A	137	GLY	0	0.007	0.000	63.783	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	ASN	0	-0.016	-0.024	62.244	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.015	0.025	60.331	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	GLY	0	0.003	-0.001	62.721	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	THR	0	-0.026	-0.016	59.612	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	ASP	-1	-0.860	-0.912	57.811	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	143	ASN	0	0.032	0.014	57.836	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.747	0.855	53.347	0.008	0.008	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.814	-0.899	55.453	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	146	CYS	0	-0.022	-0.003	54.974	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	147	ILE	0	-0.051	-0.010	51.235	0.000	0.000	0.000	0.000	0.000	0.000
129	A	148	SER	0	-0.035	-0.023	50.676	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	149	MET	0	0.081	0.042	46.144	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	ASP	-1	-0.759	-0.819	46.319	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	151	TYR	0	-0.036	-0.061	40.905	0.002	0.002	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.856	0.906	33.135	0.039	0.039	0.000	0.000	0.000	0.000
134	A	153	GLN	0	-0.072	-0.016	38.892	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	154	THR	0	0.037	-0.014	33.071	0.001	0.001	0.000	0.000	0.000	0.000
136	A	155	GLN	0	-0.014	-0.009	33.895	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.020	0.014	27.667	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	157	CYS	0	0.028	-0.016	27.655	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	158	LEU	0	-0.056	-0.009	23.230	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	159	ILE	0	0.000	-0.009	23.249	0.009	0.009	0.000	0.000	0.000	0.000
141	A	160	GLY	0	0.087	0.053	20.189	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	161	CYS	0	-0.124	-0.028	17.589	0.027	0.027	0.000	0.000	0.000	0.000
143	A	162	ARG	1	0.893	0.930	15.281	0.383	0.383	0.000	0.000	0.000	0.000
144	A	163	PRO	0	-0.038	-0.002	20.005	0.009	0.009	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.049	0.012	21.035	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	165	ILE	0	0.012	-0.027	19.093	0.016	0.016	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.087	-0.045	22.633	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	GLU	-1	-0.943	-0.982	24.468	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	168	HIS	0	-0.007	-0.020	26.289	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	169	TRP	0	0.059	0.019	29.423	0.007	0.007	0.000	0.000	0.000	0.000
151	A	170	GLY	0	-0.003	0.000	31.553	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	171	LYS	1	0.870	0.932	33.114	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.088	0.052	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	173	THR	0	-0.056	-0.037	32.889	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	174	PRO	0	0.006	0.007	34.016	0.005	0.005	0.000	0.000	0.000	0.000
156	A	175	SER	0	0.000	-0.003	34.909	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	ASN	0	-0.050	-0.024	36.080	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	177	ALA	0	0.039	0.008	38.138	0.003	0.003	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.018	-0.006	41.290	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	GLN	0	0.029	0.027	42.352	0.000	0.000	0.000	0.000	0.000	0.000
161	A	180	VAL	0	0.007	0.001	40.390	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	181	LYS	1	0.871	0.924	43.694	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	182	ALA	0	-0.011	-0.009	46.630	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	GLY	0	-0.009	-0.012	47.539	0.001	0.001	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.891	-0.927	44.356	0.025	0.025	0.000	0.000	0.000	0.000
166	A	185	CYS	0	0.013	0.009	41.503	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	186	PRO	0	-0.034	-0.017	38.340	0.003	0.003	0.000	0.000	0.000	0.000
168	A	187	PRO	0	0.037	0.025	34.701	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	LEU	0	-0.004	-0.004	33.490	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	189	GLU	-1	-0.925	-0.975	28.151	0.045	0.045	0.000	0.000	0.000	0.000
171	A	190	LEU	0	-0.039	-0.018	24.781	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	191	LEU	0	0.005	0.017	26.023	0.002	0.002	0.000	0.000	0.000	0.000
173	A	192	ASN	0	0.012	0.005	21.003	0.001	0.001	0.000	0.000	0.000	0.000
174	A	193	THR	0	0.002	-0.013	24.133	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	194	VAL	0	0.018	0.010	23.136	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	195	LEU	0	0.004	0.010	25.259	0.012	0.012	0.000	0.000	0.000	0.000
177	A	196	GLN	0	-0.017	-0.035	27.350	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	197	ASP	-1	-0.871	-0.937	30.248	-0.089	-0.089	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.037	0.025	32.993	0.004	0.004	0.000	0.000	0.000	0.000
180	A	199	ASP	-1	-0.818	-0.862	30.821	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	200	MET	0	-0.008	-0.012	34.183	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	201	VAL	0	-0.003	0.023	31.861	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	ASP	-1	-0.801	-0.897	33.266	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	203	THR	0	0.001	-0.022	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	204	GLY	0	0.036	0.008	37.682	0.000	0.000	0.000	0.000	0.000	0.000
186	A	205	PHE	0	-0.045	-0.023	38.961	0.003	0.003	0.000	0.000	0.000	0.000
187	A	206	GLY	0	0.066	0.057	35.218	0.003	0.003	0.000	0.000	0.000	0.000
188	A	207	ALA	0	-0.034	-0.021	31.134	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	208	MET	0	0.047	0.045	32.360	0.005	0.005	0.000	0.000	0.000	0.000
190	A	209	ASP	-1	-0.799	-0.885	34.353	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.073	0.005	36.181	0.004	0.004	0.000	0.000	0.000	0.000
192	A	211	THR	0	-0.074	-0.022	38.692	0.001	0.001	0.000	0.000	0.000	0.000
193	A	212	THR	0	-0.074	-0.055	37.403	0.004	0.004	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.036	-0.015	35.865	0.004	0.004	0.000	0.000	0.000	0.000
195	A	214	GLN	0	-0.010	-0.015	40.071	0.002	0.002	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.024	0.024	43.402	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	ASN	0	0.007	-0.001	46.194	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	217	LYS	1	1.014	1.014	46.271	0.014	0.014	0.000	0.000	0.000	0.000
199	A	218	SER	0	-0.032	-0.037	47.245	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	219	ASP	-1	-0.914	-0.922	45.593	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	220	VAL	0	0.064	0.038	42.295	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	PRO	0	0.005	0.017	44.579	0.000	0.000	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.059	0.020	45.031	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	223	ASP	-1	-0.897	-0.914	43.127	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	224	ILE	0	0.079	0.023	39.780	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	225	CYS	0	-0.074	0.007	40.749	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	SER	0	-0.026	-0.031	42.321	0.002	0.002	0.000	0.000	0.000	0.000
208	A	227	SER	0	-0.085	-0.044	38.003	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	228	ILE	0	0.025	0.023	32.246	0.003	0.003	0.000	0.000	0.000	0.000
210	A	229	CYS	0	-0.054	-0.008	34.599	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	230	LYS	1	0.816	0.889	28.797	0.075	0.075	0.000	0.000	0.000	0.000
212	A	231	TYR	0	-0.018	-0.030	26.653	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	232	PRO	0	0.005	0.012	24.729	0.002	0.002	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.770	-0.869	21.075	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	234	TYR	0	-0.014	-0.041	20.406	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	235	LEU	0	0.079	0.049	19.060	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	236	LYS	1	0.887	0.951	16.517	0.007	0.007	0.000	0.000	0.000	0.000
