FMO DATABASE

FMODB ID: J36J9

Calculation Name: 3TPE-A-Xray320

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 3TPE

Chain ID: A

ChEMBL ID:

UniProt ID: P23874

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	433
LigandCharge	SEP=-2
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8015707.40113
FMO2-HF: Nuclear repulsion	7846983.64366
FMO2-HF: Total energy	-168723.757469
FMO2-MP2: Total energy	-169219.381698

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.256	4.289	1.382	-2.791	-2.624	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.093 / q_NPA : 0.044

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	3	LYS	1	0.920	0.941	3.207	2.336	3.245	0.030	-0.444	-0.496	0.001
4	A	4	LEU	0	0.033	0.043	4.835	-0.267	-0.221	0.000	-0.013	-0.033	0.000
5	A	5	VAL	0	-0.016	-0.030	7.593	0.262	0.262	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.009	-0.013	9.800	0.030	0.030	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.030	0.006	12.364	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.019	0.044	16.266	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.040	-0.037	20.005	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.030	0.011	19.342	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.009	-0.007	20.323	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.911	0.966	13.162	0.123	0.123	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.011	-0.014	16.343	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.010	-0.012	14.736	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.935	-0.927	9.553	-0.378	-0.378	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.029	0.029	10.134	0.088	0.088	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.002	-0.003	7.639	-0.291	-0.291	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.881	0.945	7.257	1.040	1.040	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.003	-0.017	7.599	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.029	0.015	9.517	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.035	-0.013	10.323	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.020	0.001	11.697	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.027	0.019	12.718	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.026	-0.014	12.056	-0.143	-0.143	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	-0.015	12.088	0.097	0.097	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.047	0.007	12.592	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.962	0.998	13.891	0.233	0.233	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.011	-0.003	14.934	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.029	-0.028	16.126	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.020	-0.025	17.265	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.801	-0.917	17.845	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.036	-0.003	19.666	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.041	-0.021	21.113	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.022	0.003	23.534	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.025	-0.010	24.068	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.936	0.975	26.039	0.046	0.046	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.010	-0.027	28.358	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.008	0.018	25.133	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.900	0.948	24.779	0.114	0.114	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.011	-0.004	23.151	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.006	-0.013	17.148	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.019	-0.012	21.352	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.066	-0.035	23.694	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.032	-0.012	23.689	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.037	-0.023	18.884	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.025	0.036	22.765	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.006	0.009	22.740	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.023	-0.022	21.739	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.930	0.955	21.506	0.067	0.067	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.001	0.006	20.032	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.007	0.001	14.810	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.011	0.018	17.270	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.005	-0.025	16.908	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.017	0.023	18.518	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.828	-0.924	19.569	-0.203	-0.203	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.014	-0.006	20.879	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.031	-0.005	15.164	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.013	0.001	15.636	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.016	-0.006	17.296	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.001	0.011	17.919	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.050	-0.003	14.836	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.830	-0.914	17.071	-0.252	-0.252	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.029	-0.013	18.464	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.041	-0.001	16.542	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.063	-0.011	15.351	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.028	0.011	19.743	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.843	-0.910	22.157	-0.141	-0.141	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.031	0.013	24.425	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.020	-0.033	23.481	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.044	0.031	23.802	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.016	0.017	23.113	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.795	0.883	18.493	0.225	0.225	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.815	-0.910	19.856	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.814	0.909	21.165	0.099	0.099	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.007	-0.009	17.318	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.014	-0.018	15.911	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.917	0.960	17.084	0.073	0.073	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.812	0.910	19.429	0.123	0.123	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.022	-0.019	14.595	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.042	-0.008	14.390	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.037	0.036	12.043	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.946	0.968	6.065	0.051	0.051	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.040	-0.064	11.629	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.923	0.958	14.072	0.136	0.136	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.036	-0.015	12.855	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.081	0.031	13.344	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.023	0.028	4.753	0.255	0.325	0.000	-0.031	-0.039	0.000
88	A	88	ASP	-1	-0.799	-0.848	8.688	-0.881	-0.881	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.027	0.014	10.049	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.059	-0.033	11.583	0.038	0.038	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.056	-0.047	7.140	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.929	-0.941	8.921	-0.256	-0.256	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.033	-0.029	11.783	0.063	0.063	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.002	-0.001	12.879	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.888	0.944	13.104	0.216	0.216	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.815	-0.925	15.193	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.073	0.054	17.794	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.005	-0.009	19.999	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.012	0.021	21.867	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.058	-0.050	21.455	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.017	0.006	15.613	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.029	-0.002	14.447	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.035	-0.024	10.591	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.028	-0.021	8.862	0.024	0.024	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.047	0.030	4.496	-0.134	-0.114	0.000	-0.005	-0.015	0.000
106	A	106	GLU	-1	-1.020	-1.019	3.360	0.307	0.520	0.014	-0.075	-0.152	0.000
107	A	107	ASP	-1	-0.898	-0.942	2.566	-2.000	0.809	1.338	-2.218	-1.928	-0.025
108	A	108	GLU	-1	-0.872	-0.921	5.281	-0.247	-0.281	0.000	-0.005	0.039	0.000
109	A	109	THR	0	-0.085	-0.060	8.590	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.039	-0.012	11.335	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.020	14.251	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.015	0.002	17.782	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.025	-0.005	21.250	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.011	-0.011	19.180	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.064	-0.006	22.277	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.020	22.751	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.029	-0.027	23.810	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.861	-0.928	25.598	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.923	0.964	27.466	0.023	0.023	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	0.009	28.172	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.022	0.007	31.837	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.841	-0.937	34.688	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.036	0.017	35.994	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.852	0.922	26.919	0.040	0.040	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.004	0.008	31.215	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.804	-0.903	32.193	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.900	-0.920	29.742	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.034	-0.022	26.673	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.006	-0.015	28.446	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.059	-0.104	30.786	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.004	0.019	27.196	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.054	-0.028	22.398	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.885	0.986	28.135	0.046	0.046	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.041	-0.027	31.190	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	NME	0	0.022	0.022	29.094	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	141	ACE	0	0.014	-0.005	36.665	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.865	0.929	37.468	0.046	0.046	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.838	-0.899	36.567	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.923	-0.982	39.776	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.067	-0.018	42.059	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.833	-0.908	37.985	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.007	-0.013	41.335	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.743	0.846	35.580	0.071	0.071	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.019	0.019	35.268	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	SEP	-2	-1.745	-1.847	30.413	-0.191	-0.191	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.077	0.034	32.401	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.048	-0.011	29.328	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.039	0.020	30.321	0.006	0.006	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.035	-0.023	29.234	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.026	-0.003	29.520	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.763	-0.876	23.553	-0.128	-0.128	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.905	0.973	26.832	0.116	0.116	0.000	0.000	0.000	0.000
153	A	158	THR	0	0.027	0.010	25.198	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.009	-0.010	24.440	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	LEU	0	-0.011	0.008	25.876	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.020	-0.016	25.983	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	162	ARG	1	0.943	1.000	28.404	0.051	0.051	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.013	-0.028	29.136	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.029	-0.013	33.184	0.003	0.003	0.000	0.000	0.000	0.000
160	A	165	ASN	0	-0.024	-0.023	36.921	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.873	-0.936	34.406	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	167	TRP	0	0.055	0.027	31.462	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	168	CYS	0	-0.057	-0.029	28.568	0.006	0.006	0.000	0.000	0.000	0.000
164	A	169	ILE	0	0.072	0.060	23.208	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	170	PRO	0	-0.004	-0.008	21.922	0.009	0.009	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.902	0.974	20.461	0.040	0.040	0.000	0.000	0.000	0.000
167	A	172	GLY	0	0.013	0.002	16.670	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.080	0.033	15.363	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.057	-0.009	17.835	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	PRO	0	-0.004	-0.009	21.274	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	176	THR	0	-0.013	0.001	23.015	0.013	0.013	0.000	0.000	0.000	0.000
172	A	177	THR	0	-0.020	-0.068	25.585	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	HIS	0	0.074	0.076	28.906	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	ILE	0	0.009	0.022	26.920	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	180	ILE	0	-0.057	-0.030	28.776	0.007	0.007	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.790	0.867	29.840	0.074	0.074	0.000	0.000	0.000	0.000
177	A	182	LEU	0	0.032	0.006	30.848	0.006	0.006	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.049	-0.025	33.891	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	ILE	0	0.003	0.011	34.764	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.027	-0.005	36.084	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.940	-0.980	38.645	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	187	ILE	0	0.047	0.037	36.759	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.920	0.962	39.830	0.039	0.039	0.000	0.000	0.000	0.000
184	A	189	GLN	0	0.028	0.001	41.205	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	PRO	0	-0.081	-0.042	43.522	0.002	0.002	0.000	0.000	0.000	0.000
186	A	191	ASN	0	-0.016	-0.012	46.424	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.022	0.031	47.323	0.001	0.001	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.016	-0.024	44.421	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	LEU	0	0.009	0.008	41.451	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	ASP	-1	-0.808	-0.881	42.197	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	196	LEU	0	0.011	-0.002	38.619	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	SER	0	-0.053	-0.046	39.854	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	198	GLN	0	0.034	0.006	41.302	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.035	0.010	37.066	0.001	0.001	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.002	0.014	36.846	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.753	-0.853	39.190	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.023	-0.011	41.439	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.754	-0.883	35.781	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	204	TYR	0	-0.038	-0.006	40.194	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	TYR	0	0.057	0.020	41.535	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	CYS	0	-0.056	-0.025	41.783	0.001	0.001	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.016	-0.010	37.364	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.026	0.016	41.778	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	LEU	0	-0.002	0.002	44.983	0.001	0.001	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.033	-0.025	42.855	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	LYS	1	0.935	0.969	42.831	0.046	0.046	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.901	-0.938	45.116	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.076	-0.038	47.999	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	GLY	0	-0.029	-0.004	47.489	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.076	-0.036	43.309	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	216	ASN	0	0.000	-0.011	38.470	0.001	0.001	0.000	0.000	0.000	0.000
212	A	217	VAL	0	-0.012	0.001	38.233	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	218	PRO	0	-0.045	-0.014	34.852	0.002	0.002	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.843	-0.902	37.295	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.008	-0.026	37.116	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.957	-0.973	37.726	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	222	ILE	0	0.003	0.005	38.201	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.043	-0.019	33.943	0.002	0.002	0.000	0.000	0.000	0.000
219	A	224	LYS	1	0.868	0.913	38.612	0.032	0.032	0.000	0.000	0.000	0.000
220	A	225	ALA	0	0.031	0.028	36.343	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	GLY	0	0.019	0.025	38.324	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	227	ASN	0	-0.049	-0.023	39.566	0.002	0.002	0.000	0.000	0.000	0.000
223	A	228	VAL	0	-0.079	-0.040	34.727	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.763	0.846	38.030	0.039	0.039	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.027	-0.030	34.301	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.011	0.016	35.322	0.003	0.003	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.000	0.003	33.467	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	233	VAL	0	0.027	-0.005	32.740	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.951	-0.976	32.287	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.786	0.859	23.741	0.126	0.126	0.000	0.000	0.000	0.000
231	A	236	PHE	0	0.044	0.016	30.789	0.004	0.004	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.741	-0.822	25.642	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	238	ARG	1	0.758	0.861	22.491	0.128	0.128	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.976	0.977	28.505	0.074	0.074	0.000	0.000	0.000	0.000
235	A	240	TRP	0	0.009	0.022	29.973	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	ASN	0	0.049	0.033	31.744	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	ALA	0	0.028	-0.015	33.283	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.919	0.951	34.705	0.029	0.029	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.952	1.000	33.480	0.046	0.046	0.000	0.000	0.000	0.000
240	A	245	THR	0	0.025	0.011	31.305	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.003	-0.009	26.670	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.007	0.009	26.381	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	LEU	0	-0.024	-0.011	25.513	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	249	ARG	1	0.871	0.933	19.677	0.165	0.165	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.070	-0.030	24.855	0.003	0.003	0.000	0.000	0.000	0.000
246	A	251	PRO	0	-0.032	-0.027	24.111	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	252	GLN	0	0.064	0.024	24.715	0.018	0.018	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.725	-0.815	24.577	-0.170	-0.170	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.716	-0.853	26.018	-0.138	-0.138	0.000	0.000	0.000	0.000
250	A	255	MET	0	0.002	-0.019	27.925	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	CYS	0	-0.034	0.007	26.557	0.004	0.004	0.000	0.000	0.000	0.000
252	A	257	GLN	0	-0.001	0.003	21.237	0.011	0.011	0.000	0.000	0.000	0.000
253	A	258	THR	0	-0.025	0.001	25.269	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	PHE	0	-0.076	-0.050	27.806	0.007	0.007	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.017	0.007	24.765	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.072	-0.025	25.358	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	PRO	0	0.043	0.019	23.973	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	263	SER	0	0.084	0.022	23.487	0.017	0.017	0.000	0.000	0.000	0.000
259	A	264	SER	0	-0.041	-0.016	25.973	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	VAL	0	-0.002	0.002	27.832	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.888	0.950	28.981	0.113	0.113	0.000	0.000	0.000	0.000
262	A	267	TYR	0	-0.062	-0.076	31.006	0.006	0.006	0.000	0.000	0.000	0.000
263	A	268	GLU	-1	-0.803	-0.904	34.597	-0.062	-0.062	0.000	0.000	0.000	0.000
264	A	269	SER	0	-0.073	-0.042	37.116	0.002	0.002	0.000	0.000	0.000	0.000
265	A	270	ASP	-1	-0.853	-0.915	33.632	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	271	GLY	0	-0.052	-0.029	34.137	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.008	0.014	33.066	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	PRO	0	-0.112	-0.061	32.480	0.006	0.006	0.000	0.000	0.000	0.000
269	A	274	GLY	0	0.105	0.049	35.403	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.038	-0.001	38.641	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	276	ALA	0	-0.038	-0.025	41.167	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ARG	1	0.939	0.980	31.994	0.092	0.092	0.000	0.000	0.000	0.000
273	A	278	ILE	0	0.078	0.040	35.203	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	279	MET	0	-0.014	0.009	37.554	0.000	0.000	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.033	-0.038	39.430	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	PHE	0	0.054	0.026	31.975	0.002	0.002	0.000	0.000	0.000	0.000
277	A	282	LEU	0	0.024	0.023	36.580	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	MET	0	-0.107	-0.042	38.735	0.004	0.004	0.000	0.000	0.000	0.000
279	A	284	GLY	0	-0.016	-0.001	37.578	0.003	0.003	0.000	0.000	0.000	0.000
280	A	285	SER	0	-0.064	-0.037	36.758	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	286	SER	0	-0.023	-0.022	36.604	0.005	0.005	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.950	-0.978	38.798	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	288	ALA	0	0.012	0.018	41.248	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.047	-0.029	42.058	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.998	0.982	43.513	0.049	0.049	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.698	-0.804	38.301	-0.066	-0.066	0.000	0.000	0.000	0.000
287	A	292	ARG	1	0.869	0.930	41.451	0.050	0.050	0.000	0.000	0.000	0.000
288	A	293	TYR	0	-0.079	-0.059	43.299	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.860	-0.934	42.136	-0.051	-0.051	0.000	0.000	0.000	0.000
290	A	295	PHE	0	-0.028	-0.016	37.896	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	MET	0	-0.020	-0.031	41.956	0.000	0.000	0.000	0.000	0.000	0.000
292	A	297	LYS	1	0.881	0.932	45.339	0.041	0.041	0.000	0.000	0.000	0.000
293	A	298	PHE	0	0.045	0.013	39.327	0.001	0.001	0.000	0.000	0.000	0.000
294	A	299	GLN	0	-0.042	-0.019	40.442	0.000	0.000	0.000	0.000	0.000	0.000
295	A	300	VAL	0	-0.054	-0.026	44.626	0.001	0.001	0.000	0.000	0.000	0.000
296	A	301	PHE	0	0.039	0.022	43.048	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	GLN	0	0.033	0.002	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	303	TRP	0	-0.060	-0.025	44.699	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	LEU	0	-0.018	-0.018	47.776	0.001	0.001	0.000	0.000	0.000	0.000
300	A	305	ILE	0	0.034	0.023	43.292	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	GLY	0	0.027	0.049	46.521	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	ALA	0	0.010	0.025	41.439	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	THR	0	-0.039	-0.046	41.638	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.720	-0.808	35.120	-0.079	-0.079	0.000	0.000	0.000	0.000
305	A	310	GLY	0	0.033	0.040	36.097	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	HIS	0	-0.058	-0.069	30.848	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.010	-0.023	31.351	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	313	LYS	1	0.776	0.863	24.200	0.158	0.158	0.000	0.000	0.000	0.000
309	A	314	ASN	0	0.002	0.018	29.924	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	315	PHE	0	-0.028	-0.009	32.135	0.007	0.007	0.000	0.000	0.000	0.000
311	A	316	SER	0	0.015	-0.010	29.398	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	317	VAL	0	-0.038	-0.004	29.682	0.009	0.009	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.004	0.000	29.261	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	319	ILE	0	-0.003	0.015	25.059	0.006	0.006	0.000	0.000	0.000	0.000
315	A	320	GLN	0	0.015	-0.016	28.363	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	321	ALA	0	0.013	-0.003	29.416	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	322	GLY	0	0.006	0.003	29.401	0.004	0.004	0.000	0.000	0.000	0.000
318	A	323	GLY	0	-0.016	-0.018	28.888	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	324	SER	0	-0.046	-0.009	29.757	0.002	0.002	0.000	0.000	0.000	0.000
320	A	325	TYR	0	-0.026	-0.027	31.390	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	326	ARG	1	0.944	0.987	33.098	0.071	0.071	0.000	0.000	0.000	0.000
322	A	327	LEU	0	0.007	-0.007	33.811	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	328	THR	0	-0.079	-0.025	30.674	0.000	0.000	0.000	0.000	0.000	0.000
324	A	329	PRO	0	-0.075	-0.036	33.992	0.002	0.002	0.000	0.000	0.000	0.000
325	A	330	PHE	0	0.040	0.024	34.925	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	331	TYR	0	-0.018	-0.021	30.119	0.002	0.002	0.000	0.000	0.000	0.000
327	A	332	ASP	-1	-0.831	-0.909	31.243	-0.096	-0.096	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.029	0.010	34.818	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.048	0.012	36.519	0.002	0.002	0.000	0.000	0.000	0.000
330	A	335	SER	0	-0.031	-0.055	40.219	0.000	0.000	0.000	0.000	0.000	0.000
331	A	336	ALA	0	0.026	-0.016	43.588	0.000	0.000	0.000	0.000	0.000	0.000
332	A	337	PHE	0	-0.016	-0.011	44.640	0.002	0.002	0.000	0.000	0.000	0.000
333	A	338	PRO	0	-0.059	-0.034	45.541	0.002	0.002	0.000	0.000	0.000	0.000
334	A	339	VAL	0	-0.007	0.016	43.586	0.001	0.001	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.088	-0.022	46.778	0.001	0.001	0.000	0.000	0.000	0.000
336	A	341	GLY	0	0.048	0.016	50.241	0.001	0.001	0.000	0.000	0.000	0.000
337	A	342	GLY	0	-0.043	-0.011	52.490	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	THR	0	-0.025	-0.021	52.796	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.001	0.003	50.065	0.000	0.000	0.000	0.000	0.000	0.000
340	A	345	ILE	0	-0.002	0.018	46.451	0.000	0.000	0.000	0.000	0.000	0.000
341	A	346	HIS	0	0.082	0.028	49.611	0.001	0.001	0.000	0.000	0.000	0.000
342	A	347	ILE	0	0.042	0.026	50.526	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	348	SER	0	-0.085	-0.058	51.040	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	349	ASP	-1	-0.901	-0.954	47.938	-0.037	-0.037	0.000	0.000	0.000	0.000
345	A	350	LEU	0	-0.026	0.008	45.734	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	351	LYS	1	0.901	0.926	44.399	0.046	0.046	0.000	0.000	0.000	0.000
347	A	352	LEU	0	0.014	0.008	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	353	ALA	0	0.027	0.026	37.863	0.000	0.000	0.000	0.000	0.000	0.000
349	A	354	MET	0	-0.052	-0.013	36.118	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	GLY	0	-0.060	-0.029	41.038	0.003	0.003	0.000	0.000	0.000	0.000
351	A	356	LEU	0	-0.009	-0.001	44.512	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	357	ASN	0	-0.037	-0.034	45.354	0.000	0.000	0.000	0.000	0.000	0.000
353	A	358	ALA	0	0.030	0.025	47.945	0.001	0.001	0.000	0.000	0.000	0.000
354	A	359	SER	0	-0.013	-0.027	51.719	0.001	0.001	0.000	0.000	0.000	0.000
355	A	360	LYS	1	0.959	0.972	52.797	0.030	0.030	0.000	0.000	0.000	0.000
356	A	361	GLY	0	0.050	0.036	49.618	0.000	0.000	0.000	0.000	0.000	0.000
357	A	362	LYS	1	0.895	0.956	42.422	0.055	0.055	0.000	0.000	0.000	0.000
358	A	363	LYS	1	0.917	0.977	47.860	0.036	0.036	0.000	0.000	0.000	0.000
359	A	364	THR	0	0.083	0.034	44.198	0.000	0.000	0.000	0.000	0.000	0.000
360	A	365	ALA	0	-0.023	-0.006	47.020	0.000	0.000	0.000	0.000	0.000	0.000
361	A	366	ILE	0	0.134	0.067	45.732	0.002	0.002	0.000	0.000	0.000	0.000
362	A	367	ASP	-1	-0.762	-0.852	49.915	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	368	LYS	1	0.877	0.930	52.708	0.036	0.036	0.000	0.000	0.000	0.000
364	A	369	ILE	0	-0.053	-0.006	48.960	0.001	0.001	0.000	0.000	0.000	0.000
365	A	370	TYR	0	-0.031	-0.022	53.286	0.001	0.001	0.000	0.000	0.000	0.000
366	A	371	PRO	0	0.135	0.058	54.539	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	372	ARG	1	1.004	1.010	55.211	0.029	0.029	0.000	0.000	0.000	0.000
368	A	373	HIS	0	-0.030	-0.015	52.122	0.000	0.000	0.000	0.000	0.000	0.000
369	A	374	PHE	0	0.077	0.035	47.818	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	375	LEU	0	0.056	0.033	51.738	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.046	-0.016	53.834	0.000	0.000	0.000	0.000	0.000	0.000
372	A	377	THR	0	0.013	-0.009	47.277	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	378	ALA	0	0.034	0.012	49.514	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	379	LYS	1	0.971	0.995	50.626	0.032	0.032	0.000	0.000	0.000	0.000
375	A	380	VAL	0	-0.066	-0.032	48.271	0.000	0.000	0.000	0.000	0.000	0.000
376	A	381	LEU	0	-0.045	-0.004	44.550	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	382	ARG	1	0.923	0.963	47.287	0.037	0.037	0.000	0.000	0.000	0.000
378	A	383	PHE	0	0.002	0.011	47.621	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	384	PRO	0	0.004	-0.017	49.616	0.001	0.001	0.000	0.000	0.000	0.000
380	A	385	GLU	-1	-0.839	-0.918	53.019	-0.030	-0.030	0.000	0.000	0.000	0.000
381	A	386	VAL	0	0.020	0.008	55.380	0.000	0.000	0.000	0.000	0.000	0.000
382	A	387	GLN	0	0.034	0.011	49.863	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	388	MET	0	-0.005	0.014	50.467	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	389	HIS	0	0.042	0.059	52.970	0.000	0.000	0.000	0.000	0.000	0.000
385	A	390	GLU	-1	-0.898	-0.917	53.235	-0.034	-0.034	0.000	0.000	0.000	0.000
386	A	391	ILE	0	-0.015	-0.006	48.747	0.000	0.000	0.000	0.000	0.000	0.000
387	A	392	LEU	0	-0.043	-0.030	52.549	0.000	0.000	0.000	0.000	0.000	0.000
388	A	393	SER	0	0.030	0.011	54.672	0.001	0.001	0.000	0.000	0.000	0.000
389	A	394	ASP	-1	-0.878	-0.912	52.518	-0.034	-0.034	0.000	0.000	0.000	0.000
390	A	395	PHE	0	0.051	0.018	48.111	0.000	0.000	0.000	0.000	0.000	0.000
391	A	396	ALA	0	-0.031	-0.020	54.256	0.001	0.001	0.000	0.000	0.000	0.000
392	A	397	ARG	1	0.892	0.954	57.842	0.027	0.027	0.000	0.000	0.000	0.000
393	A	398	MET	0	0.030	0.019	54.475	0.001	0.001	0.000	0.000	0.000	0.000
394	A	399	ILE	0	-0.031	0.009	51.610	0.000	0.000	0.000	0.000	0.000	0.000
395	A	400	PRO	0	0.013	-0.015	55.012	0.000	0.000	0.000	0.000	0.000	0.000
396	A	401	ALA	0	0.058	0.043	57.228	0.000	0.000	0.000	0.000	0.000	0.000
397	A	402	ALA	0	0.038	0.023	51.839	0.000	0.000	0.000	0.000	0.000	0.000
398	A	403	LEU	0	-0.041	-0.024	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	404	ASP	-1	-0.882	-0.938	53.701	-0.026	-0.026	0.000	0.000	0.000	0.000
400	A	405	ASN	0	-0.085	-0.052	53.521	0.001	0.001	0.000	0.000	0.000	0.000
401	A	406	VAL	0	-0.008	0.001	48.499	0.000	0.000	0.000	0.000	0.000	0.000
402	A	407	LYS	1	0.864	0.931	51.098	0.028	0.028	0.000	0.000	0.000	0.000
403	A	408	THR	0	-0.048	-0.021	52.964	0.001	0.001	0.000	0.000	0.000	0.000
404	A	409	SER	0	-0.098	-0.051	49.914	0.000	0.000	0.000	0.000	0.000	0.000
405	A	410	LEU	0	-0.046	-0.013	47.736	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	411	PRO	0	-0.006	0.000	45.972	0.001	0.001	0.000	0.000	0.000	0.000
407	A	412	THR	0	0.025	-0.009	49.047	0.000	0.000	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.849	-0.907	46.656	-0.033	-0.033	0.000	0.000	0.000	0.000
409	A	414	PHE	0	0.024	0.011	45.304	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	415	PRO	0	0.004	0.012	46.354	0.002	0.002	0.000	0.000	0.000	0.000
411	A	416	GLU	-1	-0.848	-0.943	49.562	-0.026	-0.026	0.000	0.000	0.000	0.000
412	A	417	ASN	0	-0.006	-0.003	48.442	0.000	0.000	0.000	0.000	0.000	0.000
413	A	418	VAL	0	0.012	0.020	45.967	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	419	VAL	0	0.036	0.023	49.054	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	420	THR	0	0.004	0.004	51.234	0.000	0.000	0.000	0.000	0.000	0.000
416	A	421	ALA	0	-0.026	-0.001	50.166	0.000	0.000	0.000	0.000	0.000	0.000
417	A	422	VAL	0	0.018	-0.001	47.184	0.000	0.000	0.000	0.000	0.000	0.000
418	A	423	GLU	-1	-0.803	-0.905	50.488	-0.029	-0.029	0.000	0.000	0.000	0.000
419	A	424	SER	0	-0.057	-0.034	53.636	0.000	0.000	0.000	0.000	0.000	0.000
420	A	425	ASN	0	-0.040	-0.032	51.995	0.001	0.001	0.000	0.000	0.000	0.000
421	A	426	VAL	0	0.037	0.034	50.380	0.000	0.000	0.000	0.000	0.000	0.000
422	A	427	LEU	0	0.011	0.008	53.067	0.001	0.001	0.000	0.000	0.000	0.000
423	A	428	ARG	1	0.829	0.901	55.421	0.031	0.031	0.000	0.000	0.000	0.000
424	A	429	LEU	0	-0.067	-0.037	51.446	0.001	0.001	0.000	0.000	0.000	0.000
425	A	430	HIS	0	-0.002	-0.015	55.573	0.000	0.000	0.000	0.000	0.000	0.000
426	A	431	GLY	0	0.039	0.030	56.715	0.001	0.001	0.000	0.000	0.000	0.000
427	A	432	ARG	1	0.702	0.819	55.305	0.033	0.033	0.000	0.000	0.000	0.000
428	A	433	LEU	0	-0.001	0.008	54.195	0.000	0.000	0.000	0.000	0.000	0.000
429	A	434	SER	0	0.044	0.007	58.793	0.001	0.001	0.000	0.000	0.000	0.000
430	A	435	ARG	1	0.897	0.952	61.359	0.027	0.027	0.000	0.000	0.000	0.000
431	A	436	GLU	-1	-0.963	-0.979	60.261	-0.028	-0.028	0.000	0.000	0.000	0.000
432	A	437	TYR	0	-0.077	-0.096	58.332	0.000	0.000	0.000	0.000	0.000	0.000
433	A	438	NME	0	-0.019	0.018	62.186	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:1:ACE )