FMO DATABASE

FMODB ID: YZQ42

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3014854.742701
FMO2-HF: Nuclear repulsion	2921436.560032
FMO2-HF: Total energy	-93418.182669
FMO2-MP2: Total energy	-93691.185093

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.
-1.92	0.55	0.336	-1.103	-1.703	0.005

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 : -0.001 / 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	-0.058	-0.004	2.693	-0.587	1.855	0.337	-1.090	-1.689	0.005
4	A	30	PHE	0	0.014	0.003	4.995	-0.944	-0.916	-0.001	-0.013	-0.014	0.000
5	A	31	PRO	0	0.024	0.018	8.783	-0.073	-0.073	0.000	0.000	0.000	0.000
6	A	32	PRO	0	0.037	0.026	9.178	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	33	GLY	0	0.061	0.030	12.258	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	34	LEU	0	0.000	0.014	12.869	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	35	HIS	0	-0.043	-0.042	12.722	0.022	0.022	0.000	0.000	0.000	0.000
10	A	36	ALA	0	0.026	0.025	14.959	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	37	ILE	0	0.052	0.041	18.082	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	38	TYR	0	-0.015	-0.018	16.808	0.005	0.005	0.000	0.000	0.000	0.000
13	A	39	GLY	0	-0.035	-0.028	18.784	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.760	-0.873	20.284	0.092	0.092	0.000	0.000	0.000	0.000
15	A	41	CYS	0	-0.036	-0.016	21.688	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	42	ARG	1	0.906	0.954	17.639	-0.287	-0.287	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.816	0.913	23.618	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	44	LEU	0	-0.028	-0.014	26.341	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	45	TYR	0	-0.069	-0.055	25.851	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	46	PRO	0	-0.007	0.011	25.847	0.014	0.014	0.000	0.000	0.000	0.000
21	A	47	ASP	-1	-0.926	-0.964	26.157	0.124	0.124	0.000	0.000	0.000	0.000
22	A	48	GLN	0	-0.076	-0.053	25.585	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	49	PRO	0	0.004	-0.003	20.962	0.008	0.008	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.038	-0.031	19.085	0.048	0.048	0.000	0.000	0.000	0.000
25	A	51	PRO	0	-0.020	0.017	20.417	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.036	0.022	21.053	0.011	0.011	0.000	0.000	0.000	0.000
27	A	53	GLN	0	-0.034	-0.032	16.216	0.016	0.016	0.000	0.000	0.000	0.000
28	A	54	VAL	0	0.012	0.010	19.494	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	55	THR	0	-0.046	-0.066	15.480	0.003	0.003	0.000	0.000	0.000	0.000
30	A	56	ALA	0	0.056	0.049	17.583	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.033	-0.030	16.288	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	58	VAL	0	-0.012	-0.003	15.477	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.897	0.955	12.632	0.069	0.069	0.000	0.000	0.000	0.000
34	A	60	TYR	0	0.105	0.073	15.709	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	61	TRP	0	0.011	-0.018	9.760	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.125	-0.060	11.263	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	63	GLY	0	-0.024	-0.015	15.471	0.005	0.005	0.000	0.000	0.000	0.000
38	A	64	GLY	0	-0.044	-0.005	18.292	0.017	0.017	0.000	0.000	0.000	0.000
39	A	65	PRO	0	-0.020	-0.022	19.926	0.000	0.000	0.000	0.000	0.000	0.000
40	A	66	ASP	-1	-0.881	-0.948	21.432	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	67	PRO	0	-0.005	-0.005	20.377	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	68	LEU	0	-0.041	-0.005	19.803	0.003	0.003	0.000	0.000	0.000	0.000
43	A	69	ASP	-1	-0.751	-0.856	14.521	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	70	TYR	0	-0.039	-0.019	11.440	0.014	0.014	0.000	0.000	0.000	0.000
45	A	71	VAL	0	0.043	0.029	18.379	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	72	SER	0	-0.030	-0.001	20.160	0.008	0.008	0.000	0.000	0.000	0.000
47	A	73	MET	0	-0.042	-0.009	22.179	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	74	TYR	0	0.014	0.009	21.828	0.009	0.009	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.933	0.970	27.398	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	76	ASN	0	0.052	0.030	30.804	0.001	0.001	0.000	0.000	0.000	0.000
51	A	77	VAL	0	0.018	-0.008	33.047	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	78	GLY	0	-0.011	0.015	35.839	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	79	SER	0	-0.028	-0.039	37.803	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.026	0.020	40.865	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	81	SER	0	-0.019	-0.026	44.067	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	82	ALA	0	-0.041	-0.014	43.148	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	83	ASN	0	-0.017	-0.013	45.220	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	84	ILE	0	0.018	0.036	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	85	PRO	0	0.010	0.008	40.639	0.003	0.003	0.000	0.000	0.000	0.000
60	A	86	GLU	-1	-0.867	-0.921	36.456	0.059	0.059	0.000	0.000	0.000	0.000
61	A	87	HIS	0	-0.033	-0.028	33.952	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	88	TRP	0	-0.046	-0.025	30.702	0.010	0.010	0.000	0.000	0.000	0.000
63	A	89	HIS	0	-0.009	0.031	29.090	0.000	0.000	0.000	0.000	0.000	0.000
64	A	90	TYR	0	-0.043	-0.055	26.698	0.009	0.009	0.000	0.000	0.000	0.000
65	A	91	ILE	0	0.048	0.023	22.515	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	92	SER	0	-0.017	-0.017	22.386	0.007	0.007	0.000	0.000	0.000	0.000
67	A	93	PHE	0	-0.059	-0.032	17.126	0.019	0.019	0.000	0.000	0.000	0.000
68	A	94	GLY	0	0.018	-0.019	18.014	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	95	LEU	0	0.003	0.039	19.009	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.055	-0.030	19.473	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	97	ASP	-1	-0.791	-0.915	15.718	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	98	LEU	0	-0.050	-0.034	13.527	0.032	0.032	0.000	0.000	0.000	0.000
73	A	99	TYR	0	-0.097	-0.101	9.252	0.072	0.072	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.024	0.025	11.399	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.865	-0.920	9.787	-0.434	-0.434	0.000	0.000	0.000	0.000
76	A	102	ASN	0	-0.007	0.003	12.956	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.795	0.898	7.694	0.469	0.469	0.000	0.000	0.000	0.000
78	A	104	VAL	0	-0.060	-0.033	14.497	0.002	0.002	0.000	0.000	0.000	0.000
79	A	105	HIS	0	-0.013	-0.009	17.388	0.006	0.006	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.924	-0.961	18.186	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	107	PHE	0	-0.040	0.000	17.375	0.018	0.018	0.000	0.000	0.000	0.000
82	A	108	THR	0	-0.010	-0.005	19.416	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	109	GLY	0	-0.027	-0.038	21.268	0.007	0.007	0.000	0.000	0.000	0.000
84	A	110	THR	0	-0.024	-0.025	20.004	0.002	0.002	0.000	0.000	0.000	0.000
85	A	111	ASP	-1	-0.979	-0.978	22.299	0.023	0.023	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.004	-0.002	25.972	0.004	0.004	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.020	0.019	24.907	0.008	0.008	0.000	0.000	0.000	0.000
88	A	114	SER	0	0.064	0.051	18.946	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.032	0.013	21.205	0.004	0.004	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.018	-0.006	21.776	0.000	0.000	0.000	0.000	0.000	0.000
91	A	117	GLY	0	-0.028	-0.008	23.851	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	PHE	0	-0.046	-0.040	24.836	0.007	0.007	0.000	0.000	0.000	0.000
93	A	119	GLU	-1	-0.664	-0.787	20.413	0.045	0.045	0.000	0.000	0.000	0.000
94	A	120	LEU	0	0.014	0.007	24.606	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	121	THR	0	-0.023	-0.043	26.181	0.007	0.007	0.000	0.000	0.000	0.000
96	A	122	PHE	0	0.001	-0.001	28.606	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.826	0.903	31.079	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	124	LEU	0	0.006	0.019	33.679	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	125	LYS	1	0.944	0.972	35.353	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.795	0.913	35.543	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	127	GLU	-1	-0.902	-0.949	37.636	0.028	0.028	0.000	0.000	0.000	0.000
102	A	128	THR	0	-0.067	-0.045	38.930	0.003	0.003	0.000	0.000	0.000	0.000
103	A	129	GLY	0	-0.001	-0.007	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.780	-0.875	34.689	0.041	0.041	0.000	0.000	0.000	0.000
105	A	131	SER	0	-0.026	-0.037	32.742	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.022	-0.015	28.740	0.007	0.007	0.000	0.000	0.000	0.000
107	A	133	PRO	0	0.020	0.013	27.686	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.024	0.023	29.303	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	THR	0	0.064	0.005	26.140	0.002	0.002	0.000	0.000	0.000	0.000
110	A	136	TRP	0	0.067	0.044	28.028	0.000	0.000	0.000	0.000	0.000	0.000
111	A	137	PRO	0	0.023	0.013	29.386	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	138	ALA	0	-0.001	0.001	24.599	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	139	GLU	-1	-0.924	-0.960	26.570	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.014	0.000	28.297	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	141	MET	0	-0.041	-0.011	26.413	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	GLN	0	0.046	0.031	21.324	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	143	GLY	0	-0.015	-0.011	26.192	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	144	LEU	0	0.009	-0.004	29.622	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.014	0.003	24.584	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	146	ARG	1	0.868	0.939	26.076	0.022	0.022	0.000	0.000	0.000	0.000
121	A	147	TYR	0	-0.034	-0.019	27.416	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	148	VAL	0	0.009	0.035	26.889	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	PHE	0	0.004	-0.017	20.527	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	150	GLN	0	-0.083	-0.041	26.119	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	151	SER	0	-0.066	-0.052	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.923	-0.952	27.312	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.052	-0.005	29.568	0.002	0.002	0.000	0.000	0.000	0.000
128	A	154	THR	0	-0.018	-0.018	28.768	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	PHE	0	-0.026	-0.009	30.952	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	156	CYS	0	-0.047	-0.028	32.189	0.002	0.002	0.000	0.000	0.000	0.000
131	A	157	SER	0	0.005	-0.008	34.667	0.000	0.000	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.038	-0.029	36.370	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	159	ASP	-1	-0.819	-0.902	36.458	0.004	0.004	0.000	0.000	0.000	0.000
134	A	160	HIS	0	-0.024	-0.032	38.787	0.001	0.001	0.000	0.000	0.000	0.000
135	A	161	VAL	0	0.010	0.002	35.202	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	162	SER	0	-0.007	-0.014	38.624	0.001	0.001	0.000	0.000	0.000	0.000
137	A	163	TRP	0	-0.052	-0.034	32.702	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	HIS	0	-0.022	-0.015	39.011	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	165	SER	0	-0.001	-0.005	39.179	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	166	PRO	0	0.002	0.024	40.018	0.001	0.001	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.024	-0.022	36.085	0.000	0.000	0.000	0.000	0.000	0.000
142	A	168	ASP	-1	-0.844	-0.899	35.495	0.017	0.017	0.000	0.000	0.000	0.000
143	A	169	ASN	0	-0.099	-0.045	34.753	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	170	SER	0	-0.056	-0.044	38.519	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	171	GLU	-1	-0.913	-0.975	41.202	0.005	0.005	0.000	0.000	0.000	0.000
146	A	172	SER	0	-0.092	-0.034	41.967	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	173	ARG	1	0.826	0.877	44.063	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	174	ILE	0	-0.041	-0.016	40.220	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	175	GLN	0	-0.014	-0.021	41.190	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	176	HIS	0	0.004	0.012	40.163	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	177	MET	0	-0.010	0.001	34.365	0.003	0.003	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.028	0.034	38.556	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	179	LEU	0	0.010	0.014	33.132	0.003	0.003	0.000	0.000	0.000	0.000
154	A	180	THR	0	0.036	0.028	35.169	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	181	GLU	-1	-0.880	-0.929	32.970	0.031	0.031	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.762	-0.856	30.348	0.064	0.064	0.000	0.000	0.000	0.000
157	A	183	PRO	0	-0.045	-0.011	32.412	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.051	-0.043	31.450	0.003	0.003	0.000	0.000	0.000	0.000
159	A	185	MET	0	-0.060	-0.024	23.897	0.007	0.007	0.000	0.000	0.000	0.000
160	A	186	GLN	0	-0.018	-0.011	28.043	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	187	PRO	0	-0.001	-0.014	26.636	0.007	0.007	0.000	0.000	0.000	0.000
162	A	188	VAL	0	-0.021	-0.001	21.206	0.005	0.005	0.000	0.000	0.000	0.000
163	A	189	GLN	0	0.000	-0.001	22.633	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	190	THR	0	0.013	0.015	16.824	0.029	0.029	0.000	0.000	0.000	0.000
165	A	191	PRO	0	-0.063	-0.035	14.969	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.023	-0.037	12.184	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	193	GLY	0	0.087	0.064	18.283	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	194	VAL	0	-0.059	-0.029	21.564	0.016	0.016	0.000	0.000	0.000	0.000
169	A	195	VAL	0	0.007	0.016	20.605	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	196	THR	0	-0.033	-0.028	24.010	0.007	0.007	0.000	0.000	0.000	0.000
171	A	197	PHE	0	0.029	-0.007	22.869	0.003	0.003	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.027	0.025	28.013	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	199	GLN	0	0.007	0.005	30.063	0.006	0.006	0.000	0.000	0.000	0.000
174	A	200	ILE	0	0.002	-0.013	30.508	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	201	VAL	0	-0.037	-0.018	34.016	0.004	0.004	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.021	-0.009	37.598	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.036	-0.014	39.379	0.001	0.001	0.000	0.000	0.000	0.000
178	A	204	CYS	0	0.010	-0.009	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	205	THR	0	0.063	0.026	46.082	0.000	0.000	0.000	0.000	0.000	0.000
180	A	206	GLU	-1	-0.826	-0.904	47.313	0.008	0.008	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.755	-0.861	46.199	0.015	0.015	0.000	0.000	0.000	0.000
182	A	208	LEU	0	-0.015	0.004	42.784	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	HIS	0	-0.045	-0.034	45.928	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	210	SER	0	0.017	0.016	49.191	0.000	0.000	0.000	0.000	0.000	0.000
185	A	211	ALA	0	0.005	-0.011	44.917	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	GLN	0	-0.058	-0.022	45.506	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	GLN	0	-0.070	-0.031	47.974	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	TRP	0	0.018	0.037	50.118	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	ASN	0	0.041	0.014	45.842	0.001	0.001	0.000	0.000	0.000	0.000
190	A	216	GLY	0	0.035	0.019	42.690	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	GLN	0	0.007	-0.018	39.342	0.002	0.002	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.078	0.058	43.761	0.002	0.002	0.000	0.000	0.000	0.000
193	A	219	ILE	0	-0.002	-0.007	45.279	0.001	0.001	0.000	0.000	0.000	0.000
194	A	220	LEU	0	-0.008	0.000	39.671	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	GLU	-1	-0.984	-0.996	43.531	0.019	0.019	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.034	-0.016	45.899	0.001	0.001	0.000	0.000	0.000	0.000
197	A	223	LEU	0	0.037	0.038	42.771	0.001	0.001	0.000	0.000	0.000	0.000
198	A	224	ARG	1	0.919	0.969	39.463	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.174	-0.106	44.869	0.001	0.001	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.026	0.020	47.525	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.060	0.013	45.656	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.042	-0.024	44.811	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	ALA	0	-0.046	-0.036	45.210	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.036	0.021	41.753	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	231	GLY	0	-0.003	0.034	41.683	0.003	0.003	0.000	0.000	0.000	0.000
206	A	232	PRO	0	0.003	-0.010	41.668	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	TRP	0	-0.048	-0.042	35.907	0.002	0.002	0.000	0.000	0.000	0.000
208	A	234	LEU	0	0.002	0.018	37.304	0.002	0.002	0.000	0.000	0.000	0.000
209	A	235	ILE	0	-0.011	-0.008	37.173	0.001	0.001	0.000	0.000	0.000	0.000
210	A	236	THR	0	0.047	0.026	37.351	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	237	ASP	-1	-0.831	-0.921	38.834	0.029	0.029	0.000	0.000	0.000	0.000
212	A	238	MET	0	-0.016	-0.009	38.001	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.905	0.949	41.148	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	240	ARG	1	0.818	0.925	44.318	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	241	GLY	0	0.004	0.003	46.443	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	242	GLU	-1	-0.954	-0.969	49.598	0.014	0.014	0.000	0.000	0.000	0.000
217	A	243	THR	0	-0.053	-0.019	49.605	0.001	0.001	0.000	0.000	0.000	0.000
218	A	244	ILE	0	0.049	-0.005	48.113	0.000	0.000	0.000	0.000	0.000	0.000
219	A	245	PHE	0	-0.015	-0.016	50.964	0.000	0.000	0.000	0.000	0.000	0.000
220	A	246	GLU	-1	-0.831	-0.906	53.681	0.010	0.010	0.000	0.000	0.000	0.000
221	A	247	ILE	0	-0.034	0.001	50.602	0.000	0.000	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.856	-0.952	54.779	0.015	0.015	0.000	0.000	0.000	0.000
223	A	249	PRO	0	-0.027	-0.004	56.145	0.000	0.000	0.000	0.000	0.000	0.000
224	A	250	HIS	0	0.010	-0.003	58.252	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	251	LEU	0	-0.051	-0.022	51.622	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	GLN	0	-0.020	-0.006	55.055	0.000	0.000	0.000	0.000	0.000	0.000
227	A	253	GLU	-1	-0.879	-0.939	56.625	0.010	0.010	0.000	0.000	0.000	0.000
228	A	254	ARG	1	0.812	0.901	51.125	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	255	VAL	0	0.018	0.019	52.065	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	ASP	-1	-0.878	-0.938	54.254	0.007	0.007	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.890	0.938	57.054	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	258	GLY	0	0.023	0.013	53.419	0.000	0.000	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.006	-0.007	53.559	0.000	0.000	0.000	0.000	0.000	0.000
234	A	260	GLU	-1	-1.011	-0.995	54.916	0.006	0.006	0.000	0.000	0.000	0.000
235	A	261	THR	0	-0.127	-0.088	55.167	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.974	-0.953	51.007	0.008	0.008	0.000	0.000	0.000	0.000

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