FMO DATABASE

FMODB ID: G59M1

Calculation Name: 5ELP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ELP

Chain ID: C

ChEMBL ID:

UniProt ID: Q1RS73

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	567
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11877300.996081
FMO2-HF: Nuclear repulsion	11658350.49091
FMO2-HF: Total energy	-218950.505171
FMO2-MP2: Total energy	-219592.094454

3D Structure Molmil

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(C:7:TYR)

Summations of interaction energy for fragment #1(C:7:TYR)

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.
-16.977	-9.739	1.056	-3.029	-5.265	-0.002

Interaction energy analysis for fragmet #1(C:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.020

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	C	9	GLU	-1	-0.914	-0.995	2.459	-11.898	-4.883	1.057	-2.999	-5.074	-0.002
4	C	10	ASP	-1	-0.957	-0.985	4.547	-2.986	-2.763	-0.001	-0.030	-0.191	0.000
5	C	11	SER	0	0.013	0.048	7.028	0.609	0.609	0.000	0.000	0.000	0.000
6	C	12	LEU	0	-0.055	-0.053	9.642	-0.051	-0.051	0.000	0.000	0.000	0.000
7	C	13	ALA	0	-0.013	0.008	11.096	-0.176	-0.176	0.000	0.000	0.000	0.000
8	C	14	VAL	0	-0.022	-0.004	12.546	0.167	0.167	0.000	0.000	0.000	0.000
9	C	15	ILE	0	0.010	-0.021	14.822	-0.016	-0.016	0.000	0.000	0.000	0.000
10	C	16	GLY	0	-0.011	0.012	17.132	0.075	0.075	0.000	0.000	0.000	0.000
11	C	17	ILE	0	-0.051	-0.040	19.687	-0.037	-0.037	0.000	0.000	0.000	0.000
12	C	18	SER	0	-0.003	-0.006	22.977	0.040	0.040	0.000	0.000	0.000	0.000
13	C	19	CYS	0	-0.109	-0.053	26.730	-0.014	-0.014	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-0.864	-0.917	28.906	-0.220	-0.220	0.000	0.000	0.000	0.000
15	C	21	PHE	0	0.010	-0.019	27.327	-0.013	-0.013	0.000	0.000	0.000	0.000
16	C	22	PRO	0	0.092	0.050	33.000	0.007	0.007	0.000	0.000	0.000	0.000
17	C	23	GLY	0	-0.022	0.001	34.594	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	24	ALA	0	-0.039	-0.011	31.220	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	25	LYS	1	0.988	0.982	33.336	0.189	0.189	0.000	0.000	0.000	0.000
20	C	26	ASP	-1	-0.857	-0.908	28.967	-0.281	-0.281	0.000	0.000	0.000	0.000
21	C	27	HIS	0	0.091	0.007	22.823	0.017	0.017	0.000	0.000	0.000	0.000
22	C	28	TYR	0	-0.045	-0.025	22.463	-0.030	-0.030	0.000	0.000	0.000	0.000
23	C	29	GLU	-1	-0.965	-0.995	26.800	-0.219	-0.219	0.000	0.000	0.000	0.000
24	C	30	PHE	0	-0.013	-0.012	25.622	0.004	0.004	0.000	0.000	0.000	0.000
25	C	31	TRP	0	0.006	-0.005	22.724	0.008	0.008	0.000	0.000	0.000	0.000
26	C	32	ASN	0	0.031	-0.020	26.616	-0.011	-0.011	0.000	0.000	0.000	0.000
27	C	33	ASN	0	-0.002	0.002	29.137	0.015	0.015	0.000	0.000	0.000	0.000
28	C	34	ILE	0	0.010	0.007	25.263	0.008	0.008	0.000	0.000	0.000	0.000
29	C	35	LYS	1	0.855	0.956	25.647	0.314	0.314	0.000	0.000	0.000	0.000
30	C	36	GLU	-1	-0.941	-0.970	28.277	-0.228	-0.228	0.000	0.000	0.000	0.000
31	C	37	GLY	0	-0.060	-0.017	31.557	0.015	0.015	0.000	0.000	0.000	0.000
32	C	38	LYS	1	0.913	0.958	33.197	0.214	0.214	0.000	0.000	0.000	0.000
33	C	39	GLU	-1	-0.845	-0.916	34.256	-0.205	-0.205	0.000	0.000	0.000	0.000
34	C	40	SER	0	-0.050	-0.034	34.847	0.010	0.010	0.000	0.000	0.000	0.000
35	C	41	ILE	0	-0.015	-0.003	37.580	0.002	0.002	0.000	0.000	0.000	0.000
36	C	42	THR	0	-0.131	-0.120	40.215	0.004	0.004	0.000	0.000	0.000	0.000
37	C	43	PHE	0	0.048	-0.014	43.354	0.001	0.001	0.000	0.000	0.000	0.000
38	C	44	PHE	0	-0.004	-0.003	46.736	0.001	0.001	0.000	0.000	0.000	0.000
39	C	45	SER	0	-0.024	-0.006	50.543	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	46	LYS	1	0.937	0.955	53.503	0.106	0.106	0.000	0.000	0.000	0.000
41	C	47	GLU	-1	-1.028	-1.019	56.200	-0.092	-0.092	0.000	0.000	0.000	0.000
42	C	48	GLU	-1	-0.856	-0.903	53.394	-0.103	-0.103	0.000	0.000	0.000	0.000
43	C	49	LEU	0	-0.023	-0.009	54.998	0.001	0.001	0.000	0.000	0.000	0.000
44	C	61	HIS	0	-0.023	-0.018	56.173	0.003	0.003	0.000	0.000	0.000	0.000
45	C	62	PRO	0	0.034	0.000	56.441	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	63	GLY	0	-0.033	0.003	56.678	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	64	PHE	0	0.006	-0.019	52.554	0.000	0.000	0.000	0.000	0.000	0.000
48	C	65	VAL	0	0.036	0.078	51.987	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	66	PRO	0	-0.067	0.021	47.002	0.004	0.004	0.000	0.000	0.000	0.000
50	C	67	ALA	0	0.057	0.063	46.099	0.004	0.004	0.000	0.000	0.000	0.000
51	C	68	LYN	0	2.069	1.916	43.922	0.001	0.001	0.000	0.000	0.000	0.000
52	C	69	SER	0	0.006	0.082	37.571	0.002	0.002	0.000	0.000	0.000	0.000
53	C	70	VAL	0	-0.005	0.002	40.297	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	71	LEU	0	-0.005	0.013	35.767	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	72	GLU	-1	-0.976	-0.995	39.151	-0.161	-0.161	0.000	0.000	0.000	0.000
56	C	73	GLY	0	-0.037	-0.028	39.636	-0.007	-0.007	0.000	0.000	0.000	0.000
57	C	74	LYS	1	0.960	0.983	39.937	0.164	0.164	0.000	0.000	0.000	0.000
58	C	75	GLU	-1	-0.911	-0.971	40.983	-0.152	-0.152	0.000	0.000	0.000	0.000
59	C	76	MET	0	-0.109	-0.042	41.588	0.007	0.007	0.000	0.000	0.000	0.000
60	C	77	PHE	0	0.001	-0.010	38.874	-0.009	-0.009	0.000	0.000	0.000	0.000
61	C	78	ASP	-1	-0.783	-0.911	40.148	-0.136	-0.136	0.000	0.000	0.000	0.000
62	C	79	PRO	0	0.016	0.015	41.477	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	80	GLY	0	0.022	0.003	43.509	0.001	0.001	0.000	0.000	0.000	0.000
