FMO DATABASE

FMODB ID: 59K6Z

Calculation Name: 2ECE-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ECE

Chain ID: A

ChEMBL ID:

UniProt ID: Q976Y0

Base Structure: X-ray

Registration Date: 2021-09-06

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	454
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9545585.394657
FMO2-HF: Nuclear repulsion	9365066.770011
FMO2-HF: Total energy	-180518.624647
FMO2-MP2: Total energy	-181050.553107

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:7:ACE )

Summations of interaction energy for fragment #1(A:7: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.
-0.651	0.683	-0.008	-0.631	-0.695	-0.002

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.007

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	9	ASP	-1	-0.725	-0.817	3.810	-0.400	0.934	-0.008	-0.631	-0.695	-0.002
4	A	10	PRO	0	0.000	-0.006	7.113	0.018	0.018	0.000	0.000	0.000	0.000
5	A	11	THR	0	-0.047	-0.035	8.994	0.114	0.114	0.000	0.000	0.000	0.000
6	A	12	PHE	0	-0.052	0.008	8.855	0.021	0.021	0.000	0.000	0.000	0.000
7	A	13	TYR	0	0.001	-0.053	11.079	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	14	PRO	0	0.007	-0.005	12.035	0.015	0.015	0.000	0.000	0.000	0.000
9	A	15	SER	0	0.081	0.033	14.470	0.022	0.022	0.000	0.000	0.000	0.000
10	A	16	PRO	0	0.090	0.044	17.963	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.983	0.998	20.325	0.123	0.123	0.000	0.000	0.000	0.000
12	A	18	MET	0	-0.057	-0.042	15.078	0.021	0.021	0.000	0.000	0.000	0.000
13	A	19	ALA	0	0.055	0.030	16.832	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.065	-0.019	17.865	0.015	0.015	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.864	0.934	18.388	0.105	0.105	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.027	0.038	15.422	0.010	0.010	0.000	0.000	0.000	0.000
17	A	23	PRO	0	-0.014	-0.012	15.601	0.017	0.017	0.000	0.000	0.000	0.000
18	A	24	PRO	0	0.004	0.010	18.446	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.727	-0.808	20.305	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	26	ASP	-1	-0.856	-0.928	20.218	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.063	-0.049	21.042	0.011	0.011	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.021	0.016	23.487	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	29	TYR	0	-0.055	-0.032	20.282	0.003	0.003	0.000	0.000	0.000	0.000
24	A	30	VAL	0	0.023	-0.007	25.825	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.022	0.029	29.268	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	CYS	0	-0.049	-0.021	30.825	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.021	-0.009	34.198	0.000	0.000	0.000	0.000	0.000	0.000
28	A	34	TYR	0	0.043	0.016	37.185	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	THR	0	0.013	0.037	38.835	0.003	0.003	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.011	-0.004	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.052	-0.057	42.637	0.002	0.002	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.001	0.009	45.485	0.002	0.002	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.040	-0.016	43.591	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.004	-0.004	43.960	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.918	0.953	40.120	0.026	0.026	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.049	0.041	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.738	-0.858	34.813	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	44	PHE	0	-0.012	-0.026	32.079	0.002	0.002	0.000	0.000	0.000	0.000
39	A	45	ILE	0	0.035	0.035	25.982	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.036	-0.019	29.399	0.005	0.005	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.004	0.005	24.947	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	48	VAL	0	0.000	-0.007	27.503	0.008	0.008	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.779	-0.847	26.859	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.018	-0.004	25.649	0.004	0.004	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.028	0.022	23.965	0.002	0.002	0.000	0.000	0.000	0.000
46	A	52	PRO	0	-0.018	-0.031	27.190	0.005	0.005	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.906	0.952	26.763	0.012	0.012	0.000	0.000	0.000	0.000
48	A	54	SER	0	-0.054	-0.035	27.411	0.007	0.007	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.890	-0.948	29.317	0.000	0.000	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.124	-0.081	29.339	0.001	0.001	0.000	0.000	0.000	0.000
51	A	57	TYR	0	0.020	0.017	30.128	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	58	SER	0	0.003	-0.005	31.191	0.001	0.001	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.940	0.985	31.952	0.018	0.018	0.000	0.000	0.000	0.000
54	A	60	ILE	0	-0.014	-0.001	31.148	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.062	-0.047	27.136	0.004	0.004	0.000	0.000	0.000	0.000
56	A	62	HIS	0	0.038	0.026	27.052	0.005	0.005	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.950	0.980	29.794	0.027	0.027	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.011	0.003	26.029	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.957	-0.994	29.353	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.026	-0.009	29.863	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	PRO	0	-0.035	-0.015	31.937	0.003	0.003	0.000	0.000	0.000	0.000
62	A	68	TYR	0	-0.046	-0.028	34.035	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.011	-0.012	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	70	ASN	0	-0.027	-0.018	39.573	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.720	-0.789	34.474	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.748	-0.844	36.464	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.034	-0.009	30.596	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	74	HIS	0	0.037	0.008	32.148	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	HIS	1	0.806	0.882	29.280	0.083	0.083	0.000	0.000	0.000	0.000
70	A	76	PHE	0	-0.009	-0.007	24.103	0.002	0.002	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.039	0.029	22.905	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	78	TRP	0	0.013	0.014	17.196	0.000	0.000	0.000	0.000	0.000	0.000
73	A	79	ASN	0	0.049	0.030	13.995	0.010	0.010	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.009	0.002	13.304	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	145	CYS	0	-0.006	0.009	14.370	0.026	0.026	0.000	0.000	0.000	0.000
76	A	82	SER	0	0.050	0.014	13.323	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.037	-0.004	14.068	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.030	0.007	11.280	0.018	0.018	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.058	-0.027	8.711	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	460	CYS	0	-0.042	-0.014	11.975	0.094	0.094	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.025	0.020	14.117	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	88	ASN	0	-0.006	-0.006	15.170	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	89	GLY	0	-0.038	-0.009	13.435	0.026	0.026	0.000	0.000	0.000	0.000
84	A	90	LYS	1	0.857	0.928	12.799	0.212	0.212	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.029	-0.010	9.475	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	92	ASN	0	-0.035	-0.032	7.447	0.034	0.034	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.036	0.051	8.748	0.128	0.128	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.892	-0.973	8.573	-0.515	-0.515	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.754	0.841	10.271	0.450	0.450	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.763	0.866	12.801	0.148	0.148	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.014	0.003	14.641	0.039	0.039	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.023	0.002	18.127	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.003	-0.009	20.165	0.010	0.010	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.017	-0.020	23.326	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	PRO	0	0.030	0.019	26.891	0.006	0.006	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.001	0.013	29.889	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.037	-0.018	33.572	0.000	0.000	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.839	0.913	35.582	0.043	0.043	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.033	-0.033	35.243	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	SER	0	-0.011	-0.005	34.350	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.839	0.941	31.566	0.045	0.045	0.000	0.000	0.000	0.000
102	A	108	ILE	0	0.010	0.005	26.213	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	109	TYR	0	-0.045	-0.071	27.137	0.005	0.005	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.013	0.007	20.902	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	111	ILE	0	0.000	-0.019	22.571	0.011	0.011	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.747	-0.846	17.168	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.038	-0.035	17.031	0.012	0.012	0.000	0.000	0.000	0.000
108	A	114	LYS	1	0.908	0.974	11.012	0.211	0.211	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.007	-0.017	15.770	0.004	0.004	0.000	0.000	0.000	0.000
110	A	116	ASN	0	0.046	0.010	16.802	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.042	0.032	17.095	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.889	0.941	19.757	0.019	0.019	0.000	0.000	0.000	0.000
113	A	119	GLU	-1	-0.996	-0.992	22.582	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.001	0.007	21.870	0.001	0.001	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.939	0.968	22.373	0.029	0.029	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.011	0.009	23.132	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.048	-0.021	20.483	0.007	0.007	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.817	0.901	23.614	0.081	0.081	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.000	0.002	25.513	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	126	ILE	0	-0.011	0.017	25.579	0.003	0.003	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.774	-0.908	29.622	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	128	PRO	0	0.018	0.001	33.392	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	129	GLU	-1	-0.791	-0.914	35.561	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.968	-0.961	31.300	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	131	VAL	0	-0.013	-0.014	30.795	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.868	0.945	33.165	0.043	0.043	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.928	0.983	35.324	0.045	0.045	0.000	0.000	0.000	0.000
128	A	134	VAL	0	-0.040	-0.006	30.827	0.001	0.001	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.043	-0.031	32.169	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.035	0.034	34.053	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.085	-0.050	33.556	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.024	-0.035	36.309	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.797	0.876	36.815	0.045	0.045	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.007	-0.002	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	141	HIS	1	0.858	0.923	32.442	0.080	0.080	0.000	0.000	0.000	0.000
136	A	142	THR	0	-0.056	-0.046	27.626	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	VAL	0	0.034	0.033	23.131	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	HIS	1	0.860	0.941	22.985	0.146	0.146	0.000	0.000	0.000	0.000
139	A	146	GLY	0	0.059	0.027	19.236	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	147	PRO	0	-0.019	-0.009	16.051	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	148	ASP	-1	-0.859	-0.928	16.209	-0.231	-0.231	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.031	0.014	18.891	0.012	0.012	0.000	0.000	0.000	0.000
143	A	150	ILE	0	0.005	0.020	19.023	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.028	-0.027	21.746	0.024	0.024	0.000	0.000	0.000	0.000
145	A	152	ILE	0	0.034	-0.011	25.156	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	153	SER	0	-0.018	0.000	27.997	0.004	0.004	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.017	-0.009	31.473	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.028	-0.009	34.644	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.036	0.001	38.168	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	ASN	0	0.037	0.031	38.737	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.885	-0.952	40.231	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.968	-0.982	41.322	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	160	GLY	0	-0.032	-0.010	43.126	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.836	-0.892	44.094	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.016	0.014	42.412	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	163	PRO	0	-0.079	-0.053	40.411	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.056	0.047	38.531	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	GLY	0	-0.064	-0.055	35.311	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	ILE	0	-0.028	-0.014	28.774	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	167	LEU	0	0.013	0.015	28.612	0.003	0.003	0.000	0.000	0.000	0.000
161	A	168	MET	0	-0.014	-0.006	24.486	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.009	0.005	23.155	0.011	0.011	0.000	0.000	0.000	0.000
163	A	170	ASP	-1	-0.826	-0.918	20.365	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	171	HIS	0	-0.041	-0.034	16.108	0.010	0.010	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.098	-0.043	13.067	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	173	SER	0	0.005	0.008	17.767	0.012	0.012	0.000	0.000	0.000	0.000
167	A	174	PHE	0	0.014	-0.003	17.010	0.011	0.011	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.839	-0.924	22.186	-0.062	-0.062	0.000	0.000	0.000	0.000
169	A	176	PRO	0	0.021	-0.005	25.278	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.046	-0.013	23.611	0.004	0.004	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.043	0.007	27.987	0.008	0.008	0.000	0.000	0.000	0.000
172	A	179	LYS	1	0.832	0.915	30.179	0.055	0.055	0.000	0.000	0.000	0.000
173	A	180	TRP	0	0.021	0.012	27.627	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	GLU	-1	-0.778	-0.859	30.632	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	182	ILE	0	-0.073	-0.014	32.641	0.003	0.003	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.917	-0.968	35.250	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	184	ARG	1	0.854	0.920	37.211	0.061	0.061	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.018	0.022	38.831	0.001	0.001	0.000	0.000	0.000	0.000
179	A	186	ASP	-1	-0.853	-0.915	42.037	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	187	GLN	0	-0.012	0.002	38.098	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	TYR	0	0.015	0.004	41.328	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.060	0.025	41.285	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	ALA	0	0.012	0.013	36.014	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	191	TYR	0	-0.018	-0.019	35.511	0.004	0.004	0.000	0.000	0.000	0.000
185	A	192	ASP	-1	-0.768	-0.829	30.766	-0.105	-0.105	0.000	0.000	0.000	0.000
186	A	193	PHE	0	-0.022	-0.037	26.144	0.003	0.003	0.000	0.000	0.000	0.000
187	A	194	TRP	0	-0.020	0.001	22.818	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	TRP	0	-0.005	-0.016	21.398	0.011	0.011	0.000	0.000	0.000	0.000
189	A	196	ASN	0	0.031	0.051	25.262	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.001	-0.027	19.392	0.002	0.002	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.017	0.010	21.173	0.003	0.003	0.000	0.000	0.000	0.000
192	A	199	ASN	0	-0.039	-0.029	23.430	0.015	0.015	0.000	0.000	0.000	0.000
193	A	200	GLU	-1	-0.952	-0.961	24.959	-0.126	-0.126	0.000	0.000	0.000	0.000
194	A	201	VAL	0	0.010	0.023	26.876	0.010	0.010	0.000	0.000	0.000	0.000
195	A	202	LEU	0	-0.053	-0.020	27.549	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	203	VAL	0	0.001	0.002	29.700	0.009	0.009	0.000	0.000	0.000	0.000
197	A	204	SER	0	0.055	0.013	31.599	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.039	-0.034	34.112	0.003	0.003	0.000	0.000	0.000	0.000
199	A	206	GLU	-1	-0.828	-0.907	36.962	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	207	TRP	0	0.008	0.014	39.617	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.047	-0.006	41.437	0.003	0.003	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.003	0.022	41.997	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	210	PRO	0	0.003	-0.002	40.646	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	ASN	0	-0.017	-0.033	43.199	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	THR	0	-0.125	-0.045	46.038	0.002	0.002	0.000	0.000	0.000	0.000
206	A	213	ILE	0	-0.023	-0.003	41.614	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.790	-0.875	42.052	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.898	-0.945	45.108	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	216	GLY	0	-0.086	-0.047	47.336	0.002	0.002	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.033	-0.022	47.923	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.985	1.001	49.457	0.032	0.032	0.000	0.000	0.000	0.000
212	A	219	LEU	0	0.042	0.013	52.389	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	GLU	-1	-0.890	-0.947	54.105	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	221	HIS	0	-0.030	-0.040	50.901	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.026	-0.003	49.028	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	223	LYS	1	0.933	0.968	50.579	0.030	0.030	0.000	0.000	0.000	0.000
217	A	224	ASP	-1	-0.855	-0.941	52.042	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.922	0.966	49.116	0.032	0.032	0.000	0.000	0.000	0.000
219	A	226	TYR	0	0.003	0.006	44.990	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	227	GLY	0	0.024	0.018	44.011	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	ASN	0	-0.036	-0.029	43.807	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	229	ARG	1	0.857	0.929	42.237	0.051	0.051	0.000	0.000	0.000	0.000
223	A	230	ILE	0	-0.009	0.018	35.280	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	231	HIS	0	-0.071	-0.064	36.712	0.002	0.002	0.000	0.000	0.000	0.000
225	A	232	PHE	0	0.023	-0.004	34.504	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	233	TRP	0	0.006	-0.024	32.049	0.005	0.005	0.000	0.000	0.000	0.000
227	A	234	ASP	-1	-0.855	-0.910	30.624	-0.101	-0.101	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.005	-0.038	24.292	0.001	0.001	0.000	0.000	0.000	0.000
229	A	236	ARG	1	0.992	1.007	26.610	0.106	0.106	0.000	0.000	0.000	0.000
230	A	237	LYS	1	0.819	0.896	27.865	0.081	0.081	0.000	0.000	0.000	0.000
231	A	238	ARG	1	0.874	0.944	28.440	0.102	0.102	0.000	0.000	0.000	0.000
232	A	239	LYS	1	0.964	0.978	31.643	0.076	0.076	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.876	0.950	34.825	0.056	0.056	0.000	0.000	0.000	0.000
234	A	241	ILE	0	-0.075	-0.047	35.405	0.004	0.004	0.000	0.000	0.000	0.000
235	A	242	HIS	0	0.002	0.003	38.234	0.004	0.004	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.015	0.002	39.011	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.020	0.002	40.304	0.003	0.003	0.000	0.000	0.000	0.000
238	A	245	THR	0	0.038	0.015	42.617	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.001	-0.002	40.100	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	GLY	0	0.059	0.038	44.700	0.001	0.001	0.000	0.000	0.000	0.000
241	A	248	GLU	-1	-0.941	-0.975	48.383	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.913	-0.954	50.941	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	250	ASN	0	-0.064	-0.034	46.592	0.002	0.002	0.000	0.000	0.000	0.000
244	A	251	ARG	1	0.771	0.872	46.540	0.039	0.039	0.000	0.000	0.000	0.000
245	A	252	MET	0	-0.033	-0.005	42.680	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	ALA	0	0.075	0.038	39.862	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	LEU	0	0.005	-0.016	37.323	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	GLU	-1	-0.781	-0.878	32.272	-0.090	-0.090	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.032	-0.006	31.767	0.003	0.003	0.000	0.000	0.000	0.000
250	A	257	ARG	1	0.801	0.889	29.222	0.089	0.089	0.000	0.000	0.000	0.000
251	A	258	PRO	0	-0.004	0.003	27.324	0.007	0.007	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.020	0.000	28.270	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	260	HIS	1	0.791	0.876	23.510	0.126	0.126	0.000	0.000	0.000	0.000
254	A	261	ASP	-1	-0.826	-0.891	23.526	-0.146	-0.146	0.000	0.000	0.000	0.000
255	A	262	PRO	0	0.032	0.016	21.607	0.010	0.010	0.000	0.000	0.000	0.000
256	A	263	THR	0	-0.097	-0.068	24.741	0.011	0.011	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.901	0.956	27.212	0.109	0.109	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.020	-0.006	29.317	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	266	MET	0	0.003	-0.010	31.165	0.008	0.008	0.000	0.000	0.000	0.000
260	A	267	GLY	0	0.019	0.019	31.160	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	268	PHE	0	-0.008	0.005	32.864	0.007	0.007	0.000	0.000	0.000	0.000
262	A	269	ILE	0	0.019	0.005	34.348	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	270	ASN	0	-0.028	-0.012	36.861	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	MET	0	-0.063	0.020	39.499	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	272	VAL	0	0.021	-0.005	41.856	0.002	0.002	0.000	0.000	0.000	0.000
266	A	273	VAL	0	-0.005	0.025	44.068	0.002	0.002	0.000	0.000	0.000	0.000
267	A	274	SER	0	0.045	0.049	47.817	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	LEU	0	-0.033	-0.041	50.532	0.001	0.001	0.000	0.000	0.000	0.000
269	A	276	LYS	1	0.919	0.968	53.469	0.031	0.031	0.000	0.000	0.000	0.000
270	A	277	ASP	-1	-0.872	-0.956	53.165	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	278	LEU	0	-0.038	-0.017	51.830	0.000	0.000	0.000	0.000	0.000	0.000
272	A	279	SER	0	-0.017	0.001	49.849	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	280	SER	0	0.009	-0.026	44.363	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	281	SER	0	0.003	-0.007	44.544	0.001	0.001	0.000	0.000	0.000	0.000
275	A	282	ILE	0	-0.027	-0.003	38.637	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	283	TRP	0	-0.004	-0.024	39.996	0.003	0.003	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.001	0.006	36.148	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	285	TRP	0	0.010	-0.003	30.551	0.002	0.002	0.000	0.000	0.000	0.000
279	A	286	PHE	0	0.012	-0.021	35.563	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	287	TYR	0	-0.012	0.008	34.801	0.004	0.004	0.000	0.000	0.000	0.000
281	A	288	GLU	-1	-0.939	-0.980	36.694	-0.057	-0.057	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.895	-0.943	39.314	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	290	GLY	0	-0.061	-0.032	39.171	0.002	0.002	0.000	0.000	0.000	0.000
284	A	291	LYS	1	0.898	0.954	40.190	0.049	0.049	0.000	0.000	0.000	0.000
285	A	292	TRP	0	0.032	0.021	32.397	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	293	ASN	0	-0.060	-0.036	39.110	0.007	0.007	0.000	0.000	0.000	0.000
287	A	294	ALA	0	0.029	-0.006	39.545	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	295	GLU	-1	-0.917	-0.945	41.552	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.831	0.918	42.380	0.037	0.037	0.000	0.000	0.000	0.000
290	A	297	VAL	0	0.000	-0.002	40.090	0.002	0.002	0.000	0.000	0.000	0.000
291	A	298	ILE	0	-0.041	-0.020	40.397	0.001	0.001	0.000	0.000	0.000	0.000
292	A	299	GLU	-1	-0.849	-0.909	44.282	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	300	ILE	0	-0.070	-0.030	43.800	0.001	0.001	0.000	0.000	0.000	0.000
294	A	301	PRO	0	0.050	0.017	48.002	0.000	0.000	0.000	0.000	0.000	0.000
295	A	302	ALA	0	0.020	0.006	50.967	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	303	GLU	-1	-0.940	-0.973	52.199	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	304	PRO	0	-0.024	-0.008	54.439	0.000	0.000	0.000	0.000	0.000	0.000
298	A	305	LEU	0	0.011	-0.013	55.515	0.000	0.000	0.000	0.000	0.000	0.000
299	A	306	GLU	-1	-0.966	-0.984	58.823	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	307	GLY	0	0.011	-0.008	61.119	0.000	0.000	0.000	0.000	0.000	0.000
301	A	308	ASN	0	-0.029	-0.028	56.985	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	LEU	0	0.031	0.034	56.010	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	310	PRO	0	0.011	0.017	52.493	0.001	0.001	0.000	0.000	0.000	0.000
304	A	311	GLU	-1	-0.859	-0.962	55.482	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	312	ILE	0	-0.014	-0.001	51.557	0.000	0.000	0.000	0.000	0.000	0.000
306	A	313	LEU	0	0.004	-0.014	51.834	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	LYS	1	0.841	0.946	56.017	0.022	0.022	0.000	0.000	0.000	0.000
308	A	315	PRO	0	-0.025	-0.019	58.741	0.001	0.001	0.000	0.000	0.000	0.000
309	A	316	PHE	0	0.014	0.004	56.640	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	LYS	1	0.872	0.979	59.324	0.021	0.021	0.000	0.000	0.000	0.000
311	A	318	ALA	0	0.058	0.033	55.913	0.000	0.000	0.000	0.000	0.000	0.000
312	A	319	VAL	0	-0.029	-0.005	50.575	0.000	0.000	0.000	0.000	0.000	0.000
313	A	320	PRO	0	0.034	0.014	49.421	0.000	0.000	0.000	0.000	0.000	0.000
314	A	321	PRO	0	-0.010	-0.008	46.063	0.000	0.000	0.000	0.000	0.000	0.000
315	A	322	LEU	0	0.000	-0.003	44.981	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	323	VAL	0	0.019	0.004	40.003	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	324	THR	0	-0.013	-0.028	38.899	0.000	0.000	0.000	0.000	0.000	0.000
318	A	325	ASP	-1	-0.788	-0.905	33.348	-0.083	-0.083	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.070	-0.035	33.590	0.004	0.004	0.000	0.000	0.000	0.000
320	A	327	ASP	-1	-0.789	-0.913	28.843	-0.112	-0.112	0.000	0.000	0.000	0.000
321	A	328	ILE	0	-0.024	0.000	29.164	0.006	0.006	0.000	0.000	0.000	0.000
322	A	329	SER	0	-0.012	-0.024	27.960	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	330	LEU	0	0.011	-0.009	21.748	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	331	ASP	-1	-0.859	-0.911	25.158	-0.095	-0.095	0.000	0.000	0.000	0.000
325	A	332	ASP	-1	-0.815	-0.911	27.044	-0.114	-0.114	0.000	0.000	0.000	0.000
326	A	333	LYS	1	0.909	0.969	29.480	0.065	0.065	0.000	0.000	0.000	0.000
327	A	334	PHE	0	-0.033	-0.017	31.676	0.007	0.007	0.000	0.000	0.000	0.000
328	A	335	LEU	0	0.022	0.015	32.348	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	336	TYR	0	0.022	0.007	31.879	0.008	0.008	0.000	0.000	0.000	0.000
330	A	337	LEU	0	0.000	-0.002	35.456	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	338	SER	0	-0.015	-0.005	37.637	0.003	0.003	0.000	0.000	0.000	0.000
332	A	339	LEU	0	-0.037	-0.029	39.412	0.000	0.000	0.000	0.000	0.000	0.000
333	A	340	TRP	0	0.021	0.002	41.613	0.003	0.003	0.000	0.000	0.000	0.000
334	A	341	GLY	0	0.038	0.030	43.534	0.002	0.002	0.000	0.000	0.000	0.000
335	A	342	ILE	0	-0.005	-0.001	47.282	0.001	0.001	0.000	0.000	0.000	0.000
336	A	343	GLY	0	0.049	0.016	45.105	0.002	0.002	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.853	-0.922	43.586	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	345	VAL	0	0.052	0.042	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.816	0.894	39.585	0.044	0.044	0.000	0.000	0.000	0.000
340	A	347	GLN	0	0.103	0.071	34.857	0.001	0.001	0.000	0.000	0.000	0.000
341	A	348	TYR	0	0.001	-0.014	37.423	0.005	0.005	0.000	0.000	0.000	0.000
342	A	349	ASP	-1	-0.836	-0.879	36.750	-0.059	-0.059	0.000	0.000	0.000	0.000
343	A	350	ILE	0	-0.003	-0.036	32.766	0.003	0.003	0.000	0.000	0.000	0.000
344	A	351	SER	0	-0.017	-0.042	35.224	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	352	ASN	0	-0.040	-0.011	36.291	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	353	PRO	0	0.025	0.004	35.211	0.002	0.002	0.000	0.000	0.000	0.000
347	A	354	PHE	0	0.069	0.027	37.719	0.001	0.001	0.000	0.000	0.000	0.000
348	A	355	LYS	1	0.863	0.932	41.120	0.043	0.043	0.000	0.000	0.000	0.000
349	A	356	PRO	0	0.011	0.021	39.714	0.001	0.001	0.000	0.000	0.000	0.000
350	A	357	VAL	0	-0.009	0.002	40.709	0.004	0.004	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.080	-0.025	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	359	THR	0	-0.024	-0.038	38.859	0.002	0.002	0.000	0.000	0.000	0.000
353	A	360	GLY	0	0.017	0.009	40.298	0.001	0.001	0.000	0.000	0.000	0.000
354	A	361	LYS	1	0.892	0.950	41.321	0.033	0.033	0.000	0.000	0.000	0.000
355	A	362	VAL	0	0.015	0.032	40.090	0.002	0.002	0.000	0.000	0.000	0.000
356	A	363	LYS	1	0.886	0.941	43.179	0.029	0.029	0.000	0.000	0.000	0.000
357	A	364	LEU	0	-0.013	-0.018	39.949	0.001	0.001	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.046	0.026	44.336	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	366	GLY	0	0.027	-0.018	46.503	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	ILE	0	-0.063	-0.030	47.761	0.002	0.002	0.000	0.000	0.000	0.000
361	A	368	PHE	0	-0.040	-0.011	50.520	0.001	0.001	0.000	0.000	0.000	0.000
362	A	369	HIS	0	-0.025	-0.037	47.743	0.002	0.002	0.000	0.000	0.000	0.000
363	A	370	ARG	1	0.877	0.945	49.584	0.029	0.029	0.000	0.000	0.000	0.000
364	A	371	ALA	0	-0.015	0.013	47.349	0.001	0.001	0.000	0.000	0.000	0.000
365	A	372	ASP	-1	-0.759	-0.877	47.108	-0.025	-0.025	0.000	0.000	0.000	0.000
366	A	373	HIS	0	0.030	0.003	39.787	0.001	0.001	0.000	0.000	0.000	0.000
367	A	374	PRO	0	0.040	0.026	43.162	0.002	0.002	0.000	0.000	0.000	0.000
368	A	375	ALA	0	-0.099	-0.047	43.150	0.002	0.002	0.000	0.000	0.000	0.000
369	A	376	GLY	0	-0.013	-0.014	45.240	0.002	0.002	0.000	0.000	0.000	0.000
370	A	377	HIS	1	0.859	0.940	41.994	0.027	0.027	0.000	0.000	0.000	0.000
371	A	378	LYS	1	0.924	0.967	45.986	0.020	0.020	0.000	0.000	0.000	0.000
372	A	379	LEU	0	-0.032	-0.008	42.501	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	380	THR	0	0.035	0.041	44.890	0.000	0.000	0.000	0.000	0.000	0.000
374	A	381	GLY	0	0.037	0.013	44.201	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	382	ALA	0	0.000	0.013	43.101	0.002	0.002	0.000	0.000	0.000	0.000
376	A	383	PRO	0	-0.023	-0.002	39.160	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	384	GLN	0	0.029	0.032	36.201	0.000	0.000	0.000	0.000	0.000	0.000
378	A	385	MET	0	-0.015	0.039	31.340	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	386	LEU	0	-0.025	-0.023	32.751	0.005	0.005	0.000	0.000	0.000	0.000
380	A	387	GLU	-1	-0.741	-0.814	26.426	-0.121	-0.121	0.000	0.000	0.000	0.000
381	A	388	ILE	0	-0.060	-0.024	27.535	0.009	0.009	0.000	0.000	0.000	0.000
382	A	389	SER	0	-0.017	-0.018	24.672	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	390	ARG	1	0.881	0.912	18.551	0.177	0.177	0.000	0.000	0.000	0.000
384	A	391	ASP	-1	-0.854	-0.908	22.751	-0.081	-0.081	0.000	0.000	0.000	0.000
385	A	392	GLY	0	-0.001	-0.010	24.531	0.007	0.007	0.000	0.000	0.000	0.000
386	A	393	ARG	1	0.889	0.945	27.181	0.068	0.068	0.000	0.000	0.000	0.000
387	A	394	ARG	1	0.752	0.863	24.660	0.083	0.083	0.000	0.000	0.000	0.000
388	A	395	VAL	0	0.021	0.021	29.273	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	396	TYR	0	-0.053	-0.055	27.162	0.010	0.010	0.000	0.000	0.000	0.000
390	A	397	VAL	0	-0.012	-0.005	31.881	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	398	THR	0	-0.017	-0.027	33.249	0.004	0.004	0.000	0.000	0.000	0.000
392	A	399	ASN	0	0.021	-0.016	35.966	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	400	SER	0	-0.054	-0.021	38.102	0.002	0.002	0.000	0.000	0.000	0.000
394	A	401	LEU	0	-0.016	0.000	37.981	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	402	TYR	0	0.036	-0.012	38.779	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	403	SER	0	0.007	-0.006	40.912	0.004	0.004	0.000	0.000	0.000	0.000
397	A	404	THR	0	-0.024	-0.042	42.896	0.001	0.001	0.000	0.000	0.000	0.000
398	A	405	TRP	0	0.013	0.009	43.950	0.001	0.001	0.000	0.000	0.000	0.000
399	A	406	ASP	-1	-0.732	-0.869	42.245	-0.042	-0.042	0.000	0.000	0.000	0.000
400	A	407	ASN	0	-0.017	-0.010	45.428	0.001	0.001	0.000	0.000	0.000	0.000
401	A	408	GLN	0	-0.012	0.017	48.570	0.000	0.000	0.000	0.000	0.000	0.000
402	A	409	PHE	0	0.002	-0.009	47.675	0.001	0.001	0.000	0.000	0.000	0.000
403	A	410	TYR	0	-0.059	-0.039	45.943	0.002	0.002	0.000	0.000	0.000	0.000
404	A	411	PRO	0	-0.001	-0.001	49.181	0.000	0.000	0.000	0.000	0.000	0.000
405	A	412	GLU	-1	-0.991	-0.989	51.686	-0.023	-0.023	0.000	0.000	0.000	0.000
406	A	413	GLY	0	0.000	0.007	48.528	0.001	0.001	0.000	0.000	0.000	0.000
407	A	414	LEU	0	-0.090	-0.029	41.495	0.000	0.000	0.000	0.000	0.000	0.000
408	A	415	LYS	1	0.935	0.964	43.144	0.024	0.024	0.000	0.000	0.000	0.000
409	A	416	GLY	0	0.008	0.011	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	417	TRP	0	-0.010	-0.006	38.133	0.002	0.002	0.000	0.000	0.000	0.000
411	A	418	MET	0	-0.007	-0.009	30.360	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	419	VAL	0	-0.025	-0.009	35.672	0.003	0.003	0.000	0.000	0.000	0.000
413	A	420	LYS	1	0.953	0.994	31.013	0.042	0.042	0.000	0.000	0.000	0.000
414	A	421	LEU	0	-0.023	-0.004	34.039	0.004	0.004	0.000	0.000	0.000	0.000
415	A	422	ASN	0	-0.052	-0.042	33.480	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	423	ALA	0	0.005	-0.005	32.417	0.003	0.003	0.000	0.000	0.000	0.000
417	A	424	ASN	0	-0.003	-0.004	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	425	PRO	0	0.012	0.004	30.988	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	426	SER	0	-0.055	-0.047	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	427	GLY	0	0.017	0.028	36.193	0.003	0.003	0.000	0.000	0.000	0.000
421	A	428	GLY	0	-0.006	-0.011	38.244	0.003	0.003	0.000	0.000	0.000	0.000
422	A	429	LEU	0	-0.042	-0.028	36.107	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	430	GLU	-1	-0.912	-0.936	38.016	-0.030	-0.030	0.000	0.000	0.000	0.000
424	A	431	ILE	0	-0.015	-0.010	37.999	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	432	ASP	-1	-0.853	-0.919	35.888	-0.033	-0.033	0.000	0.000	0.000	0.000
426	A	433	LYS	1	0.936	0.967	38.002	0.022	0.022	0.000	0.000	0.000	0.000
427	A	434	GLU	-1	-0.929	-0.991	37.242	-0.027	-0.027	0.000	0.000	0.000	0.000
428	A	435	PHE	0	-0.052	-0.016	31.334	0.000	0.000	0.000	0.000	0.000	0.000
429	A	436	PHE	0	-0.041	-0.043	36.310	0.000	0.000	0.000	0.000	0.000	0.000
430	A	437	VAL	0	-0.003	0.021	33.175	0.002	0.002	0.000	0.000	0.000	0.000
431	A	438	ASP	-1	-0.851	-0.921	36.623	-0.029	-0.029	0.000	0.000	0.000	0.000
432	A	439	PHE	0	-0.059	-0.050	33.061	0.000	0.000	0.000	0.000	0.000	0.000
433	A	440	GLY	0	0.001	-0.002	38.503	0.000	0.000	0.000	0.000	0.000	0.000
434	A	441	GLU	-1	-0.928	-0.981	42.021	-0.025	-0.025	0.000	0.000	0.000	0.000
435	A	442	ALA	0	-0.059	-0.006	37.940	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	443	ARG	1	0.839	0.901	39.032	0.036	0.036	0.000	0.000	0.000	0.000
437	A	444	SER	0	0.013	0.003	34.445	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	445	HIS	0	0.022	-0.001	33.144	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	446	GLN	0	0.052	0.060	27.800	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	447	VAL	0	0.049	0.015	27.063	0.002	0.002	0.000	0.000	0.000	0.000
441	A	448	ARG	1	0.789	0.896	22.672	0.123	0.123	0.000	0.000	0.000	0.000
442	A	449	LEU	0	-0.006	0.010	22.563	0.009	0.009	0.000	0.000	0.000	0.000
443	A	450	SER	0	-0.013	-0.002	18.787	-0.015	-0.015	0.000	0.000	0.000	0.000
444	A	451	GLY	0	0.028	-0.002	15.892	0.007	0.007	0.000	0.000	0.000	0.000
445	A	452	GLY	0	-0.030	0.025	16.958	-0.032	-0.032	0.000	0.000	0.000	0.000
446	A	453	ASP	-1	-0.784	-0.923	18.930	-0.128	-0.128	0.000	0.000	0.000	0.000
447	A	454	ALA	0	-0.020	-0.006	21.960	-0.017	-0.017	0.000	0.000	0.000	0.000
448	A	455	SER	0	0.002	-0.032	24.606	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	456	SER	0	-0.051	-0.047	19.822	0.003	0.003	0.000	0.000	0.000	0.000
450	A	457	ASP	-1	-0.749	-0.828	16.571	-0.335	-0.335	0.000	0.000	0.000	0.000
451	A	458	SER	0	0.015	0.022	19.151	0.027	0.027	0.000	0.000	0.000	0.000
452	A	459	TYR	0	-0.015	-0.030	16.942	-0.033	-0.033	0.000	0.000	0.000	0.000
453	A	461	TYR	0	-0.088	-0.041	14.431	0.028	0.028	0.000	0.000	0.000	0.000
454	A	462	PRO	-1	-0.897	-0.946	19.142	-0.178	-0.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )