FMO DATABASE

FMODB ID: 63JGZ

Calculation Name: 3MP7-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZK2

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	410
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6443800.43839
FMO2-HF: Nuclear repulsion	6290231.047126
FMO2-HF: Total energy	-153569.391263
FMO2-MP2: Total energy	-154027.927449

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:25:ACE )

Summations of interaction energy for fragment #1(A:25: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.
38.357	-10.646	24.218	31.266	-6.48	-0.016

Interaction energy analysis for fragmet #1(A:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : -0.102

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	27	ARG	1	0.952	0.943	2.400	10.021	-1.795	-0.076	13.746	-1.853	-0.010
4	A	28	GLU	-1	-0.849	-0.926	3.913	0.063	0.221	0.001	-0.053	-0.107	0.000
5	A	29	ARG	1	0.918	1.071	2.102	27.487	-10.035	24.293	17.608	-4.378	-0.006
6	A	30	PHE	0	0.025	0.003	5.098	0.083	0.260	0.000	-0.035	-0.142	0.000
7	A	31	MET	0	-0.020	0.002	6.803	0.294	0.294	0.000	0.000	0.000	0.000
8	A	32	TRP	0	0.039	0.022	8.589	0.083	0.083	0.000	0.000	0.000	0.000
9	A	33	THR	0	0.005	0.005	9.947	0.034	0.034	0.000	0.000	0.000	0.000
10	A	34	GLY	0	0.026	0.026	11.130	0.058	0.058	0.000	0.000	0.000	0.000
11	A	35	VAL	0	0.011	-0.008	12.950	0.049	0.049	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.032	0.021	14.517	0.035	0.035	0.000	0.000	0.000	0.000
13	A	37	LEU	0	-0.012	-0.006	15.669	0.023	0.023	0.000	0.000	0.000	0.000
14	A	38	ILE	0	-0.013	-0.013	16.043	0.023	0.023	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.031	0.021	18.936	0.019	0.019	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.022	0.001	20.325	0.016	0.016	0.000	0.000	0.000	0.000
17	A	41	TYR	0	-0.048	-0.061	20.229	0.005	0.005	0.000	0.000	0.000	0.000
18	A	42	VAL	0	0.022	0.025	23.391	0.008	0.008	0.000	0.000	0.000	0.000
19	A	43	LEU	0	-0.023	-0.020	23.527	0.010	0.010	0.000	0.000	0.000	0.000
20	A	44	ALA	0	-0.039	-0.021	26.292	0.006	0.006	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.965	-0.978	27.971	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	46	ILE	0	-0.030	0.001	28.998	0.006	0.006	0.000	0.000	0.000	0.000
23	A	47	PRO	0	0.005	0.003	31.522	0.000	0.000	0.000	0.000	0.000	0.000
24	A	48	VAL	0	-0.054	-0.022	34.695	0.003	0.003	0.000	0.000	0.000	0.000
25	A	49	TYR	0	0.009	0.004	36.887	0.000	0.000	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.016	0.014	39.988	0.000	0.000	0.000	0.000	0.000	0.000
27	A	51	ILE	0	0.059	0.013	38.865	0.001	0.001	0.000	0.000	0.000	0.000
28	A	52	PRO	0	-0.057	-0.015	42.167	0.001	0.001	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.943	-0.955	43.899	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	54	ARG	1	0.935	0.960	43.059	0.028	0.028	0.000	0.000	0.000	0.000
31	A	55	ILE	0	-0.022	-0.004	38.941	0.002	0.002	0.000	0.000	0.000	0.000
32	A	56	GLN	0	-0.034	-0.016	41.949	0.001	0.001	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.824	-0.904	36.601	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	58	TYR	0	0.002	0.013	39.134	0.001	0.001	0.000	0.000	0.000	0.000
35	A	59	PHE	0	-0.046	-0.019	32.774	0.000	0.000	0.000	0.000	0.000	0.000
36	A	60	GLN	0	0.060	0.037	36.765	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	61	PHE	0	-0.009	0.001	33.694	0.000	0.000	0.000	0.000	0.000	0.000
38	A	62	LEU	0	0.033	-0.026	33.548	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	63	ARG	1	0.789	0.907	31.333	0.054	0.054	0.000	0.000	0.000	0.000
40	A	64	VAL	0	-0.031	-0.009	29.392	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	65	VAL	0	-0.002	-0.009	27.722	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.007	-0.007	27.508	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	67	ALA	0	0.012	0.026	25.239	0.001	0.001	0.000	0.000	0.000	0.000
44	A	68	GLY	0	0.052	0.020	26.484	0.008	0.008	0.000	0.000	0.000	0.000
45	A	69	ARG	1	0.917	0.954	28.252	0.063	0.063	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.004	-0.017	31.191	0.004	0.004	0.000	0.000	0.000	0.000