64	C	81	PHE	0	-0.051	-0.011	35.476	0.006	0.006	0.000	0.000	0.000	0.000
65	C	82	PHE	0	0.010	-0.007	35.367	0.000	0.000	0.000	0.000	0.000	0.000
66	C	83	GLY	0	-0.028	0.001	40.543	0.001	0.001	0.000	0.000	0.000	0.000
67	C	84	PHE	0	-0.032	-0.015	39.903	0.000	0.000	0.000	0.000	0.000	0.000
68	C	85	SER	0	0.020	0.013	45.236	0.005	0.005	0.000	0.000	0.000	0.000
69	C	86	PRO	0	0.047	-0.006	47.871	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	87	LYS	1	0.936	0.965	49.450	0.097	0.097	0.000	0.000	0.000	0.000
71	C	88	ASP	-1	-0.899	-0.949	46.181	-0.121	-0.121	0.000	0.000	0.000	0.000
72	C	89	ALA	0	0.027	0.010	44.866	-0.006	-0.006	0.000	0.000	0.000	0.000
73	C	90	GLU	-1	-0.930	-0.964	45.601	-0.117	-0.117	0.000	0.000	0.000	0.000
74	C	91	TYR	0	0.006	0.028	47.724	0.002	0.002	0.000	0.000	0.000	0.000
75	C	92	MET	0	-0.051	-0.020	41.244	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	93	ASP	-1	-0.800	-0.881	40.001	-0.193	-0.193	0.000	0.000	0.000	0.000
77	C	94	PRO	0	0.038	0.023	40.688	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	95	GLN	0	0.013	-0.020	36.428	-0.015	-0.015	0.000	0.000	0.000	0.000
79	C	96	LEU	0	-0.023	0.009	35.985	-0.012	-0.012	0.000	0.000	0.000	0.000
80	C	97	ARG	1	0.859	0.938	36.620	0.155	0.155	0.000	0.000	0.000	0.000
81	C	98	MET	0	0.034	0.006	34.360	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	99	LEU	0	0.005	0.003	30.525	-0.012	-0.012	0.000	0.000	0.000	0.000
83	C	100	LEU	0	-0.003	0.076	31.829	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	101	LEU	0	-0.025	-0.010	33.086	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	102	HIS	0	0.052	0.018	29.467	-0.016	-0.016	0.000	0.000	0.000	0.000
86	C	103	SER	0	-0.074	-0.108	28.119	-0.024	-0.024	0.000	0.000	0.000	0.000
87	C	104	TRP	0	-0.039	-0.013	28.201	-0.011	-0.011	0.000	0.000	0.000	0.000
88	C	105	LYS	1	0.967	0.983	28.874	0.243	0.243	0.000	0.000	0.000	0.000
89	C	106	ALA	0	0.016	0.022	24.262	-0.006	-0.006	0.000	0.000	0.000	0.000
90	C	107	ILE	0	-0.001	-0.006	23.898	-0.029	-0.029	0.000	0.000	0.000	0.000
91	C	108	GLU	-1	-0.795	-0.914	24.828	-0.208	-0.208	0.000	0.000	0.000	0.000
92	C	109	ASP	-1	-0.843	-0.888	22.562	-0.425	-0.425	0.000	0.000	0.000	0.000
93	C	110	ALA	0	-0.011	0.007	20.696	-0.015	-0.015	0.000	0.000	0.000	0.000
94	C	111	GLY	0	-0.014	0.007	20.847	0.002	0.002	0.000	0.000	0.000	0.000
95	C	112	TYR	0	-0.115	-0.141	18.168	0.047	0.047	0.000	0.000	0.000	0.000
96	C	113	ILE	0	0.005	0.010	24.714	0.002	0.002	0.000	0.000	0.000	0.000
97	C	114	SER	0	0.045	0.021	26.919	0.002	0.002	0.000	0.000	0.000	0.000
98	C	115	LYS	1	0.987	0.980	27.750	0.126	0.126	0.000	0.000	0.000	0.000
99	C	116	GLU	-1	-0.956	-0.981	26.394	-0.118	-0.118	0.000	0.000	0.000	0.000
100	C	117	ILE	0	-0.074	-0.013	22.183	0.003	0.003	0.000	0.000	0.000	0.000
101	C	118	PRO	0	0.049	0.024	24.575	-0.023	-0.023	0.000	0.000	0.000	0.000
102	C	119	GLU	-1	-0.928	-0.951	21.031	-0.303	-0.303	0.000	0.000	0.000	0.000
103	C	120	THR	0	-0.003	-0.015	21.467	-0.054	-0.054	0.000	0.000	0.000	0.000
104	C	121	SER	0	0.018	0.015	21.703	0.043	0.043	0.000	0.000	0.000	0.000
105	C	122	VAL	0	-0.050	-0.024	23.884	-0.017	-0.017	0.000	0.000	0.000	0.000
106	C	123	TYR	0	0.018	0.005	22.054	0.001	0.001	0.000	0.000	0.000	0.000
107	C	124	MET	0	-0.007	0.008	26.674	-0.010	-0.010	0.000	0.000	0.000	0.000
108	C	125	SER	0	-0.039	-0.014	29.054	0.008	0.008	0.000	0.000	0.000	0.000
109	C	126	ALA	0	0.029	-0.005	31.174	-0.003	-0.003	0.000	0.000	0.000	0.000
110	C	127	SER	0	0.034	0.110	34.418	0.003	0.003	0.000	0.000	0.000	0.000
111	C	128	THR	0	0.012	-0.030	37.331	0.007	0.007	0.000	0.000	0.000	0.000
112	C	129	ASN	0	0.061	0.059	40.362	0.006	0.006	0.000	0.000	0.000	0.000
113	C	130	SER	0	-0.003	-0.008	42.849	0.006	0.006	0.000	0.000	0.000	0.000
114	C	131	TYR	0	0.015	-0.015	44.166	0.005	0.005	0.000	0.000	0.000	0.000
115	C	132	ARG	1	0.959	0.974	46.125	0.133	0.133	0.000	0.000	0.000	0.000
116	C	133	SER	0	-0.026	-0.018	48.396	0.005	0.005	0.000	0.000	0.000	0.000
117	C	134	LEU	0	0.010	0.018	48.191	0.004	0.004	0.000	0.000	0.000	0.000
118	C	135	LEU	0	-0.087	-0.040	49.172	0.004	0.004	0.000	0.000	0.000	0.000
119	C	136	PRO	0	-0.039	-0.020	53.151	0.000	0.000	0.000	0.000	0.000	0.000
120	C	137	GLU	-1	-0.961	-0.955	54.744	-0.090	-0.090	0.000	0.000	0.000	0.000
121	C	147	ASP	-1	-0.870	-0.931	58.290	-0.083	-0.083	0.000	0.000	0.000	0.000
122	C	148	GLY	0	-0.067	-0.053	58.262	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	149	TYR	0	-0.055	-0.066	59.189	0.002	0.002	0.000	0.000	0.000	0.000
124	C	150	VAL	0	0.025	0.024	57.200	0.000	0.000	0.000	0.000	0.000	0.000
125	C	151	SER	0	-0.014	0.006	52.542	0.001	0.001	0.000	0.000	0.000	0.000
126	C	152	TRP	0	-0.014	-0.001	47.519	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	153	VAL	0	0.015	0.011	48.353	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	154	LEU	0	0.023	0.024	45.837	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	155	ALA	0	-0.010	-0.007	42.696	-0.004	-0.004	0.000	0.000	0.000	0.000
130	C	156	GLN	0	0.003	0.003	40.486	0.001	0.001	0.000	0.000	0.000	0.000
131	C	157	SER	0	0.062	0.022	36.198	0.000	0.000	0.000	0.000	0.000	0.000
132	C	158	GLY	0	0.035	0.015	35.273	-0.011	-0.011	0.000	0.000	0.000	0.000
133	C	159	THR	0	0.003	0.014	35.680	-0.003	-0.003	0.000	0.000	0.000	0.000
134	C	160	ILE	0	0.040	0.012	33.531	0.002	0.002	0.000	0.000	0.000	0.000
135	C	161	PRO	0	-0.017	0.015	30.952	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	162	THR	0	0.035	-0.033	32.029	0.002	0.002	0.000	0.000	0.000	0.000
137	C	163	MET	0	-0.024	0.004	34.120	0.011	0.011	0.000	0.000	0.000	0.000
138	C	164	ILE	0	0.032	0.008	30.337	0.009	0.009	0.000	0.000	0.000	0.000
139	C	165	SER	0	0.024	0.011	30.052	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	166	HIS	0	-0.024	0.008	31.461	0.005	0.005	0.000	0.000	0.000	0.000
141	C	167	LYS	1	0.839	0.930	34.752	0.161	0.161	0.000	0.000	0.000	0.000
142	C	168	LEU	0	-0.051	-0.020	28.715	0.008	0.008	0.000	0.000	0.000	0.000
143	C	169	GLY	0	-0.025	-0.005	30.701	0.001	0.001	0.000	0.000	0.000	0.000
144	C	170	LEU	0	-0.092	-0.054	26.255	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	171	LYS	1	0.914	0.931	27.344	0.168	0.168	0.000	0.000	0.000	0.000
146	C	172	GLY	0	0.054	0.052	24.702	0.007	0.007	0.000	0.000	0.000	0.000
147	C	173	PRO	0	-0.009	-0.005	24.006	0.022	0.022	0.000	0.000	0.000	0.000
148	C	174	SER	0	-0.007	-0.004	26.344	-0.025	-0.025	0.000	0.000	0.000	0.000
149	C	175	TYR	0	-0.024	-0.019	25.480	0.022	0.022	0.000	0.000	0.000	0.000
150	C	176	PHE	0	-0.008	0.000	29.560	-0.018	-0.018	0.000	0.000	0.000	0.000
151	C	177	VAL	0	-0.019	-0.011	26.822	0.005	0.005	0.000	0.000	0.000	0.000
152	C	178	HIS	0	-0.025	-0.032	30.071	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	179	ALA	0	0.111	0.046	29.637	0.006	0.006	0.000	0.000	0.000	0.000
154	C	180	ASN	0	0.029	0.047	31.660	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	181	CYS	0	0.044	0.056	31.469	0.010	0.010	0.000	0.000	0.000	0.000
156	C	182	SER	0	0.005	0.003	26.821	-0.009	-0.009	0.000	0.000	0.000	0.000
157	C	183	SER	0	-0.119	-0.099	27.522	-0.006	-0.006	0.000	0.000	0.000	0.000
158	C	184	SER	0	0.070	0.021	24.770	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	185	LEU	0	0.053	0.069	21.451	-0.018	-0.018	0.000	0.000	0.000	0.000
160	C	186	ILE	0	-0.004	0.015	22.279	-0.040	-0.040	0.000	0.000	0.000	0.000
161	C	187	GLY	0	0.040	0.019	23.641	-0.010	-0.010	0.000	0.000	0.000	0.000
162	C	188	LEU	0	0.005	-0.003	18.394	-0.018	-0.018	0.000	0.000	0.000	0.000
163	C	189	HIS	0	-0.006	0.007	18.755	-0.086	-0.086	0.000	0.000	0.000	0.000
164	C	190	SER	0	-0.032	-0.019	19.876	-0.010	-0.010	0.000	0.000	0.000	0.000
165	C	191	ALA	0	0.021	0.000	18.998	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	192	PHE	0	-0.057	-0.020	11.689	-0.041	-0.041	0.000	0.000	0.000	0.000
167	C	193	GLN	0	-0.004	-0.007	15.638	-0.074	-0.074	0.000	0.000	0.000	0.000
168	C	194	SER	0	-0.010	0.010	17.594	0.002	0.002	0.000	0.000	0.000	0.000
169	C	195	LEU	0	0.036	-0.012	14.307	0.009	0.009	0.000	0.000	0.000	0.000
170	C	196	GLN	0	-0.074	-0.027	10.085	-0.157	-0.157	0.000	0.000	0.000	0.000
171	C	197	SER	0	-0.055	-0.021	13.573	0.043	0.043	0.000	0.000	0.000	0.000
172	C	198	GLY	0	-0.060	-0.023	15.758	0.071	0.071	0.000	0.000	0.000	0.000
173	C	199	GLU	-1	-0.964	-0.973	16.367	-0.360	-0.360	0.000	0.000	0.000	0.000
174	C	200	ALA	0	0.005	0.006	18.544	0.047	0.047	0.000	0.000	0.000	0.000
175	C	201	LYS	1	0.939	0.989	16.620	0.239	0.239	0.000	0.000	0.000	0.000
176	C	202	TYR	0	-0.016	-0.021	16.733	-0.064	-0.064	0.000	0.000	0.000	0.000
177	C	203	ALA	0	0.021	0.015	18.969	0.035	0.035	0.000	0.000	0.000	0.000
178	C	204	LEU	0	-0.001	0.011	20.541	-0.025	-0.025	0.000	0.000	0.000	0.000
179	C	205	VAL	0	-0.013	0.002	21.383	0.030	0.030	0.000	0.000	0.000	0.000
180	C	206	GLY	0	0.028	0.001	24.014	-0.006	-0.006	0.000	0.000	0.000	0.000
181	C	207	GLY	0	-0.047	-0.025	27.048	0.001	0.001	0.000	0.000	0.000	0.000
182	C	208	ALA	0	-0.034	-0.032	29.432	0.001	0.001	0.000	0.000	0.000	0.000
183	C	209	THR	0	-0.072	-0.092	32.913	0.008	0.008	0.000	0.000	0.000	0.000
184	C	210	LEU	0	0.063	0.026	35.950	0.002	0.002	0.000	0.000	0.000	0.000
185	C	211	HIS	0	-0.006	-0.015	39.158	0.007	0.007	0.000	0.000	0.000	0.000
186	C	212	THR	0	-0.098	-0.079	42.414	0.003	0.003	0.000	0.000	0.000	0.000
187	C	213	GLU	-1	-0.905	-0.951	45.853	-0.139	-0.139	0.000	0.000	0.000	0.000
188	C	214	SER	0	-0.141	-0.070	47.094	0.006	0.006	0.000	0.000	0.000	0.000
189	C	215	SER	-1	-3.236	-2.499	47.442	-0.135	-0.135	0.000	0.000	0.000	0.000
190	C	216	ALA	0	0.536	-0.238	48.982	-0.002	-0.002	0.000	0.000	0.000	0.000
191	C	217	GLY	0	-0.076	-0.047	51.448	0.006	0.006	0.000	0.000	0.000	0.000
192	C	218	TYR	0	0.032	0.085	50.323	0.002	0.002	0.000	0.000	0.000	0.000
193	C	219	VAL	0	-0.131	-0.160	46.854	-0.005	-0.005	0.000	0.000	0.000	0.000
194	C	220	HIS	0	-0.012	-0.050	44.960	-0.005	-0.005	0.000	0.000	0.000	0.000
195	C	221	GLN	0	0.012	-0.024	48.519	0.006	0.006	0.000	0.000	0.000	0.000
196	C	222	PRO	0	-0.007	0.023	47.615	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	223	GLY	0	0.005	0.006	48.156	0.005	0.005	0.000	0.000	0.000	0.000
198	C	224	LEU	0	-0.039	-0.021	45.067	0.000	0.000	0.000	0.000	0.000	0.000
199	C	225	ASN	0	-0.017	-0.013	40.339	0.000	0.000	0.000	0.000	0.000	0.000
200	C	226	PHE	0	0.026	0.023	42.877	0.002	0.002	0.000	0.000	0.000	0.000
201	C	227	SER	0	-0.111	-0.002	41.908	0.004	0.004	0.000	0.000	0.000	0.000
202	C	228	SER	0	0.037	-0.006	43.784	0.005	0.005	0.000	0.000	0.000	0.000
203	C	229	ASP	-1	-0.815	-0.917	44.012	-0.159	-0.159	0.000	0.000	0.000	0.000
204	C	230	GLY	0	0.026	-0.005	43.892	0.001	0.001	0.000	0.000	0.000	0.000
205	C	231	HIS	1	0.787	0.908	40.223	0.167	0.167	0.000	0.000	0.000	0.000
206	C	232	ILE	0	-0.052	-0.010	34.904	0.004	0.004	0.000	0.000	0.000	0.000
207	C	233	LYS	1	0.877	0.987	36.481	0.160	0.160	0.000	0.000	0.000	0.000
208	C	234	ALA	0	0.023	0.026	32.174	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	235	PHE	0	-0.024	-0.019	29.098	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	236	ASP	-1	-0.748	-0.864	34.490	-0.173	-0.173	0.000	0.000	0.000	0.000
211	C	237	ALA	0	0.004	-0.011	37.655	0.000	0.000	0.000	0.000	0.000	0.000
212	C	238	ASP	-1	-1.017	-1.009	40.905	-0.145	-0.145	0.000	0.000	0.000	0.000
213	C	239	ALA	0	-0.011	-0.035	38.680	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	240	ASP	-1	-0.902	-0.961	40.658	-0.146	-0.146	0.000	0.000	0.000	0.000
215	C	241	GLY	0	-0.084	-0.044	40.754	0.004	0.004	0.000	0.000	0.000	0.000
216	C	242	MET	0	-0.045	-0.011	37.353	-0.007	-0.007	0.000	0.000	0.000	0.000
217	C	243	ILE	0	0.067	0.024	38.748	0.009	0.009	0.000	0.000	0.000	0.000
218	C	244	GLY	0	0.018	0.009	38.148	-0.013	-0.013	0.000	0.000	0.000	0.000
219	C	245	GLY	0	0.049	0.017	36.547	0.006	0.006	0.000	0.000	0.000	0.000
220	C	246	GLU	-1	-0.870	-0.943	36.748	-0.195	-0.195	0.000	0.000	0.000	0.000
221	C	247	GLY	0	0.012	-0.019	33.132	-0.003	-0.003	0.000	0.000	0.000	0.000
222	C	248	ALA	0	-0.027	-0.008	31.632	0.000	0.000	0.000	0.000	0.000	0.000
223	C	249	GLY	0	-0.011	0.005	27.868	0.001	0.001	0.000	0.000	0.000	0.000
224	C	250	ALA	0	-0.015	-0.020	25.884	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	251	VAL	0	-0.004	-0.005	20.447	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	252	LEU	0	0.000	-0.004	19.965	0.023	0.023	0.000	0.000	0.000	0.000
227	C	253	LEU	0	-0.039	-0.026	15.946	-0.060	-0.060	0.000	0.000	0.000	0.000
228	C	254	LYS	1	0.810	0.908	14.060	0.609	0.609	0.000	0.000	0.000	0.000
229	C	255	LYS	1	1.012	1.027	9.202	1.027	1.027	0.000	0.000	0.000	0.000
230	C	256	ALA	0	0.033	0.015	7.350	0.165	0.165	0.000	0.000	0.000	0.000
231	C	257	SER	0	0.066	0.013	5.765	0.337	0.337	0.000	0.000	0.000	0.000
232	C	258	ASP	-1	-0.956	-0.979	7.597	-0.266	-0.266	0.000	0.000	0.000	0.000
233	C	259	ALA	0	-0.020	-0.007	10.387	0.165	0.165	0.000	0.000	0.000	0.000
234	C	260	VAL	0	0.028	0.017	6.806	0.244	0.244	0.000	0.000	0.000	0.000
235	C	261	LYS	1	0.882	0.940	7.433	-0.871	-0.871	0.000	0.000	0.000	0.000
236	C	262	ASP	-1	-0.891	-0.933	11.290	-0.153	-0.153	0.000	0.000	0.000	0.000
237	C	263	GLY	0	-0.070	-0.021	12.802	0.056	0.056	0.000	0.000	0.000	0.000
238	C	264	ASP	-1	-0.759	-0.817	13.877	-0.457	-0.457	0.000	0.000	0.000	0.000
239	C	265	HIS	0	-0.007	-0.001	13.782	-0.073	-0.073	0.000	0.000	0.000	0.000
240	C	266	ILE	0	-0.014	-0.011	9.904	-0.012	-0.012	0.000	0.000	0.000	0.000
241	C	267	TYR	0	-0.078	-0.033	13.443	-0.021	-0.021	0.000	0.000	0.000	0.000
242	C	268	ALA	0	0.000	-0.012	12.140	-0.032	-0.032	0.000	0.000	0.000	0.000
243	C	269	LEU	0	0.030	0.014	6.359	0.097	0.097	0.000	0.000	0.000	0.000
244	C	270	LEU	0	-0.024	-0.004	10.606	0.125	0.125	0.000	0.000	0.000	0.000
245	C	271	ARG	1	0.923	0.944	6.680	2.815	2.815	0.000	0.000	0.000	0.000
246	C	272	GLY	0	0.084	0.034	10.340	-0.068	-0.068	0.000	0.000	0.000	0.000
247	C	273	ILE	0	-0.021	-0.019	13.473	0.088	0.088	0.000	0.000	0.000	0.000
248	C	274	GLY	0	-0.010	0.012	17.228	0.010	0.010	0.000	0.000	0.000	0.000
249	C	275	VAL	0	-0.004	-0.016	19.993	0.026	0.026	0.000	0.000	0.000	0.000
250	C	276	ASN	0	-0.054	-0.028	23.721	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	277	ASN	0	0.013	0.012	26.859	-0.008	-0.008	0.000	0.000	0.000	0.000
252	C	278	ASP	-1	-0.776	-0.901	30.529	-0.278	-0.278	0.000	0.000	0.000	0.000
253	C	279	GLY	0	-0.059	-0.003	32.900	0.006	0.006	0.000	0.000	0.000	0.000
254	C	280	ALA	0	-0.063	-0.033	35.571	0.004	0.004	0.000	0.000	0.000	0.000
255	C	281	ASP	-1	-0.847	-0.925	36.433	-0.202	-0.202	0.000	0.000	0.000	0.000
256	C	282	LYS	1	0.884	0.930	39.752	0.142	0.142	0.000	0.000	0.000	0.000
257	C	283	VAL	0	-0.021	-0.002	38.987	-0.004	-0.004	0.000	0.000	0.000	0.000
258	C	284	GLY	0	0.035	0.006	40.166	-0.006	-0.006	0.000	0.000	0.000	0.000
259	C	285	PHE	0	-0.047	-0.056	38.679	-0.006	-0.006	0.000	0.000	0.000	0.000
260	C	286	TYR	0	0.060	0.065	38.643	-0.007	-0.007	0.000	0.000	0.000	0.000
261	C	287	ALA	0	0.008	-0.019	37.839	0.010	0.010	0.000	0.000	0.000	0.000
262	C	288	PRO	0	-0.008	0.057	33.551	-0.008	-0.008	0.000	0.000	0.000	0.000
263	C	289	SER	0	0.077	0.020	33.333	0.006	0.006	0.000	0.000	0.000	0.000
264	C	290	VAL	0	0.025	-0.006	31.533	-0.015	-0.015	0.000	0.000	0.000	0.000
265	C	291	LYS	1	0.953	0.965	30.421	0.214	0.214	0.000	0.000	0.000	0.000
266	C	292	GLY	0	0.100	0.066	29.501	-0.013	-0.013	0.000	0.000	0.000	0.000
267	C	293	GLN	0	0.035	0.003	27.301	-0.033	-0.033	0.000	0.000	0.000	0.000
268	C	294	ALA	0	-0.014	-0.007	25.695	-0.032	-0.032	0.000	0.000	0.000	0.000
269	C	295	GLU	-1	-0.972	-0.980	24.887	-0.321	-0.321	0.000	0.000	0.000	0.000
270	C	296	VAL	0	-0.048	-0.025	22.790	-0.032	-0.032	0.000	0.000	0.000	0.000
271	C	297	ILE	0	0.002	0.006	20.586	-0.057	-0.057	0.000	0.000	0.000	0.000
272	C	298	GLN	0	0.027	0.013	19.758	-0.077	-0.077	0.000	0.000	0.000	0.000
273	C	299	LYS	1	0.963	0.995	19.484	0.435	0.435	0.000	0.000	0.000	0.000
274	C	300	VAL	0	-0.034	-0.022	15.415	-0.053	-0.053	0.000	0.000	0.000	0.000
275	C	301	ILE	0	0.002	0.030	15.149	-0.133	-0.133	0.000	0.000	0.000	0.000
276	C	302	ASP	-1	-0.892	-0.930	14.750	-0.549	-0.549	0.000	0.000	0.000	0.000
277	C	303	GLN	0	-0.110	-0.053	13.386	-0.140	-0.140	0.000	0.000	0.000	0.000
278	C	304	THR	0	-0.092	-0.068	10.953	-0.145	-0.145	0.000	0.000	0.000	0.000
279	C	305	GLY	0	0.040	0.011	10.379	-0.161	-0.161	0.000	0.000	0.000	0.000
280	C	306	ILE	0	-0.092	-0.030	9.752	-0.048	-0.048	0.000	0.000	0.000	0.000
281	C	307	HIS	0	0.199	0.090	11.753	0.081	0.081	0.000	0.000	0.000	0.000
282	C	308	PRO	0	0.097	0.025	14.359	-0.068	-0.068	0.000	0.000	0.000	0.000
283	C	309	GLU	-1	-0.965	-0.973	16.211	-0.313	-0.313	0.000	0.000	0.000	0.000
284	C	310	THR	0	-0.064	-0.038	11.090	-0.018	-0.018	0.000	0.000	0.000	0.000
285	C	311	ILE	0	-0.050	-0.005	13.893	-0.127	-0.127	0.000	0.000	0.000	0.000
286	C	312	ALA	0	0.030	0.032	16.302	0.081	0.081	0.000	0.000	0.000	0.000
287	C	313	TYR	0	-0.016	-0.009	18.144	0.073	0.073	0.000	0.000	0.000	0.000
288	C	314	VAL	0	-0.012	-0.014	19.026	-0.076	-0.076	0.000	0.000	0.000	0.000
289	C	315	GLU	-1	-0.831	-0.940	21.396	-0.398	-0.398	0.000	0.000	0.000	0.000
290	C	316	ALA	0	0.012	-0.013	23.302	-0.019	-0.019	0.000	0.000	0.000	0.000
291	C	317	HIS	0	-0.029	-0.023	26.066	-0.011	-0.011	0.000	0.000	0.000	0.000
292	C	318	GLY	0	-0.002	-0.018	28.673	0.011	0.011	0.000	0.000	0.000	0.000
293	C	319	THR	0	-0.055	-0.043	31.042	0.015	0.015	0.000	0.000	0.000	0.000
294	C	320	GLY	0	0.090	0.043	34.243	0.008	0.008	0.000	0.000	0.000	0.000
295	C	321	THR	0	-0.073	-0.043	36.519	0.017	0.017	0.000	0.000	0.000	0.000
296	C	322	LYS	1	0.981	0.985	37.833	0.145	0.145	0.000	0.000	0.000	0.000
297	C	323	LEU	0	-0.013	-0.022	39.122	-0.002	-0.002	0.000	0.000	0.000	0.000
298	C	324	GLY	0	0.013	-0.009	35.794	-0.003	-0.003	0.000	0.000	0.000	0.000
299	C	325	ASP	-1	-0.743	-0.875	33.162	-0.262	-0.262	0.000	0.000	0.000	0.000
300	C	326	PRO	0	0.007	-0.013	32.821	-0.011	-0.011	0.000	0.000	0.000	0.000
301	C	327	ILE	0	-0.071	-0.012	32.672	-0.005	-0.005	0.000	0.000	0.000	0.000
302	C	328	GLU	-1	-0.737	-0.869	27.611	-0.370	-0.370	0.000	0.000	0.000	0.000
303	C	329	LEU	0	0.055	0.025	28.670	-0.019	-0.019	0.000	0.000	0.000	0.000
304	C	330	SER	0	-0.019	0.017	29.394	-0.004	-0.004	0.000	0.000	0.000	0.000
305	C	331	ALA	0	0.032	-0.005	28.178	0.001	0.001	0.000	0.000	0.000	0.000
306	C	332	LEU	0	0.008	0.052	22.693	-0.013	-0.013	0.000	0.000	0.000	0.000
307	C	333	GLN	0	0.049	0.016	24.907	-0.012	-0.012	0.000	0.000	0.000	0.000
308	C	334	SER	0	-0.150	-0.097	26.443	0.005	0.005	0.000	0.000	0.000	0.000
309	C	335	VAL	0	-0.018	-0.017	21.375	0.013	0.013	0.000	0.000	0.000	0.000
310	C	336	TYR	0	0.036	0.009	20.013	-0.019	-0.019	0.000	0.000	0.000	0.000
311	C	337	GLY	0	0.048	0.032	23.153	0.017	0.017	0.000	0.000	0.000	0.000
312	C	338	ARG	1	0.780	0.894	23.935	0.249	0.249	0.000	0.000	0.000	0.000
313	C	339	TYR	0	-0.003	-0.007	18.561	-0.001	-0.001	0.000	0.000	0.000	0.000
314	C	340	THR	0	-0.291	-0.195	19.849	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	341	ASP	-1	-0.687	-0.821	21.041	-0.307	-0.307	0.000	0.000	0.000	0.000
316	C	342	LYS	1	0.800	0.900	23.346	0.173	0.173	0.000	0.000	0.000	0.000
317	C	343	LYS	1	0.964	0.959	21.876	0.239	0.239	0.000	0.000	0.000	0.000
318	C	344	GLN	0	0.059	0.060	25.389	-0.021	-0.021	0.000	0.000	0.000	0.000
319	C	345	TYR	0	-0.106	-0.036	19.248	0.036	0.036	0.000	0.000	0.000	0.000
320	C	346	CYS	0	-0.099	-0.036	20.045	-0.035	-0.035	0.000	0.000	0.000	0.000
321	C	347	GLY	0	0.043	0.044	22.332	0.031	0.031	0.000	0.000	0.000	0.000
322	C	348	ILE	0	0.006	0.000	23.181	-0.043	-0.043	0.000	0.000	0.000	0.000
323	C	349	GLY	0	0.046	-0.002	25.685	0.029	0.029	0.000	0.000	0.000	0.000
324	C	350	SER	0	0.036	0.040	26.874	-0.023	-0.023	0.000	0.000	0.000	0.000
325	C	351	VAL	0	-0.042	-0.004	26.992	0.018	0.018	0.000	0.000	0.000	0.000
326	C	352	LYS	1	0.856	0.934	28.994	0.344	0.344	0.000	0.000	0.000	0.000
327	C	353	THR	0	-0.012	-0.006	31.381	0.017	0.017	0.000	0.000	0.000	0.000
328	C	354	ASN	0	-0.039	-0.015	31.142	0.004	0.004	0.000	0.000	0.000	0.000
329	C	355	LEU	0	0.010	-0.012	30.471	0.010	0.010	0.000	0.000	0.000	0.000
330	C	356	GLY	0	0.049	0.024	34.005	0.012	0.012	0.000	0.000	0.000	0.000
331	C	357	HIS	0	-0.017	-0.043	32.625	-0.027	-0.027	0.000	0.000	0.000	0.000
332	C	358	LEU	0	-0.002	0.034	30.147	0.007	0.007	0.000	0.000	0.000	0.000
333	C	359	ASP	-1	-0.740	-0.865	32.855	-0.241	-0.241	0.000	0.000	0.000	0.000
334	C	360	THR	0	-0.047	-0.043	31.885	-0.002	-0.002	0.000	0.000	0.000	0.000
335	C	361	ALA	0	0.006	0.012	29.502	-0.012	-0.012	0.000	0.000	0.000	0.000
336	C	362	ALA	0	-0.033	-0.017	28.809	-0.017	-0.017	0.000	0.000	0.000	0.000
337	C	363	GLY	0	0.006	-0.017	25.719	-0.017	-0.017	0.000	0.000	0.000	0.000
338	C	364	MET	0	0.007	0.005	22.816	-0.034	-0.034	0.000	0.000	0.000	0.000
339	C	365	ALA	0	0.044	0.022	24.534	-0.028	-0.028	0.000	0.000	0.000	0.000
340	C	366	GLY	0	0.029	0.021	24.606	-0.011	-0.011	0.000	0.000	0.000	0.000
341	C	367	CYS	0	-0.040	-0.024	19.409	-0.041	-0.041	0.000	0.000	0.000	0.000
342	C	368	ILE	0	0.019	-0.002	20.192	-0.055	-0.055	0.000	0.000	0.000	0.000
343	C	369	LYS	1	0.963	1.001	21.452	0.389	0.389	0.000	0.000	0.000	0.000
344	C	370	VAL	0	0.032	0.062	17.040	-0.005	-0.005	0.000	0.000	0.000	0.000
345	C	371	VAL	0	-0.006	0.005	16.309	-0.067	-0.067	0.000	0.000	0.000	0.000
346	C	372	MET	0	-0.029	-0.012	17.322	-0.044	-0.044	0.000	0.000	0.000	0.000
347	C	373	SER	0	-0.085	-0.094	19.195	0.032	0.032	0.000	0.000	0.000	0.000
348	C	374	LEU	0	-0.028	-0.018	13.048	0.000	0.000	0.000	0.000	0.000	0.000
349	C	375	TYR	0	-0.022	0.000	14.939	0.010	0.010	0.000	0.000	0.000	0.000
350	C	376	HIS	1	0.836	0.916	16.253	0.503	0.503	0.000	0.000	0.000	0.000
351	C	377	GLN	0	-0.024	0.005	14.971	0.028	0.028	0.000	0.000	0.000	0.000
352	C	378	GLU	-1	-0.862	-0.938	17.616	-0.315	-0.315	0.000	0.000	0.000	0.000
353	C	379	ILE	0	-0.017	-0.015	20.721	-0.045	-0.045	0.000	0.000	0.000	0.000
354	C	380	ALA	0	-0.036	-0.016	22.730	0.027	0.027	0.000	0.000	0.000	0.000
355	C	381	PRO	0	-0.004	0.006	25.773	-0.009	-0.009	0.000	0.000	0.000	0.000
356	C	382	SER	0	-0.036	-0.011	29.031	-0.014	-0.014	0.000	0.000	0.000	0.000
357	C	383	ILE	0	0.007	0.007	30.509	0.014	0.014	0.000	0.000	0.000	0.000
358	C	384	ASN	0	-0.089	-0.049	34.110	0.004	0.004	0.000	0.000	0.000	0.000
359	C	385	TYR	0	-0.019	0.004	34.644	0.001	0.001	0.000	0.000	0.000	0.000
360	C	386	LYS	1	0.883	0.936	36.772	0.145	0.145	0.000	0.000	0.000	0.000
361	C	387	GLU	-1	-0.940	-0.988	38.821	-0.132	-0.132	0.000	0.000	0.000	0.000
362	C	388	PRO	0	0.043	0.025	36.161	-0.004	-0.004	0.000	0.000	0.000	0.000
363	C	389	ASN	0	-0.044	0.030	36.984	0.012	0.012	0.000	0.000	0.000	0.000
364	C	390	PRO	0	0.022	-0.013	37.965	-0.004	-0.004	0.000	0.000	0.000	0.000
365	C	391	ASN	0	-0.017	-0.065	38.962	0.001	0.001	0.000	0.000	0.000	0.000
366	C	392	LEU	0	-0.054	0.004	33.248	-0.003	-0.003	0.000	0.000	0.000	0.000
367	C	393	HIS	0	-0.005	-0.002	34.330	-0.009	-0.009	0.000	0.000	0.000	0.000
368	C	394	LEU	0	0.036	0.008	31.597	-0.006	-0.006	0.000	0.000	0.000	0.000
369	C	395	GLU	-1	-0.933	-0.965	31.629	-0.178	-0.178	0.000	0.000	0.000	0.000
370	C	396	ASP	-1	-0.950	-0.969	32.179	-0.158	-0.158	0.000	0.000	0.000	0.000
371	C	397	SER	0	-0.084	-0.029	28.922	-0.012	-0.012	0.000	0.000	0.000	0.000
372	C	398	PRO	0	-0.028	-0.018	24.180	0.005	0.005	0.000	0.000	0.000	0.000
373	C	399	PHE	0	-0.006	-0.031	22.870	-0.022	-0.022	0.000	0.000	0.000	0.000
374	C	400	PHE	0	-0.027	-0.002	24.253	0.022	0.022	0.000	0.000	0.000	0.000
375	C	401	VAL	0	0.021	0.012	27.394	-0.027	-0.027	0.000	0.000	0.000	0.000
376	C	402	ALA	0	-0.004	-0.001	26.784	0.009	0.009	0.000	0.000	0.000	0.000
377	C	403	GLU	-1	-0.863	-0.937	28.924	-0.206	-0.206	0.000	0.000	0.000	0.000
378	C	404	GLU	-1	-0.997	-1.014	29.963	-0.207	-0.207	0.000	0.000	0.000	0.000
379	C	405	LYS	1	0.954	0.980	27.747	0.193	0.193	0.000	0.000	0.000	0.000
380	C	406	LYS	1	0.906	0.969	24.625	0.300	0.300	0.000	0.000	0.000	0.000
381	C	407	GLU	-1	-0.907	-0.946	22.630	-0.279	-0.279	0.000	0.000	0.000	0.000
382	C	408	LEU	0	-0.026	-0.023	17.151	0.004	0.004	0.000	0.000	0.000	0.000
383	C	409	THR	0	0.057	0.023	16.635	0.021	0.021	0.000	0.000	0.000	0.000
384	C	410	ARG	1	0.911	0.957	17.172	0.230	0.230	0.000	0.000	0.000	0.000
385	C	411	GLU	-1	-0.923	-0.952	13.132	-0.587	-0.587	0.000	0.000	0.000	0.000
386	C	412	ASN	0	-0.061	-0.040	11.583	0.033	0.033	0.000	0.000	0.000	0.000
387	C	413	ARG	1	0.905	0.966	7.809	0.613	0.613	0.000	0.000	0.000	0.000
388	C	414	ALA	0	0.043	0.024	7.643	0.075	0.075	0.000	0.000	0.000	0.000
389	C	415	HIS	0	0.036	0.015	9.599	0.141	0.141	0.000	0.000	0.000	0.000
390	C	416	ARG	1	0.868	0.922	6.948	1.792	1.792	0.000	0.000	0.000	0.000
391	C	417	MET	0	-0.044	-0.003	12.940	0.161	0.161	0.000	0.000	0.000	0.000
392	C	418	ALA	0	0.033	0.023	15.676	-0.105	-0.105	0.000	0.000	0.000	0.000
393	C	419	LEU	0	-0.021	0.004	18.101	0.049	0.049	0.000	0.000	0.000	0.000
394	C	420	SER	0	0.003	0.010	20.820	-0.035	-0.035	0.000	0.000	0.000	0.000
395	C	421	SER	0	-0.030	0.001	23.827	0.027	0.027	0.000	0.000	0.000	0.000
396	C	422	PHE	0	0.024	0.000	25.777	-0.009	-0.009	0.000	0.000	0.000	0.000
397	C	423	GLY	0	-0.034	-0.013	29.414	0.014	0.014	0.000	0.000	0.000	0.000
398	C	424	LEU	0	0.056	0.004	31.813	0.008	0.008	0.000	0.000	0.000	0.000
399	C	425	GLY	0	-0.048	-0.015	34.480	0.009	0.009	0.000	0.000	0.000	0.000
400	C	426	GLY	0	0.084	0.062	33.048	0.011	0.011	0.000	0.000	0.000	0.000
401	C	427	THR	0	-0.068	-0.044	28.177	-0.008	-0.008	0.000	0.000	0.000	0.000
402	C	428	ASN	0	-0.060	-0.032	26.738	0.005	0.005	0.000	0.000	0.000	0.000
403	C	429	THR	0	-0.073	-0.105	22.780	-0.014	-0.014	0.000	0.000	0.000	0.000
404	C	430	HIS	0	0.038	0.010	19.072	-0.007	-0.007	0.000	0.000	0.000	0.000
405	C	431	ALA	0	0.012	-0.006	16.926	-0.037	-0.037	0.000	0.000	0.000	0.000
406	C	432	ILE	0	0.032	0.036	12.540	0.055	0.055	0.000	0.000	0.000	0.000
407	C	433	PHE	0	-0.030	-0.027	12.618	-0.107	-0.107	0.000	0.000	0.000	0.000
408	C	434	GLU	-1	-0.852	-0.947	5.824	-3.825	-3.825	0.000	0.000	0.000	0.000
409	C	435	GLN	0	0.052	0.027	10.029	0.057	0.057	0.000	0.000	0.000	0.000
410	C	436	TYR	0	0.041	0.020	6.481	-0.464	-0.464	0.000	0.000	0.000	0.000
411	C	437	PRO	0	-0.049	-0.011	6.589	0.447	0.447	0.000	0.000	0.000	0.000
412	C	438	ASP	-1	-0.951	-0.979	7.670	-0.744	-0.744	0.000	0.000	0.000	0.000
413	C	446	ALA	0	0.047	0.019	26.379	0.005	0.005	0.000	0.000	0.000	0.000
414	C	447	GLY	0	-0.044	-0.023	27.994	-0.003	-0.003	0.000	0.000	0.000	0.000
415	C	448	PRO	0	-0.033	-0.003	31.644	-0.008	-0.008	0.000	0.000	0.000	0.000
416	C	449	PHE	0	0.038	0.010	28.097	0.000	0.000	0.000	0.000	0.000	0.000
417	C	450	ILE	0	-0.017	-0.024	31.530	0.001	0.001	0.000	0.000	0.000	0.000
418	C	451	ILE	0	0.027	0.011	31.100	-0.006	-0.006	0.000	0.000	0.000	0.000
419	C	452	PRO	0	-0.024	-0.009	32.079	0.004	0.004	0.000	0.000	0.000	0.000
420	C	453	LEU	0	0.018	0.022	33.937	-0.011	-0.011	0.000	0.000	0.000	0.000
421	C	454	SER	0	-0.007	-0.016	36.139	0.010	0.010	0.000	0.000	0.000	0.000
422	C	455	ALA	0	-0.012	-0.004	37.285	-0.010	-0.010	0.000	0.000	0.000	0.000
423	C	456	ARG	1	0.967	0.995	37.434	0.142	0.142	0.000	0.000	0.000	0.000
424	C	457	LYS	1	0.959	0.985	42.116	0.107	0.107	0.000	0.000	0.000	0.000
425	C	458	LYS	1	1.033	0.997	43.376	0.065	0.065	0.000	0.000	0.000	0.000
426	C	459	ASP	-1	-0.862	-0.931	44.679	-0.105	-0.105	0.000	0.000	0.000	0.000
427	C	460	ARG	1	0.838	0.909	40.551	0.129	0.129	0.000	0.000	0.000	0.000
428	C	461	LEU	0	0.045	0.027	39.030	-0.007	-0.007	0.000	0.000	0.000	0.000
429	C	462	LYS	1	0.871	0.950	40.430	0.078	0.078	0.000	0.000	0.000	0.000
430	C	463	GLU	-1	-0.905	-0.953	40.552	-0.128	-0.128	0.000	0.000	0.000	0.000
431	C	464	TYR	0	0.018	0.004	32.095	-0.009	-0.009	0.000	0.000	0.000	0.000
432	C	465	ALA	0	0.010	0.007	36.339	-0.006	-0.006	0.000	0.000	0.000	0.000
433	C	466	LYS	1	0.941	0.980	37.583	0.111	0.111	0.000	0.000	0.000	0.000
434	C	467	GLN	0	0.032	0.016	34.147	0.000	0.000	0.000	0.000	0.000	0.000
435	C	468	LEU	0	-0.001	0.013	31.639	-0.009	-0.009	0.000	0.000	0.000	0.000
436	C	469	LEU	0	-0.007	-0.025	33.406	-0.002	-0.002	0.000	0.000	0.000	0.000
437	C	470	ALA	0	-0.044	-0.025	35.382	0.001	0.001	0.000	0.000	0.000	0.000
438	C	471	PHE	0	0.016	-0.011	26.168	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	472	LEU	0	-0.030	-0.020	30.325	-0.003	-0.003	0.000	0.000	0.000	0.000
440	C	473	GLU	-1	-0.927	-0.956	32.155	-0.109	-0.109	0.000	0.000	0.000	0.000
441	C	474	ARG	1	0.858	0.935	30.363	0.177	0.177	0.000	0.000	0.000	0.000
442	C	475	LYS	1	0.963	0.983	24.665	0.242	0.242	0.000	0.000	0.000	0.000
443	C	476	THR	0	-0.037	-0.025	29.225	0.006	0.006	0.000	0.000	0.000	0.000
444	C	477	ASP	-1	-0.880	-0.842	25.579	-0.123	-0.123	0.000	0.000	0.000	0.000
445	C	478	THR	0	-0.070	-0.106	24.276	-0.023	-0.023	0.000	0.000	0.000	0.000
446	C	479	ASP	-1	-0.829	-0.928	22.826	-0.073	-0.073	0.000	0.000	0.000	0.000
447	C	480	LEU	0	-0.007	-0.011	24.771	-0.012	-0.012	0.000	0.000	0.000	0.000
448	C	481	ALA	0	-0.006	0.011	23.512	0.006	0.006	0.000	0.000	0.000	0.000
449	C	482	ASP	-1	-0.757	-0.888	20.452	-0.148	-0.148	0.000	0.000	0.000	0.000
450	C	483	LEU	0	-0.052	-0.018	23.237	-0.009	-0.009	0.000	0.000	0.000	0.000
451	C	484	ALA	0	-0.010	-0.023	26.213	-0.002	-0.002	0.000	0.000	0.000	0.000
452	C	485	TYR	0	-0.055	-0.040	21.063	0.012	0.012	0.000	0.000	0.000	0.000
453	C	486	THR	0	0.033	0.009	23.494	-0.006	-0.006	0.000	0.000	0.000	0.000
454	C	487	PHE	0	0.013	0.019	25.249	-0.008	-0.008	0.000	0.000	0.000	0.000
455	C	488	GLN	0	-0.060	-0.021	28.368	0.012	0.012	0.000	0.000	0.000	0.000
456	C	489	VAL	0	-0.051	-0.014	24.216	0.007	0.007	0.000	0.000	0.000	0.000
457	C	490	GLY	0	0.039	0.014	25.801	-0.012	-0.012	0.000	0.000	0.000	0.000
458	C	491	ARG	1	0.820	0.886	26.468	0.215	0.215	0.000	0.000	0.000	0.000
459	C	492	GLU	-1	-0.907	-0.942	30.186	-0.133	-0.133	0.000	0.000	0.000	0.000
460	C	493	ALA	0	-0.031	-0.009	33.118	0.002	0.002	0.000	0.000	0.000	0.000
461	C	494	MET	0	-0.046	-0.029	35.200	0.005	0.005	0.000	0.000	0.000	0.000
462	C	495	GLU	-1	-0.831	-0.928	38.827	-0.102	-0.102	0.000	0.000	0.000	0.000
463	C	496	GLU	-1	-0.911	-0.932	42.116	-0.071	-0.071	0.000	0.000	0.000	0.000
464	C	497	ARG	1	0.820	0.896	39.547	0.070	0.070	0.000	0.000	0.000	0.000
465	C	498	ALA	0	-0.032	-0.022	39.502	0.005	0.005	0.000	0.000	0.000	0.000
466	C	499	ALA	0	0.015	0.025	37.592	-0.006	-0.006	0.000	0.000	0.000	0.000
467	C	500	PHE	0	-0.023	-0.024	36.478	0.006	0.006	0.000	0.000	0.000	0.000
468	C	501	ILE	0	-0.032	-0.015	36.104	0.000	0.000	0.000	0.000	0.000	0.000
469	C	502	THR	0	0.008	-0.011	34.099	0.003	0.003	0.000	0.000	0.000	0.000
470	C	503	SER	0	0.027	0.007	34.917	0.001	0.001	0.000	0.000	0.000	0.000
471	C	504	GLY	0	0.081	0.036	33.030	0.004	0.004	0.000	0.000	0.000	0.000
472	C	505	THR	0	0.077	0.024	30.327	0.000	0.000	0.000	0.000	0.000	0.000
473	C	506	ALA	0	-0.002	-0.006	33.181	-0.006	-0.006	0.000	0.000	0.000	0.000
474	C	507	GLU	-1	-0.889	-0.926	36.343	-0.042	-0.042	0.000	0.000	0.000	0.000
475	C	508	LEU	0	-0.038	-0.006	32.973	0.003	0.003	0.000	0.000	0.000	0.000
476	C	509	LYS	1	0.964	0.983	34.983	0.100	0.100	0.000	0.000	0.000	0.000
477	C	510	ARG	1	0.904	0.930	37.905	0.049	0.049	0.000	0.000	0.000	0.000
478	C	511	GLN	0	0.028	0.033	38.789	0.007	0.007	0.000	0.000	0.000	0.000
479	C	512	LEU	0	0.000	0.000	35.633	0.000	0.000	0.000	0.000	0.000	0.000
480	C	513	ALA	0	0.003	0.000	40.251	-0.002	-0.002	0.000	0.000	0.000	0.000
481	C	514	ASP	-1	-0.870	-0.932	42.919	-0.059	-0.059	0.000	0.000	0.000	0.000
482	C	515	PHE	0	-0.061	-0.034	42.118	0.002	0.002	0.000	0.000	0.000	0.000
483	C	516	ILE	0	-0.028	-0.021	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
484	C	517	ASN	0	-0.052	-0.027	44.776	0.000	0.000	0.000	0.000	0.000	0.000
485	C	518	ASP	-1	-0.937	-0.987	47.569	-0.066	-0.066	0.000	0.000	0.000	0.000
486	C	519	LYS	1	0.909	0.957	48.853	0.062	0.062	0.000	0.000	0.000	0.000
487	C	520	PRO	0	-0.027	0.022	46.994	0.004	0.004	0.000	0.000	0.000	0.000
488	C	521	ALA	0	0.021	0.003	49.689	0.000	0.000	0.000	0.000	0.000	0.000
489	C	522	VAL	0	-0.032	-0.027	46.007	0.002	0.002	0.000	0.000	0.000	0.000
490	C	523	THR	0	0.104	0.043	44.623	-0.002	-0.002	0.000	0.000	0.000	0.000
491	C	524	GLY	0	-0.011	0.015	41.757	-0.002	-0.002	0.000	0.000	0.000	0.000
492	C	525	CYS	0	-0.104	-0.068	40.801	-0.001	-0.001	0.000	0.000	0.000	0.000
493	C	526	PHE	0	0.021	0.025	41.111	0.004	0.004	0.000	0.000	0.000	0.000
494	C	527	ARG	1	0.911	0.947	42.731	0.053	0.053	0.000	0.000	0.000	0.000
495	C	528	GLY	0	-0.011	-0.005	44.820	0.005	0.005	0.000	0.000	0.000	0.000
496	C	529	GLU	-1	-0.881	-0.928	44.818	-0.063	-0.063	0.000	0.000	0.000	0.000
497	C	530	LYS	1	1.002	1.007	42.187	0.089	0.089	0.000	0.000	0.000	0.000
498	C	531	GLN	0	-0.048	-0.067	44.902	0.000	0.000	0.000	0.000	0.000	0.000
499	C	532	GLN	0	-0.013	0.003	47.549	0.001	0.001	0.000	0.000	0.000	0.000
500	C	533	ALA	0	0.067	0.051	48.523	0.002	0.002	0.000	0.000	0.000	0.000
501	C	534	LYS	1	0.963	0.960	49.546	0.036	0.036	0.000	0.000	0.000	0.000
502	C	535	ASP	-1	-0.904	-0.981	48.799	-0.024	-0.024	0.000	0.000	0.000	0.000
503	C	536	ILE	0	0.023	0.018	44.020	0.000	0.000	0.000	0.000	0.000	0.000
504	C	537	ALA	0	-0.022	0.027	45.915	0.001	0.001	0.000	0.000	0.000	0.000
505	C	538	TRP	0	-0.042	-0.040	46.943	0.003	0.003	0.000	0.000	0.000	0.000
506	C	539	LEU	0	-0.016	0.032	47.014	0.003	0.003	0.000	0.000	0.000	0.000
507	C	540	SER	0	-0.145	-0.092	43.354	-0.001	-0.001	0.000	0.000	0.000	0.000
508	C	541	ASP	-1	-0.929	-0.984	38.847	-0.020	-0.020	0.000	0.000	0.000	0.000
509	C	542	ASP	-1	-0.904	-0.942	42.183	-0.022	-0.022	0.000	0.000	0.000	0.000
510	C	543	ASP	-1	-0.981	-0.986	39.036	0.002	0.002	0.000	0.000	0.000	0.000
511	C	544	ASP	-1	-0.879	-0.943	41.456	0.007	0.007	0.000	0.000	0.000	0.000
512	C	545	SER	0	-0.023	-0.021	38.602	0.002	0.002	0.000	0.000	0.000	0.000
513	C	546	ALA	0	-0.016	-0.046	39.280	0.002	0.002	0.000	0.000	0.000	0.000
514	C	547	GLU	-1	-0.834	-0.916	38.535	0.051	0.051	0.000	0.000	0.000	0.000
515	C	548	LEU	0	-0.161	-0.112	40.610	0.002	0.002	0.000	0.000	0.000	0.000
516	C	549	ILE	0	0.083	0.098	37.017	0.000	0.000	0.000	0.000	0.000	0.000
517	C	550	GLU	-1	-0.820	-0.889	35.296	0.054	0.054	0.000	0.000	0.000	0.000
518	C	551	LYS	1	0.830	0.907	36.581	-0.026	-0.026	0.000	0.000	0.000	0.000
519	C	552	TRP	0	-0.042	-0.049	37.634	0.004	0.004	0.000	0.000	0.000	0.000
520	C	553	LEU	0	0.067	0.061	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
521	C	554	ALA	0	-0.049	-0.012	33.724	0.006	0.006	0.000	0.000	0.000	0.000
522	C	555	LYS	1	0.863	0.926	34.734	-0.030	-0.030	0.000	0.000	0.000	0.000
523	C	556	GLY	0	0.038	0.027	34.174	0.002	0.002	0.000	0.000	0.000	0.000
524	C	557	LYS	1	0.814	0.941	34.888	-0.014	-0.014	0.000	0.000	0.000	0.000
525	C	558	GLY	0	0.098	0.027	36.718	-0.002	-0.002	0.000	0.000	0.000	0.000
526	C	559	PRO	0	0.051	0.044	37.488	-0.003	-0.003	0.000	0.000	0.000	0.000
527	C	560	LYS	1	0.962	0.950	40.561	0.004	0.004	0.000	0.000	0.000	0.000
528	C	561	LEU	0	0.037	0.031	34.902	-0.001	-0.001	0.000	0.000	0.000	0.000
529	C	562	CYS	0	-0.014	-0.007	38.295	-0.006	-0.006	0.000	0.000	0.000	0.000
530	C	563	GLU	-1	-0.978	-0.965	39.670	-0.034	-0.034	0.000	0.000	0.000	0.000
531	C	564	MET	0	0.035	0.009	41.358	-0.002	-0.002	0.000	0.000	0.000	0.000
532	C	565	TRP	0	0.033	0.026	35.632	-0.001	-0.001	0.000	0.000	0.000	0.000
533	C	566	SER	0	-0.100	-0.051	39.887	-0.007	-0.007	0.000	0.000	0.000	0.000
534	C	567	LYS	1	0.843	0.941	42.289	0.045	0.045	0.000	0.000	0.000	0.000
535	C	568	GLY	0	0.035	-0.030	41.633	-0.005	-0.005	0.000	0.000	0.000	0.000
536	C	569	VAL	0	-0.045	-0.038	38.505	0.002	0.002	0.000	0.000	0.000	0.000
537	C	570	ALA	0	0.095	0.090	35.929	0.003	0.003	0.000	0.000	0.000	0.000
538	C	571	ILE	0	0.075	0.060	29.772	-0.010	-0.010	0.000	0.000	0.000	0.000
539	C	572	ASN	0	-0.040	-0.038	30.565	0.018	0.018	0.000	0.000	0.000	0.000
540	C	573	TRP	0	0.052	0.000	22.997	-0.008	-0.008	0.000	0.000	0.000	0.000
541	C	574	HIS	0	-0.028	-0.051	26.985	0.005	0.005	0.000	0.000	0.000	0.000
542	C	575	LYS	1	0.814	0.847	24.775	0.059	0.059	0.000	0.000	0.000	0.000
543	C	576	LEU	0	0.144	0.110	21.583	0.002	0.002	0.000	0.000	0.000	0.000
544	C	577	TYR	0	0.053	0.035	22.331	0.028	0.028	0.000	0.000	0.000	0.000
545	C	578	LYS	1	0.835	0.913	25.089	-0.053	-0.053	0.000	0.000	0.000	0.000
546	C	579	ASP	-1	-0.912	-0.967	21.030	0.251	0.251	0.000	0.000	0.000	0.000
547	C	580	LYS	1	0.922	0.974	19.211	-0.249	-0.249	0.000	0.000	0.000	0.000
548	C	581	HIS	0	-0.043	0.028	18.778	0.019	0.019	0.000	0.000	0.000	0.000
549	C	582	PRO	0	-0.070	-0.014	19.313	0.012	0.012	0.000	0.000	0.000	0.000
550	C	583	LYS	1	0.932	0.972	14.036	0.043	0.043	0.000	0.000	0.000	0.000
551	C	584	ARG	1	0.911	0.952	18.387	0.247	0.247	0.000	0.000	0.000	0.000
552	C	585	ILE	0	0.031	0.003	18.871	-0.037	-0.037	0.000	0.000	0.000	0.000
553	C	586	SER	0	-0.020	0.011	21.258	0.022	0.022	0.000	0.000	0.000	0.000
554	C	587	LEU	0	-0.033	-0.015	22.843	0.024	0.024	0.000	0.000	0.000	0.000
555	C	588	PRO	0	-0.006	-0.005	26.530	-0.011	-0.011	0.000	0.000	0.000	0.000
556	C	589	VAL	0	0.026	0.028	27.999	0.007	0.007	0.000	0.000	0.000	0.000
557	C	590	TYR	0	-0.010	-0.013	30.786	0.020	0.020	0.000	0.000	0.000	0.000
558	C	591	PRO	0	-0.046	0.002	34.108	-0.009	-0.009	0.000	0.000	0.000	0.000
559	C	592	PHE	0	0.006	-0.022	34.077	0.011	0.011	0.000	0.000	0.000	0.000
560	C	593	ALA	0	-0.024	0.003	38.726	0.002	0.002	0.000	0.000	0.000	0.000
561	C	594	LYS	1	0.937	0.956	41.558	0.142	0.142	0.000	0.000	0.000	0.000
562	C	595	GLU	-1	-0.857	-0.933	43.050	-0.117	-0.117	0.000	0.000	0.000	0.000
563	C	596	PRO	0	0.002	0.002	45.262	-0.006	-0.006	0.000	0.000	0.000	0.000
564	C	597	TYR	0	-0.066	-0.038	46.000	0.009	0.009	0.000	0.000	0.000	0.000
565	C	598	TRP	0	0.012	-0.027	44.133	-0.010	-0.010	0.000	0.000	0.000	0.000
566	C	599	PRO	0	0.044	0.042	48.765	0.006	0.006	0.000	0.000	0.000	0.000
567	C	600	LYS	1	0.968	0.997	51.918	0.103	0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:TYR)