FMO DATABASE

FMODB ID: K3M53

Calculation Name: 2F5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F5U

Chain ID: A

ChEMBL ID:

UniProt ID: P10209

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7397826.038505
FMO2-HF: Nuclear repulsion	7235546.605772
FMO2-HF: Total energy	-162279.432733
FMO2-MP2: Total energy	-162752.186579

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:134:ALA)

Summations of interaction energy for fragment #1(A:134:ALA)

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.
-2.449	-0.701	-0.018	-0.866	-0.864	0.005

Interaction energy analysis for fragmet #1(A:134:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.014

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	136	MET	0	-0.050	-0.012	3.812	-0.139	1.609	-0.018	-0.866	-0.864	0.005
4	A	137	GLU	-1	-0.889	-0.968	6.452	-0.284	-0.284	0.000	0.000	0.000	0.000
5	A	138	VAL	0	-0.044	-0.003	9.283	0.135	0.135	0.000	0.000	0.000	0.000
6	A	139	GLN	0	-0.028	-0.028	12.547	0.023	0.023	0.000	0.000	0.000	0.000
7	A	140	ILE	0	-0.025	-0.013	16.238	0.028	0.028	0.000	0.000	0.000	0.000
8	A	141	VAL	0	-0.004	-0.013	18.922	0.037	0.037	0.000	0.000	0.000	0.000
9	A	142	ARG	1	0.944	0.972	21.110	0.137	0.137	0.000	0.000	0.000	0.000
10	A	143	ASN	0	0.000	0.001	22.342	0.001	0.001	0.000	0.000	0.000	0.000
11	A	144	ASP	-1	-0.767	-0.808	20.301	-0.253	-0.253	0.000	0.000	0.000	0.000
12	A	145	PRO	0	0.003	0.011	17.732	0.007	0.007	0.000	0.000	0.000	0.000
13	A	146	PRO	0	0.020	0.009	13.257	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.038	-0.019	13.513	0.010	0.010	0.000	0.000	0.000	0.000
15	A	148	ARG	1	0.935	0.959	5.054	0.959	0.959	0.000	0.000	0.000	0.000
16	A	149	TYR	0	-0.077	-0.043	8.549	0.251	0.251	0.000	0.000	0.000	0.000
17	A	150	ASP	-1	-0.838	-0.912	6.408	-3.275	-3.275	0.000	0.000	0.000	0.000
18	A	151	THR	0	-0.055	-0.027	6.766	-0.381	-0.381	0.000	0.000	0.000	0.000
19	A	152	ASN	0	-0.009	-0.013	8.950	0.183	0.183	0.000	0.000	0.000	0.000
20	A	153	LEU	0	0.080	0.052	12.460	0.091	0.091	0.000	0.000	0.000	0.000
21	A	154	PRO	0	0.005	0.007	13.973	0.056	0.056	0.000	0.000	0.000	0.000
22	A	155	VAL	0	-0.002	-0.010	15.223	0.069	0.069	0.000	0.000	0.000	0.000
23	A	156	ASP	-1	-0.765	-0.904	11.512	-1.341	-1.341	0.000	0.000	0.000	0.000
24	A	157	LEU	0	-0.025	-0.009	14.544	0.083	0.083	0.000	0.000	0.000	0.000
25	A	158	LEU	0	-0.040	-0.030	17.308	0.077	0.077	0.000	0.000	0.000	0.000
26	A	159	HIS	0	-0.024	-0.020	16.106	0.053	0.053	0.000	0.000	0.000	0.000
27	A	160	MET	0	0.017	0.013	15.944	0.045	0.045	0.000	0.000	0.000	0.000
28	A	161	VAL	0	-0.007	0.007	18.582	0.056	0.056	0.000	0.000	0.000	0.000
29	A	162	TYR	0	-0.054	-0.059	21.685	0.041	0.041	0.000	0.000	0.000	0.000
30	A	163	ALA	0	-0.014	0.017	20.172	0.025	0.025	0.000	0.000	0.000	0.000
31	A	164	GLY	0	0.028	0.025	22.129	0.020	0.020	0.000	0.000	0.000	0.000
32	A	165	ARG	1	1.015	0.960	24.073	0.199	0.199	0.000	0.000	0.000	0.000
33	A	166	GLY	0	-0.047	-0.005	27.709	0.008	0.008	0.000	0.000	0.000	0.000
34	A	167	ALA	0	-0.025	0.018	26.196	0.004	0.004	0.000	0.000	0.000	0.000
35	A	168	THR	0	-0.028	-0.019	28.268	0.005	0.005	0.000	0.000	0.000	0.000
36	A	169	GLY	0	0.026	0.026	31.019	0.005	0.005	0.000	0.000	0.000	0.000
37	A	170	SER	0	-0.012	-0.005	34.669	0.001	0.001	0.000	0.000	0.000	0.000
38	A	171	SER	0	-0.080	-0.046	31.528	0.003	0.003	0.000	0.000	0.000	0.000
39	A	172	GLY	0	0.059	0.036	31.108	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	173	VAL	0	-0.009	0.012	25.863	0.003	0.003	0.000	0.000	0.000	0.000
41	A	174	VAL	0	-0.050	-0.021	29.158	0.004	0.004	0.000	0.000	0.000	0.000
42	A	175	PHE	0	0.047	-0.007	24.621	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	176	GLY	0	0.068	0.055	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	177	THR	0	-0.010	-0.031	33.189	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	178	TRP	0	0.027	0.021	29.324	0.001	0.001	0.000	0.000	0.000	0.000
46	A	179	TYR	0	0.033	-0.061	26.171	0.003	0.003	0.000	0.000	0.000	0.000
47	A	180	ARG	1	0.862	0.925	32.063	0.160	0.160	0.000	0.000	0.000	0.000
48	A	181	THR	0	-0.010	0.004	34.961	0.007	0.007	0.000	0.000	0.000	0.000
49	A	182	ILE	0	0.010	0.010	31.153	0.006	0.006	0.000	0.000	0.000	0.000
50	A	183	GLN	0	0.032	0.020	31.284	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	184	ASP	-1	-0.912	-0.955	33.686	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	185	ARG	1	0.788	0.890	36.479	0.123	0.123	0.000	0.000	0.000	0.000
53	A	186	THR	0	-0.010	-0.022	31.876	0.001	0.001	0.000	0.000	0.000	0.000
54	A	187	ILE	0	-0.031	-0.006	35.106	0.003	0.003	0.000	0.000	0.000	0.000
55	A	188	THR	0	-0.065	-0.035	36.956	0.008	0.008	0.000	0.000	0.000	0.000
56	A	189	ASP	-1	-0.854	-0.918	38.107	-0.115	-0.115	0.000	0.000	0.000	0.000
57	A	190	PHE	0	-0.026	-0.012	35.270	0.002	0.002	0.000	0.000	0.000	0.000
58	A	191	PRO	0	0.094	0.053	36.093	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	192	LEU	0	-0.021	-0.013	35.728	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	193	THR	0	0.013	0.006	32.033	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	194	THR	0	-0.060	-0.036	32.306	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	195	ARG	1	0.918	0.962	33.754	0.114	0.114	0.000	0.000	0.000	0.000
63	A	196	SER	0	-0.026	-0.014	28.498	0.001	0.001	0.000	0.000	0.000	0.000
64	A	197	ALA	0	-0.057	-0.020	28.188	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	198	ASP	-1	-0.780	-0.876	29.647	-0.162	-0.162	0.000	0.000	0.000	0.000
66	A	199	PHE	0	0.003	-0.012	31.482	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	200	ARG	1	0.929	0.968	32.699	0.159	0.159	0.000	0.000	0.000	0.000
68	A	201	ASP	-1	-0.902	-0.962	35.239	-0.143	-0.143	0.000	0.000	0.000	0.000
69	A	202	GLY	0	0.029	0.035	37.310	0.000	0.000	0.000	0.000	0.000	0.000
70	A	203	ARG	1	0.881	0.953	31.637	0.171	0.171	0.000	0.000	0.000	0.000
71	A	204	MET	0	-0.029	-0.010	29.767	0.001	0.001	0.000	0.000	0.000	0.000
72	A	205	SER	0	0.033	0.028	28.480	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	206	LYS	1	1.044	1.023	19.612	0.424	0.424	0.000	0.000	0.000	0.000
74	A	207	THR	0	-0.024	-0.018	23.835	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	208	PHE	0	0.029	0.009	24.884	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	209	MET	0	0.031	0.019	24.317	0.004	0.004	0.000	0.000	0.000	0.000
77	A	210	THR	0	-0.042	-0.013	19.611	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	211	ALA	0	0.046	0.024	21.678	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	212	LEU	0	-0.028	-0.008	23.896	0.005	0.005	0.000	0.000	0.000	0.000
80	A	213	VAL	0	0.031	0.004	19.655	0.009	0.009	0.000	0.000	0.000	0.000
81	A	214	LEU	0	0.016	0.013	17.506	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	215	SER	0	0.001	-0.004	20.839	0.019	0.019	0.000	0.000	0.000	0.000
83	A	216	LEU	0	-0.070	-0.031	23.439	0.018	0.018	0.000	0.000	0.000	0.000
84	A	217	GLN	0	0.003	-0.001	16.286	0.015	0.015	0.000	0.000	0.000	0.000
85	A	218	ALA	0	-0.032	-0.001	20.855	0.005	0.005	0.000	0.000	0.000	0.000
86	A	219	CYS	0	-0.049	0.001	22.393	0.029	0.029	0.000	0.000	0.000	0.000
87	A	220	GLY	0	0.007	-0.006	23.834	0.022	0.022	0.000	0.000	0.000	0.000
88	A	221	ARG	1	0.933	0.989	16.744	0.401	0.401	0.000	0.000	0.000	0.000
89	A	222	LEU	0	-0.002	-0.004	22.398	0.020	0.020	0.000	0.000	0.000	0.000
90	A	223	TYR	0	-0.022	-0.008	20.062	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	224	VAL	0	0.019	0.011	23.794	0.009	0.009	0.000	0.000	0.000	0.000
92	A	225	GLY	0	-0.010	-0.016	26.895	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	226	GLN	0	-0.016	0.003	25.031	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	227	ARG	1	0.873	0.914	23.867	0.126	0.126	0.000	0.000	0.000	0.000
95	A	228	HIS	0	0.015	0.015	21.597	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	229	TYR	0	-0.015	-0.027	21.050	0.007	0.007	0.000	0.000	0.000	0.000
97	A	230	SER	0	0.057	0.055	18.644	0.009	0.009	0.000	0.000	0.000	0.000
98	A	231	ALA	0	0.011	-0.020	21.133	0.020	0.020	0.000	0.000	0.000	0.000
99	A	232	PHE	0	-0.025	-0.012	17.403	0.014	0.014	0.000	0.000	0.000	0.000
100	A	233	GLU	-1	-0.710	-0.809	17.899	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	234	CYS	0	-0.017	0.000	21.385	0.021	0.021	0.000	0.000	0.000	0.000
102	A	235	ALA	0	0.001	-0.005	24.372	0.012	0.012	0.000	0.000	0.000	0.000
103	A	236	VAL	0	-0.011	0.003	20.953	0.010	0.010	0.000	0.000	0.000	0.000
104	A	237	LEU	0	-0.007	-0.002	23.734	0.012	0.012	0.000	0.000	0.000	0.000
105	A	238	CYS	0	-0.038	-0.015	26.252	0.011	0.011	0.000	0.000	0.000	0.000
106	A	239	LEU	0	-0.005	0.000	26.375	0.006	0.006	0.000	0.000	0.000	0.000
107	A	240	TYR	0	-0.002	0.003	26.782	0.008	0.008	0.000	0.000	0.000	0.000
108	A	241	LEU	0	0.007	-0.003	28.759	0.007	0.007	0.000	0.000	0.000	0.000
109	A	242	LEU	0	0.022	0.014	31.753	0.004	0.004	0.000	0.000	0.000	0.000
110	A	243	TYR	0	0.004	-0.003	31.475	0.005	0.005	0.000	0.000	0.000	0.000
111	A	244	ARG	1	0.859	0.933	32.578	0.032	0.032	0.000	0.000	0.000	0.000
112	A	245	ASN	0	0.012	0.003	34.366	0.007	0.007	0.000	0.000	0.000	0.000
113	A	246	THR	0	-0.062	-0.030	36.372	0.001	0.001	0.000	0.000	0.000	0.000
114	A	247	HIS	0	-0.022	-0.008	35.444	0.001	0.001	0.000	0.000	0.000	0.000
115	A	248	GLY	0	-0.006	0.004	35.808	0.003	0.003	0.000	0.000	0.000	0.000
116	A	249	ALA	0	0.009	0.006	36.777	0.004	0.004	0.000	0.000	0.000	0.000
117	A	250	ALA	0	-0.085	-0.061	36.746	0.002	0.002	0.000	0.000	0.000	0.000
118	A	251	ASP	-1	-0.856	-0.925	33.453	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	252	ASP	-1	-0.833	-0.897	33.634	0.006	0.006	0.000	0.000	0.000	0.000
120	A	253	SER	0	-0.049	-0.057	30.898	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	254	ASP	-1	-0.953	-0.942	30.022	0.025	0.025	0.000	0.000	0.000	0.000
122	A	255	ARG	1	0.877	0.916	28.808	0.005	0.005	0.000	0.000	0.000	0.000
123	A	256	ALA	0	-0.016	0.020	29.098	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	257	PRO	0	-0.077	-0.048	24.899	0.004	0.004	0.000	0.000	0.000	0.000
125	A	258	VAL	0	0.058	0.026	22.717	0.003	0.003	0.000	0.000	0.000	0.000
126	A	259	THR	0	-0.044	-0.030	19.160	0.000	0.000	0.000	0.000	0.000	0.000
127	A	260	PHE	0	0.041	0.007	17.326	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	261	GLY	0	-0.013	-0.013	17.365	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	262	ASP	-1	-0.775	-0.860	17.977	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	263	LEU	0	-0.066	-0.031	21.376	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	264	LEU	0	-0.013	0.000	16.431	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	265	GLY	0	0.029	0.021	20.396	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	266	ARG	1	0.770	0.862	21.278	0.038	0.038	0.000	0.000	0.000	0.000
134	A	267	LEU	0	0.055	0.027	21.669	0.007	0.007	0.000	0.000	0.000	0.000
135	A	268	PRO	0	0.041	0.005	24.376	0.005	0.005	0.000	0.000	0.000	0.000
136	A	269	ARG	1	0.962	0.995	27.182	0.070	0.070	0.000	0.000	0.000	0.000
137	A	270	TYR	0	0.007	0.004	25.593	0.010	0.010	0.000	0.000	0.000	0.000
138	A	271	LEU	0	-0.002	0.002	25.842	0.003	0.003	0.000	0.000	0.000	0.000
139	A	272	ALA	0	0.000	0.003	30.101	0.003	0.003	0.000	0.000	0.000	0.000
140	A	273	CYS	0	-0.046	0.001	32.770	0.005	0.005	0.000	0.000	0.000	0.000
141	A	274	LEU	0	0.033	0.011	31.478	0.003	0.003	0.000	0.000	0.000	0.000
142	A	275	ALA	0	-0.028	-0.017	34.166	0.003	0.003	0.000	0.000	0.000	0.000
143	A	276	ALA	0	-0.037	-0.018	35.950	0.003	0.003	0.000	0.000	0.000	0.000
144	A	277	VAL	0	-0.017	-0.009	37.522	0.004	0.004	0.000	0.000	0.000	0.000
145	A	278	ILE	0	-0.110	-0.038	36.571	0.002	0.002	0.000	0.000	0.000	0.000
146	A	279	GLY	0	0.076	0.052	39.674	0.003	0.003	0.000	0.000	0.000	0.000
147	A	280	THR	0	-0.087	-0.066	40.368	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	281	GLU	-1	-0.910	-0.958	42.856	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	282	GLY	0	0.038	0.037	45.804	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	283	GLY	0	-0.079	-0.051	46.873	0.001	0.001	0.000	0.000	0.000	0.000
151	A	284	ARG	1	0.895	0.933	44.681	0.066	0.066	0.000	0.000	0.000	0.000
152	A	285	PRO	0	0.106	0.071	40.506	0.001	0.001	0.000	0.000	0.000	0.000
153	A	286	GLN	0	-0.007	-0.019	41.189	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	287	TYR	0	-0.011	0.001	34.877	0.002	0.002	0.000	0.000	0.000	0.000
155	A	288	ARG	1	0.895	0.940	37.072	0.080	0.080	0.000	0.000	0.000	0.000
156	A	289	TYR	0	0.022	0.009	32.912	0.008	0.008	0.000	0.000	0.000	0.000
157	A	290	ARG	1	0.849	0.928	39.673	0.060	0.060	0.000	0.000	0.000	0.000
158	A	291	ASP	-1	-0.861	-0.934	40.009	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	292	ASP	-1	-0.913	-0.945	42.250	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	293	LYS	1	0.868	0.932	43.620	0.058	0.058	0.000	0.000	0.000	0.000
161	A	294	LEU	0	-0.013	0.001	37.535	0.000	0.000	0.000	0.000	0.000	0.000
162	A	295	PRO	0	-0.004	0.004	37.603	0.002	0.002	0.000	0.000	0.000	0.000
163	A	296	LYS	1	0.981	0.983	39.290	0.070	0.070	0.000	0.000	0.000	0.000
164	A	297	THR	0	-0.086	-0.060	37.775	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	298	GLN	0	0.020	0.027	34.664	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	299	PHE	0	0.009	0.017	29.537	0.003	0.003	0.000	0.000	0.000	0.000
167	A	300	ALA	0	0.027	0.017	30.673	0.005	0.005	0.000	0.000	0.000	0.000
168	A	301	ALA	0	-0.002	0.007	32.559	0.004	0.004	0.000	0.000	0.000	0.000
169	A	302	GLY	0	0.007	-0.009	34.497	0.001	0.001	0.000	0.000	0.000	0.000
170	A	303	GLY	0	0.002	0.005	35.269	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	304	GLY	0	0.018	0.019	33.906	0.004	0.004	0.000	0.000	0.000	0.000
172	A	305	ARG	1	0.936	0.961	34.926	0.043	0.043	0.000	0.000	0.000	0.000
173	A	306	TYR	0	-0.065	-0.064	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	307	GLU	-1	-0.886	-0.936	39.333	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	308	HIS	0	0.079	0.038	42.358	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	309	GLY	0	-0.029	-0.029	43.306	0.000	0.000	0.000	0.000	0.000	0.000
177	A	310	ALA	0	-0.035	-0.015	40.160	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	311	LEU	0	-0.004	-0.019	35.152	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	312	ALA	0	0.025	0.000	38.984	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	313	SER	0	-0.004	0.000	41.113	0.002	0.002	0.000	0.000	0.000	0.000
181	A	314	HIS	0	0.021	0.037	34.581	0.005	0.005	0.000	0.000	0.000	0.000
182	A	315	ILE	0	0.018	0.001	37.434	0.002	0.002	0.000	0.000	0.000	0.000
183	A	316	VAL	0	0.023	0.030	32.447	0.003	0.003	0.000	0.000	0.000	0.000
184	A	317	ILE	0	0.018	0.006	34.673	0.003	0.003	0.000	0.000	0.000	0.000
185	A	318	ALA	0	0.001	-0.002	36.745	0.005	0.005	0.000	0.000	0.000	0.000
186	A	319	THR	0	-0.008	-0.017	37.190	0.005	0.005	0.000	0.000	0.000	0.000
187	A	320	LEU	0	0.007	-0.011	32.242	0.003	0.003	0.000	0.000	0.000	0.000
188	A	321	MET	0	-0.061	-0.010	36.589	0.005	0.005	0.000	0.000	0.000	0.000
189	A	322	HIS	0	-0.036	-0.007	39.544	0.004	0.004	0.000	0.000	0.000	0.000
190	A	323	HIS	0	-0.005	-0.010	38.287	0.005	0.005	0.000	0.000	0.000	0.000
191	A	324	GLY	0	0.025	0.013	38.714	0.001	0.001	0.000	0.000	0.000	0.000
192	A	325	VAL	0	-0.053	0.000	32.564	0.001	0.001	0.000	0.000	0.000	0.000
193	A	326	LEU	0	-0.028	-0.020	33.491	0.000	0.000	0.000	0.000	0.000	0.000
194	A	327	PRO	0	0.022	0.011	35.463	0.002	0.002	0.000	0.000	0.000	0.000
195	A	328	ALA	0	0.037	0.025	38.734	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	329	ALA	0	0.003	-0.005	40.269	0.000	0.000	0.000	0.000	0.000	0.000
197	A	330	PRO	0	-0.061	-0.023	39.637	0.003	0.003	0.000	0.000	0.000	0.000
198	A	331	GLY	0	0.004	0.003	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	332	ASP	-1	-0.951	-0.985	45.501	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	333	VAL	0	-0.006	-0.001	47.967	0.001	0.001	0.000	0.000	0.000	0.000
201	A	334	PRO	0	-0.016	0.004	49.922	0.001	0.001	0.000	0.000	0.000	0.000
202	A	346	VAL	0	0.014	-0.005	36.036	0.000	0.000	0.000	0.000	0.000	0.000
203	A	347	ALA	0	0.024	0.020	36.244	0.000	0.000	0.000	0.000	0.000	0.000
204	A	348	HIS	0	0.005	-0.010	36.616	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	349	HIS	0	0.012	0.004	38.117	0.000	0.000	0.000	0.000	0.000	0.000
206	A	350	ASP	-1	-0.834	-0.910	33.299	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	351	ASP	-1	-0.830	-0.936	33.607	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	352	ILE	0	0.004	0.006	28.897	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	353	ASN	0	0.046	0.035	28.915	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	354	ARG	1	0.862	0.935	29.045	0.015	0.015	0.000	0.000	0.000	0.000
211	A	355	ALA	0	0.008	-0.003	27.747	0.006	0.006	0.000	0.000	0.000	0.000
212	A	356	ALA	0	0.024	0.009	24.929	0.002	0.002	0.000	0.000	0.000	0.000
213	A	357	ALA	0	-0.044	-0.022	24.404	0.005	0.005	0.000	0.000	0.000	0.000
214	A	358	ALA	0	-0.020	-0.020	25.301	0.010	0.010	0.000	0.000	0.000	0.000
215	A	359	PHE	0	-0.017	-0.016	22.251	0.006	0.006	0.000	0.000	0.000	0.000
216	A	360	LEU	0	-0.043	-0.024	18.638	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	361	SER	0	-0.035	0.006	20.443	0.013	0.013	0.000	0.000	0.000	0.000
218	A	362	ARG	1	0.805	0.855	16.966	0.094	0.094	0.000	0.000	0.000	0.000
219	A	363	GLY	0	-0.032	-0.009	22.432	0.001	0.001	0.000	0.000	0.000	0.000
220	A	364	HIS	0	0.015	0.020	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	365	ASN	0	-0.004	0.004	26.676	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	366	LEU	0	-0.024	-0.012	25.703	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	367	PHE	0	0.033	0.013	28.987	0.002	0.002	0.000	0.000	0.000	0.000
224	A	368	LEU	0	0.084	0.023	28.575	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	369	TRP	0	-0.025	-0.040	32.105	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	370	GLU	-1	-0.980	-1.003	34.069	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	371	ASP	-1	-0.810	-0.887	28.567	-0.095	-0.095	0.000	0.000	0.000	0.000
228	A	372	GLN	0	0.029	-0.016	31.321	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	373	THR	0	0.012	0.032	28.950	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	374	LEU	0	0.033	0.020	24.884	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	375	LEU	0	-0.015	0.029	28.488	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	376	ARG	1	0.844	0.902	31.117	0.108	0.108	0.000	0.000	0.000	0.000
233	A	377	ALA	0	0.014	0.005	26.375	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	378	THR	0	0.000	-0.014	26.939	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	379	ALA	0	0.031	0.013	27.986	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	380	ASN	0	-0.037	-0.024	28.824	0.006	0.006	0.000	0.000	0.000	0.000
237	A	381	THR	0	0.035	0.009	23.548	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	382	ILE	0	0.021	0.012	26.486	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	383	THR	0	-0.024	-0.024	28.533	0.004	0.004	0.000	0.000	0.000	0.000
240	A	384	ALA	0	-0.025	-0.023	26.246	0.000	0.000	0.000	0.000	0.000	0.000
241	A	385	LEU	0	0.005	0.000	22.819	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	386	GLY	0	0.041	0.027	26.709	0.002	0.002	0.000	0.000	0.000	0.000
243	A	387	VAL	0	-0.025	-0.017	29.721	0.004	0.004	0.000	0.000	0.000	0.000
244	A	388	ILE	0	-0.009	-0.004	23.501	0.001	0.001	0.000	0.000	0.000	0.000
245	A	389	GLN	0	-0.011	-0.004	27.593	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	390	ARG	1	0.906	0.948	28.916	0.117	0.117	0.000	0.000	0.000	0.000
247	A	391	LEU	0	-0.105	-0.057	28.818	0.004	0.004	0.000	0.000	0.000	0.000
248	A	392	LEU	0	-0.046	-0.022	24.643	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	393	ALA	0	0.008	0.022	29.266	0.003	0.003	0.000	0.000	0.000	0.000
250	A	394	ASN	0	-0.156	-0.086	32.132	0.005	0.005	0.000	0.000	0.000	0.000
251	A	395	GLY	0	0.019	0.037	30.736	0.002	0.002	0.000	0.000	0.000	0.000
252	A	396	ASN	0	0.024	-0.005	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	397	VAL	0	-0.035	-0.029	26.508	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	398	TYR	0	0.006	-0.013	26.957	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	399	ALA	0	-0.043	0.000	30.951	0.008	0.008	0.000	0.000	0.000	0.000
256	A	400	ASP	-1	-0.861	-0.933	32.629	-0.109	-0.109	0.000	0.000	0.000	0.000
257	A	401	ARG	1	0.917	0.939	24.839	0.192	0.192	0.000	0.000	0.000	0.000
258	A	402	LEU	0	-0.021	-0.006	31.691	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	403	ASN	0	-0.061	-0.036	34.007	0.010	0.010	0.000	0.000	0.000	0.000
260	A	404	ASN	0	0.003	0.044	28.731	0.006	0.006	0.000	0.000	0.000	0.000
261	A	405	ARG	1	0.835	0.936	30.541	0.163	0.163	0.000	0.000	0.000	0.000
262	A	406	LEU	0	-0.024	0.000	23.057	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	407	GLN	0	-0.032	-0.037	27.113	0.008	0.008	0.000	0.000	0.000	0.000
264	A	408	LEU	0	0.062	0.016	20.299	0.001	0.001	0.000	0.000	0.000	0.000
265	A	409	GLY	0	0.021	0.019	23.149	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	410	MET	0	-0.056	-0.037	25.414	0.011	0.011	0.000	0.000	0.000	0.000
267	A	411	LEU	0	-0.049	-0.027	22.998	0.001	0.001	0.000	0.000	0.000	0.000
268	A	412	ILE	0	0.005	0.007	17.767	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	413	PRO	0	-0.036	-0.030	21.761	0.007	0.007	0.000	0.000	0.000	0.000
270	A	414	GLY	0	0.043	0.030	22.892	0.000	0.000	0.000	0.000	0.000	0.000
271	A	415	ALA	0	-0.024	0.013	17.532	0.012	0.012	0.000	0.000	0.000	0.000
272	A	416	VAL	0	-0.019	-0.012	18.793	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	426	SER	0	-0.015	-0.027	30.173	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	427	GLY	0	0.038	0.011	31.151	0.005	0.005	0.000	0.000	0.000	0.000
275	A	428	SER	0	-0.040	-0.002	28.002	0.003	0.003	0.000	0.000	0.000	0.000
276	A	429	ASP	-1	-0.871	-0.923	29.993	-0.066	-0.066	0.000	0.000	0.000	0.000
277	A	430	SER	0	-0.077	-0.053	28.281	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	431	GLY	0	0.027	0.015	29.493	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	432	ALA	0	-0.022	-0.004	32.170	0.001	0.001	0.000	0.000	0.000	0.000
280	A	433	ILE	0	0.040	0.008	33.569	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	434	LYS	1	0.906	0.972	34.533	0.075	0.075	0.000	0.000	0.000	0.000
282	A	435	SER	0	0.022	-0.005	30.840	0.004	0.004	0.000	0.000	0.000	0.000
283	A	436	GLY	0	0.053	0.044	31.940	0.002	0.002	0.000	0.000	0.000	0.000
284	A	437	ASP	-1	-0.821	-0.915	28.187	-0.121	-0.121	0.000	0.000	0.000	0.000
285	A	438	ASN	0	0.047	0.002	26.969	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	439	ASN	0	-0.006	-0.003	25.002	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	440	LEU	0	0.030	0.022	23.220	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	441	GLU	-1	-0.933	-0.979	22.619	-0.119	-0.119	0.000	0.000	0.000	0.000
289	A	442	ALA	0	-0.027	-0.016	21.214	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	443	LEU	0	0.053	0.031	18.709	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	444	CYS	0	-0.061	-0.022	17.732	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	445	ALA	0	0.019	0.006	17.155	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	446	ASN	0	-0.003	-0.008	14.987	0.007	0.007	0.000	0.000	0.000	0.000
294	A	447	TYR	0	0.009	-0.024	14.081	-0.089	-0.089	0.000	0.000	0.000	0.000
295	A	448	VAL	0	-0.009	-0.015	13.489	-0.063	-0.063	0.000	0.000	0.000	0.000
296	A	449	LEU	0	-0.019	0.004	13.404	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	450	PRO	0	-0.034	-0.009	9.696	0.016	0.016	0.000	0.000	0.000	0.000
298	A	451	LEU	0	0.024	0.002	9.032	-0.115	-0.115	0.000	0.000	0.000	0.000
299	A	452	TYR	0	-0.067	-0.055	10.412	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	453	ARG	1	0.920	0.946	9.359	0.129	0.129	0.000	0.000	0.000	0.000
301	A	454	ALA	0	-0.006	0.008	6.125	0.092	0.092	0.000	0.000	0.000	0.000
302	A	455	ASP	-1	-0.881	-0.949	7.309	-0.555	-0.555	0.000	0.000	0.000	0.000
303	A	456	PRO	0	-0.001	0.004	10.415	0.023	0.023	0.000	0.000	0.000	0.000
304	A	457	ALA	0	-0.050	-0.020	13.673	0.050	0.050	0.000	0.000	0.000	0.000
305	A	458	VAL	0	-0.055	-0.007	13.493	0.017	0.017	0.000	0.000	0.000	0.000
306	A	459	GLU	-1	-0.779	-0.914	15.535	-0.172	-0.172	0.000	0.000	0.000	0.000
307	A	460	LEU	0	0.017	0.001	18.559	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	461	THR	0	-0.024	-0.010	20.431	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	462	GLN	0	0.030	0.016	15.353	0.039	0.039	0.000	0.000	0.000	0.000
310	A	463	LEU	0	0.008	0.027	14.741	-0.049	-0.049	0.000	0.000	0.000	0.000
311	A	464	PHE	0	0.005	-0.020	17.436	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	465	PRO	0	0.050	0.034	19.418	0.047	0.047	0.000	0.000	0.000	0.000
313	A	466	GLY	0	0.037	0.014	22.346	0.029	0.029	0.000	0.000	0.000	0.000
314	A	467	LEU	0	-0.017	-0.008	24.373	0.027	0.027	0.000	0.000	0.000	0.000
315	A	468	ALA	0	0.035	0.011	25.185	0.023	0.023	0.000	0.000	0.000	0.000
316	A	469	ALA	0	0.013	0.011	26.781	0.020	0.020	0.000	0.000	0.000	0.000
317	A	470	LEU	0	-0.024	-0.004	28.751	0.018	0.018	0.000	0.000	0.000	0.000
318	A	471	CYS	0	-0.052	-0.019	29.471	0.016	0.016	0.000	0.000	0.000	0.000
319	A	472	LEU	0	0.011	0.006	29.197	0.013	0.013	0.000	0.000	0.000	0.000
320	A	473	ASP	-1	-0.898	-0.936	32.709	-0.136	-0.136	0.000	0.000	0.000	0.000
321	A	474	ALA	0	-0.041	-0.007	34.676	0.011	0.011	0.000	0.000	0.000	0.000
322	A	475	GLN	0	-0.024	-0.004	35.408	0.016	0.016	0.000	0.000	0.000	0.000
323	A	476	ALA	0	-0.031	-0.033	38.010	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	477	GLY	0	0.060	0.047	38.459	0.002	0.002	0.000	0.000	0.000	0.000
325	A	478	ARG	1	0.931	0.966	39.248	0.104	0.104	0.000	0.000	0.000	0.000
326	A	479	PRO	0	-0.011	-0.001	41.060	0.000	0.000	0.000	0.000	0.000	0.000
327	A	480	VAL	0	-0.008	-0.025	44.561	0.002	0.002	0.000	0.000	0.000	0.000
328	A	481	GLY	0	0.027	0.025	47.549	0.000	0.000	0.000	0.000	0.000	0.000
329	A	482	SER	0	-0.039	-0.029	50.072	0.002	0.002	0.000	0.000	0.000	0.000
330	A	483	THR	0	0.041	0.008	52.223	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	484	ARG	1	0.967	0.992	55.998	0.055	0.055	0.000	0.000	0.000	0.000
332	A	485	ARG	1	0.950	0.991	47.742	0.078	0.078	0.000	0.000	0.000	0.000
333	A	486	VAL	0	0.033	-0.011	48.977	0.000	0.000	0.000	0.000	0.000	0.000
334	A	487	VAL	0	-0.017	0.015	49.531	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	488	ASP	-1	-0.773	-0.871	44.615	-0.102	-0.102	0.000	0.000	0.000	0.000
336	A	489	MET	0	0.019	0.009	44.886	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	490	SER	0	-0.051	-0.053	42.817	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	491	SER	0	0.004	-0.012	37.300	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	492	GLY	0	0.058	0.010	37.680	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	493	ALA	0	-0.024	0.003	38.180	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	494	ARG	1	0.798	0.902	38.029	0.126	0.126	0.000	0.000	0.000	0.000
342	A	495	GLN	0	-0.012	-0.006	33.827	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	496	ALA	0	0.023	0.018	34.540	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	497	ALA	0	-0.009	-0.005	33.319	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	498	LEU	0	0.041	0.017	27.896	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	499	VAL	0	0.003	0.011	30.436	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	500	ARG	1	0.919	0.963	32.130	0.129	0.129	0.000	0.000	0.000	0.000
348	A	501	LEU	0	0.020	0.015	26.163	0.001	0.001	0.000	0.000	0.000	0.000
349	A	502	THR	0	0.035	0.008	27.247	-0.016	-0.016	0.000	0.000	0.000	0.000
350	A	503	ALA	0	-0.013	-0.013	28.360	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	504	LEU	0	-0.004	-0.011	29.158	0.001	0.001	0.000	0.000	0.000	0.000
352	A	505	GLU	-1	-0.942	-0.964	22.915	-0.321	-0.321	0.000	0.000	0.000	0.000
353	A	506	LEU	0	-0.032	-0.022	26.104	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	507	ILE	0	0.001	-0.009	27.886	0.003	0.003	0.000	0.000	0.000	0.000
355	A	508	ASN	0	-0.018	-0.039	26.743	0.017	0.017	0.000	0.000	0.000	0.000
356	A	509	ARG	1	0.948	1.001	19.527	0.343	0.343	0.000	0.000	0.000	0.000
357	A	510	THR	0	-0.029	-0.011	25.724	0.000	0.000	0.000	0.000	0.000	0.000
358	A	511	ARG	1	0.841	0.895	28.256	0.137	0.137	0.000	0.000	0.000	0.000
359	A	512	THR	0	0.046	0.052	25.876	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	513	ASN	0	-0.051	-0.054	27.752	0.026	0.026	0.000	0.000	0.000	0.000
361	A	514	PRO	0	-0.010	0.019	29.898	0.003	0.003	0.000	0.000	0.000	0.000
362	A	515	THR	0	0.024	0.042	30.059	0.005	0.005	0.000	0.000	0.000	0.000
363	A	516	PRO	0	0.040	0.024	30.511	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	517	VAL	0	0.088	0.038	27.764	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	518	GLY	0	0.026	0.014	30.042	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	519	GLU	-1	-0.947	-0.988	32.918	-0.125	-0.125	0.000	0.000	0.000	0.000
367	A	520	VAL	0	0.012	-0.003	26.585	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	521	ILE	0	0.003	0.007	28.571	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	522	HIS	0	0.028	0.038	30.146	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	523	ALA	0	-0.037	-0.031	30.803	0.001	0.001	0.000	0.000	0.000	0.000
371	A	524	HIS	0	-0.024	-0.020	25.126	0.006	0.006	0.000	0.000	0.000	0.000
372	A	525	ASP	-1	-0.767	-0.890	29.087	-0.141	-0.141	0.000	0.000	0.000	0.000
373	A	526	ALA	0	-0.068	-0.033	31.364	0.004	0.004	0.000	0.000	0.000	0.000
374	A	527	LEU	0	-0.010	-0.008	27.440	0.004	0.004	0.000	0.000	0.000	0.000
375	A	528	ALA	0	0.046	0.031	28.554	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	529	ILE	0	-0.027	-0.013	29.962	0.004	0.004	0.000	0.000	0.000	0.000
377	A	530	GLN	0	-0.053	-0.032	33.500	0.009	0.009	0.000	0.000	0.000	0.000
378	A	531	TYR	0	0.025	0.005	26.805	0.001	0.001	0.000	0.000	0.000	0.000
379	A	532	GLU	-1	-0.739	-0.836	31.333	-0.118	-0.118	0.000	0.000	0.000	0.000
380	A	533	GLN	0	-0.008	-0.008	32.588	0.004	0.004	0.000	0.000	0.000	0.000
381	A	534	GLY	0	-0.004	-0.014	34.366	0.006	0.006	0.000	0.000	0.000	0.000
382	A	535	LEU	0	-0.012	-0.008	29.517	0.003	0.003	0.000	0.000	0.000	0.000
383	A	536	GLY	0	0.043	0.026	32.901	0.004	0.004	0.000	0.000	0.000	0.000
384	A	537	LEU	0	-0.065	-0.035	36.082	0.007	0.007	0.000	0.000	0.000	0.000
385	A	538	LEU	0	-0.046	-0.026	31.939	0.005	0.005	0.000	0.000	0.000	0.000
386	A	539	ALA	0	-0.001	-0.009	34.050	0.003	0.003	0.000	0.000	0.000	0.000
387	A	540	GLN	0	0.017	0.018	35.601	0.008	0.008	0.000	0.000	0.000	0.000
388	A	541	GLN	0	-0.003	0.042	38.300	0.003	0.003	0.000	0.000	0.000	0.000
389	A	542	ALA	0	0.057	0.027	38.878	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	543	ARG	1	0.916	0.946	39.282	0.081	0.081	0.000	0.000	0.000	0.000
391	A	544	ILE	0	0.042	0.028	32.983	0.001	0.001	0.000	0.000	0.000	0.000
392	A	545	GLY	0	0.049	0.020	34.669	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	546	LEU	0	0.061	0.037	32.795	0.006	0.006	0.000	0.000	0.000	0.000
394	A	547	GLY	0	0.042	0.024	35.186	0.004	0.004	0.000	0.000	0.000	0.000
395	A	548	SER	0	-0.046	-0.035	38.614	0.003	0.003	0.000	0.000	0.000	0.000
396	A	549	ASN	0	-0.088	-0.034	36.927	0.006	0.006	0.000	0.000	0.000	0.000
397	A	550	THR	0	0.090	0.054	37.405	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	551	LYS	1	0.996	0.982	37.584	0.098	0.098	0.000	0.000	0.000	0.000
399	A	552	ARG	1	0.848	0.910	36.248	0.124	0.124	0.000	0.000	0.000	0.000
400	A	553	PHE	0	0.076	0.026	30.856	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	554	SER	0	0.042	0.044	33.336	-0.011	-0.011	0.000	0.000	0.000	0.000
402	A	555	ALA	0	-0.038	-0.008	34.933	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	556	PHE	0	-0.037	-0.026	30.092	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	557	ASN	0	-0.071	-0.063	29.750	0.000	0.000	0.000	0.000	0.000	0.000
405	A	558	VAL	0	-0.012	0.005	28.715	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	559	SER	0	-0.100	-0.057	31.326	0.014	0.014	0.000	0.000	0.000	0.000
407	A	560	SER	0	0.049	0.004	30.756	0.006	0.006	0.000	0.000	0.000	0.000
408	A	561	ASP	-1	-0.801	-0.923	30.188	-0.154	-0.154	0.000	0.000	0.000	0.000
409	A	562	TYR	0	-0.112	-0.096	23.502	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	563	ASP	-1	-0.702	-0.859	26.013	-0.225	-0.225	0.000	0.000	0.000	0.000
411	A	564	MET	0	-0.019	0.001	26.330	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	565	LEU	0	0.015	0.004	22.852	-0.013	-0.013	0.000	0.000	0.000	0.000
413	A	566	TYR	0	0.039	0.001	19.287	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	567	PHE	0	-0.015	0.000	21.945	-0.031	-0.031	0.000	0.000	0.000	0.000
415	A	568	LEU	0	-0.049	-0.023	23.236	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	569	CYS	0	-0.021	0.013	17.851	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	570	LEU	0	-0.019	0.003	18.173	-0.045	-0.045	0.000	0.000	0.000	0.000
418	A	571	GLY	0	0.035	0.013	20.309	-0.010	-0.010	0.000	0.000	0.000	0.000
419	A	572	PHE	0	-0.041	-0.003	20.561	0.039	0.039	0.000	0.000	0.000	0.000
420	A	573	ILE	0	0.053	0.033	24.159	-0.021	-0.021	0.000	0.000	0.000	0.000
421	A	574	PRO	0	-0.047	-0.005	23.072	0.023	0.023	0.000	0.000	0.000	0.000
422	A	575	GLN	0	0.062	0.025	26.375	0.005	0.005	0.000	0.000	0.000	0.000
423	A	576	TYR	0	-0.064	-0.043	24.521	0.006	0.006	0.000	0.000	0.000	0.000
424	A	577	LEU	0	-0.003	-0.010	30.197	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:ALA)