FMO DATABASE

FMODB ID: GNV91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7465636.509337
FMO2-HF: Nuclear repulsion	7292863.896897
FMO2-HF: Total energy	-172772.61244
FMO2-MP2: Total energy	-173267.312024

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.
0.016000000000001	1.478	-0.024	-0.636	-0.802	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 : -0.001 / q_NPA : -0.011

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	-0.005	0.002	3.807	0.423	1.885	-0.024	-0.636	-0.802
4	A	138	MET	0	-0.019	-0.013	6.044	-0.406	-0.406	0.000	0.000	0.000
5	A	139	GLU	-1	-0.953	-0.966	9.615	0.612	0.612	0.000	0.000	0.000
6	A	140	GLY	0	0.002	0.001	11.293	-0.078	-0.078	0.000	0.000	0.000
7	A	141	PHE	0	0.018	0.001	12.752	0.060	0.060	0.000	0.000	0.000
8	A	142	SER	0	0.021	-0.002	13.643	0.004	0.004	0.000	0.000	0.000
9	A	143	TRP	0	0.061	0.009	14.172	0.030	0.030	0.000	0.000	0.000
10	A	144	GLY	0	0.019	0.010	15.583	0.002	0.002	0.000	0.000	0.000
11	A	145	ASN	0	0.059	0.024	10.433	0.012	0.012	0.000	0.000	0.000
12	A	146	TYR	0	-0.046	0.027	10.756	0.069	0.069	0.000	0.000	0.000
13	A	147	ILE	0	0.004	0.004	12.036	-0.024	-0.024	0.000	0.000	0.000
14	A	148	ASN	0	-0.017	-0.022	12.661	-0.073	-0.073	0.000	0.000	0.000
15	A	149	SER	0	-0.048	-0.058	7.481	0.081	0.081	0.000	0.000	0.000
16	A	150	ASN	0	-0.039	-0.024	9.132	-0.076	-0.076	0.000	0.000	0.000
17	A	151	SER	0	-0.057	-0.012	11.057	-0.043	-0.043	0.000	0.000	0.000
18	A	152	PHE	0	-0.007	0.005	12.850	-0.030	-0.030	0.000	0.000	0.000
19	A	153	ILE	0	0.017	0.001	16.306	0.015	0.015	0.000	0.000	0.000
20	A	154	ALA	0	0.007	0.020	20.051	-0.012	-0.012	0.000	0.000	0.000
21	A	155	ALA	0	0.021	0.008	21.987	0.000	0.000	0.000	0.000	0.000
22	A	156	PRO	0	-0.017	-0.011	25.623	0.004	0.004	0.000	0.000	0.000
23	A	157	VAL	0	0.051	0.016	27.849	-0.006	-0.006	0.000	0.000	0.000
24	A	158	THR	0	-0.010	-0.012	30.150	-0.003	-0.003	0.000	0.000	0.000
25	A	159	CYS	0	-0.100	-0.030	29.976	-0.002	-0.002	0.000	0.000	0.000
26	A	160	PHE	0	-0.001	0.008	27.159	-0.004	-0.004	0.000	0.000	0.000
27	A	161	LYS	1	0.965	0.971	33.061	-0.020	-0.020	0.000	0.000	0.000
28	A	162	HIS	0	-0.033	-0.005	32.387	0.001	0.001	0.000	0.000	0.000
29	A	163	ALA	0	-0.011	0.013	32.032	0.000	0.000	0.000	0.000	0.000
30	A	164	PRO	0	0.070	0.027	32.662	0.000	0.000	0.000	0.000	0.000
31	A	165	MET	0	-0.010	0.020	33.613	0.002	0.002	0.000	0.000	0.000
32	A	166	GLY	0	0.050	0.041	34.343	0.002	0.002	0.000	0.000	0.000
33	A	167	THR	0	-0.058	-0.038	35.345	0.000	0.000	0.000	0.000	0.000
34	A	168	CYS	0	-0.090	-0.035	37.551	-0.001	-0.001	0.000	0.000	0.000
35	A	169	TRP	0	0.112	0.027	28.944	0.003	0.003	0.000	0.000	0.000
36	A	170	GLY	0	-0.028	-0.010	34.339	0.003	0.003	0.000	0.000	0.000
37	A	171	ASP	-1	-0.884	-0.935	36.279	0.049	0.049	0.000	0.000	0.000
38	A	172	ILE	0	-0.079	-0.030	30.296	0.004	0.004	0.000	0.000	0.000
39	A	173	SER	0	-0.028	-0.018	30.371	-0.002	-0.002	0.000	0.000	0.000
40	A	174	GLU	-1	-0.865	-0.947	25.018	0.114	0.114	0.000	0.000	0.000
41	A	175	ASN	0	-0.077	-0.047	28.639	-0.001	-0.001	0.000	0.000	0.000
42	A	176	VAL	0	-0.053	0.004	30.523	-0.004	-0.004	0.000	0.000	0.000
43	A	177	ARG	1	0.860	0.918	31.157	-0.087	-0.087	0.000	0.000	0.000
44	A	178	VAL	0	0.002	0.004	30.276	-0.007	-0.007	0.000	0.000	0.000
45	A	179	GLU	-1	-0.806	-0.919	33.011	0.081	0.081	0.000	0.000	0.000
46	A	180	VAL	0	0.019	0.005	28.571	-0.003	-0.003	0.000	0.000	0.000
47	A	181	PRO	0	-0.022	-0.017	29.757	-0.001	-0.001	0.000	0.000	0.000
48	A	182	ASN	0	-0.001	-0.008	29.260	0.020	0.020	0.000	0.000	0.000
49	A	183	THR	0	-0.016	-0.014	24.412	-0.007	-0.007	0.000	0.000	0.000
50	A	184	ASP	-1	-0.781	-0.849	26.402	0.184	0.184	0.000	0.000	0.000
51	A	185	CYS	0	0.003	-0.019	27.586	-0.013	-0.013	0.000	0.000	0.000
52	A	186	SER	0	-0.040	-0.017	30.400	0.003	0.003	0.000	0.000	0.000
53	A	187	LEU	0	-0.030	-0.020	31.646	-0.006	-0.006	0.000	0.000	0.000
54	A	188	PRO	0	0.037	0.034	33.282	0.004	0.004	0.000	0.000	0.000
55	A	189	THR	0	-0.037	-0.016	35.165	0.000	0.000	0.000	0.000	0.000
56	A	190	LYS	1	1.000	0.990	31.478	-0.096	-0.096	0.000	0.000	0.000
57	A	191	VAL	0	0.005	0.004	33.887	-0.007	-0.007	0.000	0.000	0.000
58	A	192	PHE	0	0.001	0.012	33.350	0.006	0.006	0.000	0.000	0.000
59	A	193	TRP	0	-0.028	-0.017	30.421	-0.005	-0.005	0.000	0.000	0.000
60	A	194	ILE	0	0.039	0.025	32.659	0.000	0.000	0.000	0.000	0.000
61	A	195	ALA	0	0.024	0.012	27.792	0.008	0.008	0.000	0.000	0.000
62	A	196	GLY	0	-0.001	0.008	28.349	-0.011	-0.011	0.000	0.000	0.000
63	A	197	ILE	0	-0.023	-0.010	25.805	0.014	0.014	0.000	0.000	0.000
64	A	198	VAL	0	-0.019	-0.011	21.435	-0.009	-0.009	0.000	0.000	0.000
65	A	199	LYS	1	0.996	1.000	16.508	-0.231	-0.231	0.000	0.000	0.000
66	A	200	LEU	0	-0.001	0.012	22.682	0.005	0.005	0.000	0.000	0.000
67	A	201	ALA	0	-0.030	-0.019	20.677	-0.006	-0.006	0.000	0.000	0.000
68	A	202	GLY	0	0.021	0.015	22.658	0.002	0.002	0.000	0.000	0.000
69	A	203	TYR	0	-0.005	-0.072	25.384	0.000	0.000	0.000	0.000	0.000
70	A	204	ASN	0	-0.027	-0.006	20.621	0.001	0.001	0.000	0.000	0.000
71	A	205	ALA	0	0.020	0.008	23.525	-0.003	-0.003	0.000	0.000	0.000
72	A	206	LEU	0	-0.027	-0.018	18.537	0.009	0.009	0.000	0.000	0.000
73	A	207	LEU	0	-0.006	0.000	21.994	-0.017	-0.017	0.000	0.000	0.000
74	A	208	ARG	1	0.864	0.907	20.703	-0.187	-0.187	0.000	0.000	0.000
75	A	209	TYR	0	0.001	-0.003	24.839	-0.017	-0.017	0.000	0.000	0.000
76	A	210	GLU	-1	-0.821	-0.930	27.667	0.107	0.107	0.000	0.000	0.000
77	A	211	GLY	0	0.010	-0.004	30.140	-0.002	-0.002	0.000	0.000	0.000
78	A	212	PHE	0	0.073	0.015	23.804	-0.005	-0.005	0.000	0.000	0.000
79	A	213	GLU	-1	-0.904	-0.926	25.873	0.120	0.120	0.000	0.000	0.000
80	A	214	ASN	0	0.006	-0.004	23.540	0.000	0.000	0.000	0.000	0.000
81	A	215	ASP	-1	-0.926	-0.950	21.241	0.254	0.254	0.000	0.000	0.000
82	A	216	SER	0	0.010	-0.006	17.098	-0.017	-0.017	0.000	0.000	0.000
83	A	217	GLY	0	-0.029	-0.006	17.941	0.037	0.037	0.000	0.000	0.000
84	A	218	LEU	0	-0.043	-0.028	18.576	0.022	0.022	0.000	0.000	0.000
85	A	219	ASP	-1	-0.778	-0.864	18.506	0.226	0.226	0.000	0.000	0.000
86	A	220	PHE	0	-0.033	-0.007	18.883	0.030	0.030	0.000	0.000	0.000
87	A	221	TRP	0	0.007	0.003	16.000	-0.039	-0.039	0.000	0.000	0.000
88	A	222	CYS	0	-0.056	-0.013	20.724	-0.009	-0.009	0.000	0.000	0.000
89	A	223	ASN	0	0.092	0.040	23.910	-0.007	-0.007	0.000	0.000	0.000
90	A	224	ILE	0	0.040	0.017	26.126	-0.003	-0.003	0.000	0.000	0.000
91	A	225	CYS	0	-0.047	-0.014	28.713	-0.007	-0.007	0.000	0.000	0.000
92	A	226	GLY	0	0.019	0.012	29.751	-0.005	-0.005	0.000	0.000	0.000
93	A	227	SER	0	0.016	-0.002	30.590	-0.002	-0.002	0.000	0.000	0.000
94	A	228	ASP	-1	-0.965	-0.997	30.644	0.094	0.094	0.000	0.000	0.000
95	A	229	ILE	0	-0.021	-0.002	28.223	0.003	0.003	0.000	0.000	0.000
96	A	230	HIS	1	0.870	0.954	32.416	-0.084	-0.084	0.000	0.000	0.000
97	A	231	PRO	0	0.066	0.022	35.204	0.004	0.004	0.000	0.000	0.000
98	A	232	VAL	0	0.049	0.010	37.297	0.001	0.001	0.000	0.000	0.000
99	A	233	GLY	0	0.000	0.007	38.415	0.000	0.000	0.000	0.000	0.000
100	A	234	TRP	0	-0.025	-0.012	37.858	-0.001	-0.001	0.000	0.000	0.000
101	A	235	CYS	0	-0.004	0.002	38.649	-0.001	-0.001	0.000	0.000	0.000
102	A	236	ALA	0	0.004	0.011	40.643	-0.002	-0.002	0.000	0.000	0.000
103	A	237	ALA	0	-0.028	-0.003	43.769	-0.003	-0.003	0.000	0.000	0.000
104	A	238	SER	0	-0.015	-0.006	43.402	-0.004	-0.004	0.000	0.000	0.000
105	A	239	GLY	0	-0.041	-0.006	45.122	-0.001	-0.001	0.000	0.000	0.000
106	A	240	LYS	1	0.903	0.930	39.941	-0.066	-0.066	0.000	0.000	0.000
107	A	241	PRO	0	0.001	0.009	40.382	0.001	0.001	0.000	0.000	0.000
108	A	242	LEU	0	-0.023	-0.007	36.157	0.004	0.004	0.000	0.000	0.000
109	A	243	VAL	0	-0.027	-0.019	34.508	-0.003	-0.003	0.000	0.000	0.000
110	A	244	PRO	0	-0.005	-0.004	33.348	0.006	0.006	0.000	0.000	0.000
111	A	245	PRO	0	-0.009	0.001	28.026	-0.001	-0.001	0.000	0.000	0.000
112	A	246	ARG	1	0.979	0.989	28.907	-0.143	-0.143	0.000	0.000	0.000
113	A	247	THR	0	-0.046	-0.046	24.643	-0.002	-0.002	0.000	0.000	0.000
114	A	248	ILE	0	-0.039	-0.019	27.769	-0.004	-0.004	0.000	0.000	0.000
115	A	249	GLN	0	-0.006	0.002	30.188	-0.011	-0.011	0.000	0.000	0.000
116	A	250	HIS	0	-0.026	-0.023	32.874	-0.004	-0.004	0.000	0.000	0.000
117	A	251	LYS	1	0.888	0.971	27.447	-0.143	-0.143	0.000	0.000	0.000
118	A	252	TYR	0	-0.031	-0.025	31.309	-0.007	-0.007	0.000	0.000	0.000
119	A	253	THR	0	0.024	0.022	36.227	0.000	0.000	0.000	0.000	0.000
120	A	254	ASN	0	0.005	-0.008	39.671	0.000	0.000	0.000	0.000	0.000
121	A	255	TRP	0	0.111	0.039	33.262	-0.001	-0.001	0.000	0.000	0.000
122	A	256	LYS	1	0.990	1.007	39.867	-0.051	-0.051	0.000	0.000	0.000
123	A	257	ALA	0	-0.014	-0.018	42.720	-0.001	-0.001	0.000	0.000	0.000
124	A	258	PHE	0	-0.021	0.001	33.081	-0.002	-0.002	0.000	0.000	0.000
125	A	259	LEU	0	0.056	0.014	36.115	0.000	0.000	0.000	0.000	0.000
126	A	260	VAL	0	-0.024	0.003	39.062	-0.001	-0.001	0.000	0.000	0.000
127	A	261	LYS	1	0.917	0.947	39.777	-0.066	-0.066	0.000	0.000	0.000
128	A	262	ARG	1	0.800	0.907	32.028	-0.098	-0.098	0.000	0.000	0.000
129	A	263	LEU	0	0.025	-0.001	35.846	0.001	0.001	0.000	0.000	0.000
130	A	264	THR	0	-0.060	-0.008	38.799	-0.003	-0.003	0.000	0.000	0.000
131	A	265	GLY	0	0.030	0.012	41.152	0.000	0.000	0.000	0.000	0.000
132	A	266	ALA	0	-0.039	-0.006	36.628	0.001	0.001	0.000	0.000	0.000
133	A	267	LYS	1	0.989	0.991	35.711	-0.063	-0.063	0.000	0.000	0.000
134	A	268	THR	0	0.008	0.000	35.906	0.004	0.004	0.000	0.000	0.000
135	A	269	LEU	0	-0.033	-0.019	33.437	-0.002	-0.002	0.000	0.000	0.000
136	A	270	PRO	0	0.003	0.005	37.234	-0.002	-0.002	0.000	0.000	0.000
137	A	271	PRO	0	-0.016	-0.009	40.337	0.002	0.002	0.000	0.000	0.000
138	A	272	ASP	-1	-0.888	-0.953	42.912	0.039	0.039	0.000	0.000	0.000
139	A	273	PHE	0	0.071	0.037	33.807	-0.001	-0.001	0.000	0.000	0.000
140	A	274	SER	0	-0.005	-0.020	37.848	0.000	0.000	0.000	0.000	0.000
141	A	275	GLN	0	-0.021	0.001	38.898	0.001	0.001	0.000	0.000	0.000
142	A	276	LYS	1	0.965	0.984	39.246	-0.038	-0.038	0.000	0.000	0.000
143	A	277	VAL	0	0.065	0.021	34.426	-0.002	-0.002	0.000	0.000	0.000
144	A	278	SER	0	-0.047	0.009	37.175	-0.002	-0.002	0.000	0.000	0.000
145	A	279	GLU	-1	-0.882	-0.956	39.359	0.032	0.032	0.000	0.000	0.000
146	A	280	SER	0	-0.112	-0.066	36.700	-0.002	-0.002	0.000	0.000	0.000
147	A	281	MET	0	-0.043	-0.023	33.723	-0.001	-0.001	0.000	0.000	0.000
148	A	282	GLN	0	-0.058	-0.018	37.879	-0.003	-0.003	0.000	0.000	0.000
149	A	283	TYR	0	0.060	0.020	35.760	-0.001	-0.001	0.000	0.000	0.000
150	A	284	PRO	0	-0.042	-0.026	42.231	-0.001	-0.001	0.000	0.000	0.000
151	A	285	PHE	0	0.028	0.002	43.148	-0.001	-0.001	0.000	0.000	0.000
152	A	286	LYS	1	0.903	0.935	43.869	-0.020	-0.020	0.000	0.000	0.000
153	A	287	PRO	0	0.058	0.001	43.551	-0.001	-0.001	0.000	0.000	0.000
154	A	288	CYS	0	-0.032	-0.012	45.908	0.000	0.000	0.000	0.000	0.000
155	A	289	MET	0	-0.001	0.059	47.579	0.000	0.000	0.000	0.000	0.000
156	A	290	ARG	1	0.785	0.867	48.250	-0.003	-0.003	0.000	0.000	0.000
157	A	291	VAL	0	-0.012	0.013	45.772	0.001	0.001	0.000	0.000	0.000
158	A	292	GLU	-1	-0.763	-0.854	49.216	-0.002	-0.002	0.000	0.000	0.000
159	A	293	VAL	0	0.027	0.012	43.295	0.001	0.001	0.000	0.000	0.000
160	A	294	VAL	0	0.012	0.012	43.196	0.000	0.000	0.000	0.000	0.000
161	A	295	ASP	-1	-0.812	-0.930	45.168	-0.011	-0.011	0.000	0.000	0.000
162	A	296	LYS	1	0.943	0.975	38.790	0.013	0.013	0.000	0.000	0.000
163	A	297	ARG	1	0.866	0.934	42.298	0.014	0.014	0.000	0.000	0.000
164	A	298	HIS	0	-0.037	-0.023	45.131	0.000	0.000	0.000	0.000	0.000
165	A	299	LEU	0	0.100	0.047	42.775	0.002	0.002	0.000	0.000	0.000
166	A	300	CYS	0	-0.059	0.019	46.900	0.002	0.002	0.000	0.000	0.000
167	A	301	ARG	1	0.796	0.905	50.028	0.012	0.012	0.000	0.000	0.000
168	A	302	THR	0	-0.035	-0.060	49.321	0.000	0.000	0.000	0.000	0.000
169	A	303	ARG	1	0.857	0.921	47.527	0.008	0.008	0.000	0.000	0.000
170	A	304	VAL	0	0.012	0.010	49.248	0.000	0.000	0.000	0.000	0.000
171	A	305	ALA	0	-0.009	0.010	45.489	-0.001	-0.001	0.000	0.000	0.000
172	A	306	VAL	0	-0.003	-0.011	46.657	0.001	0.001	0.000	0.000	0.000
173	A	307	VAL	0	-0.003	0.004	42.694	0.000	0.000	0.000	0.000	0.000
174	A	308	GLU	-1	-0.849	-0.913	39.956	0.009	0.009	0.000	0.000	0.000
175	A	309	SER	0	-0.018	-0.008	38.709	0.002	0.002	0.000	0.000	0.000
176	A	310	VAL	0	-0.024	-0.015	38.748	-0.001	-0.001	0.000	0.000	0.000
177	A	311	ILE	0	0.015	0.011	32.383	0.002	0.002	0.000	0.000	0.000
178	A	312	GLY	0	0.066	0.022	33.490	-0.001	-0.001	0.000	0.000	0.000
179	A	313	GLY	0	-0.027	-0.011	34.534	0.000	0.000	0.000	0.000	0.000
180	A	314	ARG	1	0.839	0.907	32.020	-0.011	-0.011	0.000	0.000	0.000
181	A	315	LEU	0	-0.030	-0.023	36.313	0.002	0.002	0.000	0.000	0.000
182	A	316	ARG	1	0.839	0.933	36.958	-0.003	-0.003	0.000	0.000	0.000
183	A	317	LEU	0	-0.049	-0.023	39.002	0.001	0.001	0.000	0.000	0.000
184	A	318	VAL	0	0.065	0.028	41.625	-0.002	-0.002	0.000	0.000	0.000
185	A	319	TYR	0	-0.021	-0.016	43.996	0.000	0.000	0.000	0.000	0.000
186	A	320	GLU	-1	-0.764	-0.876	46.872	0.001	0.001	0.000	0.000	0.000
187	A	321	GLU	-1	-0.916	-0.951	50.265	-0.004	-0.004	0.000	0.000	0.000
188	A	322	SER	0	-0.055	-0.028	46.101	-0.001	-0.001	0.000	0.000	0.000
189	A	323	GLU	-1	-0.961	-0.985	46.795	-0.015	-0.015	0.000	0.000	0.000
190	A	324	ASP	-1	-0.822	-0.915	41.125	-0.016	-0.016	0.000	0.000	0.000
191	A	325	ARG	1	0.899	0.954	38.772	0.011	0.011	0.000	0.000	0.000
192	A	326	THR	0	-0.062	-0.047	38.452	0.002	0.002	0.000	0.000	0.000
193	A	327	ASP	-1	-0.820	-0.905	39.372	-0.011	-0.011	0.000	0.000	0.000
194	A	328	ASP	-1	-0.889	-0.945	37.118	-0.005	-0.005	0.000	0.000	0.000
195	A	329	PHE	0	-0.021	-0.035	38.943	-0.002	-0.002	0.000	0.000	0.000
196	A	330	TRP	0	0.028	0.021	34.596	0.003	0.003	0.000	0.000	0.000
197	A	331	CYS	0	-0.012	-0.009	36.628	-0.002	-0.002	0.000	0.000	0.000
198	A	332	HIS	0	0.063	0.047	35.181	0.001	0.001	0.000	0.000	0.000
199	A	333	MET	0	0.034	0.012	37.675	-0.001	-0.001	0.000	0.000	0.000
200	A	334	HIS	0	-0.043	-0.018	40.017	-0.002	-0.002	0.000	0.000	0.000
201	A	335	SER	0	0.029	0.025	39.511	-0.001	-0.001	0.000	0.000	0.000
202	A	336	PRO	0	0.019	0.007	40.320	0.000	0.000	0.000	0.000	0.000
203	A	337	LEU	0	-0.001	-0.017	40.033	-0.001	-0.001	0.000	0.000	0.000
204	A	338	ILE	0	-0.028	0.002	42.744	-0.001	-0.001	0.000	0.000	0.000
205	A	339	HIS	1	0.872	0.940	45.610	0.001	0.001	0.000	0.000	0.000
206	A	340	HIS	0	0.067	0.040	49.221	0.000	0.000	0.000	0.000	0.000
207	A	341	ILE	0	-0.011	-0.011	52.134	-0.001	-0.001	0.000	0.000	0.000
208	A	342	GLY	0	-0.029	-0.027	54.571	0.000	0.000	0.000	0.000	0.000
209	A	343	TRP	0	-0.007	-0.001	50.376	0.000	0.000	0.000	0.000	0.000
210	A	344	SER	0	0.021	0.021	53.153	-0.001	-0.001	0.000	0.000	0.000
211	A	345	ARG	1	0.934	0.966	55.035	0.001	0.001	0.000	0.000	0.000
212	A	346	SER	0	-0.029	-0.010	57.676	0.000	0.000	0.000	0.000	0.000
213	A	347	ILE	0	-0.014	0.008	53.769	0.000	0.000	0.000	0.000	0.000
214	A	348	GLY	0	0.009	0.003	57.057	0.000	0.000	0.000	0.000	0.000
215	A	349	HIS	0	-0.043	-0.024	50.534	-0.001	-0.001	0.000	0.000	0.000
216	A	350	ARG	1	0.902	0.940	54.159	0.011	0.011	0.000	0.000	0.000
217	A	351	PHE	0	0.002	0.008	53.609	0.000	0.000	0.000	0.000	0.000
218	A	352	LYS	1	0.930	0.964	51.688	0.008	0.008	0.000	0.000	0.000
219	A	353	ARG	1	0.890	0.935	54.911	0.006	0.006	0.000	0.000	0.000
220	A	354	SER	0	0.018	0.027	56.223	0.000	0.000	0.000	0.000	0.000
221	A	355	ASP	-1	-0.879	-0.944	57.733	-0.004	-0.004	0.000	0.000	0.000
222	A	356	ILE	0	-0.042	-0.036	57.600	0.001	0.001	0.000	0.000	0.000
223	A	357	THR	0	0.002	0.018	61.431	0.000	0.000	0.000	0.000	0.000
224	A	358	LYS	1	0.814	0.889	61.307	-0.003	-0.003	0.000	0.000	0.000
225	A	359	LYS	1	0.889	0.951	57.023	-0.003	-0.003	0.000	0.000	0.000
226	A	360	GLN	0	0.029	0.013	57.366	0.001	0.001	0.000	0.000	0.000
227	A	361	ASP	-1	-0.882	-0.932	54.022	0.003	0.003	0.000	0.000	0.000
228	A	362	GLY	0	-0.023	-0.010	53.836	0.001	0.001	0.000	0.000	0.000
229	A	363	HIS	0	0.004	0.007	50.252	0.002	0.002	0.000	0.000	0.000
230	A	364	PHE	0	-0.024	-0.008	51.222	0.000	0.000	0.000	0.000	0.000
231	A	365	ASP	-1	-0.789	-0.890	52.800	0.004	0.004	0.000	0.000	0.000
232	A	366	THR	0	0.013	-0.029	48.615	0.001	0.001	0.000	0.000	0.000
233	A	367	PRO	0	-0.006	-0.004	51.223	-0.001	-0.001	0.000	0.000	0.000
234	A	368	PRO	0	0.082	0.024	51.771	0.000	0.000	0.000	0.000	0.000
235	A	369	HIS	0	-0.034	-0.009	51.929	-0.001	-0.001	0.000	0.000	0.000
236	A	370	LEU	0	-0.049	-0.026	47.770	0.001	0.001	0.000	0.000	0.000
237	A	371	PHE	0	-0.021	0.000	46.968	0.001	0.001	0.000	0.000	0.000
238	A	372	ALA	0	0.037	0.025	44.146	0.001	0.001	0.000	0.000	0.000
239	A	373	LYS	1	0.937	0.965	46.250	-0.012	-0.012	0.000	0.000	0.000
240	A	374	VAL	0	0.031	0.020	47.499	0.000	0.000	0.000	0.000	0.000
241	A	375	LYS	1	0.941	0.976	48.390	-0.002	-0.002	0.000	0.000	0.000
242	A	376	GLU	-1	-0.912	-0.955	50.096	0.004	0.004	0.000	0.000	0.000
243	A	377	VAL	0	-0.060	-0.034	52.346	0.000	0.000	0.000	0.000	0.000
244	A	378	ASP	-1	-0.819	-0.872	55.057	0.000	0.000	0.000	0.000	0.000
245	A	379	GLN	0	-0.066	-0.033	57.377	0.000	0.000	0.000	0.000	0.000
246	A	380	SER	0	-0.071	-0.070	59.188	0.000	0.000	0.000	0.000	0.000
247	A	381	GLY	0	0.015	0.015	61.778	0.000	0.000	0.000	0.000	0.000
248	A	382	GLU	-1	-0.990	-1.001	59.938	-0.005	-0.005	0.000	0.000	0.000
249	A	383	TRP	0	0.057	0.020	53.550	0.000	0.000	0.000	0.000	0.000
250	A	384	PHE	0	0.017	-0.004	50.372	-0.001	-0.001	0.000	0.000	0.000
251	A	385	LYS	1	0.931	0.938	55.946	0.008	0.008	0.000	0.000	0.000
252	A	386	GLU	-1	-0.888	-0.956	56.394	-0.009	-0.009	0.000	0.000	0.000
253	A	387	GLY	0	-0.013	-0.007	55.780	0.000	0.000	0.000	0.000	0.000
254	A	388	MET	0	-0.101	-0.009	53.911	-0.001	-0.001	0.000	0.000	0.000
255	A	389	LYS	1	0.875	0.939	50.382	0.017	0.017	0.000	0.000	0.000
256	A	390	LEU	0	-0.026	-0.023	47.084	0.001	0.001	0.000	0.000	0.000
257	A	391	GLU	-1	-0.726	-0.859	42.473	-0.023	-0.023	0.000	0.000	0.000
258	A	392	ALA	0	0.003	-0.005	42.289	0.002	0.002	0.000	0.000	0.000
259	A	393	ILE	0	0.000	0.022	36.055	-0.002	-0.002	0.000	0.000	0.000
260	A	394	ASP	-1	-0.835	-0.915	38.095	-0.025	-0.025	0.000	0.000	0.000
261	A	395	PRO	0	-0.043	-0.014	37.834	-0.001	-0.001	0.000	0.000	0.000
262	A	396	LEU	0	-0.032	-0.023	38.264	0.000	0.000	0.000	0.000	0.000
263	A	397	ASN	0	0.045	0.013	33.533	-0.003	-0.003	0.000	0.000	0.000
264	A	398	LEU	0	0.056	0.023	33.058	0.000	0.000	0.000	0.000	0.000
265	A	399	SER	0	0.011	0.023	29.687	0.002	0.002	0.000	0.000	0.000
266	A	400	THR	0	-0.064	-0.017	32.155	-0.002	-0.002	0.000	0.000	0.000
267	A	401	ILE	0	0.007	-0.009	35.299	0.003	0.003	0.000	0.000	0.000
268	A	402	CYS	0	0.013	0.009	38.350	-0.002	-0.002	0.000	0.000	0.000
269	A	403	VAL	0	-0.006	0.008	41.468	0.002	0.002	0.000	0.000	0.000
270	A	404	ALA	0	-0.001	0.004	44.997	0.000	0.000	0.000	0.000	0.000
271	A	405	THR	0	-0.024	-0.029	47.149	0.001	0.001	0.000	0.000	0.000
272	A	406	ILE	0	-0.016	0.000	50.592	0.000	0.000	0.000	0.000	0.000
273	A	407	ARG	1	0.903	0.948	52.405	0.016	0.016	0.000	0.000	0.000
274	A	408	LYS	1	0.940	0.973	54.123	0.008	0.008	0.000	0.000	0.000
275	A	409	VAL	0	-0.009	0.011	54.524	0.000	0.000	0.000	0.000	0.000
276	A	410	LEU	0	-0.109	-0.043	53.457	0.000	0.000	0.000	0.000	0.000
277	A	411	ALA	0	0.040	0.023	56.793	0.000	0.000	0.000	0.000	0.000
278	A	412	ASP	-1	-0.869	-0.951	55.019	0.000	0.000	0.000	0.000	0.000
279	A	413	GLY	0	0.025	0.008	53.226	0.000	0.000	0.000	0.000	0.000
280	A	414	PHE	0	-0.040	-0.023	48.526	-0.001	-0.001	0.000	0.000	0.000
281	A	415	LEU	0	-0.008	0.003	50.166	0.000	0.000	0.000	0.000	0.000
282	A	416	MET	0	-0.031	-0.006	50.107	0.000	0.000	0.000	0.000	0.000
283	A	417	ILE	0	-0.023	-0.017	46.762	0.000	0.000	0.000	0.000	0.000
284	A	418	GLY	0	0.034	0.033	48.124	0.000	0.000	0.000	0.000	0.000
285	A	419	ILE	0	0.035	0.008	42.041	0.000	0.000	0.000	0.000	0.000
286	A	420	ASP	-1	-0.724	-0.830	46.298	-0.020	-0.020	0.000	0.000	0.000
287	A	421	GLY	0	0.004	-0.004	46.448	-0.002	-0.002	0.000	0.000	0.000
288	A	422	SER	0	-0.079	-0.054	43.491	-0.002	-0.002	0.000	0.000	0.000
289	A	423	GLU	-1	-0.834	-0.924	46.582	-0.017	-0.017	0.000	0.000	0.000
290	A	424	ALA	0	-0.004	0.013	49.718	0.000	0.000	0.000	0.000	0.000
291	A	425	ALA	0	-0.004	-0.015	51.776	0.001	0.001	0.000	0.000	0.000
292	A	426	ASP	-1	-0.897	-0.946	54.026	-0.014	-0.014	0.000	0.000	0.000
293	A	427	GLY	0	0.014	-0.003	53.069	0.001	0.001	0.000	0.000	0.000
294	A	428	SER	0	-0.067	-0.045	51.065	0.001	0.001	0.000	0.000	0.000
295	A	429	ASP	-1	-0.786	-0.896	46.958	-0.020	-0.020	0.000	0.000	0.000
296	A	430	TRP	0	-0.124	-0.058	47.272	0.000	0.000	0.000	0.000	0.000
297	A	431	PHE	0	0.099	0.046	44.688	0.001	0.001	0.000	0.000	0.000
298	A	432	CYS	0	-0.044	-0.017	46.785	0.001	0.001	0.000	0.000	0.000
299	A	433	TYR	0	0.011	-0.005	40.817	0.001	0.001	0.000	0.000	0.000
300	A	434	HIS	0	0.025	0.040	46.420	0.000	0.000	0.000	0.000	0.000
301	A	435	ALA	0	0.046	0.018	47.414	-0.001	-0.001	0.000	0.000	0.000
302	A	436	THR	0	-0.098	-0.088	47.131	0.000	0.000	0.000	0.000	0.000
303	A	437	SER	0	-0.034	-0.009	43.074	0.001	0.001	0.000	0.000	0.000
304	A	438	PRO	0	-0.007	-0.016	39.293	-0.001	-0.001	0.000	0.000	0.000
305	A	439	SER	0	0.006	0.016	38.759	-0.001	-0.001	0.000	0.000	0.000
306	A	440	ILE	0	-0.040	-0.003	40.594	-0.002	-0.002	0.000	0.000	0.000
307	A	441	PHE	0	-0.003	-0.017	38.368	0.001	0.001	0.000	0.000	0.000
308	A	442	PRO	0	-0.006	0.006	44.136	0.000	0.000	0.000	0.000	0.000
309	A	443	VAL	0	0.014	-0.009	45.533	-0.001	-0.001	0.000	0.000	0.000
310	A	444	GLY	0	-0.002	0.007	45.025	0.001	0.001	0.000	0.000	0.000
311	A	445	PHE	0	-0.031	-0.008	38.234	0.000	0.000	0.000	0.000	0.000
312	A	446	CYS	0	-0.039	-0.038	38.758	0.000	0.000	0.000	0.000	0.000
313	A	447	GLU	-1	-0.921	-0.949	38.646	-0.026	-0.026	0.000	0.000	0.000
314	A	448	ILE	0	-0.018	-0.012	40.145	-0.001	-0.001	0.000	0.000	0.000
315	A	449	ASN	0	-0.062	-0.025	37.128	0.001	0.001	0.000	0.000	0.000
316	A	450	MET	0	-0.048	-0.013	34.965	-0.002	-0.002	0.000	0.000	0.000
317	A	451	ILE	0	-0.061	-0.037	34.305	-0.003	-0.003	0.000	0.000	0.000
318	A	452	GLU	-1	-0.928	-0.962	33.325	-0.050	-0.050	0.000	0.000	0.000
319	A	453	LEU	0	-0.037	-0.009	35.691	0.001	0.001	0.000	0.000	0.000
320	A	454	THR	0	0.003	-0.009	37.270	-0.002	-0.002	0.000	0.000	0.000
321	A	455	PRO	0	-0.023	-0.013	39.448	0.003	0.003	0.000	0.000	0.000
322	A	456	PRO	0	0.030	0.008	42.541	-0.001	-0.001	0.000	0.000	0.000
323	A	457	ARG	1	0.989	1.004	42.755	0.030	0.030	0.000	0.000	0.000
324	A	458	GLY	0	-0.023	-0.011	44.440	0.001	0.001	0.000	0.000	0.000
325	A	459	TYR	0	-0.071	-0.024	45.891	0.000	0.000	0.000	0.000	0.000
326	A	460	THR	0	0.036	-0.003	45.337	-0.001	-0.001	0.000	0.000	0.000
327	A	461	LYS	1	0.867	0.946	46.504	0.023	0.023	0.000	0.000	0.000
328	A	462	LEU	0	0.016	0.035	41.269	0.001	0.001	0.000	0.000	0.000
329	A	463	PRO	0	0.015	-0.009	41.821	0.000	0.000	0.000	0.000	0.000
330	A	464	PHE	0	0.044	0.014	43.140	0.001	0.001	0.000	0.000	0.000
331	A	465	LYS	1	0.976	0.993	44.818	0.025	0.025	0.000	0.000	0.000
332	A	466	TRP	0	0.049	0.004	44.886	0.001	0.001	0.000	0.000	0.000
333	A	467	PHE	0	-0.042	-0.013	49.042	0.001	0.001	0.000	0.000	0.000
334	A	468	ASP	-1	-0.805	-0.904	51.228	-0.021	-0.021	0.000	0.000	0.000
335	A	469	TYR	0	-0.006	-0.031	49.894	0.000	0.000	0.000	0.000	0.000
336	A	470	LEU	0	-0.005	0.014	52.022	0.001	0.001	0.000	0.000	0.000
337	A	471	ARG	1	0.827	0.910	54.375	0.020	0.020	0.000	0.000	0.000
338	A	472	GLU	-1	-0.951	-0.991	53.224	-0.022	-0.022	0.000	0.000	0.000
339	A	473	THR	0	-0.030	-0.035	53.152	0.001	0.001	0.000	0.000	0.000
340	A	474	GLY	0	-0.029	0.009	56.402	0.001	0.001	0.000	0.000	0.000
341	A	475	SER	0	-0.036	-0.013	55.241	0.001	0.001	0.000	0.000	0.000
342	A	476	ILE	0	0.008	0.000	56.272	0.000	0.000	0.000	0.000	0.000
343	A	477	ALA	0	0.039	0.020	51.528	0.000	0.000	0.000	0.000	0.000
344	A	478	ALA	0	0.001	-0.009	51.213	0.001	0.001	0.000	0.000	0.000
345	A	479	PRO	0	-0.012	-0.019	51.887	0.000	0.000	0.000	0.000	0.000
346	A	480	VAL	0	0.099	0.037	48.525	0.000	0.000	0.000	0.000	0.000
347	A	481	LYS	1	0.922	0.969	50.252	0.006	0.006	0.000	0.000	0.000
348	A	482	LEU	0	-0.036	-0.008	52.131	0.001	0.001	0.000	0.000	0.000
349	A	483	PHE	0	0.023	0.012	46.622	0.000	0.000	0.000	0.000	0.000
350	A	484	ASN	0	-0.029	-0.009	46.875	0.000	0.000	0.000	0.000	0.000
351	A	485	LYS	1	0.868	0.934	42.616	0.006	0.006	0.000	0.000	0.000
352	A	486	ASP	-1	-0.895	-0.945	44.160	0.006	0.006	0.000	0.000	0.000
353	A	487	VAL	0	-0.023	-0.011	38.866	-0.001	-0.001	0.000	0.000	0.000
354	A	488	PRO	0	0.031	0.023	38.192	0.001	0.001	0.000	0.000	0.000
355	A	489	ASN	0	-0.023	-0.010	36.298	-0.001	-0.001	0.000	0.000	0.000
356	A	490	HIS	0	0.021	0.001	32.288	0.006	0.006	0.000	0.000	0.000
357	A	491	GLY	0	0.030	0.020	32.197	0.003	0.003	0.000	0.000	0.000
358	A	492	PHE	0	0.021	0.005	27.633	0.004	0.004	0.000	0.000	0.000
359	A	493	ARG	1	0.906	0.918	26.111	-0.019	-0.019	0.000	0.000	0.000
360	A	494	VAL	0	0.015	0.003	23.611	0.002	0.002	0.000	0.000	0.000
361	A	495	GLY	0	-0.002	-0.001	20.876	0.002	0.002	0.000	0.000	0.000
362	A	496	MET	0	-0.100	-0.014	20.117	0.006	0.006	0.000	0.000	0.000
363	A	497	LYS	1	0.812	0.882	15.946	0.003	0.003	0.000	0.000	0.000
364	A	498	LEU	0	-0.028	-0.028	20.821	0.009	0.009	0.000	0.000	0.000
365	A	499	GLU	-1	-0.736	-0.869	22.178	0.054	0.054	0.000	0.000	0.000
366	A	500	ALA	0	0.021	0.004	24.263	0.001	0.001	0.000	0.000	0.000
367	A	501	VAL	0	-0.010	-0.003	26.054	-0.002	-0.002	0.000	0.000	0.000
368	A	502	ASP	-1	-0.787	-0.892	26.940	-0.040	-0.040	0.000	0.000	0.000
369	A	503	LEU	0	-0.066	-0.045	28.563	0.002	0.002	0.000	0.000	0.000
370	A	504	MET	0	-0.050	-0.002	30.644	0.002	0.002	0.000	0.000	0.000
371	A	505	GLU	-1	-0.907	-0.956	29.623	-0.031	-0.031	0.000	0.000	0.000
372	A	506	PRO	0	0.026	0.008	30.405	0.002	0.002	0.000	0.000	0.000
373	A	507	ARG	1	0.880	0.951	28.657	0.026	0.026	0.000	0.000	0.000
374	A	508	LEU	0	-0.044	0.001	25.718	0.005	0.005	0.000	0.000	0.000
375	A	509	ILE	0	0.048	0.020	25.263	0.001	0.001	0.000	0.000	0.000
376	A	510	CYS	0	-0.006	-0.004	21.719	0.005	0.005	0.000	0.000	0.000
377	A	511	VAL	0	-0.022	0.002	16.654	0.010	0.010	0.000	0.000	0.000
378	A	512	ALA	0	0.012	0.021	19.883	-0.015	-0.015	0.000	0.000	0.000
379	A	513	THR	0	-0.023	-0.034	19.161	0.017	0.017	0.000	0.000	0.000
380	A	514	VAL	0	-0.007	0.025	21.565	-0.007	-0.007	0.000	0.000	0.000
381	A	515	THR	0	0.059	0.020	21.936	0.005	0.005	0.000	0.000	0.000
382	A	516	ARG	1	0.885	0.946	24.502	0.034	0.034	0.000	0.000	0.000
383	A	517	ILE	0	0.008	-0.001	28.201	0.003	0.003	0.000	0.000	0.000
384	A	518	ILE	0	-0.029	-0.007	31.145	-0.001	-0.001	0.000	0.000	0.000
385	A	519	HIS	0	0.025	0.013	34.724	0.002	0.002	0.000	0.000	0.000
386	A	520	ARG	1	0.804	0.864	35.495	0.001	0.001	0.000	0.000	0.000
387	A	521	LEU	0	-0.042	-0.006	34.002	0.001	0.001	0.000	0.000	0.000
388	A	522	LEU	0	-0.006	0.003	29.363	0.000	0.000	0.000	0.000	0.000
389	A	523	ARG	1	0.890	0.958	27.106	0.044	0.044	0.000	0.000	0.000
390	A	524	ILE	0	-0.017	-0.015	25.107	0.002	0.002	0.000	0.000	0.000
391	A	525	HIS	0	-0.025	-0.018	19.276	-0.007	-0.007	0.000	0.000	0.000
392	A	526	PHE	0	0.009	0.008	21.307	0.012	0.012	0.000	0.000	0.000
393	A	527	ASP	-1	-0.707	-0.830	15.661	-0.045	-0.045	0.000	0.000	0.000
394	A	528	GLY	0	-0.031	-0.020	15.120	0.002	0.002	0.000	0.000	0.000
395	A	529	TRP	0	-0.036	-0.015	16.066	-0.025	-0.025	0.000	0.000	0.000
396	A	530	GLU	-1	-0.904	-0.957	19.417	-0.126	-0.126	0.000	0.000	0.000
397	A	531	GLU	-1	-0.941	-0.969	21.455	-0.097	-0.097	0.000	0.000	0.000
398	A	532	GLU	-1	-0.940	-0.977	23.302	-0.096	-0.096	0.000	0.000	0.000
399	A	533	TYR	0	-0.060	-0.024	24.351	0.013	0.013	0.000	0.000	0.000
400	A	534	ASP	-1	-0.824	-0.905	24.071	-0.061	-0.061	0.000	0.000	0.000
401	A	535	GLN	0	-0.021	-0.021	26.725	0.007	0.007	0.000	0.000	0.000
402	A	536	TRP	0	-0.041	-0.033	29.652	0.003	0.003	0.000	0.000	0.000
403	A	537	VAL	0	0.013	0.002	30.268	0.002	0.002	0.000	0.000	0.000
404	A	538	ASP	-1	-0.753	-0.867	32.795	0.000	0.000	0.000	0.000	0.000
405	A	539	CYS	0	-0.022	-0.012	32.947	0.001	0.001	0.000	0.000	0.000
406	A	540	GLU	-1	-0.957	-0.983	33.892	0.012	0.012	0.000	0.000	0.000
407	A	541	SER	0	-0.002	0.017	33.496	0.001	0.001	0.000	0.000	0.000
408	A	542	PRO	0	0.012	-0.008	34.073	0.003	0.003	0.000	0.000	0.000
409	A	543	ASP	-1	-0.851	-0.942	32.166	0.003	0.003	0.000	0.000	0.000
410	A	544	LEU	0	-0.010	0.002	27.941	-0.001	-0.001	0.000	0.000	0.000
411	A	545	TYR	0	0.000	0.016	27.623	0.002	0.002	0.000	0.000	0.000
412	A	546	PRO	0	0.023	0.027	26.367	0.000	0.000	0.000	0.000	0.000
413	A	547	VAL	0	0.034	0.019	20.403	0.000	0.000	0.000	0.000	0.000
414	A	548	GLY	0	0.003	0.004	23.280	0.007	0.007	0.000	0.000	0.000
415	A	549	TRP	0	0.006	0.004	24.204	0.001	0.001	0.000	0.000	0.000
416	A	550	CYS	0	-0.033	0.005	24.389	-0.004	-0.004	0.000	0.000	0.000
417	A	551	GLN	0	-0.025	-0.007	23.112	0.002	0.002	0.000	0.000	0.000
418	A	552	LEU	0	-0.081	-0.035	25.771	0.001	0.001	0.000	0.000	0.000
419	A	553	THR	0	-0.061	-0.051	28.964	-0.004	-0.004	0.000	0.000	0.000
420	A	554	GLY	0	-0.022	0.001	29.010	-0.004	-0.004	0.000	0.000	0.000
421	A	555	TYR	0	-0.076	-0.054	27.761	-0.004	-0.004	0.000	0.000	0.000
422	A	556	GLN	0	-0.018	-0.008	22.494	0.012	0.012	0.000	0.000	0.000
423	A	557	LEU	0	0.007	-0.011	20.000	-0.003	-0.003	0.000	0.000	0.000
424	A	558	GLN	0	-0.053	-0.037	21.302	0.009	0.009	0.000	0.000	0.000
425	A	559	PRO	0	-0.007	-0.007	15.730	0.009	0.009	0.000	0.000	0.000
426	A	560	PRO	0	0.011	-0.006	13.762	-0.007	-0.007	0.000	0.000	0.000
427	A	561	ALA	0	-0.005	0.026	15.380	-0.006	-0.006	0.000	0.000	0.000
428	A	562	SER	0	-0.022	-0.012	12.368	-0.036	-0.036	0.000	0.000	0.000

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