218	A	237	MET	0	-0.034	0.004	15.595	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	238	VAL	0	-0.076	-0.018	15.188	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	239	SER	0	0.027	-0.010	12.802	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	240	GLU	-1	-0.817	-0.873	11.195	-0.431	-0.431	0.000	0.000	0.000	0.000
222	A	241	PRO	0	0.002	-0.006	6.542	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	242	TYR	0	0.062	0.031	6.121	-0.258	-0.258	0.000	0.000	0.000	0.000
224	A	243	GLY	0	0.020	0.017	9.520	0.029	0.029	0.000	0.000	0.000	0.000
225	A	244	ASP	-1	-0.860	-0.947	12.796	-0.768	-0.768	0.000	0.000	0.000	0.000
226	A	245	MET	0	-0.094	-0.005	15.381	0.070	0.070	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.004	-0.042	16.906	0.039	0.039	0.000	0.000	0.000	0.000
228	A	247	PHE	0	0.055	0.032	16.883	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	248	PHE	0	0.008	-0.020	18.380	0.017	0.017	0.000	0.000	0.000	0.000
230	A	249	TYR	0	-0.023	-0.014	20.229	0.014	0.014	0.000	0.000	0.000	0.000
231	A	250	LEU	0	-0.003	0.020	24.286	0.006	0.006	0.000	0.000	0.000	0.000
232	A	251	ARG	1	0.922	0.978	23.637	0.082	0.082	0.000	0.000	0.000	0.000
233	A	252	ARG	1	0.912	0.941	29.359	0.079	0.079	0.000	0.000	0.000	0.000
234	A	253	GLU	-1	-0.790	-0.861	30.390	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	254	GLN	0	-0.030	-0.010	34.450	0.005	0.005	0.000	0.000	0.000	0.000
236	A	255	MET	0	-0.076	-0.040	37.637	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	256	PHE	0	0.046	0.022	40.337	0.002	0.002	0.000	0.000	0.000	0.000
238	A	257	VAL	0	-0.003	-0.021	43.178	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.858	0.962	45.745	0.023	0.023	0.000	0.000	0.000	0.000
240	A	259	HIS	0	0.015	-0.033	48.405	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	LEU	0	0.021	0.012	47.930	0.000	0.000	0.000	0.000	0.000	0.000
242	A	261	PHE	0	-0.014	-0.011	49.636	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	ASN	0	0.010	-0.008	50.319	0.002	0.002	0.000	0.000	0.000	0.000
244	A	263	ARG	1	0.849	0.944	45.073	0.004	0.004	0.000	0.000	0.000	0.000
245	A	264	ALA	0	-0.010	-0.009	51.251	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	GLY	0	-0.067	-0.036	52.404	0.000	0.000	0.000	0.000	0.000	0.000
247	A	266	THR	0	0.035	0.004	52.444	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	VAL	0	0.009	0.008	49.548	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	-0.038	-0.006	47.988	0.001	0.001	0.000	0.000	0.000	0.000
250	A	269	GLU	-1	-0.880	-0.952	43.402	0.023	0.023	0.000	0.000	0.000	0.000
251	A	270	THR	0	-0.084	-0.028	47.905	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	271	VAL	0	0.036	0.008	50.423	0.002	0.002	0.000	0.000	0.000	0.000
253	A	272	PRO	0	0.038	0.014	49.003	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	ALA	0	-0.040	-0.046	52.112	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	ASP	-1	-0.919	-0.937	52.153	0.027	0.027	0.000	0.000	0.000	0.000
256	A	275	LEU	0	-0.017	-0.014	49.093	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	TYR	0	-0.011	-0.001	53.661	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	277	ILE	0	0.014	0.010	56.770	0.001	0.001	0.000	0.000	0.000	0.000
259	A	278	LYS	1	0.887	0.936	59.165	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	279	GLY	0	0.068	0.059	62.233	0.000	0.000	0.000	0.000	0.000	0.000
261	A	280	THR	0	-0.022	-0.029	64.048	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	THR	0	-0.026	-0.021	66.626	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	282	GLY	0	0.072	0.025	63.396	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	283	THR	0	-0.024	0.009	59.855	0.001	0.001	0.000	0.000	0.000	0.000
265	A	284	LEU	0	-0.063	-0.031	55.097	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	PRO	0	0.079	0.044	57.168	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	SER	0	-0.025	-0.005	52.768	0.002	0.002	0.000	0.000	0.000	0.000
268	A	287	THR	0	0.040	0.009	50.004	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	SER	0	-0.009	0.010	47.941	0.001	0.001	0.000	0.000	0.000	0.000
270	A	289	TYR	0	-0.026	0.001	47.430	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	290	PHE	0	0.023	0.004	45.341	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	PRO	0	0.048	0.039	43.387	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	THR	0	-0.092	-0.021	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	293	PRO	0	0.017	-0.001	42.070	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	SER	0	0.007	-0.041	43.520	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	GLY	0	-0.001	0.021	41.878	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	SER	0	-0.087	-0.049	42.648	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	297	MET	0	0.043	0.013	44.127	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.005	0.029	42.283	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	299	THR	0	-0.006	-0.036	43.008	0.001	0.001	0.000	0.000	0.000	0.000
281	A	300	SER	0	-0.007	-0.031	42.386	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	301	ASP	-1	-0.942	-0.941	41.733	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	302	ALA	0	0.082	0.049	38.933	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	303	GLN	0	-0.040	-0.004	37.339	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	304	ILE	0	0.029	0.016	31.018	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	305	PHE	0	-0.008	0.006	32.478	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	306	ASN	0	-0.060	-0.030	35.530	0.004	0.004	0.000	0.000	0.000	0.000
288	A	307	LYS	1	0.934	0.980	34.492	0.094	0.094	0.000	0.000	0.000	0.000
289	A	308	PRO	0	-0.018	-0.019	32.846	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	309	TYR	0	-0.088	-0.062	27.792	0.002	0.002	0.000	0.000	0.000	0.000
291	A	310	TRP	0	0.075	0.027	27.107	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.047	-0.016	21.098	0.010	0.010	0.000	0.000	0.000	0.000
293	A	312	GLN	0	0.016	0.007	21.884	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	313	ARG	1	0.915	0.941	18.123	0.244	0.244	0.000	0.000	0.000	0.000
295	A	314	ALA	0	-0.036	0.022	15.825	0.039	0.039	0.000	0.000	0.000	0.000
296	A	315	GLN	0	-0.006	-0.012	14.891	0.021	0.021	0.000	0.000	0.000	0.000
297	A	316	GLY	0	0.032	0.017	12.628	0.023	0.023	0.000	0.000	0.000	0.000
298	A	317	HIS	0	-0.022	-0.023	6.539	-0.048	-0.048	0.000	0.000	0.000	0.000
299	A	318	ASN	0	-0.070	-0.012	10.901	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	319	ASN	0	0.051	-0.021	13.681	0.152	0.152	0.000	0.000	0.000	0.000
301	A	320	GLY	0	0.019	-0.005	16.438	0.040	0.040	0.000	0.000	0.000	0.000
302	A	321	ILE	0	0.025	0.030	16.128	0.059	0.059	0.000	0.000	0.000	0.000
303	A	322	CYS	0	-0.059	-0.010	18.245	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	323	TRP	0	0.094	0.013	13.797	0.067	0.067	0.000	0.000	0.000	0.000
305	A	324	SER	0	0.023	0.010	19.005	0.022	0.022	0.000	0.000	0.000	0.000
306	A	325	ASN	0	-0.038	-0.020	21.590	0.022	0.022	0.000	0.000	0.000	0.000
307	A	326	GLN	0	0.013	0.020	22.471	0.059	0.059	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.031	-0.003	22.841	-0.022	-0.022	0.000	0.000	0.000	0.000
309	A	328	PHE	0	-0.012	0.003	22.691	0.026	0.026	0.000	0.000	0.000	0.000
310	A	329	VAL	0	0.014	0.025	25.125	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	330	THR	0	0.000	-0.011	26.158	0.015	0.015	0.000	0.000	0.000	0.000
312	A	331	VAL	0	-0.039	-0.023	28.088	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	332	VAL	0	0.004	0.006	31.111	0.005	0.005	0.000	0.000	0.000	0.000
314	A	333	ASP	-1	-0.754	-0.855	33.459	-0.074	-0.074	0.000	0.000	0.000	0.000
315	A	334	THR	0	0.066	0.065	36.680	0.003	0.003	0.000	0.000	0.000	0.000
316	A	335	THR	0	-0.015	-0.009	38.921	0.004	0.004	0.000	0.000	0.000	0.000
317	A	336	ARG	1	0.857	0.902	39.244	0.076	0.076	0.000	0.000	0.000	0.000
318	A	337	SER	0	-0.019	0.007	42.048	0.002	0.002	0.000	0.000	0.000	0.000
319	A	338	THR	0	-0.001	0.003	43.897	0.003	0.003	0.000	0.000	0.000	0.000
320	A	339	ASN	0	0.019	-0.010	47.074	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	340	MET	0	-0.021	0.009	49.374	0.002	0.002	0.000	0.000	0.000	0.000
322	A	341	SER	0	0.077	0.026	52.664	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	VAL	0	-0.116	-0.051	55.494	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	CYS	0	0.030	0.006	57.929	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	SER	0	-0.038	-0.019	61.401	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	345	ALA	0	-0.013	-0.016	63.409	0.001	0.001	0.000	0.000	0.000	0.000
327	A	346	VAL	0	-0.063	-0.024	67.099	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	347	SER	0	-0.008	0.000	68.850	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	SER	0	0.009	-0.003	71.147	0.000	0.000	0.000	0.000	0.000	0.000
330	A	349	SER	0	-0.002	0.000	72.748	0.000	0.000	0.000	0.000	0.000	0.000
331	A	350	ASP	-1	-0.868	-0.903	74.518	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	351	SER	0	0.018	-0.002	76.031	0.000	0.000	0.000	0.000	0.000	0.000
333	A	352	THR	0	-0.036	-0.023	76.669	0.001	0.001	0.000	0.000	0.000	0.000
334	A	353	TYR	0	-0.028	-0.012	66.504	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	LYS	1	0.919	0.941	72.149	0.018	0.018	0.000	0.000	0.000	0.000
336	A	355	ASN	0	0.016	-0.011	66.381	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	ASP	-1	-0.881	-0.918	67.508	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	357	ASN	0	-0.040	-0.023	68.488	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	358	PHE	0	-0.021	-0.013	65.352	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	359	LYS	1	0.970	0.989	61.617	0.024	0.024	0.000	0.000	0.000	0.000
341	A	360	GLU	-1	-0.812	-0.895	58.835	-0.027	-0.027	0.000	0.000	0.000	0.000
342	A	361	TYR	0	-0.088	-0.044	55.374	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	LEU	0	0.021	0.011	51.386	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	ARG	1	0.887	0.935	50.160	0.040	0.040	0.000	0.000	0.000	0.000
345	A	364	HIS	0	0.052	0.024	43.412	0.002	0.002	0.000	0.000	0.000	0.000
346	A	365	GLY	0	0.012	-0.012	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	366	GLU	-1	-0.831	-0.892	39.563	-0.069	-0.069	0.000	0.000	0.000	0.000
348	A	367	GLU	-1	-0.826	-0.912	41.896	-0.070	-0.070	0.000	0.000	0.000	0.000
349	A	368	TYR	0	0.005	-0.010	35.231	0.000	0.000	0.000	0.000	0.000	0.000
350	A	369	ASP	-1	-0.843	-0.916	37.548	-0.105	-0.105	0.000	0.000	0.000	0.000
351	A	370	LEU	0	-0.027	0.000	32.328	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	371	GLN	0	-0.030	-0.014	33.753	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	372	PHE	0	0.023	-0.001	28.336	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	373	ILE	0	0.012	-0.004	29.339	0.012	0.012	0.000	0.000	0.000	0.000
355	A	374	PHE	0	0.003	0.000	25.585	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	375	GLN	0	0.060	0.035	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	376	LEU	0	0.001	0.006	24.730	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	377	CYS	0	-0.070	-0.012	20.630	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.911	0.949	21.650	0.283	0.283	0.000	0.000	0.000	0.000
360	A	379	ILE	0	0.007	-0.001	16.023	-0.028	-0.028	0.000	0.000	0.000	0.000
361	A	380	THR	0	0.060	0.024	17.824	0.053	0.053	0.000	0.000	0.000	0.000
362	A	381	LEU	0	-0.002	0.001	16.792	-0.066	-0.066	0.000	0.000	0.000	0.000
363	A	382	THR	0	0.023	0.012	14.380	0.045	0.045	0.000	0.000	0.000	0.000
364	A	383	ALA	0	0.010	-0.014	14.799	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	384	ASP	-1	-0.817	-0.903	10.350	-0.624	-0.624	0.000	0.000	0.000	0.000
366	A	385	VAL	0	-0.012	0.008	10.091	-0.232	-0.232	0.000	0.000	0.000	0.000
367	A	386	MET	0	-0.037	-0.025	11.544	-0.081	-0.081	0.000	0.000	0.000	0.000
368	A	387	THR	0	0.011	0.014	9.227	0.053	0.053	0.000	0.000	0.000	0.000
369	A	388	TYR	0	-0.047	-0.031	4.798	-0.224	-0.116	-0.001	-0.026	-0.082	0.000
370	A	389	ILE	0	0.015	0.001	8.359	-0.075	-0.075	0.000	0.000	0.000	0.000
371	A	390	HIS	0	-0.009	0.010	11.367	0.030	0.030	0.000	0.000	0.000	0.000
372	A	391	SER	0	-0.048	-0.023	7.286	0.140	0.140	0.000	0.000	0.000	0.000
373	A	392	MET	0	-0.096	-0.030	8.508	-0.047	-0.047	0.000	0.000	0.000	0.000
374	A	393	ASN	0	-0.009	-0.020	9.468	0.223	0.223	0.000	0.000	0.000	0.000
375	A	394	PRO	0	0.063	0.047	13.245	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	395	SER	0	0.030	0.003	15.481	0.014	0.014	0.000	0.000	0.000	0.000
377	A	396	ILE	0	-0.066	-0.011	13.922	0.030	0.030	0.000	0.000	0.000	0.000
378	A	397	LEU	0	-0.032	-0.029	14.389	0.031	0.031	0.000	0.000	0.000	0.000
379	A	398	GLU	-1	-0.926	-0.969	18.405	-0.240	-0.240	0.000	0.000	0.000	0.000
380	A	399	ASP	-1	-0.885	-0.924	20.878	-0.252	-0.252	0.000	0.000	0.000	0.000
381	A	400	TRP	0	-0.083	-0.035	17.203	0.008	0.008	0.000	0.000	0.000	0.000
382	A	401	ASN	0	-0.019	-0.032	22.680	0.024	0.024	0.000	0.000	0.000	0.000
383	A	402	GLY	0	-0.002	0.001	25.966	0.002	0.002	0.000	0.000	0.000	0.000
384	A	403	GLY	0	-0.012	-0.010	26.985	0.013	0.013	0.000	0.000	0.000	0.000
385	A	404	SER	0	-0.023	-0.012	23.425	0.014	0.014	0.000	0.000	0.000	0.000
386	A	405	GLY	0	0.000	-0.008	25.518	0.012	0.012	0.000	0.000	0.000	0.000
387	A	406	GLY	0	-0.005	0.004	26.297	0.000	0.000	0.000	0.000	0.000	0.000
388	A	407	ASP	-1	-0.881	-0.950	27.165	-0.104	-0.104	0.000	0.000	0.000	0.000
389	A	440	PRO	0	-0.024	-0.006	23.434	0.007	0.007	0.000	0.000	0.000	0.000
390	A	441	LEU	0	-0.015	-0.027	22.489	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	442	LYS	1	0.887	0.968	26.280	0.094	0.094	0.000	0.000	0.000	0.000
392	A	443	ASN	0	-0.039	-0.029	27.747	0.010	0.010	0.000	0.000	0.000	0.000
393	A	444	TYR	0	-0.028	-0.003	23.987	0.009	0.009	0.000	0.000	0.000	0.000
394	A	445	THR	0	0.026	0.021	29.647	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	446	PHE	0	0.005	-0.018	25.991	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	447	TRP	0	-0.042	0.001	31.671	0.004	0.004	0.000	0.000	0.000	0.000
397	A	448	GLU	-1	-0.798	-0.902	31.481	-0.150	-0.150	0.000	0.000	0.000	0.000
398	A	449	VAL	0	0.005	-0.006	32.212	0.008	0.008	0.000	0.000	0.000	0.000
399	A	450	ASP	-1	-0.823	-0.894	32.126	-0.160	-0.160	0.000	0.000	0.000	0.000
400	A	451	LEU	0	-0.022	-0.017	31.591	0.009	0.009	0.000	0.000	0.000	0.000
401	A	452	LYS	1	0.862	0.921	31.455	0.154	0.154	0.000	0.000	0.000	0.000
402	A	453	GLU	-1	-0.911	-0.966	34.008	-0.123	-0.123	0.000	0.000	0.000	0.000
403	A	454	LYS	1	0.833	0.941	35.834	0.116	0.116	0.000	0.000	0.000	0.000
404	A	455	PHE	0	-0.005	-0.016	29.389	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	456	SER	0	-0.031	-0.012	35.482	0.006	0.006	0.000	0.000	0.000	0.000
406	A	457	ALA	0	0.096	0.045	35.733	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	458	ASP	-1	-0.915	-0.928	36.803	-0.116	-0.116	0.000	0.000	0.000	0.000
408	A	459	LEU	0	0.014	-0.027	33.470	0.004	0.004	0.000	0.000	0.000	0.000
409	A	460	ASP	-1	-0.854	-0.917	37.621	-0.093	-0.093	0.000	0.000	0.000	0.000
410	A	461	GLN	0	-0.041	-0.020	40.798	0.007	0.007	0.000	0.000	0.000	0.000
411	A	462	PHE	0	0.018	0.013	38.437	0.002	0.002	0.000	0.000	0.000	0.000
412	A	463	PRO	0	0.009	-0.006	39.625	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	464	LEU	0	0.018	0.014	32.611	0.000	0.000	0.000	0.000	0.000	0.000
414	A	465	GLY	0	0.020	-0.009	35.307	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	466	ARG	1	0.911	0.959	36.250	0.091	0.091	0.000	0.000	0.000	0.000
416	A	467	LYS	1	0.818	0.883	35.846	0.111	0.111	0.000	0.000	0.000	0.000
417	A	468	PHE	0	-0.003	-0.001	28.723	0.000	0.000	0.000	0.000	0.000	0.000
418	A	469	LEU	0	-0.012	0.001	33.159	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	470	LEU	0	0.025	0.024	35.324	0.002	0.002	0.000	0.000	0.000	0.000
420	A	471	GLN	0	-0.077	-0.035	29.688	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	472	ALA	0	-0.027	-0.016	30.585	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	473	GLY	0	-0.007	0.006	31.523	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	474	LEU	0	-0.080	-0.042	31.947	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:20:ALA)