FMO DATABASE

FMODB ID: R13Y8

Calculation Name: 3M4X-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y1J9

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	444
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8128941.361174
FMO2-HF: Nuclear repulsion	7956429.432726
FMO2-HF: Total energy	-172511.928448
FMO2-MP2: Total energy	-173019.659356

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:6:ACE )

Summations of interaction energy for fragment #1(A:6: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.
3.911	4.071	3.556	-1.956	-1.758	-0.008

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.013

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	8	LEU	0	0.022	0.029	3.831	0.700	1.721	-0.006	-0.461	-0.554	-0.001
4	A	9	PRO	0	0.074	0.039	5.935	-0.122	-0.122	0.000	0.000	0.000	0.000
5	A	10	GLN	0	0.050	0.009	9.660	0.022	0.022	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.046	-0.032	11.776	0.028	0.028	0.000	0.000	0.000	0.000
7	A	12	PHE	0	0.035	0.037	8.900	0.037	0.037	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.001	-0.002	7.781	0.066	0.066	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.889	0.939	11.311	0.314	0.314	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.909	0.978	15.045	0.049	0.049	0.000	0.000	0.000	0.000
11	A	16	TYR	0	-0.012	-0.077	12.781	0.024	0.024	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.942	0.980	12.236	0.213	0.213	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.033	-0.014	15.538	0.014	0.014	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.025	-0.004	17.666	0.009	0.009	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.036	-0.014	14.071	0.010	0.010	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.018	0.023	17.975	0.009	0.009	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.955	-0.992	17.160	0.044	0.044	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.796	-0.882	16.198	0.132	0.132	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.037	-0.022	13.368	0.034	0.034	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.015	-0.008	11.562	0.016	0.016	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.865	-0.937	10.642	0.262	0.262	0.000	0.000	0.000	0.000
22	A	27	PHE	0	-0.033	-0.006	10.875	0.112	0.112	0.000	0.000	0.000	0.000
23	A	28	PHE	0	0.002	-0.021	7.014	0.072	0.072	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.042	0.033	5.948	0.407	0.407	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.002	0.006	7.394	0.266	0.266	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.062	-0.038	5.381	0.188	0.188	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-1.011	-1.002	2.390	1.452	0.488	3.559	-1.805	-0.789	-0.006
28	A	33	GLN	0	0.001	0.000	3.251	1.043	1.146	0.003	0.310	-0.415	-0.001
29	A	34	GLY	0	-0.037	0.010	6.329	-0.418	-0.418	0.000	0.000	0.000	0.000
30	A	35	SER	0	-0.026	-0.023	8.380	0.126	0.126	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.016	0.004	10.065	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.858	0.961	12.329	-0.483	-0.483	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.901	0.937	15.780	-0.313	-0.313	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.080	0.039	18.764	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	40	PHE	0	-0.013	-0.003	22.411	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.838	0.932	25.743	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	42	TRP	0	0.096	0.066	29.159	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.018	-0.029	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.015	-0.002	35.172	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.075	-0.029	37.711	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.743	0.893	37.495	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.053	0.027	40.673	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.005	0.012	42.025	0.001	0.001	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.017	0.016	38.338	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.007	-0.007	35.039	0.003	0.003	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.852	-0.927	37.023	0.055	0.055	0.000	0.000	0.000	0.000
47	A	52	MET	0	-0.020	0.007	38.557	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.017	-0.021	32.087	0.002	0.002	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.005	-0.016	34.133	0.001	0.001	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.030	0.022	35.851	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.162	-0.168	35.986	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	HIS	0	-0.173	-0.088	27.368	0.008	0.008	0.000	0.000	0.000	0.000
53	A	58	SER	0	0.002	-0.017	30.575	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.915	-0.940	32.711	0.066	0.066	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.984	-0.991	30.990	0.090	0.090	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.090	-0.027	28.063	0.008	0.008	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.034	0.011	24.603	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.029	0.032	26.619	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.039	-0.032	24.271	0.012	0.012	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.002	-0.002	21.951	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	66	TYR	0	-0.016	-0.016	20.315	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	67	SER	0	0.003	0.001	26.047	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	68	ASN	0	0.044	0.021	28.852	0.004	0.004	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.950	-0.966	31.053	0.069	0.069	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.025	-0.014	27.428	0.001	0.001	0.000	0.000	0.000	0.000
66	A	71	PHE	0	0.040	0.029	26.895	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.032	-0.026	21.125	0.012	0.012	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.018	-0.003	22.169	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	74	THR	0	-0.054	-0.037	20.085	0.010	0.010	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.067	0.036	22.892	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.015	0.012	25.259	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.018	0.000	26.655	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.924	0.962	27.910	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.029	0.015	30.987	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	80	PHE	0	0.055	0.009	33.002	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.033	0.037	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.020	0.023	28.733	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	GLN	0	-0.011	-0.011	32.009	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.014	0.011	34.627	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.001	-0.004	33.940	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	TYR	0	-0.029	-0.035	34.612	0.000	0.000	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.790	-0.885	29.245	0.097	0.097	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.047	-0.017	26.388	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.001	0.004	23.052	0.003	0.003	0.000	0.000	0.000	0.000
85	A	90	GLN	0	-0.024	-0.034	22.778	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.831	-0.877	17.266	0.247	0.247	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.090	0.011	18.376	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	93	SER	0	-0.032	-0.040	17.903	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.027	0.021	20.105	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.126	-0.040	21.681	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.070	0.033	22.832	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.002	0.012	23.979	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.001	-0.014	26.677	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	99	THR	0	-0.047	-0.039	28.535	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.001	0.006	28.831	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.039	-0.018	30.682	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	102	ALA	0	-0.025	0.000	32.894	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.022	0.012	35.418	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.928	0.959	37.613	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	105	PRO	0	-0.019	-0.016	41.168	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.052	-0.027	43.590	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.842	-0.901	40.219	0.036	0.036	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.857	0.933	42.848	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	109	VAL	0	0.022	-0.004	36.381	0.000	0.000	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.012	0.002	35.566	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.789	-0.854	30.584	0.058	0.058	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.004	-0.010	32.010	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	113	CYS	0	-0.058	-0.031	27.731	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.087	0.051	27.806	0.005	0.005	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.057	-0.006	27.319	0.005	0.005	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.012	-0.031	23.673	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.088	0.028	26.603	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	GLY	0	-0.069	-0.027	25.938	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.944	0.961	22.984	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	120	SER	0	0.025	-0.041	28.783	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.028	0.008	30.019	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	122	GLN	0	0.020	0.018	27.480	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	LEU	0	-0.005	0.011	31.988	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.033	0.004	34.526	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ALA	0	-0.013	-0.002	34.696	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	126	GLN	0	0.014	0.004	33.031	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.063	-0.020	37.589	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.952	0.976	40.202	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.005	0.003	41.723	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.945	0.975	43.587	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.040	0.017	43.521	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.065	-0.021	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.023	0.029	35.592	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.024	-0.011	38.488	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	135	THR	0	0.012	0.007	33.162	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	ASN	0	-0.016	-0.028	33.347	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.797	-0.916	28.717	0.040	0.040	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.017	0.027	29.601	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	139	PHE	0	-0.043	-0.024	26.331	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	140	PRO	0	0.077	0.030	30.958	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.937	0.973	25.694	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.966	0.974	23.281	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.084	0.045	29.485	0.004	0.004	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.912	0.972	32.803	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	145	ILE	0	0.018	0.011	27.637	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.027	0.020	30.720	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	SER	0	-0.031	-0.022	31.722	0.001	0.001	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.921	-0.971	33.339	0.037	0.037	0.000	0.000	0.000	0.000
144	A	149	ASN	0	0.016	0.010	28.630	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.010	0.007	32.779	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.855	-0.922	35.514	0.034	0.034	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.804	0.908	29.601	-0.069	-0.069	0.000	0.000	0.000	0.000
148	A	153	TRP	0	0.003	-0.008	32.111	0.002	0.002	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.036	0.026	35.864	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.072	-0.026	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.044	0.011	39.872	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ASN	0	-0.044	-0.016	41.518	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	ALA	0	0.035	0.008	38.672	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.040	-0.010	40.465	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	VAL	0	-0.021	-0.013	35.736	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	THR	0	0.018	-0.015	37.130	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	162	ASN	0	-0.058	-0.027	35.244	0.003	0.003	0.000	0.000	0.000	0.000
158	A	163	HIS	0	0.029	0.035	35.954	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.023	0.024	34.194	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PRO	0	0.066	0.011	32.780	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.059	0.031	35.783	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.899	-0.951	38.595	0.008	0.008	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.014	-0.011	37.044	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.017	0.007	40.063	0.000	0.000	0.000	0.000	0.000	0.000
165	A	170	PRO	0	-0.051	-0.029	42.426	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	HIS	1	0.857	0.940	44.209	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	172	PHE	0	0.015	0.007	42.080	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.051	-0.069	43.778	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.026	-0.006	44.445	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	PHE	0	-0.054	-0.011	43.184	0.001	0.001	0.000	0.000	0.000	0.000
171	A	176	PHE	0	-0.002	-0.020	40.311	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.821	-0.898	42.007	0.027	0.027	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.818	0.907	36.209	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	179	ILE	0	-0.022	-0.006	34.120	0.000	0.000	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.014	0.013	29.551	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.032	-0.033	28.575	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.850	-0.921	23.541	0.085	0.085	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.006	0.009	25.156	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	PRO	0	-0.019	-0.011	22.894	0.005	0.005	0.000	0.000	0.000	0.000
180	A	185	CYS	0	-0.016	0.001	20.007	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	SER	0	-0.040	-0.083	16.698	0.005	0.005	0.000	0.000	0.000	0.000
182	A	187	GLY	0	0.003	0.010	15.562	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.729	-0.849	12.046	0.050	0.050	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.006	0.013	11.319	0.060	0.060	0.000	0.000	0.000	0.000
185	A	190	MET	0	-0.072	-0.055	12.652	0.041	0.041	0.000	0.000	0.000	0.000
186	A	191	PHE	0	-0.015	0.005	7.200	0.016	0.016	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.843	0.921	6.751	-0.755	-0.755	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.912	0.952	8.049	-0.243	-0.243	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.891	-0.958	11.219	0.066	0.066	0.000	0.000	0.000	0.000
190	A	195	PRO	0	0.039	0.016	7.960	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.031	9.227	-0.147	-0.147	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.026	0.011	11.408	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.022	-0.001	5.831	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.886	0.940	10.123	0.166	0.166	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.960	-0.975	12.501	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	201	TRP	0	-0.073	-0.014	12.493	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.012	-0.017	14.527	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.876	-0.962	16.668	-0.125	-0.125	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.928	-0.963	18.034	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	205	SER	0	-0.036	-0.016	17.729	0.008	0.008	0.000	0.000	0.000	0.000
201	A	206	PRO	0	0.050	0.031	18.072	0.012	0.012	0.000	0.000	0.000	0.000
202	A	207	LEU	0	0.064	0.032	20.626	0.008	0.008	0.000	0.000	0.000	0.000
203	A	208	TYR	0	-0.041	-0.012	23.014	0.007	0.007	0.000	0.000	0.000	0.000
204	A	209	CYS	0	-0.070	-0.038	21.227	0.007	0.007	0.000	0.000	0.000	0.000
205	A	210	GLN	0	-0.019	0.005	23.873	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	LYS	1	0.979	0.985	25.959	0.027	0.027	0.000	0.000	0.000	0.000
207	A	212	ARG	1	1.003	1.007	26.129	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	GLN	0	-0.010	-0.028	22.804	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.013	0.011	28.247	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.923	-0.962	31.514	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	216	ILE	0	-0.075	-0.036	28.381	0.002	0.002	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.026	-0.001	29.980	0.002	0.002	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.012	0.011	33.440	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.045	-0.033	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.010	-0.010	34.402	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	ILE	0	0.031	0.022	36.217	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.955	0.992	38.611	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	223	MET	0	-0.059	-0.010	37.540	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	224	LEU	0	-0.012	0.017	37.854	0.001	0.001	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.869	0.934	41.709	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	226	ASN	0	-0.022	-0.038	43.892	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	LYS	1	0.907	0.947	43.709	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	228	GLY	0	-0.004	0.024	41.745	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	GLN	0	-0.025	-0.037	37.053	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	LEU	0	0.018	0.011	32.934	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.007	-0.002	29.354	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	TYR	0	-0.043	-0.029	24.968	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.027	-0.009	24.193	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	THR	0	0.020	0.021	19.888	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	235	CYS	0	-0.042	-0.022	17.027	0.010	0.010	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.013	-0.031	15.820	0.021	0.021	0.000	0.000	0.000	0.000
232	A	237	PHE	0	0.024	0.009	11.646	0.008	0.008	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.026	0.020	16.789	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	PRO	0	0.026	0.006	18.796	0.004	0.004	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.796	-0.901	21.138	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.681	-0.789	19.704	0.019	0.019	0.000	0.000	0.000	0.000
237	A	242	ASN	0	-0.015	-0.002	19.906	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLU	-1	-0.680	-0.822	23.542	0.051	0.051	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.869	-0.923	25.880	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.051	-0.003	26.497	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	246	ILE	0	-0.044	-0.036	27.933	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	SER	0	0.025	0.009	30.114	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	248	TRP	0	0.078	0.040	31.596	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	LEU	0	-0.059	-0.040	31.753	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.028	-0.024	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.903	-0.937	35.363	0.007	0.007	0.000	0.000	0.000	0.000
247	A	252	ASN	0	-0.099	-0.042	36.278	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	TYR	0	-0.031	-0.018	36.672	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.001	0.026	40.194	0.001	0.001	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.028	-0.030	36.531	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	THR	0	0.013	0.017	38.683	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	ILE	0	0.002	0.006	32.318	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.891	-0.959	34.688	0.032	0.032	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.921	-0.955	33.679	0.048	0.048	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.033	-0.031	29.307	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	PRO	0	-0.031	-0.008	31.706	0.004	0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.016	-0.005	27.428	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.018	0.004	31.374	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	-0.002	23.954	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	265	SER	0	0.009	0.000	26.921	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.023	-0.009	23.063	0.012	0.012	0.000	0.000	0.000	0.000
262	A	267	SER	0	-0.013	-0.009	20.741	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	268	SER	0	-0.012	-0.005	23.139	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	GLY	0	-0.021	-0.006	23.954	0.003	0.003	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.899	0.950	19.840	-0.075	-0.075	0.000	0.000	0.000	0.000
266	A	271	SER	0	0.020	0.012	25.926	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.877	-0.953	25.425	0.032	0.032	0.000	0.000	0.000	0.000
268	A	273	TRP	0	-0.090	-0.051	19.227	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	GLY	0	0.003	-0.004	26.030	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	SER	0	-0.044	-0.033	29.106	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	VAL	0	-0.027	-0.003	32.697	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.006	-0.004	33.436	0.002	0.002	0.000	0.000	0.000	0.000
273	A	278	GLY	0	0.012	-0.008	34.291	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	LEU	0	0.051	0.024	28.670	0.004	0.004	0.000	0.000	0.000	0.000
