FMO DATABASE

FMODB ID: 7G3QK

Calculation Name: 1S6Y-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P84135

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:

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	422
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7462559.01298
FMO2-HF: Nuclear repulsion	7301375.753041
FMO2-HF: Total energy	-161183.259939
FMO2-MP2: Total energy	-161654.527284

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
-0.758	0.366	-0.006	-0.576	-0.541	-0.001

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

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	5	LEU	0	0.006	0.034	3.862	0.405	1.529	-0.006	-0.576	-0.541	-0.001
4	A	6	LYS	1	0.867	0.966	7.077	0.254	0.254	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.021	-0.019	10.300	0.080	0.080	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.008	0.018	13.355	0.014	0.014	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.016	-0.016	16.689	0.004	0.004	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.001	0.000	19.864	0.009	0.009	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.027	0.004	23.011	0.006	0.006	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.030	0.022	23.925	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.006	0.008	24.646	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.045	-0.023	27.097	0.011	0.011	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.042	0.011	28.393	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	TYR	0	0.013	-0.010	27.450	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.010	0.001	23.196	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.043	0.008	23.628	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.803	-0.910	24.297	-0.135	-0.135	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.019	-0.009	18.713	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.015	0.000	19.357	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.938	-0.965	19.738	-0.165	-0.165	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.001	-0.015	20.605	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.002	-0.024	14.872	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.012	0.002	16.160	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.912	0.950	18.218	0.151	0.151	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.836	0.923	15.866	0.215	0.215	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.054	0.043	10.602	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	29	HIS	0	-0.060	-0.027	12.160	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.872	-0.938	11.839	-0.270	-0.270	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.041	-0.025	10.321	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.030	0.031	6.379	0.033	0.033	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.027	-0.023	7.329	-0.426	-0.426	0.000	0.000	0.000	0.000
32	A	34	GLY	0	-0.019	-0.015	8.649	0.054	0.054	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.896	-0.951	9.452	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.015	-0.005	12.335	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	37	TRP	0	-0.006	-0.005	13.753	0.081	0.081	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.027	-0.013	17.466	0.016	0.016	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.035	0.002	20.452	0.012	0.012	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.838	-0.913	23.145	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.025	0.003	26.915	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.019	-0.009	30.003	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.962	-0.974	32.616	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.015	0.009	32.291	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.953	0.967	30.103	0.056	0.056	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.909	-0.943	30.801	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.858	0.940	31.661	0.067	0.067	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.021	0.008	24.410	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.941	-0.961	27.154	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.052	-0.020	28.925	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.027	-0.018	26.196	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.013	-0.002	24.331	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.003	0.005	24.221	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.028	-0.008	26.282	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.008	0.001	21.856	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.926	0.973	20.204	0.176	0.176	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.973	0.995	22.892	0.105	0.105	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.064	-0.026	23.402	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.023	0.015	18.489	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.894	-0.933	20.286	-0.195	-0.195	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.881	0.940	21.811	0.144	0.144	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.086	-0.050	21.266	0.011	0.011	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.006	0.016	20.490	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.024	-0.021	15.251	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.030	-0.012	12.506	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.029	-0.008	13.044	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.908	-0.942	13.607	-0.247	-0.247	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.011	-0.011	15.412	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	HIS	0	-0.011	-0.002	14.579	0.063	0.063	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.001	0.002	18.872	0.003	0.003	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.018	-0.014	20.752	0.014	0.014	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.017	0.002	23.537	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.912	-0.950	23.319	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.898	0.921	21.667	0.041	0.041	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.932	0.983	20.279	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.973	1.009	18.396	0.088	0.088	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.009	-0.014	16.744	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.014	-0.022	15.705	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.959	-0.965	15.014	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.052	0.020	11.452	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.090	-0.034	10.306	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.745	-0.873	7.385	-0.428	-0.428	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.073	-0.051	9.867	0.064	0.064	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.056	0.025	13.418	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.010	0.007	16.916	0.014	0.014	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.016	0.010	19.647	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.074	-0.051	23.335	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.058	0.019	25.897	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.878	0.929	28.489	0.064	0.064	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.052	0.034	32.063	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.074	0.031	34.117	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.008	0.012	35.720	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.059	-0.056	36.499	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.887	-0.939	38.781	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.049	0.038	38.867	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.866	0.927	37.075	0.049	0.049	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.040	0.017	40.428	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.956	0.988	43.879	0.029	0.029	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.818	-0.903	40.375	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.828	-0.926	41.772	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.807	0.878	45.444	0.031	0.031	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.040	-0.008	47.148	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.042	0.006	46.945	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.037	0.026	49.528	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.809	0.919	52.095	0.021	0.021	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.070	-0.058	52.998	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.032	0.000	54.822	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.045	-0.019	49.110	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.029	-0.018	45.631	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.009	0.010	46.137	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.030	0.013	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.944	-0.988	35.577	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.037	-0.045	34.802	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.002	0.004	38.074	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.067	0.046	41.393	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.057	0.011	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.032	0.020	42.453	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.005	0.016	38.750	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.011	0.005	38.422	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.013	-0.011	39.294	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.894	0.972	32.834	0.050	0.050	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.039	0.011	34.735	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.001	-0.001	34.963	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.843	0.932	36.094	0.037	0.037	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.084	-0.040	30.276	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.044	0.002	30.676	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.002	0.013	30.606	0.001	0.001	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.038	0.022	27.947	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.034	-0.019	25.514	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.005	-0.004	26.049	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.919	-0.958	27.260	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.069	-0.039	21.873	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.032	-0.001	22.440	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.914	0.978	22.866	0.017	0.017	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.847	-0.926	21.776	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	136	MET	0	0.003	-0.016	17.118	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.982	-0.972	18.427	0.025	0.025	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.939	-0.997	19.340	0.021	0.021	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.065	-0.028	17.154	0.013	0.013	0.000	0.000	0.000	0.000
138	A	140	CYS	0	-0.053	-0.008	13.790	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.047	0.039	14.897	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.932	-0.956	10.762	0.088	0.088	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.041	0.040	12.728	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	TRP	0	-0.026	-0.007	12.896	0.019	0.019	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.005	0.001	15.694	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.021	-0.021	16.574	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.031	0.001	19.932	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.010	-0.022	21.334	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.063	-0.027	25.869	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.021	-0.025	28.358	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.048	0.017	31.692	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.039	0.055	28.511	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.022	0.024	29.525	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	MET	0	0.001	0.007	31.861	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.043	-0.022	27.562	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	THR	0	0.000	-0.019	26.542	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.742	-0.862	28.450	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.022	0.002	30.983	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.015	0.001	24.465	0.003	0.003	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.015	-0.005	26.268	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.805	0.909	28.590	0.008	0.008	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.034	-0.024	30.996	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.013	0.007	25.407	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.976	0.986	24.868	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.001	0.015	18.263	0.012	0.012	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.922	-0.973	21.451	0.032	0.032	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.833	0.920	13.195	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.007	0.004	19.276	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.032	-0.016	19.725	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.007	0.007	22.367	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	171	LEU	0	0.004	0.000	21.198	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	CYS	0	-0.018	-0.004	25.518	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	ASN	0	0.010	-0.004	28.311	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.002	-0.007	30.144	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.054	0.023	30.082	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.046	0.020	27.996	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.039	0.021	31.103	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	MET	0	-0.043	-0.009	34.357	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.924	0.971	28.427	0.064	0.064	0.000	0.000	0.000	0.000
178	A	180	MET	0	-0.011	-0.004	32.665	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.004	0.002	35.513	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.001	-0.017	37.496	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.026	0.031	36.721	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.960	0.982	38.834	0.043	0.043	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.076	-0.041	40.905	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.029	-0.022	40.790	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.058	0.002	42.580	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.083	-0.044	38.065	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.847	-0.913	34.590	-0.058	-0.058	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.005	-0.042	32.573	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.941	-0.975	30.597	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.857	0.935	32.012	0.041	0.041	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.030	-0.005	34.508	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	HIS	0	0.003	0.008	30.207	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.006	-0.013	33.245	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.821	-0.858	33.160	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.032	-0.025	31.533	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.028	-0.003	33.463	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.005	0.009	34.942	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.018	0.003	34.117	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.141	0.065	31.086	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	HIS	0	-0.056	-0.013	33.235	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	MET	0	-0.009	0.007	35.980	0.003	0.003	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.016	0.018	33.568	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	PHE	0	0.019	-0.014	36.758	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.011	0.000	37.206	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.035	-0.026	37.986	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	HIS	1	0.882	0.922	38.531	0.020	0.020	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.015	0.015	37.954	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.058	-0.058	36.224	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.009	-0.009	37.617	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.795	-0.896	37.009	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	213	GLY	0	-0.031	-0.014	36.650	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.000	0.003	37.366	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.781	-0.828	41.082	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.053	-0.032	41.467	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	THR	0	0.002	-0.049	42.678	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.892	-0.950	44.058	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.953	0.988	46.251	0.024	0.024	0.000	0.000	0.000	0.000
218	A	220	VAL	0	0.009	-0.006	42.102	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.025	-0.007	45.256	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.911	-0.967	47.278	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.026	-0.014	46.709	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.017	-0.019	44.512	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	ALA	0	-0.048	-0.010	47.340	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	HIS	1	0.876	0.916	50.815	0.022	0.022	0.000	0.000	0.000	0.000
225	A	227	PRO	0	-0.026	0.028	48.806	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	NME	0	0.008	0.012	51.473	0.001	0.001	0.000	0.000	0.000	0.000
227	A	239	ACE	0	0.028	-0.007	42.660	0.000	0.000	0.000	0.000	0.000	0.000
228	A	240	LEU	0	-0.035	-0.004	43.627	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	241	GLY	0	0.028	-0.001	46.926	0.001	0.001	0.000	0.000	0.000	0.000
230	A	242	TRP	0	-0.016	-0.003	44.835	0.001	0.001	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.839	-0.923	50.630	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	244	PRO	0	0.019	-0.007	52.751	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	ASP	-1	-0.863	-0.929	53.186	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	246	PHE	0	-0.028	0.002	48.850	0.001	0.001	0.000	0.000	0.000	0.000
235	A	247	LEU	0	-0.014	-0.011	46.230	0.000	0.000	0.000	0.000	0.000	0.000
236	A	248	LYS	1	0.929	0.961	49.341	0.018	0.018	0.000	0.000	0.000	0.000
237	A	249	GLY	0	-0.036	-0.016	51.732	0.001	0.001	0.000	0.000	0.000	0.000
238	A	250	LEU	0	-0.069	-0.031	46.037	0.001	0.001	0.000	0.000	0.000	0.000
239	A	251	LYS	1	0.870	0.943	47.580	0.014	0.014	0.000	0.000	0.000	0.000
240	A	252	VAL	0	0.008	0.016	42.370	0.000	0.000	0.000	0.000	0.000	0.000
241	A	253	LEU	0	0.009	0.000	39.794	0.000	0.000	0.000	0.000	0.000	0.000
242	A	254	PRO	0	0.011	0.008	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	255	CYS	0	-0.014	0.023	37.862	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	256	PRO	0	0.023	-0.036	38.339	0.002	0.002	0.000	0.000	0.000	0.000
245	A	257	TYR	0	0.021	0.021	36.173	0.002	0.002	0.000	0.000	0.000	0.000
246	A	258	HIS	0	0.057	0.029	39.993	0.001	0.001	0.000	0.000	0.000	0.000
247	A	259	ARG	1	0.892	0.939	42.491	0.036	0.036	0.000	0.000	0.000	0.000
248	A	260	TYR	0	0.014	0.021	41.866	0.000	0.000	0.000	0.000	0.000	0.000
249	A	261	TYR	0	-0.021	0.011	41.966	0.002	0.002	0.000	0.000	0.000	0.000
250	A	262	PHE	0	0.000	-0.015	45.746	0.001	0.001	0.000	0.000	0.000	0.000
251	A	263	GLN	0	-0.026	-0.013	48.915	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	264	THR	0	0.031	-0.031	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	265	ASP	-1	-0.859	-0.917	50.784	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	266	LYS	1	0.903	0.957	48.575	0.027	0.027	0.000	0.000	0.000	0.000
255	A	267	MET	0	-0.064	-0.027	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	268	LEU	0	0.038	0.023	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	269	ALA	0	-0.002	-0.005	51.377	0.000	0.000	0.000	0.000	0.000	0.000
258	A	270	GLU	-1	-0.933	-0.969	47.664	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	271	GLU	-1	-0.806	-0.914	46.243	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	272	LEU	0	-0.042	-0.019	49.477	0.000	0.000	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.955	-0.972	52.447	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	274	ALA	0	0.021	0.015	48.198	0.000	0.000	0.000	0.000	0.000	0.000
263	A	275	ALA	0	-0.033	-0.018	50.145	0.000	0.000	0.000	0.000	0.000	0.000
264	A	276	LYS	1	0.891	0.951	50.994	0.022	0.022	0.000	0.000	0.000	0.000
265	A	277	THR	0	-0.009	0.003	52.714	0.000	0.000	0.000	0.000	0.000	0.000
266	A	278	LYS	1	0.907	0.952	47.458	0.035	0.035	0.000	0.000	0.000	0.000
267	A	279	GLY	0	0.042	0.033	48.041	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	280	THR	0	-0.010	-0.019	44.785	0.000	0.000	0.000	0.000	0.000	0.000
269	A	281	ARG	1	0.940	0.976	38.217	0.049	0.049	0.000	0.000	0.000	0.000
270	A	282	ALA	0	-0.016	-0.025	40.341	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	283	GLU	-1	-0.752	-0.849	41.373	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	284	VAL	0	0.008	0.002	42.327	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	285	VAL	0	-0.065	-0.045	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	286	GLN	0	0.019	0.008	38.794	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	287	GLN	0	-0.040	-0.011	40.490	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	288	LEU	0	0.029	0.019	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	289	GLU	-1	-0.920	-0.982	34.718	-0.073	-0.073	0.000	0.000	0.000	0.000
278	A	290	LYS	1	0.925	0.954	36.882	0.043	0.043	0.000	0.000	0.000	0.000
279	A	291	GLU	-1	-0.962	-0.958	39.193	-0.052	-0.052	0.000	0.000	0.000	0.000
280	A	292	LEU	0	-0.042	-0.034	33.950	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	293	PHE	0	0.056	0.008	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	294	GLU	-1	-0.872	-0.938	35.006	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	295	LEU	0	-0.039	-0.013	35.485	0.000	0.000	0.000	0.000	0.000	0.000
284	A	296	TYR	0	-0.081	-0.039	30.951	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	297	LYS	1	0.881	0.934	32.236	0.061	0.061	0.000	0.000	0.000	0.000
286	A	298	ASP	-1	-0.864	-0.957	33.511	-0.085	-0.085	0.000	0.000	0.000	0.000
287	A	299	PRO	0	-0.114	-0.035	31.692	0.001	0.001	0.000	0.000	0.000	0.000
288	A	300	NME	0	-0.004	0.028	32.190	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	313	ACE	0	0.082	0.033	29.615	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	314	ARG	1	0.925	0.948	30.259	0.080	0.080	0.000	0.000	0.000	0.000
291	A	315	GLY	0	0.024	0.033	33.252	0.000	0.000	0.000	0.000	0.000	0.000
292	A	316	GLY	0	-0.032	-0.028	34.660	0.000	0.000	0.000	0.000	0.000	0.000
293	A	317	ALA	0	-0.044	-0.041	29.993	0.003	0.003	0.000	0.000	0.000	0.000
294	A	318	TYR	0	0.009	0.036	28.263	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	319	TYR	0	0.000	-0.009	26.030	0.000	0.000	0.000	0.000	0.000	0.000
296	A	320	SER	0	0.029	0.013	22.346	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	321	ASP	-1	-0.832	-0.898	21.673	-0.148	-0.148	0.000	0.000	0.000	0.000
298	A	322	ALA	0	0.000	-0.002	22.046	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	323	ALA	0	0.004	0.002	20.093	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	324	CYS	0	-0.036	-0.010	17.511	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	325	SER	0	-0.051	-0.027	17.197	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	326	LEU	0	0.046	0.041	18.251	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	327	ILE	0	0.002	0.004	12.914	0.005	0.005	0.000	0.000	0.000	0.000
304	A	328	SER	0	0.003	-0.001	13.382	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	329	SER	0	-0.066	-0.063	13.892	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	330	ILE	0	-0.004	0.012	12.758	0.018	0.018	0.000	0.000	0.000	0.000
307	A	331	TYR	0	-0.037	-0.026	5.040	0.093	0.093	0.000	0.000	0.000	0.000
308	A	332	ASN	0	-0.034	-0.028	10.214	0.023	0.023	0.000	0.000	0.000	0.000
309	A	333	ASP	-1	-0.888	-0.939	12.491	0.054	0.054	0.000	0.000	0.000	0.000
310	A	334	LYS	1	0.896	0.961	14.942	0.176	0.176	0.000	0.000	0.000	0.000
311	A	335	ARG	1	0.913	0.962	17.727	0.005	0.005	0.000	0.000	0.000	0.000
312	A	336	ASP	-1	-0.809	-0.879	20.428	-0.089	-0.089	0.000	0.000	0.000	0.000
313	A	337	ILE	0	-0.014	-0.020	22.683	0.003	0.003	0.000	0.000	0.000	0.000
314	A	338	GLN	0	-0.042	-0.040	19.919	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	339	PRO	0	-0.031	-0.007	25.176	0.006	0.006	0.000	0.000	0.000	0.000
316	A	340	VAL	0	0.000	0.005	22.819	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	341	ASN	0	-0.030	-0.001	26.076	0.012	0.012	0.000	0.000	0.000	0.000
318	A	342	THR	0	0.051	-0.001	23.693	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	343	ARG	1	0.909	0.962	26.271	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	344	ASN	0	-0.025	-0.022	28.193	0.000	0.000	0.000	0.000	0.000	0.000
321	A	345	ASN	0	-0.035	-0.031	28.770	0.003	0.003	0.000	0.000	0.000	0.000
322	A	346	GLY	0	0.011	0.010	31.276	0.002	0.002	0.000	0.000	0.000	0.000
323	A	347	ALA	0	-0.006	0.019	31.501	0.000	0.000	0.000	0.000	0.000	0.000
324	A	348	ILE	0	-0.016	-0.016	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	349	ALA	0	0.034	0.007	36.698	0.001	0.001	0.000	0.000	0.000	0.000
326	A	350	SER	0	-0.072	-0.075	39.464	0.001	0.001	0.000	0.000	0.000	0.000
327	A	351	ILE	0	-0.045	-0.011	35.460	0.000	0.000	0.000	0.000	0.000	0.000
328	A	352	SER	0	0.011	0.000	36.562	0.002	0.002	0.000	0.000	0.000	0.000
329	A	353	ALA	0	0.054	0.015	33.188	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	354	GLU	-1	-0.869	-0.951	31.716	0.009	0.009	0.000	0.000	0.000	0.000
331	A	355	SER	0	-0.084	-0.039	31.544	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	356	ALA	0	0.004	0.018	29.866	0.001	0.001	0.000	0.000	0.000	0.000
333	A	357	VAL	0	-0.026	-0.010	30.321	0.001	0.001	0.000	0.000	0.000	0.000
334	A	358	GLU	-1	-0.903	-0.959	29.533	-0.053	-0.053	0.000	0.000	0.000	0.000
335	A	359	VAL	0	0.005	-0.011	29.180	0.002	0.002	0.000	0.000	0.000	0.000
336	A	360	ASN	0	0.011	-0.007	28.459	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	361	CYS	0	-0.036	0.000	24.280	0.008	0.008	0.000	0.000	0.000	0.000
338	A	362	VAL	0	0.005	0.011	21.925	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	363	ILE	0	-0.015	0.003	17.806	0.007	0.007	0.000	0.000	0.000	0.000
340	A	364	THR	0	-0.026	-0.021	17.587	0.001	0.001	0.000	0.000	0.000	0.000
341	A	365	LYS	1	0.911	0.938	8.057	0.043	0.043	0.000	0.000	0.000	0.000
342	A	366	ASP	-1	-0.925	-0.958	14.142	0.070	0.070	0.000	0.000	0.000	0.000
343	A	367	GLY	0	0.013	0.000	16.645	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	368	PRO	0	-0.025	-0.003	18.430	0.003	0.003	0.000	0.000	0.000	0.000
345	A	369	LYS	1	0.841	0.923	20.598	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	370	PRO	0	0.033	0.007	24.308	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	371	ILE	0	-0.020	0.002	27.754	0.005	0.005	0.000	0.000	0.000	0.000
348	A	372	ALA	0	-0.031	-0.016	30.326	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	373	VAL	0	0.006	-0.002	33.694	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	374	GLY	0	0.006	0.020	36.250	0.000	0.000	0.000	0.000	0.000	0.000
351	A	375	ASP	-1	-0.808	-0.886	39.108	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	376	LEU	0	0.004	0.018	38.580	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	377	PRO	0	0.054	0.017	41.686	0.002	0.002	0.000	0.000	0.000	0.000
354	A	378	VAL	0	0.017	-0.003	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	379	ALA	0	-0.020	-0.006	47.860	0.000	0.000	0.000	0.000	0.000	0.000
356	A	380	VAL	0	0.026	0.012	42.910	0.000	0.000	0.000	0.000	0.000	0.000
357	A	381	ARG	1	0.880	0.952	43.342	0.008	0.008	0.000	0.000	0.000	0.000
358	A	382	GLY	0	0.028	0.011	44.258	0.000	0.000	0.000	0.000	0.000	0.000
359	A	383	LEU	0	0.008	0.002	43.626	0.000	0.000	0.000	0.000	0.000	0.000
360	A	384	VAL	0	0.037	0.010	39.791	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	385	GLN	0	0.022	0.019	40.878	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	386	GLN	0	0.027	0.003	42.918	0.000	0.000	0.000	0.000	0.000	0.000
363	A	387	ILE	0	0.002	0.015	38.740	0.000	0.000	0.000	0.000	0.000	0.000
364	A	388	LYS	1	0.819	0.932	34.221	0.019	0.019	0.000	0.000	0.000	0.000
365	A	389	SER	0	-0.015	-0.014	39.469	0.001	0.001	0.000	0.000	0.000	0.000
366	A	390	PHE	0	-0.020	-0.007	40.036	0.000	0.000	0.000	0.000	0.000	0.000
367	A	391	GLU	-1	-0.867	-0.962	35.505	-0.026	-0.026	0.000	0.000	0.000	0.000
368	A	392	ARG	1	0.911	0.954	37.021	0.006	0.006	0.000	0.000	0.000	0.000
369	A	393	VAL	0	0.029	0.027	38.443	0.001	0.001	0.000	0.000	0.000	0.000
370	A	394	ALA	0	-0.005	-0.008	38.989	0.000	0.000	0.000	0.000	0.000	0.000
371	A	395	ALA	0	-0.009	-0.019	34.718	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	396	GLU	-1	-0.953	-0.965	36.427	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	397	ALA	0	0.012	-0.002	38.572	0.001	0.001	0.000	0.000	0.000	0.000
374	A	398	ALA	0	-0.053	-0.014	35.831	0.000	0.000	0.000	0.000	0.000	0.000
375	A	399	VAL	0	0.002	0.004	33.784	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	400	THR	0	-0.019	-0.015	36.391	0.001	0.001	0.000	0.000	0.000	0.000
377	A	401	GLY	0	-0.003	0.002	39.853	0.000	0.000	0.000	0.000	0.000	0.000
378	A	402	ASP	-1	-0.871	-0.913	41.769	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	403	TYR	0	-0.046	-0.071	44.729	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	404	GLN	0	-0.006	-0.005	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	405	THR	0	-0.007	-0.010	42.700	0.000	0.000	0.000	0.000	0.000	0.000
382	A	406	ALA	0	0.003	-0.011	44.140	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	LEU	0	-0.027	-0.014	45.059	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	408	VAL	0	0.023	0.021	46.837	0.000	0.000	0.000	0.000	0.000	0.000
385	A	409	ALA	0	0.002	0.004	43.106	0.000	0.000	0.000	0.000	0.000	0.000
386	A	410	MET	0	-0.053	-0.014	45.085	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	411	THR	0	-0.030	-0.039	47.030	0.000	0.000	0.000	0.000	0.000	0.000
388	A	412	ILE	0	-0.037	-0.010	44.631	0.000	0.000	0.000	0.000	0.000	0.000
389	A	413	ASN	0	-0.012	0.002	43.642	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	414	PRO	0	-0.012	-0.020	45.498	0.000	0.000	0.000	0.000	0.000	0.000
391	A	415	LEU	0	-0.031	-0.013	45.171	0.000	0.000	0.000	0.000	0.000	0.000
392	A	416	VAL	0	-0.040	-0.011	48.346	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	417	PRO	0	-0.006	0.007	50.961	0.001	0.001	0.000	0.000	0.000	0.000
394	A	418	SER	0	0.015	-0.002	54.427	0.001	0.001	0.000	0.000	0.000	0.000
395	A	419	ASP	-1	-0.776	-0.890	53.918	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	420	THR	0	-0.059	-0.035	54.860	0.000	0.000	0.000	0.000	0.000	0.000
397	A	421	ILE	0	0.007	-0.002	53.281	0.000	0.000	0.000	0.000	0.000	0.000
398	A	422	ALA	0	-0.007	0.006	50.713	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	423	LYS	1	0.894	0.933	51.015	0.010	0.010	0.000	0.000	0.000	0.000
400	A	424	GLN	0	-0.008	0.000	52.568	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	425	ILE	0	0.037	0.015	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	426	LEU	0	-0.020	0.002	46.381	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	427	ASP	-1	-0.728	-0.849	48.423	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	428	GLU	-1	-0.852	-0.900	50.740	-0.020	-0.020	0.000	0.000	0.000	0.000
405	A	429	MET	0	-0.052	-0.037	44.199	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	430	LEU	0	-0.036	-0.016	44.775	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	431	GLU	-1	-0.868	-0.924	46.050	-0.018	-0.018	0.000	0.000	0.000	0.000
408	A	432	ALA	0	-0.086	-0.049	46.638	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	433	HIS	0	-0.054	-0.029	41.657	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	434	LYS	1	0.922	0.969	42.257	0.018	0.018	0.000	0.000	0.000	0.000
411	A	435	GLU	-1	-0.988	-0.996	41.252	-0.029	-0.029	0.000	0.000	0.000	0.000
412	A	436	TYR	0	-0.033	-0.016	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	437	LEU	0	0.002	0.001	38.006	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	438	PRO	0	0.050	0.055	36.026	0.002	0.002	0.000	0.000	0.000	0.000
415	A	439	GLN	0	-0.061	-0.058	37.537	0.002	0.002	0.000	0.000	0.000	0.000
416	A	440	PHE	0	0.014	-0.002	39.645	0.002	0.002	0.000	0.000	0.000	0.000
417	A	441	PHE	0	-0.029	-0.019	42.537	0.001	0.001	0.000	0.000	0.000	0.000
418	A	442	LYS	1	0.917	0.952	39.982	0.008	0.008	0.000	0.000	0.000	0.000
419	A	443	GLN	0	-0.008	-0.019	42.303	0.000	0.000	0.000	0.000	0.000	0.000
420	A	444	ALA	0	-0.004	0.010	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	445	LYS	1	0.922	0.981	39.254	0.028	0.028	0.000	0.000	0.000	0.000
422	A	446	NME	0	0.057	0.036	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )