FMO DATABASE

FMODB ID: K9483

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	OptAll
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	-6910954.151597
FMO2-HF: Nuclear repulsion	6744210.537287
FMO2-HF: Total energy	-166743.61431
FMO2-MP2: Total energy	-167222.74839

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.
-1.017	0.882	-0.006	-0.963	-0.931	0.004

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 : 0.021 / q_NPA : 0.008

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	-0.029	-0.016	3.843	-0.405	1.494	-0.006	-0.963	-0.931	0.004
4	A	22	ALA	0	0.067	0.024	6.083	0.235	0.235	0.000	0.000	0.000	0.000
5	A	23	THR	0	0.037	0.015	9.680	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	24	ASP	-1	-0.816	-0.907	12.712	-0.500	-0.500	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.008	0.014	10.285	0.081	0.081	0.000	0.000	0.000	0.000
8	A	26	TYR	0	-0.004	-0.015	10.062	0.141	0.141	0.000	0.000	0.000	0.000
9	A	27	VAL	0	-0.016	0.001	13.482	0.063	0.063	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.871	0.936	14.933	0.569	0.569	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.847	0.915	17.588	0.432	0.432	0.000	0.000	0.000	0.000
12	A	30	THR	0	-0.006	-0.011	21.809	0.022	0.022	0.000	0.000	0.000	0.000
13	A	31	ASN	0	0.007	-0.008	25.587	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	32	ILE	0	0.001	0.021	28.537	0.014	0.014	0.000	0.000	0.000	0.000
15	A	33	PHE	0	0.017	-0.001	26.685	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	34	TYR	0	0.023	0.008	30.521	0.009	0.009	0.000	0.000	0.000	0.000
17	A	35	HIS	0	-0.004	-0.007	31.555	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	36	ALA	0	0.032	0.023	32.890	0.002	0.002	0.000	0.000	0.000	0.000
19	A	37	SER	0	0.016	0.001	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	38	SER	0	0.028	0.006	36.017	0.001	0.001	0.000	0.000	0.000	0.000
21	A	39	SER	0	-0.038	-0.007	37.553	0.006	0.006	0.000	0.000	0.000	0.000
22	A	40	ARG	1	0.868	0.906	40.290	0.066	0.066	0.000	0.000	0.000	0.000
23	A	41	LEU	0	-0.012	0.024	36.637	0.001	0.001	0.000	0.000	0.000	0.000
24	A	42	LEU	0	-0.011	-0.028	41.134	0.002	0.002	0.000	0.000	0.000	0.000
25	A	43	ALA	0	0.000	0.010	41.859	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	44	VAL	0	0.010	-0.001	43.887	0.002	0.002	0.000	0.000	0.000	0.000
27	A	45	GLY	0	-0.003	-0.009	46.523	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	46	HIS	0	-0.010	0.004	47.345	0.001	0.001	0.000	0.000	0.000	0.000
29	A	47	PRO	0	0.078	0.045	45.676	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	48	TYR	0	-0.057	-0.058	45.105	0.000	0.000	0.000	0.000	0.000	0.000
31	A	49	TYR	0	0.037	0.002	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	SER	0	-0.014	-0.003	45.532	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	51	ILE	0	0.012	0.020	47.443	0.002	0.002	0.000	0.000	0.000	0.000
34	A	52	LYS	1	1.014	0.999	46.010	0.040	0.040	0.000	0.000	0.000	0.000
35	A	53	LYS	1	0.931	0.980	51.572	0.036	0.036	0.000	0.000	0.000	0.000
36	A	54	VAL	0	0.021	-0.004	54.167	0.001	0.001	0.000	0.000	0.000	0.000
37	A	55	ASN	0	-0.036	-0.012	53.149	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.990	0.989	48.667	0.042	0.042	0.000	0.000	0.000	0.000
39	A	57	THR	0	-0.006	-0.020	45.810	0.003	0.003	0.000	0.000	0.000	0.000
40	A	58	VAL	0	-0.019	0.001	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.002	0.017	49.075	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	60	PRO	0	0.026	0.013	43.801	0.002	0.002	0.000	0.000	0.000	0.000
43	A	61	LYS	1	0.824	0.900	41.704	0.048	0.048	0.000	0.000	0.000	0.000
44	A	62	VAL	0	-0.008	-0.002	41.988	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	63	SER	0	0.021	0.002	41.555	0.003	0.003	0.000	0.000	0.000	0.000
46	A	64	GLY	0	0.060	0.029	40.509	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	65	TYR	0	-0.010	-0.008	38.906	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	66	GLN	0	-0.024	-0.015	37.105	0.002	0.002	0.000	0.000	0.000	0.000
49	A	67	TYR	0	-0.054	-0.051	30.137	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	68	ARG	1	0.800	0.909	33.459	0.085	0.085	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.011	-0.014	28.253	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	70	PHE	0	0.023	0.005	30.673	0.003	0.003	0.000	0.000	0.000	0.000