47	A	71	GLY	0	0.028	0.004	34.833	0.000	0.000	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.012	0.011	31.012	0.001	0.001	0.000	0.000	0.000	0.000
49	A	73	ILE	0	0.051	0.014	28.593	0.003	0.003	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.002	0.007	25.564	0.001	0.001	0.000	0.000	0.000	0.000
51	A	75	THR	0	-0.049	-0.013	29.770	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	76	LEU	0	0.009	0.002	31.399	0.002	0.002	0.000	0.000	0.000	0.000
53	A	77	GLY	0	0.043	0.025	27.635	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	78	ILE	0	-0.019	-0.011	23.917	0.002	0.002	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.003	0.020	27.135	0.003	0.003	0.000	0.000	0.000	0.000
56	A	80	PRO	0	0.041	0.019	29.250	0.002	0.002	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.018	-0.014	23.794	0.003	0.003	0.000	0.000	0.000	0.000
58	A	82	VAL	0	-0.018	-0.028	27.149	0.003	0.003	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.012	-0.013	29.108	0.004	0.004	0.000	0.000	0.000	0.000
60	A	84	ALA	0	-0.023	-0.008	29.624	0.004	0.004	0.000	0.000	0.000	0.000
61	A	85	GLY	0	0.025	0.008	28.825	0.003	0.003	0.000	0.000	0.000	0.000
62	A	86	ILE	0	-0.003	0.004	29.727	0.002	0.002	0.000	0.000	0.000	0.000
63	A	87	ILE	0	0.017	0.009	32.774	0.003	0.003	0.000	0.000	0.000	0.000
64	A	88	LEU	0	-0.066	-0.014	29.673	0.003	0.003	0.000	0.000	0.000	0.000
65	A	89	GLN	0	-0.063	-0.053	30.027	0.001	0.001	0.000	0.000	0.000	0.000
66	A	90	LEU	0	-0.076	-0.018	33.611	0.002	0.002	0.000	0.000	0.000	0.000
67	A	91	NME	0	0.014	0.021	37.021	0.002	0.002	0.000	0.000	0.000	0.000
68	A	113	ACE	0	0.013	-0.005	32.876	0.000	0.000	0.000	0.000	0.000	0.000
69	A	114	GLN	0	0.011	-0.015	27.736	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	115	ARG	1	1.039	1.023	22.528	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	116	VAL	0	0.032	0.000	28.256	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	117	PHE	0	0.059	0.052	31.605	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	118	SER	0	0.090	0.036	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	119	VAL	0	-0.004	0.004	29.256	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	120	PHE	0	-0.009	-0.008	31.495	0.000	0.000	0.000	0.000	0.000	0.000
76	A	121	MET	0	0.025	0.017	32.640	0.000	0.000	0.000	0.000	0.000	0.000
77	A	122	CYS	0	-0.081	-0.019	30.344	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	123	PHE	0	-0.002	-0.014	33.080	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	124	PHE	0	-0.028	-0.014	36.613	0.000	0.000	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.854	-0.953	33.932	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	126	ALA	0	-0.013	-0.009	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	127	ALA	0	-0.006	0.006	37.714	0.000	0.000	0.000	0.000	0.000	0.000
83	A	128	VAL	0	0.061	0.030	39.848	0.001	0.001	0.000	0.000	0.000	0.000
84	A	129	TRP	0	-0.061	-0.038	36.379	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	130	ILE	0	-0.042	-0.052	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	131	LEU	0	-0.018	0.003	43.515	0.001	0.001	0.000	0.000	0.000	0.000
87	A	132	GLY	0	-0.026	0.022	45.343	0.001	0.001	0.000	0.000	0.000	0.000
88	A	133	GLY	0	0.049	0.029	46.503	0.000	0.000	0.000	0.000	0.000	0.000
89	A	134	ALA	0	-0.040	-0.023	41.439	0.000	0.000	0.000	0.000	0.000	0.000
90	A	135	PHE	0	0.044	0.002	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	136	GLY	0	0.040	0.021	44.001	0.001	0.001	0.000	0.000	0.000	0.000
92	A	137	ARG	1	0.773	0.863	44.647	0.024	0.024	0.000	0.000	0.000	0.000
93	A	138	VAL	0	0.036	0.042	47.734	0.000	0.000	0.000	0.000	0.000	0.000
94	A	139	GLY	0	0.044	0.025	48.453	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	140	VAL	0	-0.062	-0.051	49.550	0.000	0.000	0.000	0.000	0.000	0.000
96	A	141	ASP	-1	-0.880	-0.934	51.611	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.024	-0.017	52.928	0.000	0.000	0.000	0.000	0.000	0.000
98	A	143	THR	0	-0.024	-0.017	53.621	0.001	0.001	0.000	0.000	0.000	0.000
99	A	144	TYR	0	0.026	0.019	48.335	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	145	ALA	0	0.045	0.008	48.692	0.001	0.001	0.000	0.000	0.000	0.000
101	A	146	ILE	0	0.022	0.012	43.469	0.000	0.000	0.000	0.000	0.000	0.000
102	A	147	ALA	0	0.022	0.000	43.984	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	148	VAL	0	0.033	0.023	42.878	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	149	LEU	0	0.016	0.002	40.102	0.000	0.000	0.000	0.000	0.000	0.000
105	A	150	MET	0	-0.032	-0.003	39.201	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	151	ILE	0	0.016	-0.002	37.998	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	152	LEU	0	-0.004	0.019	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	153	GLN	0	0.029	-0.014	34.529	0.001	0.001	0.000	0.000	0.000	0.000
109	A	154	LEU	0	-0.030	-0.002	33.225	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	155	ALA	0	0.021	0.031	33.354	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	156	MET	0	-0.030	-0.028	30.036	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	157	GLY	0	0.054	0.036	29.058	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	158	GLY	0	0.010	0.003	27.912	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	159	ILE	0	0.000	-0.016	26.790	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	160	VAL	0	-0.018	-0.019	24.882	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.001	0.011	22.730	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	162	ILE	0	0.001	0.005	21.884	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	163	ILE	0	-0.023	0.006	20.692	0.002	0.002	0.000	0.000	0.000	0.000
119	A	164	LEU	0	-0.029	-0.010	18.169	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	165	ASP	-1	-0.893	-0.976	17.321	-0.110	-0.110	0.000	0.000	0.000	0.000
121	A	166	GLU	-1	-0.952	-0.969	17.232	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	167	LEU	0	-0.079	-0.036	14.331	0.010	0.010	0.000	0.000	0.000	0.000
123	A	168	VAL	0	-0.049	-0.033	12.795	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	169	SER	0	-0.027	-0.003	12.441	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	170	LYS	1	0.905	0.950	12.136	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	171	TRP	0	-0.041	-0.010	10.379	0.032	0.032	0.000	0.000	0.000	0.000
127	A	172	GLY	0	0.021	0.011	8.316	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	173	ILE	0	-0.055	-0.013	6.624	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	174	GLY	0	0.052	0.020	9.137	0.038	0.038	0.000	0.000	0.000	0.000
130	A	175	SER	0	0.037	0.032	12.638	0.031	0.031	0.000	0.000	0.000	0.000
131	A	176	GLY	0	0.086	0.041	15.978	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	177	ILE	0	-0.014	-0.010	17.782	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	178	SER	0	-0.015	-0.032	17.781	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	179	LEU	0	0.018	0.023	14.575	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	180	PHE	0	0.024	-0.002	18.045	0.002	0.002	0.000	0.000	0.000	0.000
136	A	181	ILE	0	-0.028	-0.008	21.442	0.005	0.005	0.000	0.000	0.000	0.000
137	A	182	ALA	0	0.020	0.011	19.516	0.005	0.005	0.000	0.000	0.000	0.000
138	A	183	ALA	0	0.016	0.025	19.942	0.007	0.007	0.000	0.000	0.000	0.000
139	A	184	GLY	0	0.039	0.031	21.451	0.008	0.008	0.000	0.000	0.000	0.000
140	A	185	VAL	0	0.000	0.009	24.745	0.008	0.008	0.000	0.000	0.000	0.000
141	A	186	SER	0	-0.005	-0.016	21.744	0.001	0.001	0.000	0.000	0.000	0.000
142	A	187	GLN	0	0.000	0.007	23.892	0.006	0.006	0.000	0.000	0.000	0.000
143	A	188	THR	0	-0.074	-0.024	25.579	0.011	0.011	0.000	0.000	0.000	0.000
144	A	189	ILE	0	0.047	0.034	25.941	0.006	0.006	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.024	0.008	24.175	0.008	0.008	0.000	0.000	0.000	0.000
146	A	191	THR	0	-0.027	-0.026	27.668	0.006	0.006	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.968	0.980	29.992	0.072	0.072	0.000	0.000	0.000	0.000
148	A	193	SER	0	-0.006	0.001	30.326	0.005	0.005	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.059	-0.043	28.103	0.005	0.005	0.000	0.000	0.000	0.000
150	A	195	ASN	0	0.059	0.024	31.283	0.000	0.000	0.000	0.000	0.000	0.000
151	A	196	PRO	0	0.001	-0.018	32.053	0.004	0.004	0.000	0.000	0.000	0.000
152	A	197	LEU	0	-0.002	0.022	34.245	0.003	0.003	0.000	0.000	0.000	0.000
153	A	198	THR	0	-0.021	-0.035	37.444	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	199	ASP	-1	-0.833	-0.908	39.557	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	200	PRO	0	-0.043	-0.019	41.827	0.000	0.000	0.000	0.000	0.000	0.000
156	A	201	ASN	0	-0.015	-0.010	41.316	0.002	0.002	0.000	0.000	0.000	0.000
157	A	202	ILE	0	-0.011	-0.020	45.525	0.002	0.002	0.000	0.000	0.000	0.000
158	A	203	ILE	0	-0.069	-0.030	47.193	0.001	0.001	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.845	-0.936	46.831	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	205	PRO	0	-0.051	0.025	46.672	0.001	0.001	0.000	0.000	0.000	0.000
161	A	206	LEU	0	0.007	-0.011	49.663	0.001	0.001	0.000	0.000	0.000	0.000
162	A	207	THR	0	-0.050	-0.043	47.956	0.001	0.001	0.000	0.000	0.000	0.000
163	A	208	GLY	0	0.037	0.037	50.831	0.001	0.001	0.000	0.000	0.000	0.000
164	A	209	GLN	0	-0.019	-0.024	47.837	0.000	0.000	0.000	0.000	0.000	0.000
165	A	210	PRO	0	-0.019	-0.037	44.481	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	211	ALA	0	0.037	0.047	44.309	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	212	ILE	0	-0.050	-0.023	37.988	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	213	VAL	0	0.047	0.032	35.706	0.000	0.000	0.000	0.000	0.000	0.000
169	A	214	GLY	0	-0.044	-0.029	35.148	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	215	ALA	0	0.062	0.043	35.637	0.003	0.003	0.000	0.000	0.000	0.000
171	A	216	ILE	0	0.006	-0.015	32.139	0.003	0.003	0.000	0.000	0.000	0.000
172	A	217	PRO	0	-0.020	-0.004	34.569	0.003	0.003	0.000	0.000	0.000	0.000
173	A	218	TYR	0	0.009	0.006	37.594	0.004	0.004	0.000	0.000	0.000	0.000
174	A	219	PHE	0	0.021	-0.001	38.347	0.003	0.003	0.000	0.000	0.000	0.000
175	A	220	ILE	0	-0.003	-0.007	36.008	0.002	0.002	0.000	0.000	0.000	0.000
176	A	221	GLN	0	-0.037	-0.015	40.598	0.005	0.005	0.000	0.000	0.000	0.000
177	A	222	HIS	1	0.829	0.872	43.167	0.041	0.041	0.000	0.000	0.000	0.000
178	A	223	ILE	0	0.015	0.025	42.711	0.002	0.002	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.075	-0.022	42.884	0.002	0.002	0.000	0.000	0.000	0.000
180	A	225	LYS	1	0.865	0.936	46.665	0.036	0.036	0.000	0.000	0.000	0.000
181	A	226	GLY	0	0.026	0.023	48.217	0.001	0.001	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.850	-0.905	48.037	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	228	LEU	0	0.043	0.011	45.935	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	229	TRP	0	-0.098	-0.053	46.133	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	GLY	0	0.078	0.057	43.609	0.001	0.001	0.000	0.000	0.000	0.000
186	A	231	ALA	0	0.022	-0.008	42.168	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	232	ILE	0	-0.016	-0.024	42.508	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	233	TYR	0	-0.007	0.009	40.561	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	234	ARG	1	0.810	0.918	42.417	0.043	0.043	0.000	0.000	0.000	0.000
190	A	235	GLY	0	0.078	0.003	45.813	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	GLY	0	-0.006	0.013	43.285	0.000	0.000	0.000	0.000	0.000	0.000
192	A	237	SER	0	-0.026	-0.010	40.837	0.000	0.000	0.000	0.000	0.000	0.000
193	A	238	ALA	0	0.037	0.006	40.470	0.002	0.002	0.000	0.000	0.000	0.000
194	A	239	PRO	0	-0.036	-0.022	36.178	0.000	0.000	0.000	0.000	0.000	0.000
195	A	240	ASP	-1	-0.704	-0.822	38.363	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	241	MET	0	-0.039	-0.012	36.296	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	242	LEU	0	-0.018	-0.020	37.738	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	243	SER	0	0.055	0.049	36.461	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	244	VAL	0	0.000	0.002	32.387	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	245	VAL	0	0.004	0.008	33.035	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	246	ALA	0	0.046	0.045	34.228	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	247	THR	0	-0.030	-0.036	29.521	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	248	ILE	0	-0.006	0.009	29.544	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	249	VAL	0	-0.003	-0.006	30.476	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	250	VAL	0	0.000	-0.019	30.823	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	251	PHE	0	-0.038	-0.022	22.533	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	252	PHE	0	0.011	-0.002	27.168	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	253	ILE	0	-0.016	0.005	29.256	0.001	0.001	0.000	0.000	0.000	0.000
209	A	254	VAL	0	0.006	-0.010	25.932	0.001	0.001	0.000	0.000	0.000	0.000
210	A	255	VAL	0	0.036	0.027	23.398	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	256	TYR	0	-0.009	0.002	25.760	0.001	0.001	0.000	0.000	0.000	0.000
212	A	257	PHE	0	-0.002	-0.029	28.354	0.004	0.004	0.000	0.000	0.000	0.000
213	A	258	GLU	-1	-0.883	-0.949	22.758	-0.133	-0.133	0.000	0.000	0.000	0.000
214	A	259	SER	0	-0.087	-0.032	24.007	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	260	MET	0	-0.017	0.006	25.051	0.004	0.004	0.000	0.000	0.000	0.000
216	A	261	ARG	1	0.819	0.904	20.572	0.107	0.107	0.000	0.000	0.000	0.000
217	A	262	VAL	0	-0.009	0.003	27.560	0.004	0.004	0.000	0.000	0.000	0.000
218	A	263	GLU	-1	-0.917	-0.960	28.182	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	264	ILE	0	-0.021	-0.014	29.245	0.004	0.004	0.000	0.000	0.000	0.000
220	A	265	NME	0	0.022	0.010	29.425	0.000	0.000	0.000	0.000	0.000	0.000
221	A	276	ACE	0	0.021	0.003	26.524	0.000	0.000	0.000	0.000	0.000	0.000
222	A	277	TYR	0	-0.066	-0.036	25.476	0.002	0.002	0.000	0.000	0.000	0.000
223	A	278	PRO	0	0.023	0.023	22.640	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	279	ILE	0	-0.045	-0.022	25.853	0.000	0.000	0.000	0.000	0.000	0.000
225	A	280	ARG	1	0.880	0.907	20.169	0.102	0.102	0.000	0.000	0.000	0.000
226	A	281	PHE	0	0.127	0.099	26.777	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	282	LEU	0	0.065	0.051	27.243	0.005	0.005	0.000	0.000	0.000	0.000
228	A	283	TYR	0	-0.110	-0.087	27.494	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	284	VAL	0	0.030	0.022	27.696	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	285	SER	0	-0.007	-0.012	25.717	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	286	ASN	0	0.047	0.003	25.783	0.009	0.009	0.000	0.000	0.000	0.000
232	A	287	ILE	0	0.005	0.019	27.879	0.002	0.002	0.000	0.000	0.000	0.000
233	A	288	PRO	0	0.003	0.007	30.231	0.003	0.003	0.000	0.000	0.000	0.000
234	A	289	ILE	0	0.035	0.018	31.670	0.002	0.002	0.000	0.000	0.000	0.000
235	A	290	ILE	0	-0.011	-0.006	29.375	0.002	0.002	0.000	0.000	0.000	0.000
236	A	291	LEU	0	0.022	0.013	32.512	0.003	0.003	0.000	0.000	0.000	0.000
237	A	292	THR	0	-0.044	-0.009	34.897	0.004	0.004	0.000	0.000	0.000	0.000
238	A	293	PHE	0	0.028	0.006	34.307	0.002	0.002	0.000	0.000	0.000	0.000
239	A	294	ALA	0	0.008	0.018	35.008	0.001	0.001	0.000	0.000	0.000	0.000
240	A	295	LEU	0	-0.027	-0.013	36.927	0.003	0.003	0.000	0.000	0.000	0.000
241	A	296	TYR	0	-0.012	-0.015	40.188	0.003	0.003	0.000	0.000	0.000	0.000
242	A	297	ALA	0	0.003	0.014	38.951	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	ASN	0	0.008	-0.002	39.247	0.003	0.003	0.000	0.000	0.000	0.000
244	A	299	ILE	0	-0.020	-0.007	42.658	0.002	0.002	0.000	0.000	0.000	0.000
245	A	300	GLN	0	0.025	0.001	43.358	0.002	0.002	0.000	0.000	0.000	0.000
246	A	301	LEU	0	-0.021	0.004	42.397	0.001	0.001	0.000	0.000	0.000	0.000
247	A	302	TRP	0	-0.005	-0.041	43.099	0.001	0.001	0.000	0.000	0.000	0.000
248	A	303	ALA	0	-0.013	0.002	48.060	0.001	0.001	0.000	0.000	0.000	0.000
249	A	304	ARG	1	0.973	0.999	46.876	0.026	0.026	0.000	0.000	0.000	0.000
250	A	305	VAL	0	-0.033	-0.020	48.467	0.001	0.001	0.000	0.000	0.000	0.000
251	A	306	LEU	0	-0.029	-0.024	51.342	0.001	0.001	0.000	0.000	0.000	0.000
252	A	307	ASP	-1	-0.864	-0.932	53.619	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	308	ARG	1	0.941	0.994	54.070	0.018	0.018	0.000	0.000	0.000	0.000
254	A	309	LEU	0	-0.058	-0.050	53.883	0.000	0.000	0.000	0.000	0.000	0.000
255	A	310	GLY	0	0.002	0.022	56.800	0.001	0.001	0.000	0.000	0.000	0.000
256	A	311	HIS	0	0.011	0.006	58.594	0.000	0.000	0.000	0.000	0.000	0.000
257	A	312	PRO	0	0.061	0.024	56.234	0.000	0.000	0.000	0.000	0.000	0.000
258	A	313	TRP	0	-0.064	-0.023	55.199	0.000	0.000	0.000	0.000	0.000	0.000
259	A	314	LEU	0	0.011	0.005	49.660	0.000	0.000	0.000	0.000	0.000	0.000
260	A	315	GLY	0	-0.019	-0.026	52.931	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	316	ARG	1	0.906	0.963	54.366	0.017	0.017	0.000	0.000	0.000	0.000
262	A	317	PHE	0	-0.010	0.003	48.101	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	318	ASP	-1	-0.882	-0.938	54.368	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	319	PRO	0	-0.003	-0.010	55.453	0.000	0.000	0.000	0.000	0.000	0.000
265	A	320	THR	0	-0.015	-0.011	57.030	0.000	0.000	0.000	0.000	0.000	0.000
266	A	321	THR	0	-0.009	-0.020	53.373	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	GLY	0	0.024	0.035	53.043	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	323	SER	0	-0.044	-0.038	49.629	0.000	0.000	0.000	0.000	0.000	0.000
269	A	324	PRO	0	0.035	0.031	50.060	0.000	0.000	0.000	0.000	0.000	0.000
270	A	325	ILE	0	-0.018	-0.004	50.108	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	326	SER	0	0.007	-0.013	52.984	0.001	0.001	0.000	0.000	0.000	0.000
272	A	327	GLY	0	0.007	-0.003	54.649	0.001	0.001	0.000	0.000	0.000	0.000
273	A	328	PHE	0	-0.008	0.005	48.458	0.000	0.000	0.000	0.000	0.000	0.000
274	A	329	VAL	0	0.049	0.016	48.212	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	330	LEU	0	-0.022	-0.009	48.433	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	331	TYR	0	-0.056	-0.018	48.986	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	332	VAL	0	0.015	0.012	43.457	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	333	ILE	0	-0.006	-0.017	40.311	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	334	PRO	0	-0.024	0.011	42.802	0.002	0.002	0.000	0.000	0.000	0.000
280	A	335	PRO	0	0.007	-0.012	44.111	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	336	ARG	1	0.971	0.998	36.506	0.053	0.053	0.000	0.000	0.000	0.000
282	A	337	ASN	0	-0.010	-0.018	43.103	0.000	0.000	0.000	0.000	0.000	0.000
283	A	338	ILE	0	0.056	0.038	44.157	0.001	0.001	0.000	0.000	0.000	0.000
284	A	339	PHE	0	0.025	-0.002	46.081	0.001	0.001	0.000	0.000	0.000	0.000
285	A	340	SER	0	0.086	0.056	47.107	0.001	0.001	0.000	0.000	0.000	0.000
286	A	341	VAL	0	-0.081	-0.032	45.725	0.001	0.001	0.000	0.000	0.000	0.000
287	A	342	ILE	0	-0.048	-0.017	48.981	0.001	0.001	0.000	0.000	0.000	0.000
288	A	343	ASP	-1	-0.901	-0.957	51.909	-0.027	-0.027	0.000	0.000	0.000	0.000
289	A	344	ASN	0	-0.069	-0.049	52.496	0.002	0.002	0.000	0.000	0.000	0.000
290	A	345	PRO	0	0.042	0.032	51.127	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	346	VAL	0	0.027	0.009	51.257	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	347	ARG	1	0.940	0.959	50.466	0.026	0.026	0.000	0.000	0.000	0.000
293	A	348	ALA	0	0.045	0.041	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	349	ILE	0	0.021	0.001	46.720	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	350	VAL	0	-0.011	0.011	47.979	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	TYR	0	0.041	0.029	40.331	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	352	LEU	0	-0.012	0.010	41.998	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	353	ILE	0	-0.018	-0.022	43.439	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	354	LEU	0	-0.019	-0.010	44.701	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	THR	0	0.022	-0.004	38.910	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	356	VAL	0	0.036	0.017	40.244	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	357	ILE	0	-0.054	-0.012	41.118	0.000	0.000	0.000	0.000	0.000	0.000
303	A	358	PHE	0	0.055	-0.012	40.664	0.002	0.002	0.000	0.000	0.000	0.000
304	A	359	SER	0	-0.016	0.015	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.021	-0.019	37.447	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	361	LEU	0	-0.040	0.001	39.620	0.001	0.001	0.000	0.000	0.000	0.000
307	A	362	PHE	0	0.024	-0.010	35.901	0.001	0.001	0.000	0.000	0.000	0.000
308	A	363	GLY	0	-0.010	-0.003	34.678	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	364	TYR	0	-0.011	-0.029	35.453	0.000	0.000	0.000	0.000	0.000	0.000
310	A	365	LEU	0	0.005	0.033	37.703	0.002	0.002	0.000	0.000	0.000	0.000
311	A	366	TRP	0	0.034	-0.003	28.351	0.001	0.001	0.000	0.000	0.000	0.000
312	A	367	VAL	0	-0.099	-0.045	32.642	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	368	GLU	-1	-0.852	-0.939	34.020	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	369	LEU	0	-0.078	-0.012	35.099	0.002	0.002	0.000	0.000	0.000	0.000
315	A	370	THR	0	0.008	-0.007	29.671	0.003	0.003	0.000	0.000	0.000	0.000
316	A	371	GLY	0	0.006	0.020	29.787	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	372	LEU	0	-0.112	-0.076	28.598	0.002	0.002	0.000	0.000	0.000	0.000
318	A	373	ASP	-1	-0.841	-0.892	31.918	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	374	ALA	0	0.106	0.071	33.726	0.002	0.002	0.000	0.000	0.000	0.000
320	A	375	ARG	1	0.893	0.943	23.526	0.036	0.036	0.000	0.000	0.000	0.000
321	A	376	SER	0	-0.029	-0.044	31.131	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	377	ILE	0	0.000	0.029	31.903	0.002	0.002	0.000	0.000	0.000	0.000
323	A	378	ALA	0	0.015	0.009	28.573	0.001	0.001	0.000	0.000	0.000	0.000
324	A	379	ARG	1	0.874	0.910	28.452	0.001	0.001	0.000	0.000	0.000	0.000
325	A	380	NME	0	0.055	0.054	31.030	0.001	0.001	0.000	0.000	0.000	0.000
326	A	387	ACE	0	0.068	0.027	50.979	0.000	0.000	0.000	0.000	0.000	0.000
327	A	388	ILE	0	-0.022	-0.036	46.483	0.000	0.000	0.000	0.000	0.000	0.000
328	A	389	PRO	0	-0.030	-0.022	43.864	0.000	0.000	0.000	0.000	0.000	0.000
329	A	390	GLY	0	0.082	0.028	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	391	PHE	0	0.048	0.021	46.571	0.000	0.000	0.000	0.000	0.000	0.000
331	A	392	ARG	1	0.951	0.979	45.143	0.000	0.000	0.000	0.000	0.000	0.000
332	A	393	ARG	1	0.932	0.974	38.239	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	394	ASP	-1	-0.869	-0.913	40.449	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	395	PRO	0	0.042	0.024	40.528	0.000	0.000	0.000	0.000	0.000	0.000
335	A	396	ARG	1	0.772	0.876	36.081	0.005	0.005	0.000	0.000	0.000	0.000
336	A	397	THR	0	0.010	-0.026	32.923	0.000	0.000	0.000	0.000	0.000	0.000
337	A	398	LEU	0	-0.035	-0.004	35.851	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	399	GLU	-1	-0.758	-0.871	38.333	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	400	LYS	1	0.901	0.949	35.522	0.020	0.020	0.000	0.000	0.000	0.000
340	A	401	VAL	0	-0.072	-0.003	37.780	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	402	LEU	0	0.021	0.016	37.998	0.001	0.001	0.000	0.000	0.000	0.000
342	A	403	GLN	0	0.042	0.021	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	404	ARG	1	0.886	0.924	38.902	0.016	0.016	0.000	0.000	0.000	0.000
344	A	405	TYR	0	0.013	-0.071	34.281	0.001	0.001	0.000	0.000	0.000	0.000
345	A	406	ILE	0	-0.009	0.058	37.485	0.000	0.000	0.000	0.000	0.000	0.000
346	A	407	PRO	0	-0.030	-0.023	33.739	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	408	TYR	0	0.024	0.024	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	409	VAL	0	-0.016	-0.007	31.604	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	410	THR	0	0.039	0.027	34.035	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	411	PHE	0	0.007	0.007	35.048	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	412	TRP	0	0.083	0.011	36.142	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	413	GLY	0	-0.001	0.030	32.524	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	414	SER	0	-0.010	-0.014	32.267	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	415	LEU	0	-0.028	-0.003	35.033	0.000	0.000	0.000	0.000	0.000	0.000
355	A	416	THR	0	-0.024	-0.034	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	417	VAL	0	0.010	0.018	30.525	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	418	ALA	0	0.025	0.010	33.236	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	419	LEU	0	0.011	-0.003	36.371	0.000	0.000	0.000	0.000	0.000	0.000
359	A	420	ILE	0	-0.046	-0.024	32.139	0.000	0.000	0.000	0.000	0.000	0.000
360	A	421	ALA	0	-0.022	0.001	33.591	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	422	VAL	0	0.010	-0.006	34.773	0.000	0.000	0.000	0.000	0.000	0.000
362	A	423	LEU	0	0.003	-0.009	38.536	0.000	0.000	0.000	0.000	0.000	0.000
363	A	424	ALA	0	0.004	0.010	34.419	0.000	0.000	0.000	0.000	0.000	0.000
364	A	425	ASP	-1	-0.871	-0.943	36.050	-0.060	-0.060	0.000	0.000	0.000	0.000
365	A	426	PHE	0	-0.067	-0.034	38.046	0.002	0.002	0.000	0.000	0.000	0.000
366	A	427	LEU	0	-0.050	-0.029	37.533	0.001	0.001	0.000	0.000	0.000	0.000
367	A	428	GLY	0	0.029	0.041	38.460	0.000	0.000	0.000	0.000	0.000	0.000
368	A	429	ALA	0	-0.039	-0.025	33.101	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	430	LEU	0	-0.034	-0.028	31.462	0.000	0.000	0.000	0.000	0.000	0.000
370	A	431	GLY	0	-0.018	-0.030	29.180	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	432	THR	0	-0.002	-0.006	29.884	0.001	0.001	0.000	0.000	0.000	0.000
372	A	433	GLY	0	0.087	0.065	31.661	0.003	0.003	0.000	0.000	0.000	0.000
373	A	434	THR	0	0.033	0.003	30.265	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	435	GLY	0	0.038	0.019	27.921	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	436	ILE	0	-0.011	0.027	26.247	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	437	LEU	0	0.026	0.018	25.633	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	438	LEU	0	-0.043	-0.016	24.775	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	439	THR	0	-0.010	-0.038	21.185	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	440	VAL	0	-0.029	-0.009	20.772	-0.022	-0.022	0.000	0.000	0.000	0.000
380	A	441	GLY	0	0.091	0.066	20.805	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	442	ILE	0	-0.088	-0.047	17.171	-0.012	-0.012	0.000	0.000	0.000	0.000
382	A	443	LEU	0	0.019	-0.012	16.450	-0.031	-0.031	0.000	0.000	0.000	0.000
383	A	444	TYR	0	0.036	0.030	16.078	-0.038	-0.038	0.000	0.000	0.000	0.000
384	A	445	ARG	1	0.950	0.959	16.874	0.112	0.112	0.000	0.000	0.000	0.000
385	A	446	PHE	0	-0.025	0.007	9.681	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	447	TYR	0	-0.007	-0.008	12.106	-0.066	-0.066	0.000	0.000	0.000	0.000
387	A	448	GLU	-1	-0.861	-0.942	13.276	-0.131	-0.131	0.000	0.000	0.000	0.000
388	A	449	GLU	-1	-1.021	-1.030	10.420	-0.217	-0.217	0.000	0.000	0.000	0.000
389	A	450	ILE	0	0.029	0.032	7.124	-0.035	-0.035	0.000	0.000	0.000	0.000
390	A	451	ALA	0	0.012	0.013	9.381	0.056	0.056	0.000	0.000	0.000	0.000
391	A	452	ARG	1	0.898	0.948	12.137	0.187	0.187	0.000	0.000	0.000	0.000
392	A	453	GLU	-1	-0.927	-0.960	5.869	0.294	0.294	0.000	0.000	0.000	0.000
393	A	454	GLN	0	0.067	0.023	7.009	0.110	0.110	0.000	0.000	0.000	0.000
394	A	455	ILE	0	-0.082	-0.026	9.951	0.054	0.054	0.000	0.000	0.000	0.000
395	A	456	THR	0	-0.080	-0.064	11.955	0.034	0.034	0.000	0.000	0.000	0.000
396	A	457	GLU	-1	-0.908	-0.935	8.790	0.217	0.217	0.000	0.000	0.000	0.000
397	A	458	MET	0	0.039	0.013	10.910	0.018	0.018	0.000	0.000	0.000	0.000
398	A	459	PHE	0	-0.025	0.000	13.985	0.000	0.000	0.000	0.000	0.000	0.000
399	A	460	PRO	0	-0.035	-0.020	13.762	-0.014	-0.014	0.000	0.000	0.000	0.000
400	A	461	ALA	0	-0.014	-0.027	16.012	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	462	LEU	0	0.060	0.030	17.671	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	463	ARG	1	0.969	0.989	19.642	-0.105	-0.105	0.000	0.000	0.000	0.000
403	A	464	LYS	1	0.936	0.971	18.212	-0.154	-0.154	0.000	0.000	0.000	0.000
404	A	465	LEU	0	0.028	0.021	21.287	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	466	PHE	0	-0.034	-0.036	23.527	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	467	GLY	0	-0.078	-0.009	25.639	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	468	ALA	0	0.001	-0.004	27.410	0.003	0.003	0.000	0.000	0.000	0.000
408	A	469	GLY	0	-0.010	-0.019	27.380	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	470	THR	0	-0.065	-0.033	27.130	0.000	0.000	0.000	0.000	0.000	0.000
410	A	471	NME	0	0.036	0.056	25.288	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE )