FMO DATABASE

FMODB ID: 82Q3Y

Calculation Name: 4C5I-A-Xray372

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: 2023-03-14

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	OptHSide
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	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7467322.207483
FMO2-HF: Nuclear repulsion	7294548.252776
FMO2-HF: Total energy	-172773.954708
FMO2-MP2: Total energy	-173268.777577

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:135:ALA)

Summations of interaction energy for fragment #1(A:135: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.
0.086000000000001	1.568	-0.023	-0.646	-0.813	0

Interaction energy analysis for fragmet #1(A:135:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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].
3	A	137	SER	0	0.000	0.009	3.807	0.438	1.920	-0.023	-0.646	-0.813
4	A	138	MET	0	-0.025	-0.018	6.041	-0.388	-0.388	0.000	0.000	0.000
5	A	139	GLU	-1	-0.937	-0.960	9.611	0.613	0.613	0.000	0.000	0.000
6	A	140	GLY	0	0.001	-0.001	11.292	-0.076	-0.076	0.000	0.000	0.000
7	A	141	PHE	0	0.013	0.002	12.748	0.061	0.061	0.000	0.000	0.000
8	A	142	SER	0	0.023	0.002	13.631	0.001	0.001	0.000	0.000	0.000
9	A	143	TRP	0	0.032	-0.017	14.166	0.030	0.030	0.000	0.000	0.000
10	A	144	GLY	0	0.017	0.005	15.575	0.001	0.001	0.000	0.000	0.000
11	A	145	ASN	0	0.035	0.012	10.439	-0.023	-0.023	0.000	0.000	0.000
12	A	146	TYR	0	-0.046	-0.024	10.745	0.070	0.070	0.000	0.000	0.000
13	A	147	ILE	0	0.006	0.002	12.031	-0.023	-0.023	0.000	0.000	0.000
14	A	148	ASN	0	0.003	-0.015	12.847	-0.071	-0.071	0.000	0.000	0.000
15	A	149	SER	0	-0.033	-0.018	7.487	0.102	0.102	0.000	0.000	0.000
16	A	150	ASN	0	-0.051	-0.026	9.167	-0.074	-0.074	0.000	0.000	0.000
17	A	151	SER	0	-0.053	-0.011	11.054	-0.047	-0.047	0.000	0.000	0.000
18	A	152	PHE	0	-0.007	0.002	12.783	-0.029	-0.029	0.000	0.000	0.000
19	A	153	ILE	0	0.016	0.000	16.303	0.015	0.015	0.000	0.000	0.000
20	A	154	ALA	0	0.016	0.025	20.048	-0.012	-0.012	0.000	0.000	0.000
21	A	155	ALA	0	0.025	0.011	21.984	0.000	0.000	0.000	0.000	0.000
22	A	156	PRO	0	-0.014	-0.008	25.622	0.005	0.005	0.000	0.000	0.000
23	A	157	VAL	0	0.060	0.015	27.844	-0.006	-0.006	0.000	0.000	0.000
24	A	158	THR	0	0.007	0.000	30.146	-0.003	-0.003	0.000	0.000	0.000
25	A	159	CYS	0	-0.091	-0.029	29.928	-0.003	-0.003	0.000	0.000	0.000
26	A	160	PHE	0	-0.005	0.008	27.014	-0.004	-0.004	0.000	0.000	0.000
27	A	161	LYS	1	0.911	0.942	33.061	-0.024	-0.024	0.000	0.000	0.000
28	A	162	HIS	0	-0.023	0.007	32.511	0.001	0.001	0.000	0.000	0.000
29	A	163	ALA	0	-0.010	0.014	32.002	0.000	0.000	0.000	0.000	0.000
30	A	164	PRO	0	0.065	0.022	32.698	0.000	0.000	0.000	0.000	0.000
31	A	165	MET	0	-0.020	0.009	33.608	0.002	0.002	0.000	0.000	0.000
32	A	166	GLY	0	0.049	0.043	34.340	0.002	0.002	0.000	0.000	0.000
33	A	167	THR	0	-0.057	-0.036	35.341	0.000	0.000	0.000	0.000	0.000
34	A	168	CYS	0	-0.081	-0.032	37.573	-0.001	-0.001	0.000	0.000	0.000
35	A	169	TRP	0	0.103	0.023	29.049	0.003	0.003	0.000	0.000	0.000
36	A	170	GLY	0	-0.031	-0.014	34.329	0.003	0.003	0.000	0.000	0.000
37	A	171	ASP	-1	-0.905	-0.946	36.268	0.049	0.049	0.000	0.000	0.000
38	A	172	ILE	0	-0.057	-0.021	30.271	0.005	0.005	0.000	0.000	0.000
39	A	173	SER	0	-0.034	-0.024	30.352	-0.003	-0.003	0.000	0.000	0.000
40	A	174	GLU	-1	-0.832	-0.934	24.759	0.115	0.115	0.000	0.000	0.000
41	A	175	ASN	0	-0.092	-0.056	28.646	-0.003	-0.003	0.000	0.000	0.000
42	A	176	VAL	0	-0.061	0.001	30.550	-0.004	-0.004	0.000	0.000	0.000
43	A	177	ARG	1	0.856	0.904	31.139	-0.084	-0.084	0.000	0.000	0.000
44	A	178	VAL	0	-0.004	0.007	30.234	-0.007	-0.007	0.000	0.000	0.000
45	A	179	GLU	-1	-0.786	-0.908	33.003	0.081	0.081	0.000	0.000	0.000
46	A	180	VAL	0	0.003	-0.001	28.470	-0.003	-0.003	0.000	0.000	0.000
47	A	181	PRO	0	-0.023	-0.015	29.829	-0.001	-0.001	0.000	0.000	0.000
48	A	182	ASN	0	-0.012	-0.012	29.248	0.021	0.021	0.000	0.000	0.000
49	A	183	THR	0	-0.013	-0.015	25.350	-0.001	-0.001	0.000	0.000	0.000
50	A	184	ASP	-1	-0.786	-0.854	26.237	0.181	0.181	0.000	0.000	0.000
51	A	185	CYS	0	0.010	-0.016	27.586	-0.014	-0.014	0.000	0.000	0.000
52	A	186	SER	0	-0.040	-0.015	30.400	0.004	0.004	0.000	0.000	0.000
53	A	187	LEU	0	-0.035	-0.021	31.646	-0.006	-0.006	0.000	0.000	0.000
54	A	188	PRO	0	0.037	0.029	33.282	0.004	0.004	0.000	0.000	0.000
55	A	189	THR	0	-0.036	-0.015	35.165	0.000	0.000	0.000	0.000	0.000
56	A	190	LYS	1	0.943	0.961	31.160	-0.097	-0.097	0.000	0.000	0.000
57	A	191	VAL	0	-0.014	-0.001	33.893	-0.007	-0.007	0.000	0.000	0.000
58	A	192	PHE	0	0.000	0.010	33.350	0.006	0.006	0.000	0.000	0.000
59	A	193	TRP	0	-0.017	-0.013	30.548	-0.005	-0.005	0.000	0.000	0.000
60	A	194	ILE	0	0.043	0.028	32.688	0.000	0.000	0.000	0.000	0.000
61	A	195	ALA	0	0.016	0.009	27.809	0.008	0.008	0.000	0.000	0.000
62	A	196	GLY	0	0.009	0.012	28.382	-0.011	-0.011	0.000	0.000	0.000
63	A	197	ILE	0	-0.025	-0.009	25.794	0.014	0.014	0.000	0.000	0.000
64	A	198	VAL	0	-0.023	-0.016	21.379	-0.010	-0.010	0.000	0.000	0.000
65	A	199	LYS	1	0.957	0.980	16.535	-0.227	-0.227	0.000	0.000	0.000
66	A	200	LEU	0	-0.019	0.010	22.667	0.005	0.005	0.000	0.000	0.000
67	A	201	ALA	0	-0.028	-0.019	20.673	-0.006	-0.006	0.000	0.000	0.000
68	A	202	GLY	0	0.019	0.015	22.649	0.002	0.002	0.000	0.000	0.000
69	A	203	TYR	0	-0.009	-0.063	25.378	0.000	0.000	0.000	0.000	0.000
70	A	204	ASN	0	-0.016	-0.003	20.783	0.000	0.000	0.000	0.000	0.000
71	A	205	ALA	0	0.028	0.013	23.513	-0.003	-0.003	0.000	0.000	0.000
72	A	206	LEU	0	-0.020	-0.013	18.418	0.009	0.009	0.000	0.000	0.000
73	A	207	LEU	0	-0.004	0.000	21.976	-0.017	-0.017	0.000	0.000	0.000
74	A	208	ARG	1	0.831	0.876	20.808	-0.186	-0.186	0.000	0.000	0.000
75	A	209	TYR	0	-0.006	-0.011	24.866	-0.016	-0.016	0.000	0.000	0.000
76	A	210	GLU	-1	-0.790	-0.895	27.694	0.106	0.106	0.000	0.000	0.000
77	A	211	GLY	0	0.013	-0.001	30.167	-0.002	-0.002	0.000	0.000	0.000
78	A	212	PHE	0	0.083	0.033	23.786	-0.005	-0.005	0.000	0.000	0.000
79	A	213	GLU	-1	-0.825	-0.855	25.894	0.120	0.120	0.000	0.000	0.000
80	A	214	ASN	0	0.009	-0.003	23.517	0.001	0.001	0.000	0.000	0.000
81	A	215	ASP	-1	-0.916	-0.944	21.323	0.253	0.253	0.000	0.000	0.000
82	A	216	SER	0	0.015	-0.004	17.122	-0.017	-0.017	0.000	0.000	0.000
83	A	217	GLY	0	-0.029	-0.006	17.963	0.037	0.037	0.000	0.000	0.000
84	A	218	LEU	0	-0.038	-0.028	18.600	0.022	0.022	0.000	0.000	0.000
85	A	219	ASP	-1	-0.759	-0.842	18.540	0.224	0.224	0.000	0.000	0.000
86	A	220	PHE	0	-0.025	-0.005	18.912	0.030	0.030	0.000	0.000	0.000
87	A	221	TRP	0	0.005	0.009	15.995	-0.038	-0.038	0.000	0.000	0.000
88	A	222	CYS	0	-0.064	-0.016	20.707	-0.010	-0.010	0.000	0.000	0.000
89	A	223	ASN	0	0.072	0.026	23.894	-0.009	-0.009	0.000	0.000	0.000
90	A	224	ILE	0	0.042	0.019	26.114	-0.003	-0.003	0.000	0.000	0.000
91	A	225	CYS	0	-0.024	-0.003	28.699	-0.006	-0.006	0.000	0.000	0.000
92	A	226	GLY	0	0.027	0.014	29.737	-0.005	-0.005	0.000	0.000	0.000
93	A	227	SER	0	0.002	-0.007	30.577	0.000	0.000	0.000	0.000	0.000
94	A	228	ASP	-1	-0.846	-0.959	30.967	0.093	0.093	0.000	0.000	0.000
95	A	229	ILE	0	-0.013	0.013	28.290	0.003	0.003	0.000	0.000	0.000
96	A	230	HIS	1	0.848	0.948	32.400	-0.085	-0.085	0.000	0.000	0.000
97	A	231	PRO	0	0.071	0.026	35.186	0.004	0.004	0.000	0.000	0.000
98	A	232	VAL	0	0.055	0.012	37.296	0.001	0.001	0.000	0.000	0.000
99	A	233	GLY	0	-0.003	0.005	38.395	0.000	0.000	0.000	0.000	0.000
100	A	234	TRP	0	-0.030	-0.007	37.628	-0.001	-0.001	0.000	0.000	0.000
101	A	235	CYS	0	-0.016	0.003	38.531	-0.001	-0.001	0.000	0.000	0.000
102	A	236	ALA	0	0.001	0.013	40.622	-0.002	-0.002	0.000	0.000	0.000
103	A	237	ALA	0	-0.025	-0.005	43.798	-0.003	-0.003	0.000	0.000	0.000
104	A	238	SER	0	-0.027	-0.023	43.253	-0.003	-0.003	0.000	0.000	0.000
105	A	239	GLY	0	-0.042	-0.009	45.058	-0.001	-0.001	0.000	0.000	0.000
106	A	240	LYS	1	0.905	0.933	40.233	-0.065	-0.065	0.000	0.000	0.000
107	A	241	PRO	0	0.006	0.015	40.402	0.001	0.001	0.000	0.000	0.000
108	A	242	LEU	0	-0.023	-0.007	36.174	0.004	0.004	0.000	0.000	0.000
109	A	243	VAL	0	-0.024	-0.018	34.689	-0.003	-0.003	0.000	0.000	0.000
110	A	244	PRO	0	0.002	0.001	33.365	0.006	0.006	0.000	0.000	0.000
111	A	245	PRO	0	-0.029	-0.007	28.027	-0.001	-0.001	0.000	0.000	0.000
112	A	246	ARG	1	0.978	0.990	28.918	-0.140	-0.140	0.000	0.000	0.000
113	A	247	THR	0	-0.051	-0.045	24.627	-0.002	-0.002	0.000	0.000	0.000
114	A	248	ILE	0	-0.045	-0.018	27.668	-0.005	-0.005	0.000	0.000	0.000
115	A	249	GLN	0	0.000	0.000	30.209	-0.008	-0.008	0.000	0.000	0.000
116	A	250	HIS	0	-0.030	-0.026	32.888	-0.004	-0.004	0.000	0.000	0.000
117	A	251	LYS	1	0.864	0.953	27.541	-0.141	-0.141	0.000	0.000	0.000
118	A	252	TYR	0	-0.068	-0.063	31.584	-0.005	-0.005	0.000	0.000	0.000
119	A	253	THR	0	0.023	0.017	36.247	0.000	0.000	0.000	0.000	0.000
120	A	254	ASN	0	-0.001	-0.004	39.691	0.000	0.000	0.000	0.000	0.000
121	A	255	TRP	0	0.119	0.043	33.206	-0.001	-0.001	0.000	0.000	0.000
122	A	256	LYS	1	0.980	1.001	39.891	-0.051	-0.051	0.000	0.000	0.000
123	A	257	ALA	0	-0.012	-0.022	42.744	-0.001	-0.001	0.000	0.000	0.000
124	A	258	PHE	0	-0.020	0.004	33.115	-0.002	-0.002	0.000	0.000	0.000
125	A	259	LEU	0	0.052	0.014	36.135	0.000	0.000	0.000	0.000	0.000
126	A	260	VAL	0	-0.025	-0.002	39.087	-0.001	-0.001	0.000	0.000	0.000
127	A	261	LYS	1	0.928	0.956	39.848	-0.064	-0.064	0.000	0.000	0.000
128	A	262	ARG	1	0.770	0.867	31.733	-0.099	-0.099	0.000	0.000	0.000
129	A	263	LEU	0	0.023	0.001	36.406	0.001	0.001	0.000	0.000	0.000
130	A	264	THR	0	-0.059	-0.014	38.826	-0.003	-0.003	0.000	0.000	0.000
131	A	265	GLY	0	0.025	0.012	41.177	0.000	0.000	0.000	0.000	0.000
132	A	266	ALA	0	-0.036	-0.004	36.688	0.001	0.001	0.000	0.000	0.000
133	A	267	LYS	1	0.986	0.997	34.709	-0.066	-0.066	0.000	0.000	0.000
134	A	268	THR	0	-0.022	-0.035	35.882	0.004	0.004	0.000	0.000	0.000
135	A	269	LEU	0	-0.022	-0.007	33.245	-0.002	-0.002	0.000	0.000	0.000
136	A	270	PRO	0	0.021	0.015	37.218	-0.002	-0.002	0.000	0.000	0.000
137	A	271	PRO	0	-0.007	-0.008	40.322	0.002	0.002	0.000	0.000	0.000
138	A	272	ASP	-1	-0.858	-0.935	42.899	0.039	0.039	0.000	0.000	0.000
139	A	273	PHE	0	0.078	0.043	33.791	-0.001	-0.001	0.000	0.000	0.000
140	A	274	SER	0	0.002	-0.014	37.839	0.000	0.000	0.000	0.000	0.000
141	A	275	GLN	0	-0.062	-0.034	38.885	0.000	0.000	0.000	0.000	0.000
142	A	276	LYS	1	0.855	0.926	39.380	-0.039	-0.039	0.000	0.000	0.000
143	A	277	VAL	0	0.055	0.014	34.384	-0.002	-0.002	0.000	0.000	0.000
144	A	278	SER	0	-0.015	0.007	37.166	-0.001	-0.001	0.000	0.000	0.000
145	A	279	GLU	-1	-0.832	-0.911	39.350	0.034	0.034	0.000	0.000	0.000
146	A	280	SER	0	-0.077	-0.040	36.595	-0.002	-0.002	0.000	0.000	0.000
147	A	281	MET	0	-0.040	-0.015	33.986	-0.001	-0.001	0.000	0.000	0.000
148	A	282	GLN	0	-0.064	-0.019	37.874	-0.003	-0.003	0.000	0.000	0.000
149	A	283	TYR	0	0.080	0.033	36.072	-0.001	-0.001	0.000	0.000	0.000
150	A	284	PRO	0	-0.023	-0.016	42.230	-0.001	-0.001	0.000	0.000	0.000
151	A	285	PHE	0	0.030	0.006	43.138	-0.001	-0.001	0.000	0.000	0.000
152	A	286	LYS	1	0.872	0.912	43.870	-0.020	-0.020	0.000	0.000	0.000
153	A	287	PRO	0	0.059	0.005	43.518	-0.001	-0.001	0.000	0.000	0.000
154	A	288	CYS	0	-0.034	-0.019	45.910	0.000	0.000	0.000	0.000	0.000
155	A	289	MET	0	0.001	0.061	47.511	0.000	0.000	0.000	0.000	0.000
156	A	290	ARG	1	0.760	0.850	48.256	-0.003	-0.003	0.000	0.000	0.000
157	A	291	VAL	0	-0.011	0.003	45.705	0.001	0.001	0.000	0.000	0.000
158	A	292	GLU	-1	-0.771	-0.850	49.224	-0.001	-0.001	0.000	0.000	0.000
159	A	293	VAL	0	0.027	0.011	43.273	0.001	0.001	0.000	0.000	0.000
160	A	294	VAL	0	0.022	0.019	43.302	0.000	0.000	0.000	0.000	0.000
161	A	295	ASP	-1	-0.779	-0.884	45.180	-0.010	-0.010	0.000	0.000	0.000
162	A	296	LYS	1	0.878	0.929	39.170	0.011	0.011	0.000	0.000	0.000
163	A	297	ARG	1	0.858	0.908	42.418	0.013	0.013	0.000	0.000	0.000
164	A	298	HIS	0	-0.047	-0.033	45.147	0.000	0.000	0.000	0.000	0.000
165	A	299	LEU	0	0.094	0.048	42.824	0.002	0.002	0.000	0.000	0.000
166	A	300	CYS	0	-0.069	0.004	46.916	0.002	0.002	0.000	0.000	0.000
167	A	301	ARG	1	0.774	0.884	50.049	0.011	0.011	0.000	0.000	0.000
168	A	302	THR	0	-0.007	-0.033	49.087	-0.001	-0.001	0.000	0.000	0.000
169	A	303	ARG	1	0.829	0.900	47.513	0.008	0.008	0.000	0.000	0.000
170	A	304	VAL	0	0.014	0.008	49.259	0.000	0.000	0.000	0.000	0.000
171	A	305	ALA	0	-0.016	0.006	45.482	-0.001	-0.001	0.000	0.000	0.000
172	A	306	VAL	0	-0.003	-0.011	46.652	0.001	0.001	0.000	0.000	0.000
173	A	307	VAL	0	-0.006	0.003	42.664	0.000	0.000	0.000	0.000	0.000
174	A	308	GLU	-1	-0.841	-0.886	39.926	0.009	0.009	0.000	0.000	0.000
175	A	309	SER	0	-0.046	-0.054	38.786	0.002	0.002	0.000	0.000	0.000
176	A	310	VAL	0	-0.030	-0.017	38.745	-0.001	-0.001	0.000	0.000	0.000
177	A	311	ILE	0	0.014	0.010	32.425	0.002	0.002	0.000	0.000	0.000
178	A	312	GLY	0	0.071	0.026	33.476	-0.001	-0.001	0.000	0.000	0.000
179	A	313	GLY	0	-0.022	-0.010	34.533	0.000	0.000	0.000	0.000	0.000
180	A	314	ARG	1	0.775	0.876	31.985	-0.011	-0.011	0.000	0.000	0.000
181	A	315	LEU	0	-0.041	-0.027	36.317	0.002	0.002	0.000	0.000	0.000
182	A	316	ARG	1	0.826	0.908	36.647	-0.004	-0.004	0.000	0.000	0.000
183	A	317	LEU	0	-0.039	-0.022	39.009	0.001	0.001	0.000	0.000	0.000
184	A	318	VAL	0	0.066	0.028	41.635	-0.002	-0.002	0.000	0.000	0.000
185	A	319	TYR	0	-0.033	-0.026	44.039	0.000	0.000	0.000	0.000	0.000
186	A	320	GLU	-1	-0.754	-0.853	46.883	0.002	0.002	0.000	0.000	0.000
187	A	321	GLU	-1	-0.835	-0.874	50.275	-0.004	-0.004	0.000	0.000	0.000
188	A	322	SER	0	-0.053	-0.024	45.971	-0.001	-0.001	0.000	0.000	0.000
189	A	323	GLU	-1	-0.944	-0.973	46.824	-0.014	-0.014	0.000	0.000	0.000
190	A	324	ASP	-1	-0.835	-0.936	41.231	-0.015	-0.015	0.000	0.000	0.000
191	A	325	ARG	1	0.918	0.969	38.403	0.011	0.011	0.000	0.000	0.000
192	A	326	THR	0	-0.055	-0.040	38.480	0.002	0.002	0.000	0.000	0.000
193	A	327	ASP	-1	-0.760	-0.840	39.384	-0.011	-0.011	0.000	0.000	0.000
194	A	328	ASP	-1	-0.842	-0.903	37.106	-0.003	-0.003	0.000	0.000	0.000
195	A	329	PHE	0	-0.013	-0.026	38.909	-0.003	-0.003	0.000	0.000	0.000
196	A	330	TRP	0	0.032	0.024	34.608	0.003	0.003	0.000	0.000	0.000
197	A	331	CYS	0	-0.001	0.000	36.637	-0.002	-0.002	0.000	0.000	0.000
198	A	332	HIS	0	0.073	0.047	35.546	0.000	0.000	0.000	0.000	0.000
199	A	333	MET	0	0.014	0.006	37.681	-0.001	-0.001	0.000	0.000	0.000
200	A	334	HIS	0	-0.044	-0.018	40.025	-0.002	-0.002	0.000	0.000	0.000
201	A	335	SER	0	0.030	0.025	39.582	-0.001	-0.001	0.000	0.000	0.000
202	A	336	PRO	0	0.011	0.003	40.351	0.000	0.000	0.000	0.000	0.000
203	A	337	LEU	0	-0.001	-0.014	39.903	-0.001	-0.001	0.000	0.000	0.000
204	A	338	ILE	0	-0.009	0.009	42.964	-0.001	-0.001	0.000	0.000	0.000
205	A	339	HIS	1	0.866	0.934	45.618	0.001	0.001	0.000	0.000	0.000
206	A	340	HIS	0	0.054	0.033	49.229	0.000	0.000	0.000	0.000	0.000
207	A	341	ILE	0	-0.018	-0.016	52.140	-0.001	-0.001	0.000	0.000	0.000
208	A	342	GLY	0	-0.016	-0.019	54.579	0.000	0.000	0.000	0.000	0.000
209	A	343	TRP	0	-0.004	0.003	50.612	0.000	0.000	0.000	0.000	0.000
210	A	344	SER	0	0.008	-0.013	53.194	-0.001	-0.001	0.000	0.000	0.000
211	A	345	ARG	1	0.928	0.963	55.046	0.001	0.001	0.000	0.000	0.000
212	A	346	SER	0	-0.031	-0.010	57.692	0.000	0.000	0.000	0.000	0.000
213	A	347	ILE	0	-0.006	0.011	53.752	0.000	0.000	0.000	0.000	0.000
214	A	348	GLY	0	-0.004	0.001	57.067	0.000	0.000	0.000	0.000	0.000
215	A	349	HIS	0	-0.028	-0.017	50.436	-0.001	-0.001	0.000	0.000	0.000
216	A	350	ARG	1	0.885	0.933	54.140	0.010	0.010	0.000	0.000	0.000
217	A	351	PHE	0	-0.006	0.007	53.622	0.000	0.000	0.000	0.000	0.000
218	A	352	LYS	1	0.872	0.923	52.423	0.006	0.006	0.000	0.000	0.000
219	A	353	ARG	1	0.881	0.936	54.925	0.006	0.006	0.000	0.000	0.000
220	A	354	SER	0	0.014	-0.010	55.767	0.000	0.000	0.000	0.000	0.000
221	A	355	ASP	-1	-0.885	-0.947	57.745	-0.004	-0.004	0.000	0.000	0.000
222	A	356	ILE	0	-0.026	-0.026	57.327	0.001	0.001	0.000	0.000	0.000
223	A	357	THR	0	0.000	0.024	61.145	0.000	0.000	0.000	0.000	0.000
224	A	358	LYS	1	0.787	0.866	61.464	-0.003	-0.003	0.000	0.000	0.000
225	A	359	LYS	1	0.891	0.948	56.952	-0.004	-0.004	0.000	0.000	0.000
226	A	360	GLN	0	0.041	0.015	57.399	0.001	0.001	0.000	0.000	0.000
227	A	361	ASP	-1	-0.905	-0.939	54.016	0.003	0.003	0.000	0.000	0.000
228	A	362	GLY	0	-0.022	-0.008	53.840	0.001	0.001	0.000	0.000	0.000
229	A	363	HIS	0	0.009	0.007	50.438	0.002	0.002	0.000	0.000	0.000
230	A	364	PHE	0	-0.029	-0.007	50.901	-0.001	-0.001	0.000	0.000	0.000
231	A	365	ASP	-1	-0.780	-0.889	52.805	0.004	0.004	0.000	0.000	0.000
232	A	366	THR	0	0.015	-0.017	48.636	0.001	0.001	0.000	0.000	0.000
233	A	367	PRO	0	0.007	-0.003	51.263	-0.001	-0.001	0.000	0.000	0.000
234	A	368	PRO	0	0.073	0.020	51.774	0.001	0.001	0.000	0.000	0.000
235	A	369	HIS	0	-0.042	-0.012	51.942	-0.001	-0.001	0.000	0.000	0.000
236	A	370	LEU	0	-0.046	-0.023	47.775	0.001	0.001	0.000	0.000	0.000
237	A	371	PHE	0	-0.018	0.001	46.974	0.001	0.001	0.000	0.000	0.000
238	A	372	ALA	0	0.032	0.024	44.139	0.001	0.001	0.000	0.000	0.000
239	A	373	LYS	1	0.946	0.969	46.254	-0.012	-0.012	0.000	0.000	0.000
240	A	374	VAL	0	0.017	0.013	47.504	0.000	0.000	0.000	0.000	0.000
241	A	375	LYS	1	0.948	0.979	48.399	-0.002	-0.002	0.000	0.000	0.000
242	A	376	GLU	-1	-0.913	-0.954	50.102	0.004	0.004	0.000	0.000	0.000
243	A	377	VAL	0	-0.065	-0.038	52.285	0.000	0.000	0.000	0.000	0.000
244	A	378	ASP	-1	-0.811	-0.876	55.065	0.000	0.000	0.000	0.000	0.000
245	A	379	GLN	0	-0.074	-0.041	57.376	0.000	0.000	0.000	0.000	0.000
246	A	380	SER	0	-0.073	-0.060	59.198	0.000	0.000	0.000	0.000	0.000
247	A	381	GLY	0	0.021	0.016	61.788	0.000	0.000	0.000	0.000	0.000
248	A	382	GLU	-1	-0.913	-0.939	59.655	-0.005	-0.005	0.000	0.000	0.000
249	A	383	TRP	0	0.049	0.020	53.397	0.000	0.000	0.000	0.000	0.000
250	A	384	PHE	0	0.039	0.005	50.327	-0.001	-0.001	0.000	0.000	0.000
251	A	385	LYS	1	0.933	0.941	55.960	0.007	0.007	0.000	0.000	0.000
252	A	386	GLU	-1	-0.778	-0.881	56.409	-0.008	-0.008	0.000	0.000	0.000
253	A	387	GLY	0	-0.001	-0.002	55.816	0.000	0.000	0.000	0.000	0.000
254	A	388	MET	0	-0.093	0.002	53.897	-0.001	-0.001	0.000	0.000	0.000
255	A	389	LYS	1	0.851	0.915	50.410	0.016	0.016	0.000	0.000	0.000
256	A	390	LEU	0	-0.018	-0.025	46.917	0.001	0.001	0.000	0.000	0.000
257	A	391	GLU	-1	-0.716	-0.830	42.497	-0.021	-0.021	0.000	0.000	0.000
258	A	392	ALA	0	0.002	-0.005	42.324	0.002	0.002	0.000	0.000	0.000
259	A	393	ILE	0	-0.001	0.025	36.154	-0.002	-0.002	0.000	0.000	0.000
260	A	394	ASP	-1	-0.831	-0.908	38.222	-0.024	-0.024	0.000	0.000	0.000
261	A	395	PRO	0	-0.034	-0.012	37.851	-0.001	-0.001	0.000	0.000	0.000
262	A	396	LEU	0	-0.024	-0.020	38.280	0.001	0.001	0.000	0.000	0.000
263	A	397	ASN	0	0.021	-0.001	33.736	-0.004	-0.004	0.000	0.000	0.000
264	A	398	LEU	0	0.046	0.021	33.181	0.000	0.000	0.000	0.000	0.000
265	A	399	SER	0	0.013	0.013	29.696	0.002	0.002	0.000	0.000	0.000
266	A	400	THR	0	-0.045	-0.007	32.203	-0.002	-0.002	0.000	0.000	0.000
267	A	401	ILE	0	-0.007	-0.013	35.342	0.003	0.003	0.000	0.000	0.000
268	A	402	CYS	0	0.001	-0.009	38.389	-0.002	-0.002	0.000	0.000	0.000
269	A	403	VAL	0	0.007	0.018	41.508	0.002	0.002	0.000	0.000	0.000
270	A	404	ALA	0	0.003	0.001	45.035	0.000	0.000	0.000	0.000	0.000
271	A	405	THR	0	-0.028	-0.026	47.191	0.001	0.001	0.000	0.000	0.000
272	A	406	ILE	0	0.002	0.014	50.660	0.000	0.000	0.000	0.000	0.000
273	A	407	ARG	1	0.823	0.883	52.193	0.015	0.015	0.000	0.000	0.000
274	A	408	LYS	1	0.820	0.884	54.138	0.008	0.008	0.000	0.000	0.000
275	A	409	VAL	0	-0.030	0.002	54.538	0.000	0.000	0.000	0.000	0.000
276	A	410	LEU	0	-0.079	-0.029	53.473	0.000	0.000	0.000	0.000	0.000
277	A	411	ALA	0	0.044	0.029	56.805	0.000	0.000	0.000	0.000	0.000
278	A	412	ASP	-1	-0.865	-0.947	55.113	0.001	0.001	0.000	0.000	0.000
279	A	413	GLY	0	0.026	0.009	53.238	0.000	0.000	0.000	0.000	0.000
280	A	414	PHE	0	-0.025	-0.018	48.385	-0.001	-0.001	0.000	0.000	0.000
281	A	415	LEU	0	-0.006	0.006	50.202	0.000	0.000	0.000	0.000	0.000
282	A	416	MET	0	-0.029	-0.003	50.121	0.000	0.000	0.000	0.000	0.000
283	A	417	ILE	0	-0.035	-0.023	46.941	0.000	0.000	0.000	0.000	0.000
284	A	418	GLY	0	0.050	0.038	48.141	0.000	0.000	0.000	0.000	0.000
285	A	419	ILE	0	0.037	0.015	42.090	0.000	0.000	0.000	0.000	0.000
286	A	420	ASP	-1	-0.725	-0.818	46.347	-0.019	-0.019	0.000	0.000	0.000
287	A	421	GLY	0	0.024	0.006	46.494	-0.002	-0.002	0.000	0.000	0.000
288	A	422	SER	0	-0.073	-0.053	43.443	-0.002	-0.002	0.000	0.000	0.000
289	A	423	GLU	-1	-0.785	-0.870	46.637	-0.016	-0.016	0.000	0.000	0.000
290	A	424	ALA	0	0.002	0.016	49.774	0.000	0.000	0.000	0.000	0.000
291	A	425	ALA	0	-0.003	-0.014	51.837	0.001	0.001	0.000	0.000	0.000
292	A	426	ASP	-1	-0.859	-0.906	53.959	-0.013	-0.013	0.000	0.000	0.000
293	A	427	GLY	0	0.037	0.011	53.129	0.001	0.001	0.000	0.000	0.000
294	A	428	SER	0	-0.081	-0.078	50.955	0.001	0.001	0.000	0.000	0.000
295	A	429	ASP	-1	-0.810	-0.903	47.093	-0.019	-0.019	0.000	0.000	0.000
296	A	430	TRP	0	-0.132	-0.073	47.310	0.000	0.000	0.000	0.000	0.000
297	A	431	PHE	0	0.100	0.049	44.592	0.001	0.001	0.000	0.000	0.000
298	A	432	CYS	0	-0.047	-0.018	46.789	0.001	0.001	0.000	0.000	0.000
299	A	433	TYR	0	-0.003	-0.015	40.606	0.001	0.001	0.000	0.000	0.000
300	A	434	HIS	0	0.024	0.015	46.436	0.000	0.000	0.000	0.000	0.000
301	A	435	ALA	0	0.043	0.019	47.425	-0.001	-0.001	0.000	0.000	0.000
302	A	436	THR	0	-0.091	-0.070	47.223	0.000	0.000	0.000	0.000	0.000
303	A	437	SER	0	-0.022	0.001	43.130	0.001	0.001	0.000	0.000	0.000
304	A	438	PRO	0	-0.005	-0.016	39.289	-0.001	-0.001	0.000	0.000	0.000
305	A	439	SER	0	0.006	0.014	38.954	-0.001	-0.001	0.000	0.000	0.000
306	A	440	ILE	0	-0.044	-0.006	40.607	-0.002	-0.002	0.000	0.000	0.000
307	A	441	PHE	0	0.021	-0.013	38.294	0.001	0.001	0.000	0.000	0.000
308	A	442	PRO	0	-0.003	0.010	44.150	0.000	0.000	0.000	0.000	0.000
309	A	443	VAL	0	0.003	-0.017	45.559	-0.001	-0.001	0.000	0.000	0.000
310	A	444	GLY	0	0.005	0.003	45.043	0.001	0.001	0.000	0.000	0.000
311	A	445	PHE	0	-0.034	-0.010	38.360	0.000	0.000	0.000	0.000	0.000
312	A	446	CYS	0	-0.014	-0.018	38.922	0.000	0.000	0.000	0.000	0.000
313	A	447	GLU	-1	-0.928	-0.949	38.663	-0.025	-0.025	0.000	0.000	0.000
314	A	448	ILE	0	-0.015	-0.011	40.154	-0.001	-0.001	0.000	0.000	0.000
315	A	449	ASN	0	-0.094	-0.053	37.204	0.002	0.002	0.000	0.000	0.000
316	A	450	MET	0	-0.030	-0.006	35.057	-0.002	-0.002	0.000	0.000	0.000
317	A	451	ILE	0	-0.047	-0.029	34.141	-0.003	-0.003	0.000	0.000	0.000
318	A	452	GLU	-1	-0.930	-0.959	33.148	-0.048	-0.048	0.000	0.000	0.000
319	A	453	LEU	0	-0.038	-0.008	35.716	0.001	0.001	0.000	0.000	0.000
320	A	454	THR	0	0.008	-0.008	37.370	-0.002	-0.002	0.000	0.000	0.000
321	A	455	PRO	0	-0.024	-0.013	39.486	0.003	0.003	0.000	0.000	0.000
322	A	456	PRO	0	0.021	0.003	42.582	-0.001	-0.001	0.000	0.000	0.000
323	A	457	ARG	1	0.964	0.990	42.979	0.028	0.028	0.000	0.000	0.000
324	A	458	GLY	0	-0.017	-0.008	44.482	0.001	0.001	0.000	0.000	0.000
325	A	459	TYR	0	-0.093	-0.060	46.026	0.000	0.000	0.000	0.000	0.000
326	A	460	THR	0	0.041	0.004	45.374	-0.002	-0.002	0.000	0.000	0.000
327	A	461	LYS	1	0.783	0.880	46.534	0.022	0.022	0.000	0.000	0.000
328	A	462	LEU	0	0.014	0.033	41.333	0.001	0.001	0.000	0.000	0.000
329	A	463	PRO	0	0.016	-0.007	41.823	0.000	0.000	0.000	0.000	0.000
330	A	464	PHE	0	0.038	0.008	43.165	0.001	0.001	0.000	0.000	0.000
331	A	465	LYS	1	0.967	0.993	44.840	0.024	0.024	0.000	0.000	0.000
332	A	466	TRP	0	0.057	0.000	45.058	0.001	0.001	0.000	0.000	0.000
333	A	467	PHE	0	-0.020	-0.009	49.067	0.001	0.001	0.000	0.000	0.000
334	A	468	ASP	-1	-0.796	-0.902	51.230	-0.020	-0.020	0.000	0.000	0.000
335	A	469	TYR	0	0.000	-0.023	49.920	0.000	0.000	0.000	0.000	0.000
336	A	470	LEU	0	-0.002	0.013	52.041	0.001	0.001	0.000	0.000	0.000
337	A	471	ARG	1	0.790	0.897	54.404	0.019	0.019	0.000	0.000	0.000
338	A	472	GLU	-1	-0.844	-0.894	53.197	-0.021	-0.021	0.000	0.000	0.000
339	A	473	THR	0	-0.028	-0.030	53.185	0.001	0.001	0.000	0.000	0.000
340	A	474	GLY	0	-0.030	0.008	56.438	0.001	0.001	0.000	0.000	0.000
341	A	475	SER	0	-0.046	-0.019	55.201	0.001	0.001	0.000	0.000	0.000
342	A	476	ILE	0	0.012	0.000	56.292	0.000	0.000	0.000	0.000	0.000
343	A	477	ALA	0	0.042	0.022	51.605	0.000	0.000	0.000	0.000	0.000
344	A	478	ALA	0	0.002	-0.009	51.175	0.001	0.001	0.000	0.000	0.000
345	A	479	PRO	0	-0.001	-0.012	51.901	0.000	0.000	0.000	0.000	0.000
346	A	480	VAL	0	0.088	0.031	48.535	0.000	0.000	0.000	0.000	0.000
347	A	481	LYS	1	0.835	0.900	50.264	0.005	0.005	0.000	0.000	0.000
348	A	482	LEU	0	-0.035	-0.007	52.082	0.001	0.001	0.000	0.000	0.000
349	A	483	PHE	0	0.003	-0.001	46.402	0.000	0.000	0.000	0.000	0.000
350	A	484	ASN	0	-0.028	-0.009	46.885	0.000	0.000	0.000	0.000	0.000
351	A	485	LYS	1	0.858	0.929	42.785	0.005	0.005	0.000	0.000	0.000
352	A	486	ASP	-1	-0.888	-0.942	43.851	0.007	0.007	0.000	0.000	0.000
353	A	487	VAL	0	-0.013	-0.007	38.888	-0.001	-0.001	0.000	0.000	0.000
354	A	488	PRO	0	0.032	0.025	38.228	0.001	0.001	0.000	0.000	0.000
355	A	489	ASN	0	-0.033	-0.015	36.287	-0.001	-0.001	0.000	0.000	0.000
356	A	490	HIS	0	0.021	-0.008	32.522	0.006	0.006	0.000	0.000	0.000
357	A	491	GLY	0	0.027	0.022	32.197	0.003	0.003	0.000	0.000	0.000
358	A	492	PHE	0	0.017	0.005	27.708	0.004	0.004	0.000	0.000	0.000
359	A	493	ARG	1	0.906	0.920	26.097	-0.020	-0.020	0.000	0.000	0.000
360	A	494	VAL	0	0.016	0.004	23.684	0.002	0.002	0.000	0.000	0.000
361	A	495	GLY	0	0.003	0.001	20.882	0.002	0.002	0.000	0.000	0.000
362	A	496	MET	0	-0.102	-0.012	20.121	0.006	0.006	0.000	0.000	0.000
363	A	497	LYS	1	0.804	0.884	15.896	-0.002	-0.002	0.000	0.000	0.000
364	A	498	LEU	0	-0.029	-0.031	20.824	0.008	0.008	0.000	0.000	0.000
365	A	499	GLU	-1	-0.696	-0.830	22.183	0.059	0.059	0.000	0.000	0.000
366	A	500	ALA	0	0.018	0.006	24.267	0.001	0.001	0.000	0.000	0.000
367	A	501	VAL	0	-0.033	-0.015	26.064	-0.002	-0.002	0.000	0.000	0.000
368	A	502	ASP	-1	-0.802	-0.883	26.881	-0.038	-0.038	0.000	0.000	0.000
369	A	503	LEU	0	-0.043	-0.040	28.576	0.003	0.003	0.000	0.000	0.000
370	A	504	MET	0	-0.033	0.002	30.623	0.002	0.002	0.000	0.000	0.000
371	A	505	GLU	-1	-0.858	-0.912	29.471	-0.027	-0.027	0.000	0.000	0.000
372	A	506	PRO	0	0.037	0.013	30.417	0.002	0.002	0.000	0.000	0.000
373	A	507	ARG	1	0.813	0.900	29.053	0.025	0.025	0.000	0.000	0.000
374	A	508	LEU	0	-0.040	-0.005	25.650	0.005	0.005	0.000	0.000	0.000
375	A	509	ILE	0	0.038	0.016	25.381	0.001	0.001	0.000	0.000	0.000
376	A	510	CYS	0	-0.004	-0.002	21.772	0.005	0.005	0.000	0.000	0.000
377	A	511	VAL	0	-0.017	0.001	16.546	0.009	0.009	0.000	0.000	0.000
378	A	512	ALA	0	0.010	0.014	19.894	-0.015	-0.015	0.000	0.000	0.000
379	A	513	THR	0	-0.014	-0.034	18.997	0.018	0.018	0.000	0.000	0.000
380	A	514	VAL	0	-0.014	0.020	21.574	-0.007	-0.007	0.000	0.000	0.000
381	A	515	THR	0	0.055	0.024	21.979	0.005	0.005	0.000	0.000	0.000
382	A	516	ARG	1	0.863	0.926	24.514	0.032	0.032	0.000	0.000	0.000
383	A	517	ILE	0	0.001	-0.003	28.213	0.003	0.003	0.000	0.000	0.000
384	A	518	ILE	0	-0.036	-0.011	31.155	-0.001	-0.001	0.000	0.000	0.000
385	A	519	HIS	0	0.021	0.014	34.735	0.002	0.002	0.000	0.000	0.000
386	A	520	ARG	1	0.759	0.826	35.502	-0.001	-0.001	0.000	0.000	0.000
387	A	521	LEU	0	-0.045	-0.011	34.056	0.001	0.001	0.000	0.000	0.000
388	A	522	LEU	0	-0.002	0.007	29.383	0.000	0.000	0.000	0.000	0.000
389	A	523	ARG	1	0.877	0.951	27.136	0.044	0.044	0.000	0.000	0.000
390	A	524	ILE	0	-0.027	-0.021	25.289	0.002	0.002	0.000	0.000	0.000
391	A	525	HIS	0	-0.004	0.002	19.137	-0.007	-0.007	0.000	0.000	0.000
392	A	526	PHE	0	0.014	0.003	21.315	0.011	0.011	0.000	0.000	0.000
393	A	527	ASP	-1	-0.694	-0.800	15.683	-0.038	-0.038	0.000	0.000	0.000
394	A	528	GLY	0	-0.032	-0.022	15.178	0.002	0.002	0.000	0.000	0.000
395	A	529	TRP	0	-0.048	-0.020	16.125	-0.024	-0.024	0.000	0.000	0.000
396	A	530	GLU	-1	-0.871	-0.943	19.468	-0.121	-0.121	0.000	0.000	0.000
397	A	531	GLU	-1	-0.955	-0.975	21.506	-0.088	-0.088	0.000	0.000	0.000
398	A	532	GLU	-1	-0.924	-0.974	23.343	-0.091	-0.091	0.000	0.000	0.000
399	A	533	TYR	0	-0.075	-0.031	24.143	0.012	0.012	0.000	0.000	0.000
400	A	534	ASP	-1	-0.807	-0.905	24.037	-0.053	-0.053	0.000	0.000	0.000
401	A	535	GLN	0	-0.025	-0.012	26.770	0.007	0.007	0.000	0.000	0.000
402	A	536	TRP	0	-0.040	-0.030	29.666	0.003	0.003	0.000	0.000	0.000
403	A	537	VAL	0	0.000	-0.007	30.231	0.002	0.002	0.000	0.000	0.000
404	A	538	ASP	-1	-0.752	-0.852	32.807	0.002	0.002	0.000	0.000	0.000
405	A	539	CYS	0	-0.013	-0.007	32.958	0.001	0.001	0.000	0.000	0.000
406	A	540	GLU	-1	-0.909	-0.946	33.897	0.013	0.013	0.000	0.000	0.000
407	A	541	SER	0	-0.009	0.014	33.410	0.001	0.001	0.000	0.000	0.000
408	A	542	PRO	0	0.029	0.001	34.078	0.002	0.002	0.000	0.000	0.000
409	A	543	ASP	-1	-0.808	-0.896	32.264	0.005	0.005	0.000	0.000	0.000
410	A	544	LEU	0	-0.001	0.014	27.992	-0.001	-0.001	0.000	0.000	0.000
411	A	545	TYR	0	-0.004	-0.023	27.639	0.003	0.003	0.000	0.000	0.000
412	A	546	PRO	0	0.019	0.023	26.369	0.000	0.000	0.000	0.000	0.000
413	A	547	VAL	0	0.021	0.015	20.414	0.000	0.000	0.000	0.000	0.000
414	A	548	GLY	0	0.005	-0.006	23.248	0.007	0.007	0.000	0.000	0.000
415	A	549	TRP	0	-0.002	0.000	24.199	0.001	0.001	0.000	0.000	0.000
416	A	550	CYS	0	-0.026	0.009	24.361	-0.005	-0.005	0.000	0.000	0.000
417	A	551	GLN	0	-0.034	-0.014	22.826	0.003	0.003	0.000	0.000	0.000
418	A	552	LEU	0	-0.082	-0.033	25.766	0.000	0.000	0.000	0.000	0.000
419	A	553	THR	0	-0.049	-0.045	28.958	-0.004	-0.004	0.000	0.000	0.000
420	A	554	GLY	0	-0.023	-0.001	29.007	-0.004	-0.004	0.000	0.000	0.000
421	A	555	TYR	0	-0.069	-0.045	27.729	-0.003	-0.003	0.000	0.000	0.000
422	A	556	GLN	0	-0.036	-0.020	22.642	0.010	0.010	0.000	0.000	0.000
423	A	557	LEU	0	0.008	-0.006	20.113	-0.004	-0.004	0.000	0.000	0.000
424	A	558	GLN	0	-0.032	-0.028	21.293	0.008	0.008	0.000	0.000	0.000
425	A	559	PRO	0	-0.010	-0.006	15.686	0.009	0.009	0.000	0.000	0.000
426	A	560	PRO	0	0.013	-0.006	13.796	-0.007	-0.007	0.000	0.000	0.000
427	A	561	ALA	0	-0.010	0.024	15.395	-0.006	-0.006	0.000	0.000	0.000
428	A	562	SER	0	-0.020	-0.012	12.444	-0.033	-0.033	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:135:ALA)