53	A	71	LYS	1	0.843	0.916	27.602	0.149	0.149	0.000	0.000	0.000	0.000
54	A	72	VAL	0	-0.013	-0.005	28.538	0.010	0.010	0.000	0.000	0.000	0.000
55	A	73	VAL	0	-0.015	0.000	27.915	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	74	LEU	0	0.008	0.003	25.811	0.014	0.014	0.000	0.000	0.000	0.000
57	A	75	PRO	0	-0.008	0.008	29.463	0.001	0.001	0.000	0.000	0.000	0.000
58	A	76	ASP	-1	-0.791	-0.875	26.067	-0.265	-0.265	0.000	0.000	0.000	0.000
59	A	77	PRO	0	0.019	0.014	25.635	0.016	0.016	0.000	0.000	0.000	0.000
60	A	78	ASN	0	-0.063	-0.044	24.134	0.001	0.001	0.000	0.000	0.000	0.000
61	A	79	LYS	1	0.821	0.902	28.012	0.192	0.192	0.000	0.000	0.000	0.000
62	A	80	PHE	0	-0.028	0.003	31.243	0.012	0.012	0.000	0.000	0.000	0.000
63	A	81	ALA	0	0.005	0.003	33.119	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.009	0.008	30.642	0.003	0.003	0.000	0.000	0.000	0.000
65	A	83	PRO	0	-0.023	-0.009	35.336	0.005	0.005	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.782	-0.883	33.757	-0.139	-0.139	0.000	0.000	0.000	0.000
67	A	85	SER	0	-0.091	-0.059	33.593	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	86	SER	0	-0.034	-0.031	33.362	0.000	0.000	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.086	-0.030	27.269	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	88	PHE	0	-0.019	-0.015	25.760	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	89	ASP	-1	-0.697	-0.802	26.185	-0.192	-0.192	0.000	0.000	0.000	0.000
72	A	90	PRO	0	-0.008	-0.008	25.696	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	91	THR	0	-0.084	-0.053	26.393	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	92	THR	0	-0.073	-0.058	22.098	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	93	GLN	0	-0.006	0.002	21.062	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	94	ARG	1	0.795	0.904	20.578	0.300	0.300	0.000	0.000	0.000	0.000
77	A	95	LEU	0	-0.005	-0.003	21.907	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.002	-0.013	19.260	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	97	TRP	0	0.005	0.001	22.600	0.007	0.007	0.000	0.000	0.000	0.000
80	A	98	ALA	0	0.033	0.013	21.114	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	99	CYS	0	-0.032	-0.017	22.530	0.037	0.037	0.000	0.000	0.000	0.000
82	A	100	THR	0	-0.016	-0.002	23.198	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	101	GLY	0	0.001	-0.019	25.412	0.007	0.007	0.000	0.000	0.000	0.000
84	A	102	LEU	0	-0.032	-0.002	27.088	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	103	GLU	-1	-0.765	-0.869	30.390	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	104	VAL	0	0.011	0.013	31.850	0.001	0.001	0.000	0.000	0.000	0.000
87	A	105	GLY	0	0.042	0.026	34.546	0.007	0.007	0.000	0.000	0.000	0.000
88	A	106	ARG	1	0.689	0.809	37.106	0.077	0.077	0.000	0.000	0.000	0.000
89	A	107	GLY	0	0.028	0.025	40.386	0.002	0.002	0.000	0.000	0.000	0.000
90	A	108	GLN	0	-0.036	-0.049	43.891	0.003	0.003	0.000	0.000	0.000	0.000
91	A	109	PRO	0	-0.012	0.007	45.969	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	110	LEU	0	-0.005	-0.007	43.965	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	111	GLY	0	-0.041	-0.026	45.845	0.003	0.003	0.000	0.000	0.000	0.000
94	A	112	VAL	0	-0.012	-0.007	45.094	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	113	GLY	0	0.030	0.027	45.884	0.001	0.001	0.000	0.000	0.000	0.000
96	A	114	VAL	0	-0.030	-0.005	47.127	0.001	0.001	0.000	0.000	0.000	0.000
97	A	115	SER	0	0.007	-0.020	45.539	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.067	0.018	48.471	0.002	0.002	0.000	0.000	0.000	0.000
99	A	117	HIS	0	-0.033	-0.027	49.658	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	118	PRO	0	-0.003	0.000	52.189	0.001	0.001	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.020	-0.014	54.476	0.001	0.001	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.042	0.031	49.057	0.000	0.000	0.000	0.000	0.000	0.000
103	A	121	ASN	0	-0.035	-0.036	50.434	0.002	0.002	0.000	0.000	0.000	0.000
104	A	122	LYS	1	0.805	0.904	51.754	0.011	0.011	0.000	0.000	0.000	0.000
105	A	123	TYR	0	-0.033	-0.021	54.152	0.000	0.000	0.000	0.000	0.000	0.000
106	A	124	ASP	-1	-0.879	-0.947	56.137	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.828	-0.914	55.523	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	126	VAL	0	-0.029	-0.013	52.630	0.001	0.001	0.000	0.000	0.000	0.000
109	A	127	GLU	-1	-0.876	-0.933	53.620	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	128	ASN	0	-0.050	-0.032	55.412	0.001	0.001	0.000	0.000	0.000	0.000
111	A	129	SER	0	0.025	0.006	58.736	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	GLY	0	-0.021	0.001	61.108	0.001	0.001	0.000	0.000	0.000	0.000
113	A	131	GLY	0	-0.017	-0.017	64.405	0.001	0.001	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.063	-0.055	60.984	0.000	0.000	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.033	0.012	64.274	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	GLY	0	-0.016	-0.002	65.195	0.001	0.001	0.000	0.000	0.000	0.000
117	A	135	ASN	0	0.010	0.006	62.286	0.000	0.000	0.000	0.000	0.000	0.000
118	A	136	PRO	0	0.010	0.015	58.514	0.000	0.000	0.000	0.000	0.000	0.000
119	A	137	GLY	0	-0.010	-0.003	61.620	0.001	0.001	0.000	0.000	0.000	0.000
120	A	138	GLN	0	-0.061	-0.047	60.991	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	ASP	-1	-0.817	-0.876	58.374	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	140	ASN	0	0.033	0.017	59.074	0.000	0.000	0.000	0.000	0.000	0.000
123	A	141	ARG	1	0.782	0.869	53.932	0.013	0.013	0.000	0.000	0.000	0.000
124	A	142	VAL	0	0.005	0.002	56.304	0.000	0.000	0.000	0.000	0.000	0.000
125	A	143	ASN	0	-0.028	-0.012	55.856	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	144	VAL	0	-0.012	0.004	52.167	0.001	0.001	0.000	0.000	0.000	0.000
127	A	145	GLY	0	0.003	-0.013	51.248	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.022	0.006	47.322	0.001	0.001	0.000	0.000	0.000	0.000
129	A	147	ASP	-1	-0.754	-0.821	46.503	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	148	TYR	0	-0.038	-0.065	41.758	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	LYS	1	0.833	0.907	33.731	0.042	0.042	0.000	0.000	0.000	0.000
132	A	150	GLN	0	-0.042	-0.005	39.518	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	151	THR	0	0.036	-0.006	33.876	0.001	0.001	0.000	0.000	0.000	0.000
134	A	152	GLN	0	-0.022	0.000	34.898	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.011	-0.012	28.304	0.001	0.001	0.000	0.000	0.000	0.000
136	A	154	CYS	0	-0.037	-0.024	29.050	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	155	MET	0	0.010	0.007	23.607	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	156	VAL	0	0.011	0.002	23.518	0.009	0.009	0.000	0.000	0.000	0.000
139	A	157	GLY	0	0.083	0.053	20.278	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	158	CYS	0	-0.046	0.005	17.968	0.006	0.006	0.000	0.000	0.000	0.000
141	A	159	ALA	0	-0.033	0.002	18.726	0.008	0.008	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.012	0.017	20.703	0.010	0.010	0.000	0.000	0.000	0.000
143	A	161	PRO	0	0.025	0.019	21.920	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	162	LEU	0	0.018	-0.028	18.916	0.009	0.009	0.000	0.000	0.000	0.000
145	A	163	GLY	0	0.003	-0.018	23.110	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.934	-0.948	25.818	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	165	HIS	0	0.026	-0.014	27.266	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	166	TRP	0	0.026	0.021	30.029	0.004	0.004	0.000	0.000	0.000	0.000
149	A	167	GLY	0	-0.010	-0.028	32.662	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	168	LYS	1	0.794	0.884	34.329	0.014	0.014	0.000	0.000	0.000	0.000
151	A	169	GLY	0	0.046	0.020	33.764	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.060	-0.027	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	171	GLN	0	-0.014	-0.001	35.045	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	SER	0	0.027	0.009	35.821	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	173	SER	0	-0.014	-0.016	37.450	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	174	ASN	0	-0.018	0.002	40.308	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	THR	0	0.008	-0.015	42.181	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	176	SER	0	-0.034	-0.011	44.894	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	177	VAL	0	0.011	0.020	42.859	0.000	0.000	0.000	0.000	0.000	0.000
160	A	178	GLN	0	-0.050	-0.031	46.139	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	179	ASN	0	-0.047	-0.038	48.307	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	GLY	0	-0.020	-0.022	48.585	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.832	-0.890	45.286	0.014	0.014	0.000	0.000	0.000	0.000
164	A	182	CYS	0	-0.020	-0.010	41.063	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	183	PRO	0	-0.032	-0.008	39.845	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.021	0.013	35.874	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	LEU	0	0.010	0.003	34.485	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	186	GLU	-1	-0.891	-0.940	29.740	0.013	0.013	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.002	-0.004	25.811	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	188	ILE	0	-0.006	0.001	26.904	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	THR	0	0.043	0.025	21.657	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	190	SER	0	-0.059	-0.037	25.038	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	191	VAL	0	0.022	0.007	23.648	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	192	ILE	0	-0.053	-0.011	25.855	0.012	0.012	0.000	0.000	0.000	0.000
175	A	193	GLN	0	0.026	-0.006	28.024	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	194	ASP	-1	-0.840	-0.918	30.771	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	195	GLY	0	0.003	0.002	33.715	0.004	0.004	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.761	-0.854	31.501	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	197	MET	0	-0.019	0.000	34.835	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.021	0.005	33.609	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	199	ASP	-1	-0.786	-0.883	34.147	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	200	THR	0	0.009	0.005	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	201	GLY	0	0.041	-0.015	38.427	0.001	0.001	0.000	0.000	0.000	0.000
184	A	202	PHE	0	-0.052	-0.021	39.882	0.003	0.003	0.000	0.000	0.000	0.000
185	A	203	GLY	0	0.040	0.029	36.199	0.003	0.003	0.000	0.000	0.000	0.000
186	A	204	ALA	0	-0.029	-0.009	31.818	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	205	MET	0	0.042	0.024	33.242	0.004	0.004	0.000	0.000	0.000	0.000
188	A	206	ASN	0	-0.004	-0.014	35.351	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	207	PHE	0	0.045	-0.001	36.950	0.004	0.004	0.000	0.000	0.000	0.000
190	A	208	ALA	0	-0.017	0.003	40.456	0.003	0.003	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.838	-0.895	38.580	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	210	LEU	0	0.003	-0.002	37.046	0.003	0.003	0.000	0.000	0.000	0.000
193	A	211	GLN	0	0.014	0.013	41.400	0.001	0.001	0.000	0.000	0.000	0.000
194	A	212	THR	0	0.042	0.018	44.698	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	213	ASN	0	-0.006	-0.018	46.984	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.917	0.975	46.750	0.020	0.020	0.000	0.000	0.000	0.000
197	A	215	SER	0	0.016	-0.007	48.491	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	216	ASP	-1	-0.764	-0.847	46.112	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	217	VAL	0	-0.012	0.019	43.148	0.000	0.000	0.000	0.000	0.000	0.000
200	A	218	PRO	0	0.042	0.019	45.424	0.000	0.000	0.000	0.000	0.000	0.000
201	A	219	LEU	0	0.004	-0.012	45.929	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	220	ASP	-1	-0.837	-0.869	43.987	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	221	ILE	0	0.029	0.032	40.454	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	222	CYS	0	-0.028	0.002	41.655	0.000	0.000	0.000	0.000	0.000	0.000
205	A	223	GLY	0	-0.008	0.001	43.787	0.002	0.002	0.000	0.000	0.000	0.000
206	A	224	THR	0	-0.126	-0.069	38.918	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	225	VAL	0	0.022	0.006	33.572	0.004	0.004	0.000	0.000	0.000	0.000
208	A	226	CYS	0	-0.083	-0.014	35.400	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	227	LYS	1	0.856	0.917	29.400	0.082	0.082	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.039	-0.036	27.553	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	229	PRO	0	-0.001	-0.002	25.414	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	230	ASP	-1	-0.785	-0.871	21.643	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	231	TYR	0	0.014	-0.026	20.928	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.004	0.009	19.481	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	233	GLN	0	-0.024	-0.025	17.376	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	234	MET	0	-0.025	0.015	16.076	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.055	-0.024	15.749	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	236	ALA	0	-0.021	0.000	12.922	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	237	ASP	-1	-0.835	-0.909	11.958	-0.530	-0.530	0.000	0.000	0.000	0.000
220	A	238	PRO	0	-0.023	-0.010	7.592	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	239	TYR	0	0.039	0.004	6.204	-0.211	-0.211	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.002	-0.015	10.171	0.021	0.021	0.000	0.000	0.000	0.000
223	A	241	ASP	-1	-0.819	-0.925	13.626	-0.615	-0.615	0.000	0.000	0.000	0.000
224	A	242	ARG	1	0.844	0.915	15.867	0.312	0.312	0.000	0.000	0.000	0.000
225	A	243	LEU	0	-0.043	-0.030	17.579	0.042	0.042	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.061	0.041	17.152	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	245	PHE	0	-0.015	-0.017	18.663	0.015	0.015	0.000	0.000	0.000	0.000
228	A	246	TYR	0	-0.003	-0.007	21.139	0.013	0.013	0.000	0.000	0.000	0.000
229	A	247	LEU	0	-0.013	0.009	24.552	0.007	0.007	0.000	0.000	0.000	0.000
230	A	248	ARG	1	0.885	0.948	24.209	0.084	0.084	0.000	0.000	0.000	0.000
231	A	249	LYS	1	0.866	0.924	29.881	0.066	0.066	0.000	0.000	0.000	0.000
232	A	250	GLU	-1	-0.792	-0.872	31.314	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	251	GLN	0	-0.053	-0.031	35.411	0.005	0.005	0.000	0.000	0.000	0.000
234	A	252	MET	0	-0.036	-0.009	38.645	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	253	PHE	0	-0.039	-0.008	41.130	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.051	0.028	44.066	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	ARG	1	0.775	0.869	46.276	0.024	0.024	0.000	0.000	0.000	0.000
238	A	256	HIS	0	0.030	0.011	49.432	0.000	0.000	0.000	0.000	0.000	0.000
239	A	257	PHE	0	-0.031	-0.012	47.169	0.000	0.000	0.000	0.000	0.000	0.000
240	A	258	PHE	0	0.005	-0.006	50.596	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	ASN	0	0.000	-0.018	51.225	0.001	0.001	0.000	0.000	0.000	0.000
242	A	260	ARG	1	0.813	0.916	46.384	0.010	0.010	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.030	0.016	52.431	0.001	0.001	0.000	0.000	0.000	0.000
244	A	262	GLY	0	-0.005	-0.015	53.299	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	263	THR	0	-0.029	-0.014	52.855	0.000	0.000	0.000	0.000	0.000	0.000
246	A	264	VAL	0	0.020	0.000	50.711	0.000	0.000	0.000	0.000	0.000	0.000
247	A	265	GLY	0	-0.005	0.003	49.487	0.001	0.001	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.941	-0.964	44.997	0.017	0.017	0.000	0.000	0.000	0.000
249	A	267	PRO	0	-0.054	-0.028	49.402	0.000	0.000	0.000	0.000	0.000	0.000
250	A	268	VAL	0	0.007	0.003	51.550	0.001	0.001	0.000	0.000	0.000	0.000
251	A	269	PRO	0	0.031	0.024	49.768	0.000	0.000	0.000	0.000	0.000	0.000
252	A	270	ASP	-1	-0.798	-0.896	52.996	0.014	0.014	0.000	0.000	0.000	0.000
253	A	271	ASP	-1	-0.943	-0.970	51.655	0.022	0.022	0.000	0.000	0.000	0.000
254	A	272	LEU	0	-0.036	-0.015	49.304	0.000	0.000	0.000	0.000	0.000	0.000
255	A	273	LEU	0	-0.059	-0.028	53.945	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.013	0.001	57.315	0.000	0.000	0.000	0.000	0.000	0.000
257	A	275	LYS	1	0.828	0.898	59.169	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	276	GLY	0	0.040	0.027	62.350	0.000	0.000	0.000	0.000	0.000	0.000
259	A	277	GLY	0	0.040	0.008	64.858	0.000	0.000	0.000	0.000	0.000	0.000
260	A	278	ASN	0	-0.009	-0.022	68.278	0.000	0.000	0.000	0.000	0.000	0.000
261	A	279	ASN	0	0.047	0.040	67.409	0.001	0.001	0.000	0.000	0.000	0.000
262	A	280	ARG	1	0.902	0.950	64.222	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	281	SER	0	-0.041	-0.009	63.489	0.000	0.000	0.000	0.000	0.000	0.000
264	A	282	SER	0	-0.029	-0.005	62.572	0.000	0.000	0.000	0.000	0.000	0.000
265	A	283	VAL	0	0.030	0.028	56.835	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	284	ALA	0	0.013	0.015	58.231	0.000	0.000	0.000	0.000	0.000	0.000
267	A	285	SER	0	-0.018	-0.015	53.652	0.001	0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	0.088	0.027	51.204	0.000	0.000	0.000	0.000	0.000	0.000
269	A	287	ILE	0	-0.020	0.014	47.183	0.001	0.001	0.000	0.000	0.000	0.000
270	A	288	TYR	0	0.004	-0.003	48.552	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	289	VAL	0	-0.031	-0.013	45.484	0.000	0.000	0.000	0.000	0.000	0.000
272	A	290	HIS	0	-0.007	-0.004	42.109	0.001	0.001	0.000	0.000	0.000	0.000
273	A	291	THR	0	-0.006	0.003	46.280	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	292	PRO	0	0.003	0.004	42.802	0.000	0.000	0.000	0.000	0.000	0.000
275	A	293	SER	0	-0.028	-0.034	44.440	0.000	0.000	0.000	0.000	0.000	0.000
276	A	294	GLY	0	0.027	0.011	43.224	0.000	0.000	0.000	0.000	0.000	0.000
277	A	295	SER	0	0.004	-0.001	43.818	0.001	0.001	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.004	-0.002	45.175	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.018	0.023	42.996	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	298	SER	0	-0.028	-0.043	43.581	0.002	0.002	0.000	0.000	0.000	0.000
281	A	299	SER	0	0.050	0.005	43.043	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.843	-0.905	41.963	-0.051	-0.051	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.047	-0.016	39.683	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	302	GLN	0	0.039	0.042	38.265	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	303	LEU	0	0.002	0.004	31.356	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	304	PHE	0	-0.006	0.016	32.791	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	305	ASN	0	-0.046	-0.027	36.349	0.001	0.001	0.000	0.000	0.000	0.000
288	A	306	LYS	1	0.894	0.950	35.273	0.085	0.085	0.000	0.000	0.000	0.000
289	A	307	PRO	0	-0.002	0.015	32.674	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	308	TYR	0	-0.055	-0.058	28.033	0.002	0.002	0.000	0.000	0.000	0.000
291	A	309	TRP	0	0.054	0.014	27.293	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	310	LEU	0	-0.024	0.009	21.502	0.006	0.006	0.000	0.000	0.000	0.000
293	A	311	GLN	0	0.005	-0.007	21.814	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	312	LYS	1	0.833	0.909	13.329	0.490	0.490	0.000	0.000	0.000	0.000
295	A	313	ALA	0	0.014	0.027	16.200	0.033	0.033	0.000	0.000	0.000	0.000
296	A	314	GLN	0	0.007	-0.005	15.773	-0.030	-0.030	0.000	0.000	0.000	0.000
297	A	315	GLY	0	0.012	0.015	12.730	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	316	HIS	0	-0.003	-0.005	6.304	-0.107	-0.107	0.000	0.000	0.000	0.000
299	A	317	ASN	0	-0.029	-0.020	10.933	0.006	0.006	0.000	0.000	0.000	0.000
300	A	318	ASN	0	-0.002	-0.010	14.004	0.105	0.105	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.064	0.024	16.487	0.031	0.031	0.000	0.000	0.000	0.000
302	A	320	ILE	0	-0.036	-0.013	16.409	0.048	0.048	0.000	0.000	0.000	0.000
303	A	321	CYS	0	-0.034	-0.005	18.825	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	322	TRP	0	0.057	0.004	13.940	0.043	0.043	0.000	0.000	0.000	0.000
305	A	323	GLY	0	0.046	0.016	19.428	0.031	0.031	0.000	0.000	0.000	0.000
306	A	324	ASN	0	-0.085	-0.053	21.958	0.024	0.024	0.000	0.000	0.000	0.000
307	A	325	HIS	0	0.014	0.015	22.979	0.037	0.037	0.000	0.000	0.000	0.000
308	A	326	LEU	0	-0.029	-0.022	23.258	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	327	SER	0	-0.001	0.008	23.628	0.029	0.029	0.000	0.000	0.000	0.000
310	A	328	VAL	0	-0.006	-0.014	25.019	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	329	THR	0	0.004	0.005	26.500	0.013	0.013	0.000	0.000	0.000	0.000
312	A	330	VAL	0	-0.027	-0.025	28.739	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	331	VAL	0	0.032	0.027	31.819	0.004	0.004	0.000	0.000	0.000	0.000
314	A	332	ASP	-1	-0.700	-0.824	34.227	-0.073	-0.073	0.000	0.000	0.000	0.000
315	A	333	THR	0	0.056	0.045	37.363	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	THR	0	-0.120	-0.060	39.656	0.004	0.004	0.000	0.000	0.000	0.000
317	A	335	ARG	1	0.892	0.929	40.520	0.070	0.070	0.000	0.000	0.000	0.000
318	A	336	SER	0	-0.049	-0.023	42.692	0.001	0.001	0.000	0.000	0.000	0.000
319	A	337	THR	0	0.006	0.001	44.475	0.003	0.003	0.000	0.000	0.000	0.000
320	A	338	ASN	0	-0.013	-0.023	46.888	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	339	MET	0	0.002	0.025	49.616	0.003	0.003	0.000	0.000	0.000	0.000
322	A	340	THR	0	0.023	-0.002	52.868	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	341	LEU	0	-0.038	-0.010	55.503	0.000	0.000	0.000	0.000	0.000	0.000
324	A	342	CYS	0	-0.015	-0.010	58.619	0.000	0.000	0.000	0.000	0.000	0.000
325	A	343	ALA	0	-0.020	-0.006	61.715	0.000	0.000	0.000	0.000	0.000	0.000
326	A	344	SER	0	-0.012	-0.005	64.342	0.001	0.001	0.000	0.000	0.000	0.000
327	A	345	VAL	0	-0.051	-0.039	67.043	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	346	SER	0	-0.009	-0.012	69.765	0.001	0.001	0.000	0.000	0.000	0.000
329	A	347	LYS	1	0.941	0.973	68.941	0.026	0.026	0.000	0.000	0.000	0.000
330	A	348	SER	0	-0.046	-0.033	73.812	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.015	0.037	76.108	0.001	0.001	0.000	0.000	0.000	0.000
332	A	350	THR	0	-0.003	-0.004	77.156	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	TYR	0	-0.050	-0.029	68.748	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	THR	0	0.034	0.023	73.272	0.001	0.001	0.000	0.000	0.000	0.000
335	A	353	ASN	0	0.015	0.000	68.222	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	354	SER	0	0.022	0.015	68.393	0.000	0.000	0.000	0.000	0.000	0.000
337	A	355	ASP	-1	-0.866	-0.931	70.022	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	356	TYR	0	0.003	-0.013	65.937	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	357	LYS	1	0.929	0.974	62.407	0.026	0.026	0.000	0.000	0.000	0.000
340	A	358	GLU	-1	-0.799	-0.906	59.701	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	359	TYR	0	-0.075	-0.038	56.192	0.000	0.000	0.000	0.000	0.000	0.000
342	A	360	MET	0	0.024	0.030	51.827	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	ARG	1	0.835	0.900	50.786	0.040	0.040	0.000	0.000	0.000	0.000
344	A	362	HIS	0	0.027	0.016	42.999	0.004	0.004	0.000	0.000	0.000	0.000
345	A	363	VAL	0	-0.031	-0.024	46.669	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	364	GLU	-1	-0.776	-0.857	40.376	-0.070	-0.070	0.000	0.000	0.000	0.000
347	A	365	GLU	-1	-0.759	-0.866	42.371	-0.067	-0.067	0.000	0.000	0.000	0.000
348	A	366	PHE	0	0.010	-0.011	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	ASP	-1	-0.880	-0.936	38.588	-0.098	-0.098	0.000	0.000	0.000	0.000
350	A	368	LEU	0	-0.008	0.020	32.718	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	369	GLN	0	-0.025	-0.022	34.611	0.000	0.000	0.000	0.000	0.000	0.000
352	A	370	PHE	0	0.003	-0.009	28.961	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	371	ILE	0	0.013	0.007	29.329	0.008	0.008	0.000	0.000	0.000	0.000
354	A	372	PHE	0	0.005	-0.005	25.815	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	373	GLN	0	0.053	0.030	23.069	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	374	LEU	0	0.024	0.013	24.902	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	375	CYS	0	-0.069	-0.011	20.667	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	376	SER	0	0.009	0.005	21.199	0.013	0.013	0.000	0.000	0.000	0.000
359	A	377	ILE	0	0.006	-0.005	15.834	-0.045	-0.045	0.000	0.000	0.000	0.000
360	A	378	THR	0	0.006	0.008	16.762	0.044	0.044	0.000	0.000	0.000	0.000
361	A	379	LEU	0	-0.002	-0.003	16.511	-0.071	-0.071	0.000	0.000	0.000	0.000
362	A	380	SER	0	-0.030	-0.037	14.080	0.045	0.045	0.000	0.000	0.000	0.000
363	A	381	ALA	0	0.021	0.000	14.464	-0.061	-0.061	0.000	0.000	0.000	0.000
364	A	382	GLU	-1	-0.820	-0.887	9.187	-0.626	-0.626	0.000	0.000	0.000	0.000
365	A	383	VAL	0	-0.001	-0.006	9.690	-0.262	-0.262	0.000	0.000	0.000	0.000
366	A	384	MET	0	-0.014	0.003	11.640	-0.086	-0.086	0.000	0.000	0.000	0.000
367	A	385	ALA	0	0.028	0.009	9.927	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	386	TYR	0	-0.018	0.005	4.952	-0.218	-0.218	0.000	0.000	0.000	0.000
369	A	387	ILE	0	0.025	-0.003	8.414	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	388	HIS	0	-0.015	-0.008	11.529	0.060	0.060	0.000	0.000	0.000	0.000
371	A	389	THR	0	-0.072	-0.047	6.235	0.156	0.156	0.000	0.000	0.000	0.000
372	A	390	MET	0	-0.065	-0.012	8.778	0.003	0.003	0.000	0.000	0.000	0.000
373	A	391	ASN	0	-0.035	-0.031	9.780	0.208	0.208	0.000	0.000	0.000	0.000
374	A	392	PRO	0	0.067	0.043	13.171	0.024	0.024	0.000	0.000	0.000	0.000
375	A	393	SER	0	0.000	-0.019	15.315	0.027	0.027	0.000	0.000	0.000	0.000
376	A	394	VAL	0	-0.081	-0.032	16.306	0.038	0.038	0.000	0.000	0.000	0.000
377	A	395	LEU	0	-0.039	-0.023	14.665	0.026	0.026	0.000	0.000	0.000	0.000
378	A	396	GLU	-1	-0.917	-0.941	18.723	-0.239	-0.239	0.000	0.000	0.000	0.000
379	A	397	ASP	-1	-0.819	-0.898	21.440	-0.198	-0.198	0.000	0.000	0.000	0.000
380	A	398	TRP	0	-0.019	-0.006	16.949	0.005	0.005	0.000	0.000	0.000	0.000
381	A	399	ASN	0	0.020	0.009	23.216	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	400	GLY	0	0.034	0.024	25.797	0.016	0.016	0.000	0.000	0.000	0.000
383	A	401	GLY	0	-0.006	-0.009	28.308	0.005	0.005	0.000	0.000	0.000	0.000
384	A	402	SER	0	-0.029	-0.021	31.938	0.000	0.000	0.000	0.000	0.000	0.000
385	A	403	GLY	0	0.083	0.037	29.562	0.000	0.000	0.000	0.000	0.000	0.000
386	A	404	GLY	0	-0.050	-0.005	29.819	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	433	LYS	1	0.852	0.903	25.961	0.196	0.196	0.000	0.000	0.000	0.000
388	A	434	GLN	0	0.001	0.008	27.394	0.006	0.006	0.000	0.000	0.000	0.000
389	A	435	ASP	-1	-0.812	-0.901	26.517	-0.185	-0.185	0.000	0.000	0.000	0.000
390	A	436	PRO	0	0.010	-0.004	22.503	0.013	0.013	0.000	0.000	0.000	0.000
391	A	437	TYR	0	0.033	-0.004	20.338	0.006	0.006	0.000	0.000	0.000	0.000
392	A	438	LYS	1	0.789	0.885	26.714	0.106	0.106	0.000	0.000	0.000	0.000
393	A	439	ASP	-1	-0.883	-0.924	29.700	-0.084	-0.084	0.000	0.000	0.000	0.000
394	A	440	MET	0	-0.029	0.009	25.842	0.002	0.002	0.000	0.000	0.000	0.000
395	A	441	SER	0	-0.029	-0.002	30.935	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	442	PHE	0	0.028	-0.007	26.974	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	443	TRP	0	-0.024	-0.007	32.211	0.007	0.007	0.000	0.000	0.000	0.000
398	A	444	GLU	-1	-0.822	-0.907	31.659	-0.153	-0.153	0.000	0.000	0.000	0.000
399	A	445	VAL	0	-0.049	-0.029	32.583	0.009	0.009	0.000	0.000	0.000	0.000
400	A	446	ASN	0	-0.012	-0.008	32.756	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	447	LEU	0	-0.014	-0.015	31.743	0.009	0.009	0.000	0.000	0.000	0.000
402	A	448	LYS	1	0.918	0.957	31.755	0.149	0.149	0.000	0.000	0.000	0.000
403	A	449	GLU	-1	-0.846	-0.925	34.337	-0.128	-0.128	0.000	0.000	0.000	0.000
404	A	450	LYS	1	0.794	0.890	36.172	0.115	0.115	0.000	0.000	0.000	0.000
405	A	451	PHE	0	-0.011	0.001	29.221	0.000	0.000	0.000	0.000	0.000	0.000
406	A	452	SER	0	-0.040	-0.039	35.270	0.007	0.007	0.000	0.000	0.000	0.000
407	A	453	SER	0	0.041	-0.015	35.316	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	454	GLU	-1	-0.841	-0.849	36.436	-0.118	-0.118	0.000	0.000	0.000	0.000
409	A	455	LEU	0	0.017	-0.007	33.617	0.005	0.005	0.000	0.000	0.000	0.000
410	A	456	ASP	-1	-0.837	-0.907	37.775	-0.094	-0.094	0.000	0.000	0.000	0.000
411	A	457	GLN	0	-0.019	-0.016	40.954	0.008	0.008	0.000	0.000	0.000	0.000
412	A	458	PHE	0	-0.025	-0.001	38.572	0.004	0.004	0.000	0.000	0.000	0.000
413	A	459	PRO	0	-0.022	-0.006	39.924	0.000	0.000	0.000	0.000	0.000	0.000
414	A	460	LEU	0	0.038	0.012	33.069	0.001	0.001	0.000	0.000	0.000	0.000
415	A	461	GLY	0	0.042	0.022	35.452	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	462	ARG	1	0.850	0.911	36.512	0.085	0.085	0.000	0.000	0.000	0.000
417	A	463	LYS	1	0.783	0.872	35.991	0.099	0.099	0.000	0.000	0.000	0.000
418	A	464	PHE	0	0.040	0.021	28.972	0.001	0.001	0.000	0.000	0.000	0.000
419	A	465	LEU	0	-0.025	0.006	33.668	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	466	LEU	0	-0.019	-0.001	35.962	0.002	0.002	0.000	0.000	0.000	0.000
421	A	467	GLN	0	-0.033	-0.022	28.865	0.000	0.000	0.000	0.000	0.000	0.000
422	A	468	SER	0	-0.054	-0.046	31.014	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	469	GLY	0	-0.025	-0.004	32.067	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	470	TYR	0	-0.039	-0.011	31.992	0.010	0.010	0.000	0.000	0.000	0.000

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