FMO DATABASE

FMODB ID: 4916N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7001288.778911
FMO2-HF: Nuclear repulsion	6833632.50968
FMO2-HF: Total energy	-167656.269231
FMO2-MP2: Total energy	-168139.928995

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.
-1.798	-0.4	0	-0.67	-0.727	0.002

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 : -0.026 / 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	22	VAL	0	0.027	0.001	3.735	-1.147	0.139	0.001	-0.645	-0.641	0.002
4	A	23	SER	0	0.041	0.028	6.045	0.417	0.417	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.032	0.011	9.612	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	25	ASP	-1	-0.973	-0.980	12.438	-0.418	-0.418	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.970	-0.993	8.650	-0.841	-0.841	0.000	0.000	0.000	0.000
8	A	27	TYR	0	-0.033	-0.006	9.718	0.024	0.024	0.000	0.000	0.000	0.000
9	A	28	VAL	0	-0.066	-0.024	13.394	0.086	0.086	0.000	0.000	0.000	0.000
10	A	29	THR	0	-0.021	-0.007	16.713	0.017	0.017	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.920	0.960	17.709	0.299	0.299	0.000	0.000	0.000	0.000
12	A	31	THR	0	0.008	-0.010	22.308	0.008	0.008	0.000	0.000	0.000	0.000
13	A	32	ASN	0	-0.014	-0.012	25.989	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	33	ILE	0	0.018	0.031	28.311	0.012	0.012	0.000	0.000	0.000	0.000
15	A	34	TYR	0	0.019	-0.013	26.732	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	35	TYR	0	0.055	0.039	30.738	0.006	0.006	0.000	0.000	0.000	0.000
17	A	36	HIS	1	0.859	0.930	31.871	0.050	0.050	0.000	0.000	0.000	0.000
18	A	37	ALA	0	0.014	0.012	32.083	0.001	0.001	0.000	0.000	0.000	0.000
19	A	38	GLY	0	-0.004	-0.036	34.238	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	39	SER	0	-0.031	-0.013	35.318	0.002	0.002	0.000	0.000	0.000	0.000
21	A	40	SER	0	-0.012	-0.003	37.069	0.000	0.000	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.976	0.982	39.732	0.012	0.012	0.000	0.000	0.000	0.000
23	A	42	LEU	0	-0.016	0.013	36.190	0.001	0.001	0.000	0.000	0.000	0.000
24	A	43	LEU	0	0.000	-0.002	40.607	0.000	0.000	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.047	0.020	41.256	0.001	0.001	0.000	0.000	0.000	0.000
26	A	45	VAL	0	0.010	0.009	43.253	0.000	0.000	0.000	0.000	0.000	0.000
27	A	46	GLY	0	-0.025	-0.029	46.183	0.000	0.000	0.000	0.000	0.000	0.000
28	A	47	HIS	0	0.022	0.032	47.012	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	48	PRO	0	0.049	0.040	45.094	0.001	0.001	0.000	0.000	0.000	0.000
30	A	49	TYR	0	-0.050	-0.067	44.509	0.002	0.002	0.000	0.000	0.000	0.000
31	A	50	TYR	0	-0.017	-0.041	45.056	0.003	0.003	0.000	0.000	0.000	0.000
32	A	51	ALA	0	0.008	0.001	44.642	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	52	ILE	0	-0.001	0.010	46.652	0.001	0.001	0.000	0.000	0.000	0.000
34	A	53	LYS	1	0.930	0.984	46.971	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	54	LYN	0	-0.039	0.002	50.438	0.000	0.000	0.000	0.000	0.000	0.000
36	A	55	GLN	0	0.018	-0.005	53.712	0.001	0.001	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.849	-0.914	56.451	0.021	0.021	0.000	0.000	0.000	0.000
38	A	57	SER	0	-0.044	-0.029	51.997	0.001	0.001	0.000	0.000	0.000	0.000
39	A	58	ASN	0	0.028	0.003	47.004	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	59	LYS	1	0.980	0.977	47.669	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	60	ILE	0	-0.018	-0.012	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	61	ALA	0	-0.031	-0.004	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	62	VAL	0	-0.032	-0.019	48.469	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	63	PRO	0	0.039	0.008	43.508	0.002	0.002	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.893	0.956	41.006	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	65	VAL	0	0.003	0.040	41.697	0.002	0.002	0.000	0.000	0.000	0.000
47	A	66	SER	0	-0.013	-0.014	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	67	GLY	0	0.109	0.076	40.116	0.000	0.000	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.117	-0.055	38.172	0.000	0.000	0.000	0.000	0.000	0.000
50	A	69	GLN	0	0.070	-0.011	36.302	0.001	0.001	0.000	0.000	0.000	0.000
51	A	70	TYR	0	-0.096	-0.058	28.685	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	71	ARG	1	0.863	0.930	32.156	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.007	0.012	27.445	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	73	PHE	0	-0.001	0.008	29.782	0.001	0.001	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.889	0.952	26.596	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	75	VAL	0	0.037	0.006	27.898	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	76	LYS	1	0.849	0.911	26.602	0.010	0.010	0.000	0.000	0.000	0.000
58	A	77	LEU	0	0.034	0.008	25.672	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	78	PRO	0	-0.035	0.022	28.858	0.003	0.003	0.000	0.000	0.000	0.000
60	A	79	ASP	-1	-0.852	-0.936	26.382	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	80	PRO	0	-0.009	-0.030	25.206	0.004	0.004	0.000	0.000	0.000	0.000
62	A	81	ASN	0	-0.014	-0.022	23.928	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	82	LYS	1	0.913	0.963	28.058	0.056	0.056	0.000	0.000	0.000	0.000
64	A	83	PHE	0	-0.002	0.007	31.236	0.003	0.003	0.000	0.000	0.000	0.000
65	A	84	GLY	0	0.042	0.043	31.978	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	85	PHE	0	-0.053	-0.040	29.452	0.003	0.003	0.000	0.000	0.000	0.000
67	A	86	PRO	0	0.005	-0.006	33.652	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.850	-0.951	31.410	-0.125	-0.125	0.000	0.000	0.000	0.000
69	A	88	THR	0	-0.064	-0.004	28.738	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	89	SER	0	0.012	0.003	30.951	0.003	0.003	0.000	0.000	0.000	0.000
71	A	90	PHE	0	-0.031	0.006	28.294	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	91	TYR	0	-0.040	-0.055	24.589	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	92	ASP	-1	-0.747	-0.845	25.913	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	93	PRO	0	-0.047	-0.014	25.614	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	94	ALA	0	-0.042	-0.022	26.043	0.003	0.003	0.000	0.000	0.000	0.000
76	A	95	SER	0	-0.020	-0.027	22.166	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	96	GLN	0	-0.021	-0.019	21.180	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	97	ARG	1	0.862	0.933	20.476	0.162	0.162	0.000	0.000	0.000	0.000
79	A	98	LEU	0	-0.010	0.024	21.700	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	99	VAL	0	-0.030	-0.021	18.573	0.012	0.012	0.000	0.000	0.000	0.000
81	A	100	TRP	0	0.002	0.009	21.962	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	101	ALA	0	0.007	-0.013	21.209	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	102	CYS	0	-0.076	-0.035	22.287	0.016	0.016	0.000	0.000	0.000	0.000
84	A	103	THR	0	-0.003	0.001	23.229	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	104	GLY	0	0.038	-0.013	25.686	0.000	0.000	0.000	0.000	0.000	0.000
86	A	105	VAL	0	-0.007	0.024	26.735	0.003	0.003	0.000	0.000	0.000	0.000
87	A	106	GLU	-1	-0.921	-0.972	29.455	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	107	VAL	0	0.028	0.025	31.385	0.002	0.002	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.024	0.004	34.070	0.003	0.003	0.000	0.000	0.000	0.000
90	A	109	ARG	1	0.719	0.858	36.716	0.003	0.003	0.000	0.000	0.000	0.000
91	A	110	GLY	0	0.082	0.052	39.767	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	111	GLN	0	-0.087	-0.066	43.197	0.003	0.003	0.000	0.000	0.000	0.000
93	A	112	PRO	0	-0.082	-0.037	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	113	LEU	0	0.058	0.018	43.318	0.001	0.001	0.000	0.000	0.000	0.000
95	A	114	GLY	0	-0.029	-0.006	45.299	0.000	0.000	0.000	0.000	0.000	0.000
96	A	115	VAL	0	-0.011	-0.015	44.734	0.001	0.001	0.000	0.000	0.000	0.000
97	A	116	GLY	0	0.009	0.018	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	117	ILE	0	0.022	0.005	46.592	0.000	0.000	0.000	0.000	0.000	0.000
99	A	118	SER	0	-0.049	-0.015	44.604	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	119	GLY	0	0.043	0.005	47.613	0.001	0.001	0.000	0.000	0.000	0.000
101	A	120	HIS	0	-0.009	-0.002	48.572	0.000	0.000	0.000	0.000	0.000	0.000
102	A	121	PRO	0	0.002	-0.005	51.206	0.000	0.000	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.057	-0.041	53.372	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.114	0.048	48.659	0.002	0.002	0.000	0.000	0.000	0.000
105	A	124	ASN	0	0.026	-0.003	50.132	0.001	0.001	0.000	0.000	0.000	0.000
106	A	125	LYS	1	0.825	0.910	50.989	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.092	-0.012	53.267	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.844	-0.957	55.574	0.027	0.027	0.000	0.000	0.000	0.000
109	A	128	ASP	-1	-0.940	-0.984	54.955	0.025	0.025	0.000	0.000	0.000	0.000
110	A	129	THR	0	-0.034	-0.011	52.405	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.928	-0.964	53.263	0.023	0.023	0.000	0.000	0.000	0.000
112	A	131	ASN	0	-0.035	-0.026	54.851	0.000	0.000	0.000	0.000	0.000	0.000
113	A	132	SER	0	-0.011	0.020	58.440	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	133	ASN	0	0.046	0.026	60.224	0.000	0.000	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.892	0.918	63.830	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	135	TYR	0	0.024	0.020	61.848	0.001	0.001	0.000	0.000	0.000	0.000
117	A	136	VAL	0	-0.013	0.003	63.671	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	137	GLY	0	0.005	-0.005	63.772	0.001	0.001	0.000	0.000	0.000	0.000
119	A	138	ASN	0	-0.026	-0.023	62.119	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	SER	0	-0.007	0.015	59.579	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	140	GLY	0	0.023	0.005	62.710	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	THR	0	-0.014	-0.007	59.701	0.002	0.002	0.000	0.000	0.000	0.000
123	A	142	ASP	-1	-0.886	-0.944	57.569	0.029	0.029	0.000	0.000	0.000	0.000
124	A	143	ASN	0	0.034	0.018	57.830	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.746	0.865	53.137	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.855	-0.934	55.438	0.023	0.023	0.000	0.000	0.000	0.000
127	A	146	CYS	0	-0.040	-0.009	54.958	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	ILE	0	0.004	0.018	51.305	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	148	SER	0	-0.033	-0.019	50.646	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	MET	0	0.025	0.011	45.234	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	ASP	-1	-0.801	-0.866	46.112	0.020	0.020	0.000	0.000	0.000	0.000
132	A	151	TYR	0	-0.023	-0.057	40.871	0.002	0.002	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.887	0.928	33.313	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	153	GLN	0	-0.062	-0.009	38.709	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	154	THR	0	0.016	-0.011	32.734	0.001	0.001	0.000	0.000	0.000	0.000
136	A	155	GLN	0	0.000	-0.021	33.882	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	156	LEU	0	0.021	0.023	27.712	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	CYS	0	0.030	-0.033	27.407	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	158	LEU	0	-0.062	0.000	23.258	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	159	ILE	0	0.012	-0.001	23.171	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	160	GLY	0	0.076	0.046	20.157	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	161	CYS	0	-0.096	-0.027	17.698	0.009	0.009	0.000	0.000	0.000	0.000
143	A	162	ARG	1	0.944	0.975	15.502	-0.144	-0.144	0.000	0.000	0.000	0.000
144	A	163	PRO	0	-0.064	-0.008	20.135	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.088	0.028	21.025	0.021	0.021	0.000	0.000	0.000	0.000
146	A	165	ILE	0	-0.001	-0.020	19.698	0.001	0.001	0.000	0.000	0.000	0.000
147	A	166	GLY	0	-0.076	-0.048	22.614	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	167	GLU	-1	-0.932	-0.979	24.505	0.135	0.135	0.000	0.000	0.000	0.000
149	A	168	HIS	0	-0.002	-0.015	26.274	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	169	TRP	0	0.065	0.021	29.481	0.010	0.010	0.000	0.000	0.000	0.000
151	A	170	GLY	0	-0.004	-0.005	31.542	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	171	LYS	1	0.907	0.959	33.102	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.083	0.048	32.729	0.005	0.005	0.000	0.000	0.000	0.000
154	A	173	THR	0	-0.047	-0.035	32.910	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	174	PRO	0	-0.003	0.006	34.017	0.005	0.005	0.000	0.000	0.000	0.000
156	A	175	SER	0	0.004	-0.002	34.813	0.003	0.003	0.000	0.000	0.000	0.000
157	A	176	ASN	0	-0.054	-0.020	36.110	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	177	ALA	0	0.055	0.013	38.322	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.019	-0.006	41.342	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	179	GLN	0	0.021	0.021	42.398	0.002	0.002	0.000	0.000	0.000	0.000
161	A	180	VAL	0	-0.004	0.003	40.217	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	181	LYS	1	0.930	0.963	43.689	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	182	ALA	0	-0.005	-0.004	46.623	0.001	0.001	0.000	0.000	0.000	0.000
164	A	183	GLY	0	-0.006	-0.012	47.512	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.936	-0.969	44.294	0.061	0.061	0.000	0.000	0.000	0.000
166	A	185	CYS	0	0.036	0.017	40.137	0.000	0.000	0.000	0.000	0.000	0.000
167	A	186	PRO	0	-0.076	-0.027	38.369	0.003	0.003	0.000	0.000	0.000	0.000
168	A	187	PRO	0	0.032	0.017	34.733	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	LEU	0	0.006	0.008	33.474	0.001	0.001	0.000	0.000	0.000	0.000
170	A	189	GLU	-1	-0.920	-0.987	27.973	0.167	0.167	0.000	0.000	0.000	0.000
171	A	190	LEU	0	-0.020	-0.004	24.742	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	191	LEU	0	0.007	0.017	26.013	0.013	0.013	0.000	0.000	0.000	0.000
173	A	192	ASN	0	-0.003	-0.003	20.987	0.027	0.027	0.000	0.000	0.000	0.000
174	A	193	THR	0	-0.017	-0.022	24.118	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	194	VAL	0	0.027	0.012	23.344	0.002	0.002	0.000	0.000	0.000	0.000
176	A	195	LEU	0	-0.024	-0.013	25.240	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	196	GLN	0	-0.041	-0.034	27.329	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	197	ASP	-1	-0.872	-0.923	30.249	0.021	0.021	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.040	0.032	32.970	0.002	0.002	0.000	0.000	0.000	0.000
180	A	199	ASP	-1	-0.864	-0.914	30.977	0.065	0.065	0.000	0.000	0.000	0.000
181	A	200	MET	0	0.006	-0.003	34.162	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	201	VAL	0	0.014	0.016	32.099	0.006	0.006	0.000	0.000	0.000	0.000
183	A	202	ASP	-1	-0.813	-0.896	32.796	0.051	0.051	0.000	0.000	0.000	0.000
184	A	203	THR	0	-0.002	-0.019	35.009	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	204	GLY	0	0.026	0.002	37.657	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	205	PHE	0	-0.042	-0.021	38.945	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	206	GLY	0	0.050	0.048	35.203	0.003	0.003	0.000	0.000	0.000	0.000
188	A	207	ALA	0	-0.034	-0.017	31.084	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	208	MET	0	0.042	0.045	32.345	0.009	0.009	0.000	0.000	0.000	0.000
190	A	209	ASP	-1	-0.816	-0.897	34.339	0.075	0.075	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.064	-0.006	36.167	0.001	0.001	0.000	0.000	0.000	0.000
192	A	211	THR	0	-0.066	-0.009	38.849	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	212	THR	0	-0.080	-0.050	37.259	0.000	0.000	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.055	-0.046	35.824	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	GLN	0	0.010	0.024	40.059	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.019	0.026	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	ASN	0	-0.013	-0.018	46.181	0.000	0.000	0.000	0.000	0.000	0.000
198	A	217	LYS	1	1.008	1.000	46.230	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	218	SER	0	-0.022	-0.020	47.230	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	219	ASP	-1	-0.977	-0.963	45.650	0.045	0.045	0.000	0.000	0.000	0.000
201	A	220	VAL	0	0.063	0.067	42.228	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	PRO	0	0.009	0.012	44.577	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.046	0.019	45.014	0.002	0.002	0.000	0.000	0.000	0.000
204	A	223	ASP	-1	-0.888	-0.941	42.906	0.033	0.033	0.000	0.000	0.000	0.000
205	A	224	ILE	0	0.045	0.007	39.516	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	CYS	0	-0.069	-0.019	40.732	0.003	0.003	0.000	0.000	0.000	0.000
207	A	226	SER	0	-0.071	-0.043	42.291	0.002	0.002	0.000	0.000	0.000	0.000
208	A	227	SER	0	-0.049	-0.030	38.114	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	ILE	0	0.020	0.020	32.135	0.002	0.002	0.000	0.000	0.000	0.000
210	A	229	CYS	0	-0.072	-0.022	34.581	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	230	LYS	1	0.884	0.945	28.690	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	231	TYR	0	-0.027	-0.024	26.682	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	232	PRO	0	0.011	0.011	24.556	0.011	0.011	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.782	-0.883	20.939	0.178	0.178	0.000	0.000	0.000	0.000
215	A	234	TYR	0	-0.042	-0.048	20.389	0.006	0.006	0.000	0.000	0.000	0.000
216	A	235	LEU	0	0.073	0.033	19.043	0.000	0.000	0.000	0.000	0.000	0.000
217	A	236	LYS	1	0.893	0.960	16.014	-0.326	-0.326	0.000	0.000	0.000	0.000
218	A	237	MET	0	-0.055	-0.021	15.579	0.010	0.010	0.000	0.000	0.000	0.000
219	A	238	VAL	0	-0.069	-0.012	15.168	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	239	SER	0	0.035	-0.004	12.751	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	240	GLU	-1	-0.934	-0.933	11.180	0.303	0.303	0.000	0.000	0.000	0.000
222	A	241	PRO	0	-0.015	-0.019	6.572	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	242	TYR	0	0.091	0.050	6.712	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	243	GLY	0	0.015	0.007	9.495	-0.124	-0.124	0.000	0.000	0.000	0.000
225	A	244	ASP	-1	-0.864	-0.941	12.772	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	245	MET	0	-0.068	-0.002	15.357	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.007	-0.053	16.878	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	247	PHE	0	0.041	0.049	16.910	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	248	PHE	0	-0.009	-0.028	18.356	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	249	TYR	0	-0.031	-0.014	20.261	0.021	0.021	0.000	0.000	0.000	0.000
231	A	250	LEU	0	0.004	0.028	24.265	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	251	ARG	1	0.984	1.005	23.823	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	252	ARG	1	0.890	0.940	29.339	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	GLU	-1	-0.781	-0.866	30.364	0.044	0.044	0.000	0.000	0.000	0.000
235	A	254	GLN	0	-0.038	-0.026	34.432	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	MET	0	-0.054	-0.029	37.620	0.001	0.001	0.000	0.000	0.000	0.000
237	A	256	PHE	0	0.044	0.036	40.320	0.000	0.000	0.000	0.000	0.000	0.000
238	A	257	VAL	0	0.006	-0.009	43.163	0.001	0.001	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.904	0.985	45.731	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	259	HIS	0	0.040	-0.020	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	LEU	0	0.025	0.005	48.081	0.002	0.002	0.000	0.000	0.000	0.000
242	A	261	PHE	0	-0.002	0.007	49.622	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	ASN	0	0.086	0.037	50.307	0.003	0.003	0.000	0.000	0.000	0.000
244	A	263	ARG	1	0.876	0.955	44.969	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	264	ALA	0	-0.044	-0.041	51.239	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	265	GLY	0	-0.062	-0.018	52.393	0.001	0.001	0.000	0.000	0.000	0.000
247	A	266	THR	0	0.010	-0.008	53.199	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	VAL	0	0.046	0.019	49.424	0.001	0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	-0.037	-0.003	47.985	0.000	0.000	0.000	0.000	0.000	0.000
250	A	269	GLU	-1	-0.914	-0.968	43.171	0.065	0.065	0.000	0.000	0.000	0.000
251	A	270	THR	0	-0.082	-0.033	47.899	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	271	VAL	0	0.046	0.023	50.419	0.001	0.001	0.000	0.000	0.000	0.000
253	A	272	PRO	0	0.061	0.014	49.115	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	273	ALA	0	-0.044	-0.048	52.109	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	274	ASP	-1	-0.932	-0.946	52.213	0.042	0.042	0.000	0.000	0.000	0.000
256	A	275	LEU	0	-0.014	-0.013	49.102	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	TYR	0	-0.038	-0.010	53.658	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	277	ILE	0	0.023	0.017	56.766	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	LYS	1	0.890	0.943	59.588	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	279	GLY	0	0.073	0.059	62.233	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	280	THR	0	-0.025	-0.023	64.043	0.001	0.001	0.000	0.000	0.000	0.000
262	A	281	THR	0	-0.052	-0.033	66.619	0.000	0.000	0.000	0.000	0.000	0.000
263	A	282	GLY	0	0.068	0.026	63.391	0.000	0.000	0.000	0.000	0.000	0.000
264	A	283	THR	0	-0.010	0.003	59.565	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	LEU	0	-0.065	-0.035	55.080	0.001	0.001	0.000	0.000	0.000	0.000
266	A	285	PRO	0	0.043	0.037	57.014	0.001	0.001	0.000	0.000	0.000	0.000
267	A	286	SER	0	0.003	0.001	52.629	0.002	0.002	0.000	0.000	0.000	0.000
268	A	287	THR	0	0.029	0.006	49.825	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	288	SER	0	-0.017	0.014	47.890	0.002	0.002	0.000	0.000	0.000	0.000
270	A	289	TYR	0	0.008	0.013	47.293	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	290	PHE	0	-0.017	-0.018	45.321	0.003	0.003	0.000	0.000	0.000	0.000
272	A	291	PRO	0	0.050	0.037	43.464	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	292	THR	0	-0.073	-0.014	45.018	0.001	0.001	0.000	0.000	0.000	0.000
274	A	293	PRO	0	0.006	-0.005	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	294	SER	0	0.028	-0.006	43.491	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	295	GLY	0	-0.003	0.007	41.863	0.001	0.001	0.000	0.000	0.000	0.000
277	A	296	SER	0	-0.068	-0.036	42.630	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	297	MET	0	0.042	0.009	44.088	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.009	0.039	42.309	0.000	0.000	0.000	0.000	0.000	0.000
280	A	299	THR	0	0.013	-0.012	42.991	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	300	SER	0	0.007	-0.023	42.366	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	ASP	-1	-1.008	-0.993	41.712	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	302	ALA	0	0.054	0.050	38.918	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	303	GLN	0	-0.070	-0.041	37.319	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	304	ILE	0	-0.010	-0.012	30.551	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	305	PHE	0	-0.021	-0.014	32.092	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	306	ASN	0	-0.034	-0.018	35.507	0.001	0.001	0.000	0.000	0.000	0.000
288	A	307	LYS	1	0.991	1.031	33.691	0.029	0.029	0.000	0.000	0.000	0.000
289	A	308	PRO	0	-0.019	-0.018	32.855	0.001	0.001	0.000	0.000	0.000	0.000
290	A	309	TYR	0	-0.061	-0.042	27.749	0.001	0.001	0.000	0.000	0.000	0.000
291	A	310	TRP	0	0.072	0.030	27.031	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.045	-0.004	21.409	0.004	0.004	0.000	0.000	0.000	0.000
293	A	312	GLN	0	-0.012	-0.021	21.812	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	313	ARG	1	0.944	0.964	18.077	0.180	0.180	0.000	0.000	0.000	0.000
295	A	314	ALA	0	-0.038	0.016	15.756	0.030	0.030	0.000	0.000	0.000	0.000
296	A	315	GLN	0	-0.008	-0.008	14.316	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	316	GLY	0	0.033	0.015	12.610	0.016	0.016	0.000	0.000	0.000	0.000
298	A	317	HIS	0	-0.008	-0.013	7.030	-0.290	-0.290	0.000	0.000	0.000	0.000
299	A	318	ASN	0	-0.031	0.019	10.837	-0.106	-0.106	0.000	0.000	0.000	0.000
300	A	319	ASN	0	0.067	-0.008	13.658	0.108	0.108	0.000	0.000	0.000	0.000
301	A	320	GLY	0	0.021	-0.007	16.381	0.013	0.013	0.000	0.000	0.000	0.000
302	A	321	ILE	0	0.036	0.025	15.821	0.018	0.018	0.000	0.000	0.000	0.000
303	A	322	CYS	0	-0.059	-0.016	18.245	0.026	0.026	0.000	0.000	0.000	0.000
304	A	323	TRP	0	0.090	0.019	13.942	0.014	0.014	0.000	0.000	0.000	0.000
305	A	324	SER	0	0.033	0.012	19.168	0.022	0.022	0.000	0.000	0.000	0.000
306	A	325	ASN	0	-0.037	-0.015	21.804	0.004	0.004	0.000	0.000	0.000	0.000
307	A	326	GLN	0	0.012	0.016	22.937	0.021	0.021	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.027	0.010	22.791	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	328	PHE	0	-0.016	-0.016	23.337	0.013	0.013	0.000	0.000	0.000	0.000
310	A	329	VAL	0	0.012	0.024	25.100	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	330	THR	0	0.011	-0.010	25.762	0.009	0.009	0.000	0.000	0.000	0.000
312	A	331	VAL	0	-0.024	-0.009	28.064	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	332	VAL	0	0.008	0.008	31.088	0.003	0.003	0.000	0.000	0.000	0.000
314	A	333	ASP	-1	-0.797	-0.927	33.437	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	THR	0	0.078	0.069	36.658	0.000	0.000	0.000	0.000	0.000	0.000
316	A	335	THR	0	-0.022	0.000	38.611	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	336	ARG	1	0.904	0.941	39.337	0.004	0.004	0.000	0.000	0.000	0.000
318	A	337	SER	0	-0.018	0.021	42.101	0.000	0.000	0.000	0.000	0.000	0.000
319	A	338	THR	0	-0.017	0.001	43.875	0.001	0.001	0.000	0.000	0.000	0.000
320	A	339	ASN	0	0.062	-0.003	46.941	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	340	MET	0	-0.015	0.013	49.352	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	341	SER	0	0.051	0.008	52.642	0.001	0.001	0.000	0.000	0.000	0.000
323	A	342	VAL	0	-0.094	-0.025	55.461	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	343	CYS	0	0.029	-0.001	57.906	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	SER	0	-0.082	-0.039	61.379	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	345	ALA	0	0.025	0.000	63.387	0.001	0.001	0.000	0.000	0.000	0.000
327	A	346	VAL	0	-0.061	-0.020	67.076	0.000	0.000	0.000	0.000	0.000	0.000
328	A	347	SER	0	0.029	0.010	68.827	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	SER	0	-0.022	-0.005	71.180	0.000	0.000	0.000	0.000	0.000	0.000
330	A	349	SER	0	-0.003	0.001	72.725	0.000	0.000	0.000	0.000	0.000	0.000
331	A	350	ASP	-1	-0.910	-0.945	74.620	0.007	0.007	0.000	0.000	0.000	0.000
332	A	351	SER	0	0.030	0.012	76.008	0.000	0.000	0.000	0.000	0.000	0.000
333	A	352	THR	0	-0.031	-0.029	76.595	0.000	0.000	0.000	0.000	0.000	0.000
334	A	353	TYR	0	-0.021	-0.009	66.556	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	LYS	1	0.950	0.973	72.116	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	355	ASN	0	0.017	-0.013	66.699	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	ASP	-1	-0.887	-0.918	67.486	0.012	0.012	0.000	0.000	0.000	0.000
338	A	357	ASN	0	-0.063	-0.034	68.467	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	PHE	0	-0.004	-0.009	65.185	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	359	LYS	1	0.952	0.981	61.691	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	360	GLU	-1	-0.813	-0.898	58.763	0.010	0.010	0.000	0.000	0.000	0.000
342	A	361	TYR	0	-0.081	-0.039	55.261	0.001	0.001	0.000	0.000	0.000	0.000
343	A	362	LEU	0	0.008	0.003	51.149	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	363	ARG	1	0.878	0.929	50.111	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	364	HIS	0	0.042	0.025	43.828	0.001	0.001	0.000	0.000	0.000	0.000
346	A	365	GLY	0	0.001	-0.010	45.514	0.000	0.000	0.000	0.000	0.000	0.000
347	A	366	GLU	-1	-0.869	-0.934	39.855	0.009	0.009	0.000	0.000	0.000	0.000
348	A	367	GLU	-1	-0.943	-0.988	41.856	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	368	TYR	0	-0.012	-0.013	35.115	0.000	0.000	0.000	0.000	0.000	0.000
350	A	369	ASP	-1	-0.851	-0.946	37.515	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	370	LEU	0	-0.041	0.004	32.258	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	371	GLN	0	0.002	0.016	33.768	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	372	PHE	0	0.021	-0.005	28.504	0.000	0.000	0.000	0.000	0.000	0.000
354	A	373	ILE	0	0.022	0.000	29.023	0.003	0.003	0.000	0.000	0.000	0.000
355	A	374	PHE	0	-0.015	-0.016	25.580	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	375	GLN	0	0.068	0.025	23.955	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	376	LEU	0	0.009	0.015	24.730	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	377	CYS	0	-0.061	-0.006	20.655	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.930	0.952	21.610	0.215	0.215	0.000	0.000	0.000	0.000
360	A	379	ILE	0	0.005	0.001	15.628	-0.028	-0.028	0.000	0.000	0.000	0.000
361	A	380	THR	0	0.040	0.010	17.672	0.044	0.044	0.000	0.000	0.000	0.000
362	A	381	LEU	0	-0.015	-0.008	16.658	-0.050	-0.050	0.000	0.000	0.000	0.000
363	A	382	THR	0	0.050	0.025	14.549	0.028	0.028	0.000	0.000	0.000	0.000
364	A	383	ALA	0	0.017	-0.012	14.730	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	384	ASP	-1	-0.854	-0.916	9.931	-0.640	-0.640	0.000	0.000	0.000	0.000
366	A	385	VAL	0	0.000	0.009	9.971	-0.099	-0.099	0.000	0.000	0.000	0.000
367	A	386	MET	0	-0.037	-0.020	11.349	0.023	0.023	0.000	0.000	0.000	0.000
368	A	387	THR	0	0.018	0.006	8.933	0.106	0.106	0.000	0.000	0.000	0.000
369	A	388	TYR	0	-0.009	-0.003	4.402	0.041	0.153	-0.001	-0.025	-0.086	0.000
370	A	389	ILE	0	0.017	0.000	8.129	0.151	0.151	0.000	0.000	0.000	0.000
371	A	390	HIS	0	-0.034	0.000	11.183	0.127	0.127	0.000	0.000	0.000	0.000
372	A	391	SER	0	-0.016	-0.014	7.588	0.029	0.029	0.000	0.000	0.000	0.000
373	A	392	MET	0	-0.092	-0.039	9.095	0.128	0.128	0.000	0.000	0.000	0.000
374	A	393	ASN	0	-0.018	-0.018	9.915	0.118	0.118	0.000	0.000	0.000	0.000
375	A	394	PRO	0	0.060	0.046	13.688	-0.065	-0.065	0.000	0.000	0.000	0.000
376	A	395	SER	0	0.015	-0.016	15.768	-0.033	-0.033	0.000	0.000	0.000	0.000
377	A	396	ILE	0	-0.063	-0.001	14.372	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	397	LEU	0	-0.022	-0.026	14.431	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	398	GLU	-1	-0.944	-0.972	18.302	0.048	0.048	0.000	0.000	0.000	0.000
380	A	399	ASP	-1	-0.876	-0.915	20.967	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	400	TRP	0	-0.087	-0.027	17.095	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	401	ASN	0	-0.020	-0.030	22.201	0.001	0.001	0.000	0.000	0.000	0.000
383	A	402	GLY	0	0.004	0.006	25.780	0.008	0.008	0.000	0.000	0.000	0.000
384	A	403	GLY	0	-0.012	-0.011	26.931	0.003	0.003	0.000	0.000	0.000	0.000
385	A	404	SER	0	-0.033	-0.017	23.925	0.015	0.015	0.000	0.000	0.000	0.000
386	A	405	GLY	0	0.005	-0.008	25.914	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	406	GLY	0	-0.005	0.002	26.853	0.009	0.009	0.000	0.000	0.000	0.000
388	A	407	ASP	-1	-0.863	-0.942	27.725	0.049	0.049	0.000	0.000	0.000	0.000
389	A	440	PRO	0	-0.053	-0.008	24.144	0.006	0.006	0.000	0.000	0.000	0.000
390	A	441	LEU	0	0.003	-0.024	23.445	0.012	0.012	0.000	0.000	0.000	0.000
391	A	442	LYS	1	0.890	0.969	27.112	-0.071	-0.071	0.000	0.000	0.000	0.000
392	A	443	ASN	0	-0.048	-0.038	28.419	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	444	TYR	0	-0.034	-0.011	24.632	0.006	0.006	0.000	0.000	0.000	0.000
394	A	445	THR	0	0.034	0.024	30.186	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	446	PHE	0	-0.007	-0.025	26.271	0.002	0.002	0.000	0.000	0.000	0.000
396	A	447	TRP	0	-0.032	0.012	31.903	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	448	GLU	-1	-0.846	-0.948	32.375	0.011	0.011	0.000	0.000	0.000	0.000
398	A	449	VAL	0	0.004	-0.003	32.493	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	450	ASP	-1	-0.877	-0.934	32.399	-0.029	-0.029	0.000	0.000	0.000	0.000
400	A	451	LEU	0	-0.023	-0.014	31.788	0.000	0.000	0.000	0.000	0.000	0.000
401	A	452	LYS	1	0.908	0.947	31.368	0.021	0.021	0.000	0.000	0.000	0.000
402	A	453	GLU	-1	-0.904	-0.962	34.129	-0.041	-0.041	0.000	0.000	0.000	0.000
403	A	454	LYS	1	0.839	0.947	35.947	0.027	0.027	0.000	0.000	0.000	0.000
404	A	455	PHE	0	-0.007	-0.010	29.550	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	456	SER	0	-0.008	-0.011	35.483	0.001	0.001	0.000	0.000	0.000	0.000
406	A	457	ALA	0	0.098	0.043	35.737	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	458	ASP	-1	-0.930	-0.932	36.803	-0.060	-0.060	0.000	0.000	0.000	0.000
408	A	459	LEU	0	0.005	-0.034	33.437	0.005	0.005	0.000	0.000	0.000	0.000
409	A	460	ASP	-1	-0.927	-0.960	37.573	-0.048	-0.048	0.000	0.000	0.000	0.000
410	A	461	GLN	0	0.009	0.004	40.744	0.005	0.005	0.000	0.000	0.000	0.000
411	A	462	PHE	0	-0.011	0.006	38.379	0.004	0.004	0.000	0.000	0.000	0.000
412	A	463	PRO	0	0.007	-0.025	39.411	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	464	LEU	0	-0.022	0.001	32.470	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	465	GLY	0	0.028	0.001	35.244	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	466	ARG	1	0.979	1.015	36.190	0.039	0.039	0.000	0.000	0.000	0.000
416	A	467	LYS	1	0.910	0.947	35.766	0.042	0.042	0.000	0.000	0.000	0.000
417	A	468	PHE	0	0.015	0.012	28.847	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	469	LEU	0	-0.013	-0.006	33.090	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	470	LEU	0	0.018	0.022	35.259	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	471	GLN	0	-0.083	-0.040	29.544	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	472	ALA	0	-0.020	-0.010	30.535	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	473	GLY	0	-0.010	0.005	31.450	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	474	LEU	0	-0.080	-0.042	32.003	0.005	0.005	0.000	0.000	0.000	0.000

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