FMO DATABASE

FMODB ID: 3N5JL

Calculation Name: 4C5I-A-Xray309

Preferred Name: MBT domain-containing protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4C5I

Chain ID: A

ChEMBL ID: CHEMBL1287625

UniProt ID: Q05BQ5

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	430
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7483276.620448
FMO2-HF: Nuclear repulsion	7310333.24507
FMO2-HF: Total energy	-172943.375379
FMO2-MP2: Total energy	-173438.589052

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:ACE )

Summations of interaction energy for fragment #1(A:134: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.
0.158	1.515	-0.002	-0.655	-0.699	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	136	VAL	0	-0.001	0.004	3.624	0.433	1.790	-0.002	-0.655	-0.699	-0.002
4	A	137	SER	0	-0.005	0.005	5.714	0.296	0.296	0.000	0.000	0.000	0.000
5	A	138	MET	0	-0.020	-0.013	7.819	0.053	0.053	0.000	0.000	0.000	0.000
6	A	139	GLU	-1	-0.952	-0.965	10.637	0.072	0.072	0.000	0.000	0.000	0.000
7	A	140	GLY	0	0.001	0.000	12.750	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	141	PHE	0	0.018	0.002	14.308	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	142	SER	0	0.021	-0.003	14.692	0.025	0.025	0.000	0.000	0.000	0.000
10	A	143	TRP	0	0.061	0.008	15.611	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	144	GLY	0	0.017	0.009	16.397	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	145	ASN	0	0.060	0.024	10.895	0.031	0.031	0.000	0.000	0.000	0.000
13	A	146	TYR	0	-0.043	0.028	11.681	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	147	ILE	0	0.006	0.004	13.727	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	148	ASN	0	-0.020	-0.023	12.215	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	149	SER	0	-0.047	-0.058	8.683	0.020	0.020	0.000	0.000	0.000	0.000
17	A	150	ASN	0	-0.035	-0.022	9.853	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	151	SER	0	-0.060	-0.013	12.260	0.056	0.056	0.000	0.000	0.000	0.000
19	A	152	PHE	0	-0.011	0.004	14.794	0.018	0.018	0.000	0.000	0.000	0.000
20	A	153	ILE	0	0.024	0.003	17.565	0.024	0.024	0.000	0.000	0.000	0.000
21	A	154	ALA	0	-0.003	0.017	21.215	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	155	ALA	0	0.028	0.009	23.525	0.009	0.009	0.000	0.000	0.000	0.000
23	A	156	PRO	0	-0.017	-0.011	27.290	0.002	0.002	0.000	0.000	0.000	0.000
24	A	157	VAL	0	0.049	0.016	29.067	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	158	THR	0	-0.008	-0.011	31.419	0.001	0.001	0.000	0.000	0.000	0.000
26	A	159	CYS	0	-0.103	-0.031	31.773	0.001	0.001	0.000	0.000	0.000	0.000
27	A	160	PHE	0	0.000	0.007	29.253	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	161	LYS	1	0.967	0.972	34.927	0.038	0.038	0.000	0.000	0.000	0.000
29	A	162	HIS	0	-0.030	-0.004	34.682	0.006	0.006	0.000	0.000	0.000	0.000
30	A	163	ALA	0	-0.012	0.013	33.694	0.001	0.001	0.000	0.000	0.000	0.000
31	A	164	PRO	0	0.069	0.027	34.250	0.003	0.003	0.000	0.000	0.000	0.000
32	A	165	MET	0	-0.010	0.020	34.740	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	166	GLY	0	0.051	0.043	35.624	0.000	0.000	0.000	0.000	0.000	0.000
34	A	167	THR	0	-0.057	-0.038	36.642	0.000	0.000	0.000	0.000	0.000	0.000
35	A	168	CYS	0	-0.092	-0.035	38.489	0.003	0.003	0.000	0.000	0.000	0.000
36	A	169	TRP	0	0.109	0.025	29.470	0.002	0.002	0.000	0.000	0.000	0.000
37	A	170	GLY	0	-0.027	-0.009	34.774	0.000	0.000	0.000	0.000	0.000	0.000
38	A	171	ASP	-1	-0.883	-0.934	36.473	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	172	ILE	0	-0.077	-0.029	30.386	0.003	0.003	0.000	0.000	0.000	0.000
40	A	173	SER	0	-0.030	-0.019	30.302	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	174	GLU	-1	-0.865	-0.947	24.505	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	175	ASN	0	-0.075	-0.046	27.690	0.004	0.004	0.000	0.000	0.000	0.000
43	A	176	VAL	0	-0.054	0.004	29.488	0.003	0.003	0.000	0.000	0.000	0.000
44	A	177	ARG	1	0.862	0.918	30.117	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	178	VAL	0	0.000	0.004	29.338	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	179	GLU	-1	-0.810	-0.919	31.596	0.023	0.023	0.000	0.000	0.000	0.000
47	A	180	VAL	0	0.022	0.005	27.172	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	181	PRO	0	-0.019	-0.015	28.383	0.004	0.004	0.000	0.000	0.000	0.000
49	A	182	ASN	0	-0.006	-0.010	27.365	0.006	0.006	0.000	0.000	0.000	0.000
50	A	183	THR	0	-0.018	-0.014	23.452	0.003	0.003	0.000	0.000	0.000	0.000
51	A	184	ASP	-1	-0.783	-0.850	24.357	0.104	0.104	0.000	0.000	0.000	0.000
52	A	185	CYS	0	0.001	-0.020	25.560	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	186	SER	0	-0.040	-0.017	28.527	0.002	0.002	0.000	0.000	0.000	0.000
54	A	187	LEU	0	-0.032	-0.020	29.687	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	188	PRO	0	0.039	0.035	31.550	0.000	0.000	0.000	0.000	0.000	0.000
56	A	189	THR	0	-0.038	-0.016	33.617	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	190	LYS	1	1.003	0.990	30.178	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	191	VAL	0	0.005	0.004	32.186	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	192	PHE	0	0.000	0.012	31.643	0.001	0.001	0.000	0.000	0.000	0.000
60	A	193	TRP	0	-0.027	-0.017	28.619	0.002	0.002	0.000	0.000	0.000	0.000
61	A	194	ILE	0	0.038	0.024	31.047	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	195	ALA	0	0.020	0.012	26.323	0.006	0.006	0.000	0.000	0.000	0.000
63	A	196	GLY	0	-0.001	0.008	26.895	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	197	ILE	0	-0.017	-0.008	25.248	0.004	0.004	0.000	0.000	0.000	0.000
65	A	198	VAL	0	-0.020	-0.011	20.252	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	199	LYS	1	0.994	0.999	16.350	0.066	0.066	0.000	0.000	0.000	0.000
67	A	200	LEU	0	-0.002	0.012	22.245	0.003	0.003	0.000	0.000	0.000	0.000
68	A	201	ALA	0	-0.022	-0.017	21.402	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	202	GLY	0	0.016	0.014	23.428	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	203	TYR	0	-0.006	-0.073	26.483	0.006	0.006	0.000	0.000	0.000	0.000
71	A	204	ASN	0	-0.026	-0.005	21.617	0.015	0.015	0.000	0.000	0.000	0.000
72	A	205	ALA	0	0.021	0.009	23.782	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	206	LEU	0	-0.031	-0.019	17.501	0.003	0.003	0.000	0.000	0.000	0.000
74	A	207	LEU	0	-0.004	0.002	21.272	0.002	0.002	0.000	0.000	0.000	0.000
75	A	208	ARG	1	0.868	0.907	19.248	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	209	TYR	0	0.001	-0.004	23.285	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	210	GLU	-1	-0.823	-0.930	25.931	0.039	0.039	0.000	0.000	0.000	0.000
78	A	211	GLY	0	0.013	-0.004	28.361	0.002	0.002	0.000	0.000	0.000	0.000
79	A	212	PHE	0	0.073	0.015	21.680	0.002	0.002	0.000	0.000	0.000	0.000
80	A	213	GLU	-1	-0.904	-0.926	23.990	0.062	0.062	0.000	0.000	0.000	0.000
81	A	214	ASN	0	0.006	-0.004	21.590	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	215	ASP	-1	-0.926	-0.951	19.169	0.166	0.166	0.000	0.000	0.000	0.000
83	A	216	SER	0	0.010	-0.006	15.339	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	217	GLY	0	-0.029	-0.006	15.862	0.008	0.008	0.000	0.000	0.000	0.000
85	A	218	LEU	0	-0.042	-0.028	16.507	0.008	0.008	0.000	0.000	0.000	0.000
86	A	219	ASP	-1	-0.780	-0.865	16.931	0.057	0.057	0.000	0.000	0.000	0.000
87	A	220	PHE	0	-0.030	-0.006	17.294	0.003	0.003	0.000	0.000	0.000	0.000
88	A	221	TRP	0	0.008	0.003	15.565	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	222	CYS	0	-0.056	-0.013	20.154	0.005	0.005	0.000	0.000	0.000	0.000
90	A	223	ASN	0	0.092	0.039	23.636	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	224	ILE	0	0.037	0.016	26.346	0.006	0.006	0.000	0.000	0.000	0.000
92	A	225	CYS	0	-0.047	-0.014	28.680	0.002	0.002	0.000	0.000	0.000	0.000
93	A	226	GLY	0	0.019	0.012	29.735	0.000	0.000	0.000	0.000	0.000	0.000
94	A	227	SER	0	0.019	-0.001	30.656	0.001	0.001	0.000	0.000	0.000	0.000
95	A	228	ASP	-1	-0.964	-0.997	30.014	0.013	0.013	0.000	0.000	0.000	0.000
96	A	229	ILE	0	-0.022	-0.002	27.702	0.005	0.005	0.000	0.000	0.000	0.000
97	A	230	HIS	1	0.871	0.954	31.781	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	231	PRO	0	0.069	0.023	34.288	0.001	0.001	0.000	0.000	0.000	0.000
99	A	232	VAL	0	0.048	0.010	35.930	0.001	0.001	0.000	0.000	0.000	0.000
100	A	233	GLY	0	-0.003	0.006	37.093	0.001	0.001	0.000	0.000	0.000	0.000
101	A	234	TRP	0	-0.024	-0.011	36.600	0.000	0.000	0.000	0.000	0.000	0.000
102	A	235	CYS	0	-0.005	0.000	37.128	0.000	0.000	0.000	0.000	0.000	0.000
103	A	236	ALA	0	0.006	0.013	39.164	0.000	0.000	0.000	0.000	0.000	0.000
104	A	237	ALA	0	-0.026	-0.002	42.143	0.000	0.000	0.000	0.000	0.000	0.000
105	A	238	SER	0	-0.017	-0.006	42.121	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	239	GLY	0	-0.040	-0.005	43.577	0.000	0.000	0.000	0.000	0.000	0.000
107	A	240	LYS	1	0.903	0.929	38.600	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	241	PRO	0	0.000	0.009	38.499	0.000	0.000	0.000	0.000	0.000	0.000
109	A	242	LEU	0	-0.022	-0.007	34.437	0.002	0.002	0.000	0.000	0.000	0.000
110	A	243	VAL	0	-0.028	-0.020	32.443	0.001	0.001	0.000	0.000	0.000	0.000
111	A	244	PRO	0	-0.004	-0.004	31.344	0.001	0.001	0.000	0.000	0.000	0.000
112	A	245	PRO	0	-0.015	-0.002	25.961	0.001	0.001	0.000	0.000	0.000	0.000
113	A	246	ARG	1	0.985	0.992	26.658	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	247	THR	0	-0.048	-0.046	22.376	0.005	0.005	0.000	0.000	0.000	0.000
115	A	248	ILE	0	-0.042	-0.020	25.517	0.002	0.002	0.000	0.000	0.000	0.000
116	A	249	GLN	0	-0.001	0.004	27.971	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	250	HIS	0	-0.024	-0.022	30.571	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	251	LYS	1	0.886	0.969	25.370	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	252	TYR	0	-0.030	-0.025	29.360	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	253	THR	0	0.023	0.021	34.072	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	254	ASN	0	0.005	-0.008	37.470	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	255	TRP	0	0.109	0.038	31.168	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	256	LYS	1	0.993	1.008	37.839	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	257	ALA	0	-0.014	-0.018	40.853	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	258	PHE	0	-0.022	0.002	31.219	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	259	LEU	0	0.055	0.014	34.290	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	260	VAL	0	-0.024	0.003	37.279	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	261	LYS	1	0.918	0.948	38.025	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	262	ARG	1	0.798	0.907	30.251	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	263	LEU	0	0.026	-0.001	34.305	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	264	THR	0	-0.060	-0.007	37.289	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	265	GLY	0	0.030	0.013	39.777	0.000	0.000	0.000	0.000	0.000	0.000
133	A	266	ALA	0	-0.037	-0.006	35.353	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	267	LYS	1	0.988	0.990	34.827	0.002	0.002	0.000	0.000	0.000	0.000
135	A	268	THR	0	0.007	0.000	34.920	0.002	0.002	0.000	0.000	0.000	0.000
136	A	269	LEU	0	-0.034	-0.021	33.044	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	270	PRO	0	0.004	0.005	36.697	0.002	0.002	0.000	0.000	0.000	0.000
138	A	271	PRO	0	-0.014	-0.009	40.028	0.001	0.001	0.000	0.000	0.000	0.000
139	A	272	ASP	-1	-0.889	-0.953	42.803	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	273	PHE	0	0.070	0.037	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	274	SER	0	-0.006	-0.020	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	275	GLN	0	-0.020	0.002	38.890	0.000	0.000	0.000	0.000	0.000	0.000
143	A	276	LYS	1	0.968	0.986	39.589	0.012	0.012	0.000	0.000	0.000	0.000
144	A	277	VAL	0	0.060	0.018	34.824	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	278	SER	0	-0.044	0.010	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	279	GLU	-1	-0.881	-0.955	39.962	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	280	SER	0	-0.112	-0.066	37.662	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	281	MET	0	-0.041	-0.023	35.026	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	282	GLN	0	-0.061	-0.019	39.049	0.000	0.000	0.000	0.000	0.000	0.000
150	A	283	TYR	0	0.058	0.018	37.234	0.000	0.000	0.000	0.000	0.000	0.000
151	A	284	PRO	0	-0.040	-0.025	43.855	0.001	0.001	0.000	0.000	0.000	0.000
152	A	285	PHE	0	0.028	0.002	45.229	0.001	0.001	0.000	0.000	0.000	0.000
153	A	286	LYS	1	0.904	0.934	45.809	0.018	0.018	0.000	0.000	0.000	0.000
154	A	287	PRO	0	0.058	0.000	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	288	CYS	0	-0.033	-0.013	48.001	0.001	0.001	0.000	0.000	0.000	0.000
156	A	289	MET	0	0.000	0.061	49.861	0.000	0.000	0.000	0.000	0.000	0.000
157	A	290	ARG	1	0.788	0.868	50.741	0.019	0.019	0.000	0.000	0.000	0.000
158	A	291	VAL	0	-0.002	0.018	48.532	0.001	0.001	0.000	0.000	0.000	0.000
159	A	292	GLU	-1	-0.765	-0.854	51.948	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	293	VAL	0	0.023	0.010	46.366	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	294	VAL	0	0.019	0.014	46.587	0.001	0.001	0.000	0.000	0.000	0.000
162	A	295	ASP	-1	-0.820	-0.934	48.520	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	296	LYS	1	0.945	0.977	42.234	0.043	0.043	0.000	0.000	0.000	0.000
164	A	297	ARG	1	0.869	0.936	45.843	0.036	0.036	0.000	0.000	0.000	0.000
165	A	298	HIS	0	-0.038	-0.025	48.862	0.001	0.001	0.000	0.000	0.000	0.000
166	A	299	LEU	0	0.100	0.048	46.447	0.001	0.001	0.000	0.000	0.000	0.000
167	A	300	CYS	0	-0.059	0.020	50.561	0.001	0.001	0.000	0.000	0.000	0.000
168	A	301	ARG	1	0.795	0.905	53.614	0.030	0.030	0.000	0.000	0.000	0.000
169	A	302	THR	0	-0.032	-0.059	52.661	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	303	ARG	1	0.852	0.919	50.895	0.031	0.031	0.000	0.000	0.000	0.000
171	A	304	VAL	0	0.014	0.012	52.372	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	305	ALA	0	-0.020	0.004	48.432	0.000	0.000	0.000	0.000	0.000	0.000
173	A	306	VAL	0	-0.007	-0.012	49.458	0.001	0.001	0.000	0.000	0.000	0.000
174	A	307	VAL	0	0.004	0.007	45.044	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	308	GLU	-1	-0.845	-0.911	42.394	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	309	SER	0	-0.018	-0.008	41.025	0.001	0.001	0.000	0.000	0.000	0.000
177	A	310	VAL	0	-0.021	-0.014	40.668	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	311	ILE	0	0.013	0.010	34.379	0.002	0.002	0.000	0.000	0.000	0.000
179	A	312	GLY	0	0.063	0.021	35.354	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	313	GLY	0	-0.025	-0.010	36.356	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	314	ARG	1	0.837	0.906	34.509	0.053	0.053	0.000	0.000	0.000	0.000
182	A	315	LEU	0	-0.025	-0.021	38.662	0.002	0.002	0.000	0.000	0.000	0.000
183	A	316	ARG	1	0.841	0.934	39.582	0.034	0.034	0.000	0.000	0.000	0.000
184	A	317	LEU	0	-0.046	-0.021	41.643	0.003	0.003	0.000	0.000	0.000	0.000
185	A	318	VAL	0	0.067	0.029	44.551	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	319	TYR	0	-0.015	-0.011	46.975	0.001	0.001	0.000	0.000	0.000	0.000
187	A	320	GLU	-1	-0.752	-0.869	49.935	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	321	GLU	-1	-0.922	-0.966	53.222	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	322	SER	0	-0.039	-0.017	49.281	0.000	0.000	0.000	0.000	0.000	0.000
190	A	323	GLU	-1	-0.959	-0.983	50.130	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	324	ASP	-1	-0.820	-0.913	44.486	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	325	ARG	1	0.900	0.954	41.675	0.034	0.034	0.000	0.000	0.000	0.000
193	A	326	THR	0	-0.058	-0.045	41.395	0.001	0.001	0.000	0.000	0.000	0.000
194	A	327	ASP	-1	-0.825	-0.907	42.490	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	328	ASP	-1	-0.886	-0.944	40.124	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	329	PHE	0	-0.032	-0.039	42.117	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	330	TRP	0	0.039	0.025	37.294	0.002	0.002	0.000	0.000	0.000	0.000
198	A	331	CYS	0	-0.013	-0.010	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	332	HIS	0	0.066	0.048	37.511	0.002	0.002	0.000	0.000	0.000	0.000
200	A	333	MET	0	0.026	0.010	40.238	0.002	0.002	0.000	0.000	0.000	0.000
201	A	334	HIS	0	-0.038	-0.017	42.352	0.001	0.001	0.000	0.000	0.000	0.000
202	A	335	SER	0	0.029	0.025	42.296	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	336	PRO	0	0.023	0.009	43.243	0.002	0.002	0.000	0.000	0.000	0.000
204	A	337	LEU	0	-0.003	-0.017	43.215	0.001	0.001	0.000	0.000	0.000	0.000
205	A	338	ILE	0	-0.029	0.001	45.399	0.001	0.001	0.000	0.000	0.000	0.000
206	A	339	HIS	1	0.870	0.938	48.491	0.030	0.030	0.000	0.000	0.000	0.000
207	A	340	HIS	0	0.068	0.039	52.025	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	341	ILE	0	0.002	-0.004	54.803	0.000	0.000	0.000	0.000	0.000	0.000
209	A	342	GLY	0	-0.030	-0.026	57.334	0.001	0.001	0.000	0.000	0.000	0.000
210	A	343	TRP	0	-0.013	-0.003	53.566	0.000	0.000	0.000	0.000	0.000	0.000
211	A	344	SER	0	0.016	0.018	56.269	0.000	0.000	0.000	0.000	0.000	0.000
212	A	345	ARG	1	0.938	0.967	58.174	0.018	0.018	0.000	0.000	0.000	0.000
213	A	346	SER	0	-0.027	-0.008	60.603	0.001	0.001	0.000	0.000	0.000	0.000
214	A	347	ILE	0	-0.029	0.003	56.906	0.000	0.000	0.000	0.000	0.000	0.000
215	A	348	GLY	0	0.025	0.009	60.156	0.000	0.000	0.000	0.000	0.000	0.000
216	A	349	HIS	0	-0.049	-0.026	53.934	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	350	ARG	1	0.907	0.941	57.688	0.027	0.027	0.000	0.000	0.000	0.000
218	A	351	PHE	0	0.009	0.012	56.999	0.000	0.000	0.000	0.000	0.000	0.000
219	A	352	LYS	1	0.928	0.963	55.153	0.026	0.026	0.000	0.000	0.000	0.000
220	A	353	ARG	1	0.906	0.945	58.303	0.020	0.020	0.000	0.000	0.000	0.000
221	A	354	SER	0	-0.001	0.020	59.392	0.000	0.000	0.000	0.000	0.000	0.000
222	A	355	ASP	-1	-0.882	-0.953	60.936	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	356	ILE	0	-0.026	-0.011	63.543	0.000	0.000	0.000	0.000	0.000	0.000
224	A	357	THR	0	-0.023	-0.014	62.986	0.001	0.001	0.000	0.000	0.000	0.000
225	A	358	LYS	1	0.835	0.918	59.349	0.016	0.016	0.000	0.000	0.000	0.000
226	A	359	LYS	1	0.922	0.955	57.096	0.021	0.021	0.000	0.000	0.000	0.000
227	A	360	GLN	0	0.024	0.024	59.017	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	361	ASP	-1	-0.898	-0.932	56.447	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	362	GLY	0	-0.046	-0.028	56.142	0.000	0.000	0.000	0.000	0.000	0.000
230	A	363	HIS	0	0.005	0.009	52.705	0.000	0.000	0.000	0.000	0.000	0.000
231	A	364	PHE	0	-0.018	-0.011	53.204	0.001	0.001	0.000	0.000	0.000	0.000
232	A	365	ASP	-1	-0.830	-0.916	55.168	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	366	THR	0	-0.011	-0.041	50.962	0.001	0.001	0.000	0.000	0.000	0.000
234	A	367	PRO	0	-0.002	-0.004	53.340	0.000	0.000	0.000	0.000	0.000	0.000
235	A	368	PRO	0	0.082	0.024	53.974	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	369	HIS	0	-0.035	-0.009	53.798	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	370	LEU	0	-0.046	-0.026	49.872	0.000	0.000	0.000	0.000	0.000	0.000
238	A	371	PHE	0	-0.025	-0.002	49.145	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	372	ALA	0	0.036	0.024	46.548	0.001	0.001	0.000	0.000	0.000	0.000
240	A	373	LYS	1	0.937	0.965	48.623	0.021	0.021	0.000	0.000	0.000	0.000
241	A	374	VAL	0	0.030	0.019	49.940	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	375	LYS	1	0.943	0.976	50.908	0.029	0.029	0.000	0.000	0.000	0.000
243	A	376	GLU	-1	-0.914	-0.956	52.644	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	377	VAL	0	-0.059	-0.034	55.180	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	378	ASP	-1	-0.819	-0.872	57.790	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	379	GLN	0	-0.068	-0.033	60.421	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	380	SER	0	-0.071	-0.070	62.172	0.000	0.000	0.000	0.000	0.000	0.000
248	A	381	GLY	0	0.015	0.015	64.644	0.001	0.001	0.000	0.000	0.000	0.000
249	A	382	GLU	-1	-0.989	-1.001	62.858	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	383	TRP	0	0.056	0.019	56.515	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	384	PHE	0	0.019	-0.003	53.494	0.000	0.000	0.000	0.000	0.000	0.000
252	A	385	LYS	1	0.932	0.938	59.226	0.023	0.023	0.000	0.000	0.000	0.000
253	A	386	GLU	-1	-0.890	-0.956	59.887	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	387	GLY	0	-0.011	-0.007	59.428	0.001	0.001	0.000	0.000	0.000	0.000
255	A	388	MET	0	-0.103	-0.010	57.308	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	389	LYS	1	0.878	0.940	54.141	0.031	0.031	0.000	0.000	0.000	0.000
257	A	390	LEU	0	-0.029	-0.024	50.491	0.001	0.001	0.000	0.000	0.000	0.000
258	A	391	GLU	-1	-0.725	-0.859	45.918	-0.047	-0.047	0.000	0.000	0.000	0.000
259	A	392	ALA	0	0.005	-0.004	45.776	0.001	0.001	0.000	0.000	0.000	0.000
260	A	393	ILE	0	0.001	0.022	39.506	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	394	ASP	-1	-0.838	-0.916	42.043	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	395	PRO	0	-0.049	-0.015	41.601	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	396	LEU	0	-0.027	-0.021	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	397	ASN	0	0.045	0.013	37.671	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	398	LEU	0	0.056	0.023	36.736	0.000	0.000	0.000	0.000	0.000	0.000
266	A	399	SER	0	0.013	0.024	33.621	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	400	THR	0	-0.067	-0.018	36.035	0.000	0.000	0.000	0.000	0.000	0.000
268	A	401	ILE	0	0.006	-0.009	39.252	0.003	0.003	0.000	0.000	0.000	0.000
269	A	402	CYS	0	0.009	0.006	42.109	0.000	0.000	0.000	0.000	0.000	0.000
270	A	403	VAL	0	-0.008	0.008	45.416	0.002	0.002	0.000	0.000	0.000	0.000
271	A	404	ALA	0	0.009	0.007	48.958	0.000	0.000	0.000	0.000	0.000	0.000
272	A	405	THR	0	-0.020	-0.028	50.979	0.002	0.002	0.000	0.000	0.000	0.000
273	A	406	ILE	0	-0.023	-0.002	54.103	0.000	0.000	0.000	0.000	0.000	0.000
274	A	407	ARG	1	0.906	0.949	56.196	0.032	0.032	0.000	0.000	0.000	0.000
275	A	408	LYS	1	0.939	0.972	57.726	0.025	0.025	0.000	0.000	0.000	0.000
276	A	409	VAL	0	-0.011	0.010	58.011	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	410	LEU	0	-0.105	-0.042	56.775	0.001	0.001	0.000	0.000	0.000	0.000
278	A	411	ALA	0	0.038	0.022	60.080	0.000	0.000	0.000	0.000	0.000	0.000
279	A	412	ASP	-1	-0.868	-0.951	57.864	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	413	GLY	0	0.027	0.009	56.207	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	414	PHE	0	-0.037	-0.022	51.552	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	415	LEU	0	-0.006	0.003	53.485	0.001	0.001	0.000	0.000	0.000	0.000
283	A	416	MET	0	-0.038	-0.009	53.539	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	417	ILE	0	-0.019	-0.014	50.371	0.001	0.001	0.000	0.000	0.000	0.000
285	A	418	GLY	0	0.033	0.032	51.856	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	419	ILE	0	0.032	0.007	46.066	0.000	0.000	0.000	0.000	0.000	0.000
287	A	420	ASP	-1	-0.720	-0.828	50.352	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	421	GLY	0	0.001	-0.004	50.803	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	422	SER	0	-0.082	-0.055	47.904	0.000	0.000	0.000	0.000	0.000	0.000
290	A	423	GLU	-1	-0.834	-0.924	50.986	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	424	ALA	0	-0.003	0.012	53.996	0.001	0.001	0.000	0.000	0.000	0.000
292	A	425	ALA	0	-0.001	-0.013	56.088	0.001	0.001	0.000	0.000	0.000	0.000
293	A	426	ASP	-1	-0.898	-0.947	58.147	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	427	GLY	0	0.015	-0.002	57.082	0.001	0.001	0.000	0.000	0.000	0.000
295	A	428	SER	0	-0.068	-0.046	54.933	0.000	0.000	0.000	0.000	0.000	0.000
296	A	429	ASP	-1	-0.792	-0.898	51.036	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	430	TRP	0	-0.120	-0.056	51.125	0.000	0.000	0.000	0.000	0.000	0.000
298	A	431	PHE	0	0.097	0.045	48.446	0.000	0.000	0.000	0.000	0.000	0.000
299	A	432	CYS	0	-0.040	-0.015	50.285	0.001	0.001	0.000	0.000	0.000	0.000
300	A	433	TYR	0	0.007	-0.007	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	434	HIS	0	0.028	0.040	49.597	0.000	0.000	0.000	0.000	0.000	0.000
302	A	435	ALA	0	0.044	0.018	50.587	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	436	THR	0	-0.096	-0.087	49.910	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	437	SER	0	-0.035	-0.009	46.257	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	438	PRO	0	-0.006	-0.016	42.310	0.000	0.000	0.000	0.000	0.000	0.000
306	A	439	SER	0	0.004	0.016	42.061	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	440	ILE	0	-0.045	-0.005	43.909	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	441	PHE	0	0.002	-0.017	41.561	0.000	0.000	0.000	0.000	0.000	0.000
309	A	442	PRO	0	-0.005	0.006	47.298	0.001	0.001	0.000	0.000	0.000	0.000
310	A	443	VAL	0	0.016	-0.008	48.666	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	444	GLY	0	-0.005	0.005	48.331	0.001	0.001	0.000	0.000	0.000	0.000
312	A	445	PHE	0	-0.033	-0.009	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	446	CYS	0	-0.040	-0.039	42.170	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	447	GLU	-1	-0.921	-0.948	41.887	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	448	ILE	0	-0.016	-0.011	43.233	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	449	ASN	0	-0.062	-0.025	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	450	MET	0	-0.048	-0.013	37.882	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	451	ILE	0	-0.060	-0.037	37.547	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	452	GLU	-1	-0.926	-0.961	37.604	-0.071	-0.071	0.000	0.000	0.000	0.000
320	A	453	LEU	0	-0.038	-0.009	39.601	0.000	0.000	0.000	0.000	0.000	0.000
321	A	454	THR	0	0.006	-0.009	41.483	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	455	PRO	0	-0.026	-0.014	43.695	0.003	0.003	0.000	0.000	0.000	0.000
323	A	456	PRO	0	0.027	0.007	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	457	ARG	1	0.990	1.004	47.426	0.042	0.042	0.000	0.000	0.000	0.000
325	A	458	GLY	0	-0.021	-0.011	49.148	0.002	0.002	0.000	0.000	0.000	0.000
326	A	459	TYR	0	-0.072	-0.024	50.475	0.001	0.001	0.000	0.000	0.000	0.000
327	A	460	THR	0	0.036	-0.004	50.076	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	461	LYS	1	0.866	0.947	51.269	0.031	0.031	0.000	0.000	0.000	0.000
329	A	462	LEU	0	0.014	0.034	45.956	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	463	PRO	0	0.018	-0.008	46.144	0.001	0.001	0.000	0.000	0.000	0.000
331	A	464	PHE	0	0.042	0.013	47.489	0.002	0.002	0.000	0.000	0.000	0.000
332	A	465	LYS	1	0.978	0.993	48.899	0.036	0.036	0.000	0.000	0.000	0.000
333	A	466	TRP	0	0.048	0.003	48.555	0.002	0.002	0.000	0.000	0.000	0.000
334	A	467	PHE	0	-0.040	-0.012	52.901	0.001	0.001	0.000	0.000	0.000	0.000
335	A	468	ASP	-1	-0.806	-0.904	55.427	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	469	TYR	0	-0.006	-0.031	54.079	0.001	0.001	0.000	0.000	0.000	0.000
337	A	470	LEU	0	-0.005	0.015	55.945	0.001	0.001	0.000	0.000	0.000	0.000
338	A	471	ARG	1	0.831	0.912	58.326	0.030	0.030	0.000	0.000	0.000	0.000
339	A	472	GLU	-1	-0.956	-0.993	57.633	-0.031	-0.031	0.000	0.000	0.000	0.000
340	A	473	THR	0	-0.039	-0.039	57.372	0.001	0.001	0.000	0.000	0.000	0.000
341	A	474	GLY	0	-0.022	0.012	60.595	0.001	0.001	0.000	0.000	0.000	0.000
342	A	475	SER	0	-0.035	-0.013	59.158	0.000	0.000	0.000	0.000	0.000	0.000
343	A	476	ILE	0	0.009	-0.001	59.826	0.000	0.000	0.000	0.000	0.000	0.000
344	A	477	ALA	0	0.038	0.019	54.812	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	478	ALA	0	0.002	-0.008	54.452	0.001	0.001	0.000	0.000	0.000	0.000
346	A	479	PRO	0	-0.012	-0.019	54.972	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	480	VAL	0	0.098	0.037	51.238	0.000	0.000	0.000	0.000	0.000	0.000
348	A	481	LYS	1	0.923	0.971	52.987	0.024	0.024	0.000	0.000	0.000	0.000
349	A	482	LEU	0	-0.036	-0.008	55.114	0.001	0.001	0.000	0.000	0.000	0.000
350	A	483	PHE	0	0.022	0.011	49.496	0.000	0.000	0.000	0.000	0.000	0.000
351	A	484	ASN	0	-0.026	-0.007	49.580	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	485	LYS	1	0.867	0.933	45.320	0.038	0.038	0.000	0.000	0.000	0.000
353	A	486	ASP	-1	-0.894	-0.945	46.074	-0.033	-0.033	0.000	0.000	0.000	0.000
354	A	487	VAL	0	-0.024	-0.010	40.991	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	488	PRO	0	0.031	0.022	40.192	0.001	0.001	0.000	0.000	0.000	0.000
356	A	489	ASN	0	-0.022	-0.010	37.587	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	490	HIS	0	0.019	0.000	34.236	0.000	0.000	0.000	0.000	0.000	0.000
358	A	491	GLY	0	0.031	0.021	33.656	0.000	0.000	0.000	0.000	0.000	0.000
359	A	492	PHE	0	0.020	0.004	29.750	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	493	ARG	1	0.907	0.918	27.541	0.075	0.075	0.000	0.000	0.000	0.000
361	A	494	VAL	0	0.014	0.003	25.678	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	495	GLY	0	-0.001	-0.001	23.123	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	496	MET	0	-0.101	-0.013	22.198	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	497	LYS	1	0.816	0.883	18.503	0.214	0.214	0.000	0.000	0.000	0.000
365	A	498	LEU	0	-0.023	-0.027	23.129	0.015	0.015	0.000	0.000	0.000	0.000
366	A	499	GLU	-1	-0.746	-0.871	24.759	-0.090	-0.090	0.000	0.000	0.000	0.000
367	A	500	ALA	0	0.021	0.004	26.767	0.009	0.009	0.000	0.000	0.000	0.000
368	A	501	VAL	0	-0.013	-0.005	29.113	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	502	ASP	-1	-0.783	-0.891	30.399	-0.091	-0.091	0.000	0.000	0.000	0.000
370	A	503	LEU	0	-0.064	-0.042	31.987	0.006	0.006	0.000	0.000	0.000	0.000
371	A	504	MET	0	-0.050	-0.002	34.436	0.006	0.006	0.000	0.000	0.000	0.000
372	A	505	GLU	-1	-0.908	-0.957	33.191	-0.063	-0.063	0.000	0.000	0.000	0.000
373	A	506	PRO	0	0.025	0.008	33.775	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	507	ARG	1	0.879	0.951	31.939	0.067	0.067	0.000	0.000	0.000	0.000
375	A	508	LEU	0	-0.046	0.000	28.996	0.000	0.000	0.000	0.000	0.000	0.000
376	A	509	ILE	0	0.051	0.021	27.898	0.001	0.001	0.000	0.000	0.000	0.000
377	A	510	CYS	0	-0.006	-0.004	25.021	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	511	VAL	0	-0.026	0.001	19.488	0.006	0.006	0.000	0.000	0.000	0.000
379	A	512	ALA	0	0.019	0.023	22.862	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	513	THR	0	-0.025	-0.035	22.203	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	514	VAL	0	-0.005	0.026	24.537	0.006	0.006	0.000	0.000	0.000	0.000
382	A	515	THR	0	0.057	0.020	24.882	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	516	ARG	1	0.885	0.946	27.295	0.085	0.085	0.000	0.000	0.000	0.000
384	A	517	ILE	0	0.006	-0.001	30.411	0.002	0.002	0.000	0.000	0.000	0.000
385	A	518	ILE	0	-0.023	-0.007	33.574	0.002	0.002	0.000	0.000	0.000	0.000
386	A	519	HIS	0	0.023	0.013	37.233	0.003	0.003	0.000	0.000	0.000	0.000
387	A	520	ARG	1	0.805	0.865	37.712	0.042	0.042	0.000	0.000	0.000	0.000
388	A	521	LEU	0	-0.043	-0.007	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	522	LEU	0	-0.010	0.002	32.089	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	523	ARG	1	0.893	0.959	30.456	0.094	0.094	0.000	0.000	0.000	0.000
391	A	524	ILE	0	-0.016	-0.014	28.290	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	525	HIS	0	-0.023	-0.019	22.804	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	526	PHE	0	0.006	0.006	24.813	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	527	ASP	-1	-0.705	-0.829	19.193	-0.218	-0.218	0.000	0.000	0.000	0.000
395	A	528	GLY	0	-0.027	-0.017	19.269	0.001	0.001	0.000	0.000	0.000	0.000
396	A	529	TRP	0	-0.039	-0.016	20.115	0.001	0.001	0.000	0.000	0.000	0.000
397	A	530	GLU	-1	-0.903	-0.958	23.719	-0.148	-0.148	0.000	0.000	0.000	0.000
398	A	531	GLU	-1	-0.940	-0.968	26.007	-0.148	-0.148	0.000	0.000	0.000	0.000
399	A	532	GLU	-1	-0.941	-0.977	27.520	-0.117	-0.117	0.000	0.000	0.000	0.000
400	A	533	TYR	0	-0.060	-0.024	28.803	0.014	0.014	0.000	0.000	0.000	0.000
401	A	534	ASP	-1	-0.822	-0.903	27.839	-0.128	-0.128	0.000	0.000	0.000	0.000
402	A	535	GLN	0	-0.022	-0.022	30.458	0.011	0.011	0.000	0.000	0.000	0.000
403	A	536	TRP	0	-0.042	-0.033	33.104	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	537	VAL	0	0.014	0.002	33.483	0.004	0.004	0.000	0.000	0.000	0.000
405	A	538	ASP	-1	-0.758	-0.868	35.983	-0.048	-0.048	0.000	0.000	0.000	0.000
406	A	539	CYS	0	-0.022	-0.011	35.555	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	540	GLU	-1	-0.952	-0.982	36.312	-0.038	-0.038	0.000	0.000	0.000	0.000
408	A	541	SER	0	-0.005	0.015	36.284	0.003	0.003	0.000	0.000	0.000	0.000
409	A	542	PRO	0	0.016	-0.007	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	543	ASP	-1	-0.855	-0.943	35.123	-0.053	-0.053	0.000	0.000	0.000	0.000
411	A	544	LEU	0	-0.010	0.002	30.736	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	545	TYR	0	0.000	0.016	29.886	0.009	0.009	0.000	0.000	0.000	0.000
413	A	546	PRO	0	0.024	0.027	28.329	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	547	VAL	0	0.037	0.020	21.781	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	548	GLY	0	0.004	0.003	24.843	0.009	0.009	0.000	0.000	0.000	0.000
416	A	549	TRP	0	-0.001	0.002	25.552	0.008	0.008	0.000	0.000	0.000	0.000
417	A	550	CYS	0	-0.026	0.007	26.309	0.005	0.005	0.000	0.000	0.000	0.000
418	A	551	GLN	0	-0.026	-0.006	23.745	0.000	0.000	0.000	0.000	0.000	0.000
419	A	552	LEU	0	-0.077	-0.034	27.052	0.006	0.006	0.000	0.000	0.000	0.000
420	A	553	THR	0	-0.064	-0.052	30.062	0.004	0.004	0.000	0.000	0.000	0.000
421	A	554	GLY	0	-0.021	0.001	30.449	0.003	0.003	0.000	0.000	0.000	0.000
422	A	555	TYR	0	-0.076	-0.055	30.164	0.003	0.003	0.000	0.000	0.000	0.000
423	A	556	GLN	0	-0.020	-0.009	24.733	0.005	0.005	0.000	0.000	0.000	0.000
424	A	557	LEU	0	0.004	-0.012	22.227	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	558	GLN	0	-0.050	-0.036	24.054	0.006	0.006	0.000	0.000	0.000	0.000
426	A	559	PRO	0	-0.013	-0.010	18.738	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	560	PRO	0	0.014	-0.006	17.010	0.007	0.007	0.000	0.000	0.000	0.000
428	A	561	ALA	0	-0.009	0.020	18.959	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	562	SER	0	-0.032	-0.018	16.941	-0.027	-0.027	0.000	0.000	0.000	0.000
430	A	563	NME	0	0.014	0.012	16.947	-0.037	-0.037	0.000	0.000	0.000	0.000

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