275	A	280	GLU	-1	-0.874	-0.914	28.857	0.044	0.044	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.903	0.955	29.539	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.105	-0.051	27.207	0.003	0.003	0.000	0.000	0.000	0.000
278	A	283	ILE	0	0.033	0.015	23.545	0.003	0.003	0.000	0.000	0.000	0.000
279	A	284	ARG	1	0.687	0.801	18.557	-0.076	-0.076	0.000	0.000	0.000	0.000
280	A	285	ILE	0	-0.034	-0.007	17.423	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	TRP	0	0.020	-0.012	14.632	0.009	0.009	0.000	0.000	0.000	0.000
282	A	287	PRO	0	-0.002	0.009	11.236	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	288	HIS	0	-0.042	-0.047	12.147	0.069	0.069	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.922	0.977	13.621	-0.153	-0.153	0.000	0.000	0.000	0.000
285	A	290	ASP	-1	-0.812	-0.899	17.141	0.147	0.147	0.000	0.000	0.000	0.000
286	A	291	GLN	0	-0.013	-0.008	16.963	0.051	0.051	0.000	0.000	0.000	0.000
287	A	292	GLY	0	-0.006	-0.044	16.640	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.803	-0.897	11.594	0.567	0.567	0.000	0.000	0.000	0.000
289	A	294	GLY	0	0.063	0.036	13.207	0.027	0.027	0.000	0.000	0.000	0.000
290	A	295	HIS	0	-0.072	-0.048	15.727	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	296	PHE	0	0.024	0.042	19.167	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	VAL	0	-0.003	-0.017	22.009	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.037	0.024	25.601	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	299	LYS	1	0.923	0.974	29.033	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	300	LEU	0	0.009	0.008	31.930	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	THR	0	-0.032	-0.004	35.523	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	PHE	0	-0.001	0.014	39.227	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	HIS	0	-0.011	-0.022	41.096	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	GLY	0	0.026	0.016	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	305	GLN	0	-0.030	-0.021	45.960	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	ASN	0	-0.028	-0.008	42.784	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	307	GLN	0	0.057	0.041	47.047	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	MET	0	-0.001	0.048	48.205	0.001	0.001	0.000	0.000	0.000	0.000
304	A	309	HIS	0	-0.032	-0.016	50.546	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	NME	0	0.015	0.014	51.758	0.001	0.001	0.000	0.000	0.000	0.000
306	A	318	ACE	0	0.035	0.007	59.046	0.000	0.000	0.000	0.000	0.000	0.000
307	A	319	LYS	1	0.928	0.946	57.276	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	320	VAL	0	0.013	0.021	54.091	0.000	0.000	0.000	0.000	0.000	0.000
309	A	321	GLN	0	0.039	0.017	56.231	0.001	0.001	0.000	0.000	0.000	0.000
310	A	322	MET	0	0.014	0.036	57.184	0.000	0.000	0.000	0.000	0.000	0.000
311	A	323	THR	0	-0.015	0.003	59.303	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	324	LYS	1	1.024	0.996	62.055	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	325	GLU	-1	-0.898	-0.957	62.611	0.012	0.012	0.000	0.000	0.000	0.000
314	A	326	GLN	0	0.006	0.011	57.656	0.000	0.000	0.000	0.000	0.000	0.000
315	A	327	GLU	-1	-0.894	-0.964	59.963	0.015	0.015	0.000	0.000	0.000	0.000
316	A	328	LYS	1	0.912	0.977	61.851	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	329	LEU	0	-0.022	-0.033	59.275	0.000	0.000	0.000	0.000	0.000	0.000
318	A	330	TRP	0	0.035	0.010	53.148	0.001	0.001	0.000	0.000	0.000	0.000
319	A	331	THR	0	0.030	0.020	58.520	0.001	0.001	0.000	0.000	0.000	0.000
320	A	332	GLU	-1	-0.961	-0.983	61.118	0.015	0.015	0.000	0.000	0.000	0.000
321	A	333	PHE	0	0.016	-0.003	52.593	0.001	0.001	0.000	0.000	0.000	0.000
322	A	334	SER	0	-0.059	-0.034	56.603	0.001	0.001	0.000	0.000	0.000	0.000
323	A	335	ASN	0	0.038	0.017	57.591	0.001	0.001	0.000	0.000	0.000	0.000
324	A	336	ASP	-1	-1.004	-0.986	58.929	0.019	0.019	0.000	0.000	0.000	0.000
325	A	337	PHE	0	-0.012	-0.036	50.552	0.001	0.001	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.035	-0.008	55.409	0.001	0.001	0.000	0.000	0.000	0.000
327	A	339	TYR	0	-0.125	-0.094	49.947	0.002	0.002	0.000	0.000	0.000	0.000
328	A	340	GLU	-1	-0.919	-0.962	54.849	0.019	0.019	0.000	0.000	0.000	0.000
329	A	341	ALA	0	-0.064	-0.033	53.224	0.001	0.001	0.000	0.000	0.000	0.000
330	A	342	THR	0	-0.022	-0.018	51.131	0.000	0.000	0.000	0.000	0.000	0.000
331	A	343	GLY	0	-0.048	-0.022	51.212	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	344	ARG	1	0.924	0.961	52.230	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	345	LEU	0	0.032	0.015	52.441	0.001	0.001	0.000	0.000	0.000	0.000
334	A	346	LEU	0	-0.056	-0.027	51.005	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	347	VAL	0	0.007	0.006	52.352	0.001	0.001	0.000	0.000	0.000	0.000
336	A	348	PHE	0	0.011	-0.002	48.477	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	349	ASN	0	-0.057	-0.028	47.979	0.000	0.000	0.000	0.000	0.000	0.000
338	A	350	ASP	-1	-0.917	-0.954	51.228	0.013	0.013	0.000	0.000	0.000	0.000
339	A	351	HIS	1	0.795	0.872	46.842	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	352	LEU	0	0.026	0.020	50.224	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	353	TRP	0	-0.013	-0.019	42.904	0.002	0.002	0.000	0.000	0.000	0.000
342	A	354	GLU	-1	-0.714	-0.807	48.559	0.024	0.024	0.000	0.000	0.000	0.000
343	A	355	VAL	0	-0.045	-0.027	47.284	0.002	0.002	0.000	0.000	0.000	0.000
344	A	356	PRO	0	0.024	0.005	45.204	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	357	GLU	-1	-0.822	-0.930	48.532	0.018	0.018	0.000	0.000	0.000	0.000
346	A	358	LEU	0	-0.045	-0.026	47.113	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	359	ALA	0	-0.052	-0.010	46.795	0.000	0.000	0.000	0.000	0.000	0.000
348	A	360	PRO	0	0.043	0.027	46.355	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	361	SER	0	-0.012	-0.007	49.224	0.000	0.000	0.000	0.000	0.000	0.000
350	A	362	LEU	0	0.011	-0.008	45.165	0.000	0.000	0.000	0.000	0.000	0.000
351	A	363	ASP	-1	-0.879	-0.926	47.336	0.011	0.011	0.000	0.000	0.000	0.000
352	A	364	GLY	0	-0.029	-0.029	47.691	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	LEU	0	-0.060	-0.027	41.811	0.000	0.000	0.000	0.000	0.000	0.000
354	A	366	LYS	1	0.912	0.934	39.579	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	367	VAL	0	0.017	0.007	40.535	0.002	0.002	0.000	0.000	0.000	0.000
356	A	368	VAL	0	-0.082	-0.033	37.035	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	369	ARG	1	0.835	0.897	38.720	-0.032	-0.032	0.000	0.000	0.000	0.000
358	A	370	THR	0	0.039	0.019	41.340	0.000	0.000	0.000	0.000	0.000	0.000
359	A	371	GLY	0	0.034	0.019	43.307	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	372	LEU	0	-0.003	0.000	43.496	0.002	0.002	0.000	0.000	0.000	0.000
361	A	373	HIS	0	-0.058	-0.020	44.397	0.000	0.000	0.000	0.000	0.000	0.000
362	A	374	LEU	0	0.054	0.053	46.160	0.001	0.001	0.000	0.000	0.000	0.000
363	A	375	GLY	0	0.034	0.001	49.132	0.000	0.000	0.000	0.000	0.000	0.000
364	A	376	ASP	-1	-0.886	-0.900	48.349	0.019	0.019	0.000	0.000	0.000	0.000
365	A	377	PHE	0	0.039	0.024	51.457	0.000	0.000	0.000	0.000	0.000	0.000
366	A	378	LYS	1	0.890	0.932	50.083	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	379	LYS	1	0.964	0.953	56.153	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	380	ASN	0	0.025	0.032	59.427	0.000	0.000	0.000	0.000	0.000	0.000
369	A	381	ARG	1	0.906	0.963	54.950	-0.015	-0.015	0.000	0.000	0.000	0.000
370	A	382	PHE	0	0.068	0.033	52.351	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-1.008	-1.003	51.651	0.018	0.018	0.000	0.000	0.000	0.000
372	A	384	PRO	0	0.077	0.059	50.235	0.000	0.000	0.000	0.000	0.000	0.000
373	A	385	SER	0	-0.047	-0.059	45.625	0.001	0.001	0.000	0.000	0.000	0.000
374	A	386	TYR	0	0.037	0.006	37.443	0.001	0.001	0.000	0.000	0.000	0.000
375	A	387	ALA	0	0.025	0.001	41.985	0.002	0.002	0.000	0.000	0.000	0.000
376	A	388	LEU	0	0.006	0.020	43.012	0.001	0.001	0.000	0.000	0.000	0.000
377	A	389	ALA	0	-0.005	0.006	44.417	0.001	0.001	0.000	0.000	0.000	0.000
378	A	390	LEU	0	-0.044	-0.018	38.233	0.001	0.001	0.000	0.000	0.000	0.000
379	A	391	ALA	0	0.013	0.018	41.410	0.003	0.003	0.000	0.000	0.000	0.000
380	A	392	THR	0	-0.047	-0.012	43.643	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	393	LYS	1	0.958	0.961	44.878	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	394	LYN	0	-0.002	0.010	46.481	0.001	0.001	0.000	0.000	0.000	0.000
383	A	395	ILE	0	0.035	-0.001	46.403	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	396	GLU	-1	-0.932	-0.968	50.268	0.031	0.031	0.000	0.000	0.000	0.000
385	A	397	ASN	0	-0.037	-0.018	53.339	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	398	ILE	0	0.011	0.025	49.954	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	399	PRO	0	0.010	0.012	54.258	0.001	0.001	0.000	0.000	0.000	0.000
388	A	400	CYS	0	-0.010	0.006	51.153	0.001	0.001	0.000	0.000	0.000	0.000
389	A	401	LEU	0	-0.053	-0.028	50.636	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	402	PRO	0	0.031	0.014	48.976	0.001	0.001	0.000	0.000	0.000	0.000
391	A	403	ILE	0	-0.015	-0.001	43.813	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	404	THR	0	0.031	0.020	45.777	0.002	0.002	0.000	0.000	0.000	0.000
393	A	405	GLN	0	0.079	0.012	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	406	LYS	1	0.987	1.001	41.651	-0.036	-0.036	0.000	0.000	0.000	0.000
395	A	407	GLU	-1	-0.757	-0.863	43.479	0.029	0.029	0.000	0.000	0.000	0.000
396	A	408	TRP	0	-0.008	0.003	35.225	0.000	0.000	0.000	0.000	0.000	0.000
397	A	409	GLN	0	0.011	-0.013	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	410	SER	0	0.019	0.013	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	411	TYR	0	-0.033	-0.018	42.246	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	412	THR	0	-0.009	-0.014	37.951	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	413	ALA	0	0.020	0.027	39.263	0.000	0.000	0.000	0.000	0.000	0.000
402	A	414	GLY	0	-0.067	-0.060	40.678	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	415	GLU	-1	-0.972	-0.981	43.615	0.025	0.025	0.000	0.000	0.000	0.000
404	A	416	THR	0	-0.095	-0.049	46.353	0.001	0.001	0.000	0.000	0.000	0.000
405	A	417	PHE	0	0.071	0.037	47.814	0.000	0.000	0.000	0.000	0.000	0.000
406	A	418	GLN	0	0.010	0.000	50.485	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	ARG	1	0.762	0.844	50.309	-0.026	-0.026	0.000	0.000	0.000	0.000
408	A	420	ASP	-1	-0.853	-0.907	55.480	0.019	0.019	0.000	0.000	0.000	0.000
409	A	421	GLY	0	0.045	0.006	58.939	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	ASN	0	-0.098	-0.064	59.845	0.000	0.000	0.000	0.000	0.000	0.000
411	A	423	GLN	0	0.071	0.044	57.559	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	424	GLY	0	0.014	0.018	57.713	0.000	0.000	0.000	0.000	0.000	0.000
413	A	425	TRP	0	-0.012	-0.021	51.069	0.001	0.001	0.000	0.000	0.000	0.000
414	A	426	VAL	0	0.030	0.020	51.426	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	LEU	0	0.030	0.023	46.156	0.001	0.001	0.000	0.000	0.000	0.000
416	A	428	LEU	0	-0.026	-0.024	45.878	0.000	0.000	0.000	0.000	0.000	0.000
417	A	429	VAL	0	0.037	0.012	45.407	0.002	0.002	0.000	0.000	0.000	0.000
418	A	430	LEU	0	-0.039	-0.013	40.032	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	431	ASP	-1	-0.788	-0.825	42.914	0.047	0.047	0.000	0.000	0.000	0.000
420	A	432	LYS	1	0.998	0.978	43.473	-0.044	-0.044	0.000	0.000	0.000	0.000
421	A	433	ILE	0	-0.027	-0.013	38.380	0.000	0.000	0.000	0.000	0.000	0.000
422	A	434	PRO	0	0.011	0.015	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	435	VAL	0	-0.043	-0.015	40.470	0.002	0.002	0.000	0.000	0.000	0.000
424	A	436	GLY	0	0.045	0.002	41.755	0.000	0.000	0.000	0.000	0.000	0.000
425	A	437	PHE	0	0.018	0.028	44.284	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	438	GLY	0	0.015	0.016	47.507	0.000	0.000	0.000	0.000	0.000	0.000
427	A	439	LYS	1	0.900	0.959	49.911	-0.018	-0.018	0.000	0.000	0.000	0.000
428	A	440	GLN	0	0.011	0.014	53.503	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	441	VAL	0	-0.057	-0.029	55.765	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	442	LYS	1	0.933	0.937	58.493	-0.015	-0.015	0.000	0.000	0.000	0.000
431	A	443	GLY	0	0.041	0.037	58.945	0.000	0.000	0.000	0.000	0.000	0.000
432	A	444	THR	0	-0.045	0.000	54.704	0.001	0.001	0.000	0.000	0.000	0.000
433	A	445	VAL	0	0.018	0.009	50.386	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	446	LYS	1	0.935	0.958	51.281	-0.017	-0.017	0.000	0.000	0.000	0.000
435	A	447	ASN	0	0.002	0.008	44.354	0.000	0.000	0.000	0.000	0.000	0.000
436	A	448	PHE	0	-0.053	-0.033	46.967	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	449	PHE	0	0.031	0.042	37.316	0.001	0.001	0.000	0.000	0.000	0.000
438	A	450	PRO	0	0.011	0.001	40.055	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	451	LYS	1	0.970	0.958	40.453	-0.018	-0.018	0.000	0.000	0.000	0.000
440	A	452	GLY	0	-0.034	-0.011	38.302	0.000	0.000	0.000	0.000	0.000	0.000
441	A	453	LEU	0	0.011	0.007	34.880	0.002	0.002	0.000	0.000	0.000	0.000
442	A	454	ARG	1	0.862	0.955	36.169	-0.024	-0.024	0.000	0.000	0.000	0.000
443	A	455	PHE	0	-0.080	-0.031	34.350	0.001	0.001	0.000	0.000	0.000	0.000
444	A	456	NME	0	0.015	0.022	36.328	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )