FMO DATABASE

FMODB ID: V5291

Calculation Name: 1M1L-A-Xray372

Preferred Name: Suppressor of fused homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1M1L

Chain ID: A

ChEMBL ID: CHEMBL5390

UniProt ID: Q9UMX1

Base Structure: X-ray

Registration Date: 2023-06-21

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3014246.299374
FMO2-HF: Nuclear repulsion	2920826.91654
FMO2-HF: Total energy	-93419.382834
FMO2-MP2: Total energy	-93692.228182

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:27:ALA)

Summations of interaction energy for fragment #1(A:27: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.
-1.384	0.975	0.271	-1.01	-1.62	0.003

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.005

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	29	LEU	0	-0.061	-0.007	2.667	0.030	2.364	0.272	-0.998	-1.608	0.003
4	A	30	PHE	0	0.026	0.006	4.787	-0.850	-0.825	-0.001	-0.012	-0.012	0.000
5	A	31	PRO	0	0.029	0.021	8.571	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	32	PRO	0	0.027	0.019	8.963	0.013	0.013	0.000	0.000	0.000	0.000
7	A	33	GLY	0	0.058	0.034	12.075	0.013	0.013	0.000	0.000	0.000	0.000
8	A	34	LEU	0	0.007	0.012	12.753	0.008	0.008	0.000	0.000	0.000	0.000
9	A	35	HIS	0	-0.038	-0.039	12.498	0.047	0.047	0.000	0.000	0.000	0.000
10	A	36	ALA	0	-0.001	0.016	14.754	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	37	ILE	0	0.052	0.043	17.865	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	38	TYR	0	-0.008	-0.014	16.049	0.016	0.016	0.000	0.000	0.000	0.000
13	A	39	GLY	0	-0.031	-0.026	18.569	0.002	0.002	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.731	-0.826	20.087	0.072	0.072	0.000	0.000	0.000	0.000
15	A	41	CYS	0	-0.063	-0.032	21.517	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	42	ARG	1	0.911	0.960	17.359	-0.259	-0.259	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.778	0.867	23.417	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	44	LEU	0	-0.043	-0.022	26.146	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	45	TYR	0	-0.043	-0.034	25.815	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	46	PRO	0	-0.004	0.011	25.726	0.014	0.014	0.000	0.000	0.000	0.000
21	A	47	ASP	-1	-0.934	-0.968	26.148	0.118	0.118	0.000	0.000	0.000	0.000
22	A	48	GLN	0	-0.066	-0.047	25.585	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	49	PRO	0	0.010	0.003	20.920	0.005	0.005	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.048	-0.035	18.861	0.056	0.056	0.000	0.000	0.000	0.000
25	A	51	PRO	0	-0.010	0.022	20.397	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.026	0.014	21.162	0.012	0.012	0.000	0.000	0.000	0.000
27	A	53	GLN	0	-0.029	-0.028	16.257	0.013	0.013	0.000	0.000	0.000	0.000
28	A	54	VAL	0	0.000	0.003	19.607	0.002	0.002	0.000	0.000	0.000	0.000
29	A	55	THR	0	-0.022	-0.041	15.473	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	56	ALA	0	0.074	0.060	17.780	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.024	-0.018	16.386	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	58	VAL	0	-0.014	-0.005	15.561	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.846	0.923	12.800	0.093	0.093	0.000	0.000	0.000	0.000
34	A	60	TYR	0	0.109	0.073	15.806	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	61	TRP	0	0.007	-0.028	9.548	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.120	-0.056	11.340	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	63	GLY	0	-0.025	-0.016	15.547	0.012	0.012	0.000	0.000	0.000	0.000
38	A	64	GLY	0	-0.047	-0.006	18.376	0.020	0.020	0.000	0.000	0.000	0.000
39	A	65	PRO	0	-0.024	-0.026	20.012	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	66	ASP	-1	-0.862	-0.922	21.373	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	67	PRO	0	-0.007	-0.004	20.377	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	68	LEU	0	-0.048	-0.008	19.803	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	69	ASP	-1	-0.751	-0.848	14.087	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	70	TYR	0	-0.036	-0.030	11.492	0.032	0.032	0.000	0.000	0.000	0.000
45	A	71	VAL	0	0.039	0.026	18.379	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	72	SER	0	-0.027	0.000	20.097	0.010	0.010	0.000	0.000	0.000	0.000
47	A	73	MET	0	-0.043	-0.005	22.248	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	74	TYR	0	0.007	0.004	21.541	0.016	0.016	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.861	0.919	27.446	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	76	ASN	0	0.030	0.013	30.899	0.003	0.003	0.000	0.000	0.000	0.000
51	A	77	VAL	0	0.005	-0.013	33.001	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	78	GLY	0	0.000	0.023	35.752	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	79	SER	0	-0.024	-0.039	37.697	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.039	0.016	40.729	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	81	SER	0	-0.028	-0.013	43.980	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	82	ALA	0	-0.040	-0.017	42.886	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	83	ASN	0	-0.023	-0.013	45.011	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	84	ILE	0	0.017	0.029	38.838	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	85	PRO	0	0.035	0.019	40.737	0.003	0.003	0.000	0.000	0.000	0.000
60	A	86	GLU	-1	-0.793	-0.859	36.135	0.056	0.056	0.000	0.000	0.000	0.000
61	A	87	HIS	0	-0.032	-0.026	33.792	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	88	TRP	0	-0.047	-0.037	31.042	0.009	0.009	0.000	0.000	0.000	0.000
63	A	89	HIS	0	-0.018	0.011	28.592	0.001	0.001	0.000	0.000	0.000	0.000
64	A	90	TYR	0	-0.042	-0.058	26.626	0.009	0.009	0.000	0.000	0.000	0.000
65	A	91	ILE	0	0.042	0.016	22.343	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	92	SER	0	-0.018	-0.019	22.236	0.008	0.008	0.000	0.000	0.000	0.000
67	A	93	PHE	0	-0.060	-0.034	16.966	0.016	0.016	0.000	0.000	0.000	0.000
68	A	94	GLY	0	0.017	-0.020	17.877	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	95	LEU	0	0.008	0.037	18.875	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.053	-0.036	19.402	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	97	ASP	-1	-0.822	-0.934	15.629	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	98	LEU	0	-0.044	-0.025	13.352	0.023	0.023	0.000	0.000	0.000	0.000
73	A	99	TYR	0	-0.088	-0.099	9.037	0.035	0.035	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.018	0.027	11.256	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.858	-0.914	9.669	-0.622	-0.622	0.000	0.000	0.000	0.000
76	A	102	ASN	0	-0.017	-0.008	12.897	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.799	0.895	7.427	0.735	0.735	0.000	0.000	0.000	0.000
78	A	104	VAL	0	-0.057	-0.031	14.490	0.008	0.008	0.000	0.000	0.000	0.000
79	A	105	HIS	0	0.000	0.004	17.380	0.016	0.016	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.955	-0.974	18.169	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	107	PHE	0	-0.009	-0.008	17.233	0.018	0.018	0.000	0.000	0.000	0.000
82	A	108	THR	0	-0.010	-0.009	19.301	0.001	0.001	0.000	0.000	0.000	0.000
83	A	109	GLY	0	-0.037	-0.019	21.180	0.011	0.011	0.000	0.000	0.000	0.000
84	A	110	THR	0	-0.024	-0.016	20.091	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	111	ASP	-1	-0.962	-0.980	22.176	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.014	0.007	25.842	0.005	0.005	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.023	0.024	24.753	0.006	0.006	0.000	0.000	0.000	0.000
88	A	114	SER	0	0.031	0.030	18.825	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.031	0.013	21.026	0.005	0.005	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.022	-0.003	21.600	0.004	0.004	0.000	0.000	0.000	0.000
91	A	117	GLY	0	-0.019	-0.005	23.660	0.006	0.006	0.000	0.000	0.000	0.000
92	A	118	PHE	0	-0.047	-0.040	24.637	0.009	0.009	0.000	0.000	0.000	0.000
93	A	119	GLU	-1	-0.662	-0.774	20.189	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	120	LEU	0	0.012	0.004	24.383	0.002	0.002	0.000	0.000	0.000	0.000
95	A	121	THR	0	-0.032	-0.068	25.948	0.006	0.006	0.000	0.000	0.000	0.000
96	A	122	PHE	0	0.002	0.004	28.373	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.817	0.891	30.938	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	124	LEU	0	-0.008	0.014	33.625	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	125	LYS	1	0.797	0.879	35.408	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.766	0.881	35.378	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	127	GLU	-1	-0.817	-0.891	37.757	0.023	0.023	0.000	0.000	0.000	0.000
102	A	128	THR	0	-0.030	-0.021	39.043	0.002	0.002	0.000	0.000	0.000	0.000
103	A	129	GLY	0	-0.023	-0.023	39.335	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.769	-0.858	34.811	0.037	0.037	0.000	0.000	0.000	0.000
105	A	131	SER	0	-0.019	-0.026	33.073	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.021	-0.015	28.850	0.007	0.007	0.000	0.000	0.000	0.000
107	A	133	PRO	0	0.040	0.025	27.673	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.009	0.023	29.417	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	THR	0	0.064	0.002	26.365	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	TRP	0	0.053	0.029	28.148	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	137	PRO	0	0.032	0.021	29.535	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	138	ALA	0	-0.001	0.001	24.709	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	139	GLU	-1	-0.837	-0.908	26.606	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.004	0.003	28.358	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	141	MET	0	-0.032	-0.012	26.343	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	142	GLN	0	0.039	0.029	21.380	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	143	GLY	0	0.003	-0.003	26.192	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	144	LEU	0	0.003	-0.008	29.602	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.018	0.000	24.598	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	146	ARG	1	0.768	0.867	26.083	0.030	0.030	0.000	0.000	0.000	0.000
121	A	147	TYR	0	-0.023	-0.014	27.416	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	148	VAL	0	0.004	0.025	27.065	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	PHE	0	0.002	-0.016	20.438	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	150	GLN	0	-0.082	-0.035	26.114	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	151	SER	0	-0.073	-0.044	28.753	0.000	0.000	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.926	-0.954	27.355	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.064	-0.021	29.559	0.004	0.004	0.000	0.000	0.000	0.000
128	A	154	THR	0	-0.005	-0.007	28.357	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	PHE	0	-0.030	-0.014	30.595	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	CYS	0	-0.053	-0.030	31.984	0.001	0.001	0.000	0.000	0.000	0.000
131	A	157	SER	0	-0.016	-0.038	34.459	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.036	-0.031	36.155	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	159	ASP	-1	-0.816	-0.896	36.124	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	160	HIS	0	-0.016	-0.020	38.566	0.002	0.002	0.000	0.000	0.000	0.000
135	A	161	VAL	0	0.013	0.001	35.131	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	162	SER	0	-0.008	-0.013	38.596	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	TRP	0	-0.047	-0.033	32.412	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	HIS	0	-0.022	-0.024	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	165	SER	0	0.021	0.009	39.264	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	166	PRO	0	-0.008	0.019	40.018	0.001	0.001	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.024	-0.021	36.035	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	168	ASP	-1	-0.855	-0.902	35.547	0.010	0.010	0.000	0.000	0.000	0.000
143	A	169	ASN	0	-0.112	-0.058	34.810	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	170	SER	0	-0.049	-0.045	38.638	0.000	0.000	0.000	0.000	0.000	0.000
145	A	171	GLU	-1	-0.913	-0.972	41.320	0.001	0.001	0.000	0.000	0.000	0.000
146	A	172	SER	0	-0.093	-0.059	42.148	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	173	ARG	1	0.833	0.874	44.189	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	174	ILE	0	-0.036	-0.013	40.130	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	175	GLN	0	-0.021	-0.024	41.189	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	176	HIS	0	0.010	0.026	40.166	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	177	MET	0	-0.008	0.006	34.352	0.003	0.003	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.031	0.033	38.350	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	179	LEU	0	0.009	0.012	32.998	0.003	0.003	0.000	0.000	0.000	0.000
154	A	180	THR	0	0.006	0.010	34.948	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	181	GLU	-1	-0.809	-0.870	32.746	0.013	0.013	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.735	-0.831	30.125	0.046	0.046	0.000	0.000	0.000	0.000
157	A	183	PRO	0	-0.047	-0.007	32.187	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.020	-0.014	31.248	0.003	0.003	0.000	0.000	0.000	0.000
159	A	185	MET	0	-0.057	-0.018	23.581	0.007	0.007	0.000	0.000	0.000	0.000
160	A	186	GLN	0	-0.009	-0.008	27.844	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	187	PRO	0	0.005	-0.010	26.431	0.004	0.004	0.000	0.000	0.000	0.000
162	A	188	VAL	0	-0.017	0.000	20.740	0.006	0.006	0.000	0.000	0.000	0.000
163	A	189	GLN	0	-0.016	-0.012	22.632	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	190	THR	0	0.012	0.002	17.065	0.022	0.022	0.000	0.000	0.000	0.000
165	A	191	PRO	0	-0.054	-0.023	14.757	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.003	-0.028	11.959	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	193	GLY	0	0.091	0.064	18.138	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	194	VAL	0	-0.071	-0.034	21.396	0.013	0.013	0.000	0.000	0.000	0.000
169	A	195	VAL	0	0.006	0.014	20.363	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	196	THR	0	-0.038	-0.026	23.812	0.010	0.010	0.000	0.000	0.000	0.000
171	A	197	PHE	0	0.040	-0.001	22.581	0.001	0.001	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.022	0.024	27.793	0.001	0.001	0.000	0.000	0.000	0.000
173	A	199	GLN	0	-0.013	-0.008	29.835	0.005	0.005	0.000	0.000	0.000	0.000
174	A	200	ILE	0	0.005	-0.013	30.272	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	201	VAL	0	-0.031	-0.018	33.785	0.004	0.004	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.019	-0.006	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.033	-0.014	39.292	0.001	0.001	0.000	0.000	0.000	0.000
178	A	204	CYS	0	0.012	0.006	42.932	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	205	THR	0	0.040	0.001	46.082	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	206	GLU	-1	-0.824	-0.896	47.313	0.001	0.001	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.741	-0.861	46.040	0.008	0.008	0.000	0.000	0.000	0.000
182	A	208	LEU	0	-0.032	0.002	42.893	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	HIS	0	-0.050	-0.038	45.812	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	210	SER	0	0.044	0.026	49.068	0.000	0.000	0.000	0.000	0.000	0.000
185	A	211	ALA	0	0.005	-0.014	44.692	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	GLN	0	-0.079	-0.036	44.803	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	GLN	0	-0.070	-0.030	47.758	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	TRP	0	0.005	0.029	49.968	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	ASN	0	0.010	0.003	45.754	0.000	0.000	0.000	0.000	0.000	0.000
190	A	216	GLY	0	0.040	0.020	42.471	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	GLN	0	-0.007	-0.025	38.964	0.003	0.003	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.058	0.043	43.542	0.002	0.002	0.000	0.000	0.000	0.000
193	A	219	ILE	0	-0.002	-0.010	45.162	0.001	0.001	0.000	0.000	0.000	0.000
194	A	220	LEU	0	-0.001	0.005	39.633	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	GLU	-1	-0.975	-0.989	43.304	0.010	0.010	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.047	-0.021	45.674	0.002	0.002	0.000	0.000	0.000	0.000
197	A	223	LEU	0	0.035	0.022	42.651	0.001	0.001	0.000	0.000	0.000	0.000
198	A	224	ARG	1	0.912	0.969	38.890	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.159	-0.091	44.640	0.001	0.001	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.015	0.015	47.287	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.073	0.014	45.443	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.042	-0.018	44.648	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	ALA	0	-0.042	-0.036	45.059	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.043	0.025	41.550	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	231	GLY	0	-0.007	0.034	41.468	0.003	0.003	0.000	0.000	0.000	0.000
206	A	232	PRO	0	0.013	-0.011	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	233	TRP	0	-0.056	-0.046	35.702	0.001	0.001	0.000	0.000	0.000	0.000
208	A	234	LEU	0	-0.001	0.020	37.072	0.001	0.001	0.000	0.000	0.000	0.000
209	A	235	ILE	0	-0.011	-0.005	36.914	0.000	0.000	0.000	0.000	0.000	0.000
210	A	236	THR	0	0.053	0.029	37.228	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	237	ASP	-1	-0.769	-0.878	38.827	0.023	0.023	0.000	0.000	0.000	0.000
212	A	238	MET	0	-0.012	-0.004	38.132	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.858	0.938	41.150	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	240	ARG	1	0.779	0.895	44.445	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	241	GLY	0	0.029	0.018	46.573	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	242	GLU	-1	-0.970	-0.970	49.725	0.010	0.010	0.000	0.000	0.000	0.000
217	A	243	THR	0	-0.014	-0.024	49.504	0.001	0.001	0.000	0.000	0.000	0.000
218	A	244	ILE	0	0.031	-0.016	47.916	0.001	0.001	0.000	0.000	0.000	0.000
219	A	245	PHE	0	-0.006	-0.013	50.497	0.000	0.000	0.000	0.000	0.000	0.000
220	A	246	GLU	-1	-0.812	-0.862	53.386	0.005	0.005	0.000	0.000	0.000	0.000
221	A	247	ILE	0	-0.056	-0.012	50.452	0.000	0.000	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.861	-0.944	54.605	0.010	0.010	0.000	0.000	0.000	0.000
223	A	249	PRO	0	-0.023	-0.008	55.911	0.000	0.000	0.000	0.000	0.000	0.000
224	A	250	HIS	0	-0.004	-0.007	58.063	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	251	LEU	0	-0.037	-0.018	51.351	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	GLN	0	-0.031	-0.022	54.827	0.000	0.000	0.000	0.000	0.000	0.000
227	A	253	GLU	-1	-0.849	-0.917	56.397	0.005	0.005	0.000	0.000	0.000	0.000
228	A	254	ARG	1	0.869	0.937	50.487	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	255	VAL	0	0.009	0.010	51.654	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	ASP	-1	-0.871	-0.925	54.031	0.001	0.001	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.837	0.903	56.996	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	258	GLY	0	0.006	0.013	53.188	0.000	0.000	0.000	0.000	0.000	0.000
233	A	259	ILE	0	0.003	-0.003	53.311	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	260	GLU	-1	-1.002	-0.995	54.702	0.000	0.000	0.000	0.000	0.000	0.000
235	A	261	THR	0	-0.115	-0.059	55.203	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.944	-0.965	50.507	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)