FMO DATABASE

FMODB ID: N1V9Q

Calculation Name: 3NJT-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NJT

Chain ID: A

ChEMBL ID:

UniProt ID: P35077

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	465
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7746106.756116
FMO2-HF: Nuclear repulsion	7568761.635174
FMO2-HF: Total energy	-177345.120941
FMO2-MP2: Total energy	-177869.993057

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
-6.415	-4.904	1.392	-1.205	-1.7	-0.001

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.049

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	4	LEU	0	0.050	0.022	3.841	0.514	1.680	-0.006	-0.516	-0.644	-0.002
4	A	5	LEU	0	0.121	0.072	5.294	0.130	0.130	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.035	0.030	2.434	0.336	0.413	0.887	-0.293	-0.671	-0.001
6	A	7	GLY	0	0.021	-0.007	4.838	-0.154	-0.164	0.000	-0.007	0.017	0.000
7	A	8	ALA	0	0.037	-0.001	7.431	0.052	0.052	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.779	0.875	7.280	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.853	-0.938	8.881	-0.174	-0.174	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.024	0.002	11.589	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.001	-0.014	11.237	0.071	0.071	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.840	0.970	13.515	0.027	0.027	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.023	0.021	15.380	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.824	-0.900	16.811	0.110	0.110	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-1.004	-1.017	16.659	0.093	0.093	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.844	0.915	17.600	0.050	0.050	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.028	-0.008	21.070	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.949	0.992	18.287	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.841	0.905	23.882	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.846	-0.880	25.172	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.023	-0.011	26.172	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.013	0.000	27.049	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.006	0.005	28.308	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.808	0.885	29.485	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.882	-0.918	33.112	0.024	0.024	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.066	-0.036	32.830	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.884	-0.940	34.402	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.753	0.859	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.010	0.007	39.200	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	NME	0	-0.014	0.001	41.308	0.000	0.000	0.000	0.000	0.000	0.000
31	A	61	ACE	0	-0.012	-0.018	76.779	0.000	0.000	0.000	0.000	0.000	0.000
32	A	62	HIS	0	-0.035	-0.023	76.115	0.000	0.000	0.000	0.000	0.000	0.000
33	A	63	ALA	0	-0.024	-0.002	71.097	0.000	0.000	0.000	0.000	0.000	0.000
34	A	64	VAL	0	0.040	-0.018	69.888	0.000	0.000	0.000	0.000	0.000	0.000
35	A	65	ASP	-1	-0.888	-0.917	67.795	0.009	0.009	0.000	0.000	0.000	0.000
36	A	66	LEU	0	-0.006	0.001	63.464	0.000	0.000	0.000	0.000	0.000	0.000
37	A	67	ASP	-1	-0.912	-0.949	64.746	0.012	0.012	0.000	0.000	0.000	0.000
38	A	68	PHE	0	-0.010	-0.018	59.677	0.000	0.000	0.000	0.000	0.000	0.000
39	A	69	GLY	0	0.063	0.033	61.058	0.000	0.000	0.000	0.000	0.000	0.000
40	A	70	VAL	0	0.012	-0.026	58.213	0.000	0.000	0.000	0.000	0.000	0.000
41	A	71	GLU	-1	-0.947	-0.967	55.091	0.019	0.019	0.000	0.000	0.000	0.000
42	A	72	GLY	0	0.040	-0.020	54.790	0.001	0.001	0.000	0.000	0.000	0.000
43	A	73	ARG	1	0.892	0.969	55.132	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	74	LEU	0	-0.027	-0.034	56.364	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	75	PHE	0	-0.056	0.029	54.007	0.001	0.001	0.000	0.000	0.000	0.000
46	A	76	ASP	-1	-0.926	-0.966	56.015	0.009	0.009	0.000	0.000	0.000	0.000
47	A	77	PRO	0	-0.057	-0.041	58.110	0.000	0.000	0.000	0.000	0.000	0.000
48	A	78	ALA	0	0.130	0.056	61.303	0.000	0.000	0.000	0.000	0.000	0.000
49	A	79	PRO	0	0.005	0.003	62.025	0.000	0.000	0.000	0.000	0.000	0.000
50	A	80	LEU	0	0.022	0.025	62.270	0.000	0.000	0.000	0.000	0.000	0.000
51	A	81	VAL	0	0.039	-0.008	66.063	0.000	0.000	0.000	0.000	0.000	0.000
52	A	82	GLN	0	-0.066	-0.016	67.061	0.000	0.000	0.000	0.000	0.000	0.000
53	A	83	ASP	-1	-0.925	-0.960	69.768	0.003	0.003	0.000	0.000	0.000	0.000
54	A	84	TYR	0	-0.022	-0.016	70.829	0.000	0.000	0.000	0.000	0.000	0.000
55	A	85	LEU	0	-0.039	-0.013	70.647	0.000	0.000	0.000	0.000	0.000	0.000
56	A	86	ASN	0	-0.047	-0.031	74.771	0.000	0.000	0.000	0.000	0.000	0.000
57	A	87	ARG	1	0.933	0.990	75.520	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	88	PRO	0	-0.024	-0.032	79.988	0.000	0.000	0.000	0.000	0.000	0.000
59	A	89	LEU	0	0.042	0.038	80.015	0.000	0.000	0.000	0.000	0.000	0.000
60	A	90	ASP	-1	-0.798	-0.893	80.140	0.004	0.004	0.000	0.000	0.000	0.000
61	A	91	ASN	0	0.000	-0.009	79.715	0.000	0.000	0.000	0.000	0.000	0.000
62	A	92	GLU	-1	-0.924	-0.962	78.396	0.004	0.004	0.000	0.000	0.000	0.000
63	A	93	GLN	0	0.093	0.013	76.550	0.000	0.000	0.000	0.000	0.000	0.000
64	A	94	LEU	0	-0.069	-0.023	75.146	0.000	0.000	0.000	0.000	0.000	0.000
65	A	95	PHE	0	0.002	0.018	73.738	0.000	0.000	0.000	0.000	0.000	0.000
66	A	96	LEU	0	-0.012	-0.011	72.221	0.000	0.000	0.000	0.000	0.000	0.000
67	A	97	LEU	0	0.020	0.015	70.344	0.000	0.000	0.000	0.000	0.000	0.000
68	A	98	VAL	0	-0.028	-0.015	69.549	0.000	0.000	0.000	0.000	0.000	0.000
69	A	99	LYS	1	0.950	0.975	68.340	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	100	ALA	0	-0.001	-0.006	66.858	0.000	0.000	0.000	0.000	0.000	0.000
71	A	101	LEU	0	0.010	0.009	64.633	0.000	0.000	0.000	0.000	0.000	0.000
72	A	102	SER	0	-0.070	-0.036	63.390	0.000	0.000	0.000	0.000	0.000	0.000
73	A	103	ALA	0	0.023	0.009	62.769	0.000	0.000	0.000	0.000	0.000	0.000
74	A	104	ALA	0	0.041	0.024	59.902	0.000	0.000	0.000	0.000	0.000	0.000
75	A	105	LEU	0	0.007	0.001	58.439	0.001	0.001	0.000	0.000	0.000	0.000
76	A	106	TYR	0	0.004	-0.002	58.113	0.001	0.001	0.000	0.000	0.000	0.000
77	A	107	ASP	-1	-0.920	-0.954	56.509	0.007	0.007	0.000	0.000	0.000	0.000
78	A	108	ARG	1	0.827	0.918	53.754	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	109	GLY	0	0.010	0.006	53.230	0.001	0.001	0.000	0.000	0.000	0.000
80	A	110	TYR	0	-0.025	-0.010	53.069	0.001	0.001	0.000	0.000	0.000	0.000
81	A	111	ALA	0	-0.014	-0.022	56.680	0.000	0.000	0.000	0.000	0.000	0.000
82	A	112	THR	0	-0.001	0.007	58.607	0.000	0.000	0.000	0.000	0.000	0.000
83	A	113	SER	0	0.019	0.021	59.601	0.001	0.001	0.000	0.000	0.000	0.000
84	A	114	ILE	0	0.009	0.006	62.022	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	115	VAL	0	-0.005	0.017	65.203	0.000	0.000	0.000	0.000	0.000	0.000
86	A	116	THR	0	-0.018	-0.006	67.279	0.000	0.000	0.000	0.000	0.000	0.000
87	A	117	PHE	0	0.058	0.008	70.756	0.000	0.000	0.000	0.000	0.000	0.000
88	A	118	VAL	0	0.021	-0.020	72.151	0.000	0.000	0.000	0.000	0.000	0.000
89	A	119	PRO	0	0.002	-0.001	74.821	0.000	0.000	0.000	0.000	0.000	0.000
90	A	120	PRO	0	0.017	0.027	76.433	0.000	0.000	0.000	0.000	0.000	0.000
91	A	121	GLY	0	-0.013	0.019	77.737	0.000	0.000	0.000	0.000	0.000	0.000
92	A	122	VAL	0	-0.042	-0.053	77.038	0.000	0.000	0.000	0.000	0.000	0.000
93	A	123	VAL	0	-0.051	-0.030	76.723	0.000	0.000	0.000	0.000	0.000	0.000
94	A	124	ASP	-1	-0.839	-0.937	78.136	0.007	0.007	0.000	0.000	0.000	0.000
95	A	125	GLY	0	-0.058	-0.002	78.704	0.000	0.000	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.047	0.002	73.374	0.000	0.000	0.000	0.000	0.000	0.000
97	A	127	LEU	0	-0.001	0.015	72.964	0.000	0.000	0.000	0.000	0.000	0.000
98	A	128	LYS	1	0.871	0.921	71.406	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	129	LEU	0	0.011	0.008	69.064	0.000	0.000	0.000	0.000	0.000	0.000
100	A	130	LYS	1	0.959	0.971	67.250	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	131	VAL	0	-0.006	0.017	61.630	0.000	0.000	0.000	0.000	0.000	0.000
102	A	132	GLU	-1	-0.928	-0.949	64.768	0.012	0.012	0.000	0.000	0.000	0.000
103	A	133	TRP	0	-0.018	-0.029	57.998	0.000	0.000	0.000	0.000	0.000	0.000
104	A	134	GLY	0	0.063	0.044	60.655	0.000	0.000	0.000	0.000	0.000	0.000
105	A	135	ARG	1	0.871	0.963	57.916	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	136	ILE	0	-0.014	-0.013	53.379	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	137	LYS	1	0.937	0.993	57.469	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	138	GLY	0	-0.027	-0.025	55.990	0.001	0.001	0.000	0.000	0.000	0.000
109	A	139	TRP	0	-0.046	-0.033	49.297	0.000	0.000	0.000	0.000	0.000	0.000
110	A	140	LEU	0	-0.038	-0.004	55.206	0.000	0.000	0.000	0.000	0.000	0.000
111	A	141	ILE	0	0.035	0.010	51.287	0.000	0.000	0.000	0.000	0.000	0.000
112	A	142	ASP	-1	-0.880	-0.951	53.300	0.021	0.021	0.000	0.000	0.000	0.000
113	A	143	GLY	0	-0.002	0.003	55.849	0.000	0.000	0.000	0.000	0.000	0.000
114	A	144	LYS	1	0.951	0.980	56.124	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	145	PRO	0	0.000	0.014	56.969	0.001	0.001	0.000	0.000	0.000	0.000
116	A	146	LEU	0	-0.032	-0.016	50.737	0.001	0.001	0.000	0.000	0.000	0.000
117	A	147	GLU	-1	-0.953	-0.989	54.000	0.023	0.023	0.000	0.000	0.000	0.000
118	A	148	GLY	0	0.006	0.020	52.548	0.000	0.000	0.000	0.000	0.000	0.000
119	A	149	THR	0	0.004	-0.033	47.448	0.000	0.000	0.000	0.000	0.000	0.000
120	A	150	ARG	1	0.913	0.960	41.136	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	151	ASP	-1	-0.791	-0.898	45.861	0.030	0.030	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.925	0.972	48.194	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	153	MET	0	-0.035	-0.016	42.453	0.000	0.000	0.000	0.000	0.000	0.000
124	A	154	MET	0	0.025	0.026	43.615	0.001	0.001	0.000	0.000	0.000	0.000
125	A	155	VAL	0	0.065	0.017	44.503	0.000	0.000	0.000	0.000	0.000	0.000
126	A	156	PHE	0	-0.056	-0.002	41.992	0.000	0.000	0.000	0.000	0.000	0.000
127	A	157	SER	0	-0.024	-0.050	39.886	0.000	0.000	0.000	0.000	0.000	0.000
128	A	158	ALA	0	-0.006	-0.005	42.260	0.000	0.000	0.000	0.000	0.000	0.000
129	A	159	MET	0	-0.048	-0.022	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	160	PRO	0	-0.040	-0.004	42.758	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	161	GLY	0	0.012	-0.008	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	162	TRP	0	-0.026	-0.014	48.582	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	163	GLN	0	-0.020	-0.016	50.929	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	164	ASP	-1	-0.832	-0.907	53.909	0.020	0.020	0.000	0.000	0.000	0.000
135	A	165	LYS	1	0.866	0.943	48.403	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	166	VAL	0	0.017	0.001	54.509	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	167	LEU	0	-0.050	-0.026	54.109	0.001	0.001	0.000	0.000	0.000	0.000
138	A	168	ASN	0	0.011	-0.010	51.196	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	169	VAL	0	0.058	0.028	51.134	0.001	0.001	0.000	0.000	0.000	0.000
140	A	170	PHE	0	0.013	0.016	47.266	0.001	0.001	0.000	0.000	0.000	0.000
141	A	171	ASP	-1	-0.914	-0.958	46.890	0.023	0.023	0.000	0.000	0.000	0.000
142	A	172	ILE	0	-0.008	-0.015	47.245	0.001	0.001	0.000	0.000	0.000	0.000
143	A	173	ASP	-1	-0.936	-0.982	45.572	0.018	0.018	0.000	0.000	0.000	0.000
144	A	174	GLN	0	-0.108	-0.093	40.576	0.001	0.001	0.000	0.000	0.000	0.000
145	A	175	ALA	0	-0.008	0.018	43.104	0.002	0.002	0.000	0.000	0.000	0.000
146	A	176	ILE	0	0.049	0.022	44.568	0.001	0.001	0.000	0.000	0.000	0.000
147	A	177	TYR	0	-0.096	-0.031	36.182	0.000	0.000	0.000	0.000	0.000	0.000
148	A	178	ASN	0	-0.009	0.005	39.523	0.001	0.001	0.000	0.000	0.000	0.000
149	A	179	ILE	0	-0.006	-0.003	40.020	0.002	0.002	0.000	0.000	0.000	0.000
150	A	180	ASN	0	0.007	0.003	41.641	0.001	0.001	0.000	0.000	0.000	0.000
151	A	181	ASN	0	0.031	0.028	36.718	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	182	GLY	0	-0.027	-0.015	36.458	0.002	0.002	0.000	0.000	0.000	0.000
153	A	183	GLY	0	-0.091	-0.051	38.244	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	184	LYS	1	0.782	0.879	39.475	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	185	THR	0	-0.036	-0.037	42.310	0.000	0.000	0.000	0.000	0.000	0.000
156	A	186	GLY	0	0.014	0.006	44.976	0.000	0.000	0.000	0.000	0.000	0.000
157	A	187	ASN	0	-0.017	0.003	47.818	0.000	0.000	0.000	0.000	0.000	0.000
158	A	188	ILE	0	0.051	0.017	49.340	0.001	0.001	0.000	0.000	0.000	0.000
159	A	189	THR	0	-0.076	-0.027	52.443	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	190	ILE	0	0.023	0.003	55.540	0.001	0.001	0.000	0.000	0.000	0.000
161	A	191	VAL	0	-0.003	0.010	58.015	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	192	PRO	0	-0.005	-0.001	61.176	0.001	0.001	0.000	0.000	0.000	0.000
163	A	193	ALA	0	0.006	-0.011	62.520	0.000	0.000	0.000	0.000	0.000	0.000
164	A	194	ASP	-1	-0.836	-0.919	64.481	0.015	0.015	0.000	0.000	0.000	0.000
165	A	195	GLU	-1	-1.001	-1.012	65.962	0.015	0.015	0.000	0.000	0.000	0.000
166	A	196	TYR	0	-0.026	-0.029	66.813	0.000	0.000	0.000	0.000	0.000	0.000
167	A	197	GLY	0	0.026	0.014	65.122	0.000	0.000	0.000	0.000	0.000	0.000
168	A	198	TYR	0	-0.023	-0.013	60.173	0.001	0.001	0.000	0.000	0.000	0.000
169	A	199	SER	0	-0.007	0.000	59.292	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	200	TYR	0	-0.005	-0.021	58.429	0.001	0.001	0.000	0.000	0.000	0.000
171	A	201	LEU	0	-0.044	-0.012	52.105	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	202	ASP	-1	-0.833	-0.940	55.347	0.018	0.018	0.000	0.000	0.000	0.000
173	A	203	LEU	0	-0.054	-0.022	48.144	0.000	0.000	0.000	0.000	0.000	0.000
174	A	204	GLN	0	0.039	0.025	51.738	0.000	0.000	0.000	0.000	0.000	0.000
175	A	205	LEU	0	-0.041	-0.018	46.597	0.001	0.001	0.000	0.000	0.000	0.000
176	A	206	GLN	0	-0.026	0.016	47.772	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	207	ARG	1	0.976	0.966	44.277	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	208	ARG	1	0.887	0.934	38.791	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	209	ALA	0	0.011	0.014	44.094	0.001	0.001	0.000	0.000	0.000	0.000
180	A	210	LEU	0	0.018	-0.002	40.185	0.002	0.002	0.000	0.000	0.000	0.000
181	A	211	PRO	0	0.008	0.003	35.579	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	212	ARG	1	0.928	0.975	34.419	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	213	VAL	0	-0.014	0.000	32.076	0.005	0.005	0.000	0.000	0.000	0.000
184	A	214	SER	0	-0.013	-0.014	29.997	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	215	LEU	0	-0.006	-0.012	28.775	0.007	0.007	0.000	0.000	0.000	0.000
186	A	216	GLY	0	0.035	0.017	27.820	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	217	MET	0	-0.032	-0.010	26.120	0.004	0.004	0.000	0.000	0.000	0.000
188	A	218	ASP	-1	-0.800	-0.915	22.271	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	219	ASN	0	-0.053	-0.011	22.896	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	220	SER	0	0.032	0.005	19.065	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	221	NME	0	0.027	0.036	16.639	0.005	0.005	0.000	0.000	0.000	0.000
192	A	228	ACE	0	0.056	0.019	19.731	0.002	0.002	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.940	0.951	20.362	0.056	0.056	0.000	0.000	0.000	0.000
194	A	230	TYR	0	-0.007	0.006	20.759	0.002	0.002	0.000	0.000	0.000	0.000
195	A	231	LYS	1	0.976	0.993	18.383	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	232	TYR	0	-0.003	0.006	21.530	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	233	ASN	0	-0.050	-0.027	22.358	0.004	0.004	0.000	0.000	0.000	0.000
198	A	234	ALA	0	0.019	0.009	24.242	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	235	SER	0	-0.065	-0.030	25.562	0.007	0.007	0.000	0.000	0.000	0.000
200	A	236	VAL	0	0.071	0.045	27.695	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	237	THR	0	-0.039	-0.023	29.598	0.004	0.004	0.000	0.000	0.000	0.000
202	A	238	ALA	0	0.003	0.003	31.961	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	239	ASN	0	-0.002	-0.014	34.072	0.003	0.003	0.000	0.000	0.000	0.000
204	A	240	ASP	-1	-0.799	-0.881	36.725	0.038	0.038	0.000	0.000	0.000	0.000
205	A	241	LEU	0	-0.020	0.004	34.121	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	242	LEU	0	0.000	-0.021	35.376	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	243	GLY	0	-0.008	0.014	38.569	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	244	LEU	0	-0.033	-0.025	38.413	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	245	ASN	0	0.033	0.002	38.477	0.000	0.000	0.000	0.000	0.000	0.000
210	A	246	ASP	-1	-0.766	-0.868	34.373	0.055	0.055	0.000	0.000	0.000	0.000
211	A	247	THR	0	-0.023	-0.019	32.034	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	248	LEU	0	-0.018	-0.012	29.130	0.005	0.005	0.000	0.000	0.000	0.000
213	A	249	GLY	0	0.007	0.001	28.156	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	250	LEU	0	0.002	-0.011	25.059	0.010	0.010	0.000	0.000	0.000	0.000
215	A	251	TYR	0	0.003	-0.004	22.365	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	252	ILE	0	0.021	0.010	21.079	0.019	0.019	0.000	0.000	0.000	0.000
217	A	253	GLY	0	0.007	-0.016	20.040	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	254	ASN	0	-0.034	-0.017	18.145	0.022	0.022	0.000	0.000	0.000	0.000
219	A	255	ARG	1	0.833	0.928	15.020	0.011	0.011	0.000	0.000	0.000	0.000
220	A	256	TYR	0	-0.024	0.000	19.020	0.007	0.007	0.000	0.000	0.000	0.000
221	A	257	TYR	0	-0.035	-0.031	15.334	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	258	ARG	1	0.971	1.004	21.661	0.023	0.023	0.000	0.000	0.000	0.000
223	A	259	ASP	-1	-0.874	-0.965	19.742	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	260	ALA	0	-0.008	0.032	19.663	0.003	0.003	0.000	0.000	0.000	0.000
225	A	261	GLY	0	0.016	-0.021	19.521	0.005	0.005	0.000	0.000	0.000	0.000
226	A	262	HIS	0	-0.058	-0.076	14.983	0.020	0.020	0.000	0.000	0.000	0.000
227	A	263	ASP	-1	-0.736	-0.846	14.912	-0.066	-0.066	0.000	0.000	0.000	0.000
228	A	264	ALA	0	-0.088	-0.064	14.517	0.005	0.005	0.000	0.000	0.000	0.000
229	A	265	GLU	-1	-0.795	-0.879	12.575	0.045	0.045	0.000	0.000	0.000	0.000
230	A	266	ARG	1	0.966	0.955	14.529	-0.189	-0.189	0.000	0.000	0.000	0.000
231	A	267	ASN	0	-0.080	-0.032	14.918	0.049	0.049	0.000	0.000	0.000	0.000
232	A	268	TYR	0	0.042	0.029	16.717	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	269	ASP	-1	-0.850	-0.928	18.374	0.179	0.179	0.000	0.000	0.000	0.000
234	A	270	LEU	0	-0.023	0.018	20.684	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	271	MET	0	0.000	-0.001	23.183	0.008	0.008	0.000	0.000	0.000	0.000
236	A	272	TYR	0	-0.060	-0.042	25.516	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	273	SER	0	0.003	-0.015	28.772	0.000	0.000	0.000	0.000	0.000	0.000
238	A	274	VAL	0	0.041	0.017	31.183	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	275	PRO	0	-0.011	0.017	34.479	0.001	0.001	0.000	0.000	0.000	0.000
240	A	276	LEU	0	0.028	0.041	36.920	0.000	0.000	0.000	0.000	0.000	0.000
241	A	277	GLY	0	0.043	0.020	39.632	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	278	ARG	1	0.949	0.972	39.931	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	279	THR	0	-0.130	-0.049	36.519	0.001	0.001	0.000	0.000	0.000	0.000
244	A	280	ARG	1	0.974	0.986	30.014	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	281	LEU	0	0.003	0.006	31.170	0.003	0.003	0.000	0.000	0.000	0.000
246	A	282	ASP	-1	-0.835	-0.902	26.880	0.065	0.065	0.000	0.000	0.000	0.000
247	A	283	LEU	0	0.022	-0.005	25.370	0.008	0.008	0.000	0.000	0.000	0.000
248	A	284	GLN	0	0.010	-0.009	21.147	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.038	-0.026	19.787	0.012	0.012	0.000	0.000	0.000	0.000
250	A	286	GLY	0	0.049	0.048	17.481	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	287	TYR	0	-0.130	-0.129	14.613	0.054	0.054	0.000	0.000	0.000	0.000
252	A	288	SER	0	0.043	0.014	11.739	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	289	THR	0	-0.071	-0.043	11.424	0.078	0.078	0.000	0.000	0.000	0.000
254	A	290	TYR	0	-0.002	0.029	5.162	-0.204	-0.204	0.000	0.000	0.000	0.000
255	A	291	ARG	1	0.877	0.935	11.013	-0.065	-0.065	0.000	0.000	0.000	0.000
256	A	292	ASN	0	-0.015	0.018	9.910	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	293	LEU	0	0.025	0.021	11.532	0.014	0.014	0.000	0.000	0.000	0.000
258	A	294	LEU	0	-0.007	0.002	13.024	-0.045	-0.045	0.000	0.000	0.000	0.000
259	A	295	NME	0	0.007	0.021	11.392	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	301	ACE	0	0.025	0.006	14.530	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	302	GLN	0	0.000	-0.011	13.004	0.059	0.059	0.000	0.000	0.000	0.000
262	A	303	SER	0	-0.026	-0.012	7.899	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	304	ALA	0	0.034	0.022	8.983	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	305	GLY	0	0.013	-0.024	7.405	0.271	0.271	0.000	0.000	0.000	0.000
265	A	306	ASN	0	0.014	0.052	8.361	-0.312	-0.312	0.000	0.000	0.000	0.000
266	A	307	SER	0	-0.076	-0.037	8.894	0.148	0.148	0.000	0.000	0.000	0.000
267	A	308	ARG	1	1.016	0.993	10.733	-0.490	-0.490	0.000	0.000	0.000	0.000
268	A	309	SER	0	-0.068	-0.030	13.846	0.026	0.026	0.000	0.000	0.000	0.000
269	A	310	PHE	0	0.082	0.036	16.031	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	311	GLY	0	-0.044	-0.007	19.326	0.010	0.010	0.000	0.000	0.000	0.000
271	A	312	LEU	0	0.043	0.021	21.477	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	313	LYS	1	0.911	0.956	25.006	-0.061	-0.061	0.000	0.000	0.000	0.000
273	A	314	ALA	0	0.077	0.064	27.079	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	315	THR	0	-0.059	-0.033	30.088	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	316	ARG	1	1.014	0.997	32.307	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	317	LEU	0	-0.026	-0.005	36.033	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	318	LEU	0	-0.040	-0.036	38.117	0.000	0.000	0.000	0.000	0.000	0.000
278	A	319	TYR	0	-0.028	-0.010	40.396	0.000	0.000	0.000	0.000	0.000	0.000
279	A	320	ARG	1	0.930	0.984	41.464	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	321	ASP	-1	-0.767	-0.875	43.923	0.008	0.008	0.000	0.000	0.000	0.000
281	A	322	THR	0	0.018	0.009	46.477	0.000	0.000	0.000	0.000	0.000	0.000
282	A	323	ARG	1	0.882	0.934	45.163	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	324	SER	0	-0.003	-0.036	42.118	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	325	GLN	0	0.026	0.053	37.019	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	326	PHE	0	0.043	0.021	36.936	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	327	SER	0	-0.038	-0.041	34.513	0.002	0.002	0.000	0.000	0.000	0.000
287	A	328	VAL	0	0.023	0.025	33.131	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	329	TYR	0	-0.108	-0.075	25.883	0.007	0.007	0.000	0.000	0.000	0.000
289	A	330	GLY	0	0.033	0.025	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	331	GLY	0	-0.030	-0.018	25.030	0.002	0.002	0.000	0.000	0.000	0.000
291	A	332	LEU	0	-0.005	0.005	21.837	0.001	0.001	0.000	0.000	0.000	0.000
292	A	333	LYS	1	0.935	0.959	16.264	-0.148	-0.148	0.000	0.000	0.000	0.000
293	A	334	LEU	0	0.034	0.022	16.797	0.010	0.010	0.000	0.000	0.000	0.000
294	A	335	ARG	1	0.866	0.927	11.014	-0.318	-0.318	0.000	0.000	0.000	0.000
295	A	336	GLN	0	0.037	0.017	11.903	0.066	0.066	0.000	0.000	0.000	0.000
296	A	337	ASN	0	-0.068	-0.041	6.590	-0.117	-0.117	0.000	0.000	0.000	0.000
297	A	338	LYS	1	0.955	0.976	8.175	-0.624	-0.624	0.000	0.000	0.000	0.000
298	A	339	ASN	0	-0.016	-0.011	4.471	0.226	0.285	0.002	-0.042	-0.020	0.000
299	A	340	TYR	0	-0.003	0.004	6.371	-0.099	-0.099	0.000	0.000	0.000	0.000
300	A	341	LEU	0	0.083	0.038	7.101	-0.049	-0.049	0.000	0.000	0.000	0.000
301	A	342	NME	0	0.011	0.029	9.640	-0.059	-0.059	0.000	0.000	0.000	0.000
302	A	350	ACE	0	0.025	-0.001	9.433	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	351	LYS	1	0.913	0.960	2.402	-6.067	-5.848	0.509	-0.347	-0.382	0.002
304	A	352	HIS	0	0.078	0.050	9.496	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	353	TYR	0	-0.045	-0.033	7.332	0.117	0.117	0.000	0.000	0.000	0.000
306	A	354	SER	0	0.027	0.016	13.385	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	355	ASP	-1	-0.867	-0.924	15.990	0.204	0.204	0.000	0.000	0.000	0.000
308	A	356	VAL	0	0.044	0.021	18.924	0.000	0.000	0.000	0.000	0.000	0.000
309	A	357	THR	0	-0.083	-0.055	21.599	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	358	VAL	0	0.044	0.025	23.991	0.002	0.002	0.000	0.000	0.000	0.000
311	A	359	GLY	0	-0.008	-0.006	27.515	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	360	MET	0	0.007	0.018	29.218	0.002	0.002	0.000	0.000	0.000	0.000
313	A	361	GLN	0	0.006	-0.003	29.803	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	362	TYR	0	-0.006	-0.009	32.866	0.002	0.002	0.000	0.000	0.000	0.000
315	A	363	SER	0	0.006	0.018	35.572	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	364	THR	0	0.018	-0.010	37.763	0.000	0.000	0.000	0.000	0.000	0.000
317	A	365	GLN	0	0.067	0.065	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	366	ARG	1	0.925	0.958	42.091	0.002	0.002	0.000	0.000	0.000	0.000
319	A	367	GLY	0	0.012	0.017	45.566	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	368	ALA	0	0.028	0.009	45.485	0.001	0.001	0.000	0.000	0.000	0.000
321	A	369	ASN	0	-0.072	-0.051	42.315	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	370	ALA	0	0.032	0.029	39.254	0.001	0.001	0.000	0.000	0.000	0.000
323	A	371	TYR	0	0.004	-0.004	37.526	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	372	PHE	0	0.023	0.003	29.699	0.002	0.002	0.000	0.000	0.000	0.000
325	A	373	GLY	0	0.018	-0.002	32.148	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	374	ASP	-1	-0.860	-0.910	28.474	0.027	0.027	0.000	0.000	0.000	0.000
327	A	375	LEU	0	-0.001	0.006	28.509	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	376	SER	0	-0.007	-0.003	24.587	0.008	0.008	0.000	0.000	0.000	0.000
329	A	377	PHE	0	0.064	0.023	24.503	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	378	THR	0	-0.026	0.004	19.748	0.010	0.010	0.000	0.000	0.000	0.000
331	A	379	ARG	1	0.890	0.946	20.548	-0.069	-0.069	0.000	0.000	0.000	0.000
332	A	380	GLY	0	0.063	0.033	18.264	0.015	0.015	0.000	0.000	0.000	0.000
333	A	381	VAL	0	-0.002	-0.029	18.865	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	382	GLY	0	-0.047	-0.046	21.402	0.002	0.002	0.000	0.000	0.000	0.000
335	A	383	VAL	0	0.051	0.065	20.499	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	384	NME	0	-0.010	0.007	23.701	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	397	ACE	0	0.013	-0.003	12.887	0.014	0.014	0.000	0.000	0.000	0.000
338	A	398	GLY	0	0.029	0.013	13.806	-0.042	-0.042	0.000	0.000	0.000	0.000
339	A	399	ASN	0	-0.022	-0.005	15.888	0.024	0.024	0.000	0.000	0.000	0.000
340	A	400	VAL	0	-0.003	-0.007	15.192	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	401	SER	0	-0.003	-0.013	17.930	0.011	0.011	0.000	0.000	0.000	0.000
342	A	402	ARG	1	0.898	0.945	16.039	-0.053	-0.053	0.000	0.000	0.000	0.000
343	A	403	PHE	0	0.041	0.024	21.062	0.009	0.009	0.000	0.000	0.000	0.000
344	A	404	ASN	0	-0.035	-0.047	20.614	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	405	GLY	0	0.049	0.034	23.989	0.007	0.007	0.000	0.000	0.000	0.000
346	A	406	SER	0	-0.023	-0.012	25.665	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	407	LEU	0	-0.019	0.011	27.868	0.006	0.006	0.000	0.000	0.000	0.000
348	A	408	ALA	0	0.034	0.017	30.929	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	409	TRP	0	0.016	0.007	33.194	0.002	0.002	0.000	0.000	0.000	0.000
350	A	410	THR	0	0.011	0.030	36.203	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	411	ARG	1	0.948	0.990	38.587	0.015	0.015	0.000	0.000	0.000	0.000
352	A	412	TYR	0	-0.033	-0.011	42.172	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	413	MET	0	0.002	-0.008	44.067	0.001	0.001	0.000	0.000	0.000	0.000
354	A	414	ALA	0	0.064	0.027	46.945	0.000	0.000	0.000	0.000	0.000	0.000
355	A	415	LEU	0	-0.019	-0.022	48.122	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	416	ALA	0	0.010	0.010	51.445	0.000	0.000	0.000	0.000	0.000	0.000
357	A	417	GLY	0	0.026	0.019	52.942	0.001	0.001	0.000	0.000	0.000	0.000
358	A	418	GLN	0	0.060	0.018	48.307	0.001	0.001	0.000	0.000	0.000	0.000
359	A	419	PRO	0	-0.065	-0.025	45.502	0.000	0.000	0.000	0.000	0.000	0.000
360	A	420	ILE	0	-0.004	0.014	42.674	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	421	GLN	0	-0.018	-0.027	39.724	0.001	0.001	0.000	0.000	0.000	0.000
362	A	422	TRP	0	0.017	0.021	37.507	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	423	ALA	0	0.002	-0.004	34.384	0.002	0.002	0.000	0.000	0.000	0.000
364	A	424	SER	0	-0.010	-0.004	33.613	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	425	GLN	0	0.045	0.026	26.952	0.005	0.005	0.000	0.000	0.000	0.000
366	A	426	LEU	0	-0.013	-0.004	28.653	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	427	GLY	0	-0.008	-0.022	25.239	0.008	0.008	0.000	0.000	0.000	0.000
368	A	428	PHE	0	-0.016	-0.015	23.747	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	429	GLN	0	0.003	0.003	16.565	0.008	0.008	0.000	0.000	0.000	0.000
370	A	430	TYR	0	0.095	0.031	21.988	-0.014	-0.014	0.000	0.000	0.000	0.000
371	A	431	SER	0	-0.035	-0.028	18.868	0.015	0.015	0.000	0.000	0.000	0.000
372	A	432	ARG	1	0.950	0.980	17.790	0.002	0.002	0.000	0.000	0.000	0.000
373	A	433	GLN	0	0.050	0.065	15.028	-0.019	-0.019	0.000	0.000	0.000	0.000
374	A	434	GLN	0	-0.035	-0.037	13.137	0.056	0.056	0.000	0.000	0.000	0.000
375	A	435	LEU	0	0.022	0.008	6.786	-0.021	-0.021	0.000	0.000	0.000	0.000
376	A	436	LEU	0	0.105	0.046	5.023	-0.101	-0.101	0.000	0.000	0.000	0.000
377	A	437	ASN	0	-0.047	-0.016	8.463	0.058	0.058	0.000	0.000	0.000	0.000
378	A	438	SER	0	0.008	0.037	11.657	0.036	0.036	0.000	0.000	0.000	0.000
379	A	439	TYR	0	0.079	0.008	13.388	0.013	0.013	0.000	0.000	0.000	0.000
380	A	440	GLN	0	-0.056	-0.046	13.543	-0.039	-0.039	0.000	0.000	0.000	0.000
381	A	441	ILE	0	0.041	0.018	16.622	0.022	0.022	0.000	0.000	0.000	0.000
382	A	442	NME	0	0.035	0.028	19.212	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	463	ACE	0	0.012	-0.007	18.251	0.001	0.001	0.000	0.000	0.000	0.000
384	A	464	VAL	0	-0.063	-0.039	18.772	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	465	TYR	0	0.058	0.028	11.008	0.010	0.010	0.000	0.000	0.000	0.000
386	A	466	LEU	0	-0.051	-0.013	15.254	-0.033	-0.033	0.000	0.000	0.000	0.000
387	A	467	SER	0	0.040	0.017	12.554	0.047	0.047	0.000	0.000	0.000	0.000
388	A	468	ASN	0	0.030	-0.050	13.841	-0.073	-0.073	0.000	0.000	0.000	0.000
389	A	469	THR	0	-0.014	0.001	15.027	0.034	0.034	0.000	0.000	0.000	0.000
390	A	470	LEU	0	-0.062	0.025	16.651	0.027	0.027	0.000	0.000	0.000	0.000
391	A	471	THR	0	-0.101	-0.067	19.289	-0.012	-0.012	0.000	0.000	0.000	0.000
392	A	472	VAL	0	0.090	0.045	22.218	0.013	0.013	0.000	0.000	0.000	0.000
393	A	473	PRO	0	-0.036	0.015	23.499	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	474	VAL	0	0.017	-0.004	25.885	0.008	0.008	0.000	0.000	0.000	0.000
395	A	475	GLN	0	0.042	0.020	28.086	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	476	PHE	0	-0.039	-0.034	29.878	0.006	0.006	0.000	0.000	0.000	0.000
397	A	477	SER	0	0.009	0.008	32.330	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	478	LEU	0	-0.004	0.013	34.846	0.003	0.003	0.000	0.000	0.000	0.000
399	A	479	LEU	0	-0.020	-0.030	36.089	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	480	GLY	0	0.035	0.033	39.478	0.001	0.001	0.000	0.000	0.000	0.000
401	A	481	LYS	1	0.936	0.950	39.719	0.003	0.003	0.000	0.000	0.000	0.000
402	A	482	GLN	0	0.041	-0.006	43.012	0.000	0.000	0.000	0.000	0.000	0.000
403	A	483	ALA	0	0.071	0.039	45.515	0.001	0.001	0.000	0.000	0.000	0.000
404	A	484	SER	0	-0.072	-0.075	41.859	0.001	0.001	0.000	0.000	0.000	0.000
405	A	485	VAL	0	-0.008	0.041	41.199	0.000	0.000	0.000	0.000	0.000	0.000
406	A	486	ALA	0	0.008	-0.012	39.116	0.000	0.000	0.000	0.000	0.000	0.000
407	A	487	PRO	0	-0.007	0.015	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	488	PHE	0	-0.025	-0.021	32.427	0.002	0.002	0.000	0.000	0.000	0.000
409	A	489	VAL	0	0.003	0.004	36.140	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	490	GLY	0	0.017	0.004	33.307	0.003	0.003	0.000	0.000	0.000	0.000
411	A	491	ALA	0	0.002	0.010	32.855	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	492	ASP	-1	-0.890	-0.942	28.111	-0.055	-0.055	0.000	0.000	0.000	0.000
413	A	493	VAL	0	-0.003	-0.016	28.484	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	494	GLY	0	-0.025	-0.001	24.973	0.005	0.005	0.000	0.000	0.000	0.000
415	A	495	ALA	0	-0.036	-0.026	24.237	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	496	LEU	0	-0.020	-0.008	18.227	0.005	0.005	0.000	0.000	0.000	0.000
417	A	497	LYS	1	0.987	0.994	20.976	0.109	0.109	0.000	0.000	0.000	0.000
418	A	498	SER	0	0.004	0.012	16.434	0.011	0.011	0.000	0.000	0.000	0.000
419	A	499	ASN	0	-0.092	-0.007	17.501	0.026	0.026	0.000	0.000	0.000	0.000
420	A	500	HIS	0	0.011	-0.079	11.889	0.017	0.017	0.000	0.000	0.000	0.000
421	A	501	PRO	0	0.033	0.020	16.849	0.023	0.023	0.000	0.000	0.000	0.000
422	A	502	ASP	-1	-0.847	-0.905	18.579	-0.255	-0.255	0.000	0.000	0.000	0.000
423	A	503	ALA	0	-0.030	-0.016	20.573	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	504	ARG	1	0.982	0.990	15.559	0.353	0.353	0.000	0.000	0.000	0.000
425	A	505	THR	0	-0.033	-0.037	21.698	0.002	0.002	0.000	0.000	0.000	0.000
426	A	506	ILE	0	-0.006	0.021	18.768	0.003	0.003	0.000	0.000	0.000	0.000
427	A	507	ARG	1	0.986	0.984	22.857	0.101	0.101	0.000	0.000	0.000	0.000
428	A	508	MET	0	-0.052	-0.006	19.448	-0.010	-0.010	0.000	0.000	0.000	0.000
429	A	509	ALA	0	0.030	0.001	25.521	0.009	0.009	0.000	0.000	0.000	0.000
430	A	510	GLY	0	0.013	0.020	28.051	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	511	LEU	0	0.016	0.036	29.723	0.005	0.005	0.000	0.000	0.000	0.000
432	A	512	ALA	0	0.034	-0.009	30.318	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	513	ALA	0	-0.015	-0.008	32.389	0.004	0.004	0.000	0.000	0.000	0.000
434	A	514	GLY	0	0.010	-0.008	33.960	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	515	VAL	0	-0.014	-0.010	34.895	0.002	0.002	0.000	0.000	0.000	0.000
436	A	516	ARG	1	0.877	0.930	34.142	0.006	0.006	0.000	0.000	0.000	0.000
437	A	517	PHE	0	0.015	0.016	36.234	0.001	0.001	0.000	0.000	0.000	0.000
438	A	518	ASP	-1	-0.764	-0.949	36.682	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	519	LEU	0	-0.043	0.042	38.669	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	520	PRO	0	0.025	-0.014	40.622	0.001	0.001	0.000	0.000	0.000	0.000
441	A	521	TYR	0	0.051	0.043	38.804	0.001	0.001	0.000	0.000	0.000	0.000
442	A	522	ALA	0	-0.031	-0.008	35.862	0.002	0.002	0.000	0.000	0.000	0.000
443	A	523	ARG	1	1.000	1.034	29.173	0.001	0.001	0.000	0.000	0.000	0.000
444	A	524	MET	0	-0.115	-0.044	32.783	0.000	0.000	0.000	0.000	0.000	0.000
445	A	525	SER	0	-0.009	-0.025	29.796	0.000	0.000	0.000	0.000	0.000	0.000
446	A	526	PHE	0	-0.014	-0.025	31.284	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	527	THR	0	-0.060	0.004	28.887	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	528	TYR	0	0.080	0.038	30.021	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	529	SER	0	0.021	-0.008	28.053	0.000	0.000	0.000	0.000	0.000	0.000
450	A	530	LYS	1	0.918	0.975	28.865	0.053	0.053	0.000	0.000	0.000	0.000
451	A	531	PRO	0	0.010	0.003	26.172	0.001	0.001	0.000	0.000	0.000	0.000
452	A	532	NME	0	0.028	0.030	27.832	0.006	0.006	0.000	0.000	0.000	0.000
453	A	542	ACE	0	0.018	-0.001	24.938	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	543	PRO	0	-0.021	-0.017	25.815	0.002	0.002	0.000	0.000	0.000	0.000
455	A	544	VAL	0	-0.034	-0.023	28.493	0.005	0.005	0.000	0.000	0.000	0.000
456	A	545	TRP	0	0.029	0.034	24.059	0.000	0.000	0.000	0.000	0.000	0.000
457	A	546	LEU	0	-0.016	-0.011	28.119	0.004	0.004	0.000	0.000	0.000	0.000
458	A	547	TYR	0	-0.089	-0.047	23.131	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	548	ILE	0	-0.002	-0.019	26.863	0.005	0.005	0.000	0.000	0.000	0.000
460	A	549	ASN	0	0.000	0.014	26.029	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	550	ALA	0	-0.011	0.018	28.227	0.000	0.000	0.000	0.000	0.000	0.000
462	A	551	GLY	0	-0.005	0.008	29.442	0.004	0.004	0.000	0.000	0.000	0.000
463	A	552	LEU	0	-0.027	-0.014	30.709	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	553	SER	0	-0.038	-0.028	32.574	0.004	0.004	0.000	0.000	0.000	0.000
465	A	554	PHE	-1	-0.773	-0.885	34.690	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )