FMO DATABASE

FMODB ID: 17JMZ

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	OptAll
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	-3017111.347303
FMO2-HF: Nuclear repulsion	2923691.41995
FMO2-HF: Total energy	-93419.927354
FMO2-MP2: Total energy	-93692.685874

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.
-1.77	0.489	0.028	-1.065	-1.22	0.001

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 : 0.010 / q_NPA : -0.008

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	-0.027	0.001	3.126	-0.440	1.806	0.029	-1.062	-1.212	0.001
4	A	30	PHE	0	0.023	0.005	5.322	-0.752	-0.739	-0.001	-0.003	-0.008	0.000
5	A	31	PRO	0	0.039	0.036	9.139	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	32	PRO	0	0.010	0.004	9.690	0.033	0.033	0.000	0.000	0.000	0.000
7	A	33	GLY	0	0.060	0.043	12.805	0.019	0.019	0.000	0.000	0.000	0.000
8	A	34	LEU	0	0.002	0.008	13.199	0.014	0.014	0.000	0.000	0.000	0.000
9	A	35	HIS	0	-0.054	-0.044	12.975	0.065	0.065	0.000	0.000	0.000	0.000
10	A	36	ALA	0	0.004	0.016	15.378	0.007	0.007	0.000	0.000	0.000	0.000
11	A	37	ILE	0	0.035	0.030	18.370	0.005	0.005	0.000	0.000	0.000	0.000
12	A	38	TYR	0	-0.017	-0.036	16.509	0.021	0.021	0.000	0.000	0.000	0.000
13	A	39	GLY	0	-0.015	-0.007	19.364	0.010	0.010	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.726	-0.824	21.017	0.053	0.053	0.000	0.000	0.000	0.000
15	A	41	CYS	0	-0.052	-0.020	22.039	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	42	ARG	1	0.898	0.952	17.798	-0.228	-0.228	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.742	0.841	24.017	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	44	LEU	0	-0.052	-0.019	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	45	TYR	0	-0.038	-0.037	26.480	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	46	PRO	0	0.015	0.022	25.933	0.012	0.012	0.000	0.000	0.000	0.000
21	A	47	ASP	-1	-0.931	-0.973	26.112	0.109	0.109	0.000	0.000	0.000	0.000
22	A	48	GLN	0	-0.074	-0.047	25.564	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	49	PRO	0	0.019	0.015	20.907	0.003	0.003	0.000	0.000	0.000	0.000
24	A	50	ASN	0	-0.051	-0.026	18.775	0.051	0.051	0.000	0.000	0.000	0.000
25	A	51	PRO	0	0.007	0.027	20.081	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.006	0.004	21.336	0.009	0.009	0.000	0.000	0.000	0.000
27	A	53	GLN	0	-0.025	-0.030	16.147	0.006	0.006	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.003	0.007	20.039	0.002	0.002	0.000	0.000	0.000	0.000
29	A	55	THR	0	-0.019	-0.036	15.226	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	56	ALA	0	0.071	0.052	17.357	0.003	0.003	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.029	-0.016	15.957	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	58	VAL	0	-0.022	-0.008	15.296	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.856	0.934	12.747	0.178	0.178	0.000	0.000	0.000	0.000
34	A	60	TYR	0	0.062	0.036	15.686	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	61	TRP	0	0.001	-0.028	9.214	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.112	-0.056	11.024	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	63	GLY	0	-0.013	-0.003	15.290	0.019	0.019	0.000	0.000	0.000	0.000
38	A	64	GLY	0	-0.039	-0.006	18.298	0.023	0.023	0.000	0.000	0.000	0.000
39	A	65	PRO	0	-0.026	-0.029	19.914	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	66	ASP	-1	-0.830	-0.911	20.775	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	67	PRO	0	-0.005	0.003	19.897	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	68	LEU	0	-0.045	-0.002	19.981	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	69	ASP	-1	-0.742	-0.843	13.724	-0.251	-0.251	0.000	0.000	0.000	0.000
44	A	70	TYR	0	-0.051	-0.035	11.483	0.035	0.035	0.000	0.000	0.000	0.000
45	A	71	VAL	0	0.045	0.026	18.266	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	72	SER	0	-0.019	0.006	19.988	0.008	0.008	0.000	0.000	0.000	0.000
47	A	73	MET	0	-0.052	-0.015	22.082	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	74	TYR	0	0.001	-0.003	22.066	0.018	0.018	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.824	0.893	27.510	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	76	ASN	0	0.041	0.020	30.977	0.004	0.004	0.000	0.000	0.000	0.000
51	A	77	VAL	0	0.013	-0.010	33.247	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	78	GLY	0	-0.014	0.018	36.421	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	79	SER	0	-0.017	-0.028	38.440	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	PRO	0	0.048	0.029	41.425	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	81	SER	0	-0.056	-0.038	44.639	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	82	ALA	0	-0.021	-0.008	43.645	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	83	ASN	0	-0.056	-0.029	45.599	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	84	ILE	0	0.048	0.044	39.467	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	85	PRO	0	0.024	0.015	40.672	0.003	0.003	0.000	0.000	0.000	0.000
60	A	86	GLU	-1	-0.775	-0.864	35.836	0.047	0.047	0.000	0.000	0.000	0.000
61	A	87	HIS	0	-0.042	-0.027	34.341	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	88	TRP	0	-0.043	-0.029	30.916	0.008	0.008	0.000	0.000	0.000	0.000
63	A	89	HIS	0	-0.012	0.007	28.643	0.001	0.001	0.000	0.000	0.000	0.000
64	A	90	TYR	0	-0.028	-0.042	26.718	0.009	0.009	0.000	0.000	0.000	0.000
65	A	91	ILE	0	0.032	0.000	22.942	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	92	SER	0	-0.019	-0.031	22.465	0.008	0.008	0.000	0.000	0.000	0.000
67	A	93	PHE	0	-0.052	-0.033	17.352	0.015	0.015	0.000	0.000	0.000	0.000
68	A	94	GLY	0	-0.004	-0.029	18.183	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	95	LEU	0	0.012	0.031	19.170	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.028	-0.023	19.735	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	97	ASP	-1	-0.796	-0.907	15.495	-0.240	-0.240	0.000	0.000	0.000	0.000
72	A	98	LEU	0	-0.071	-0.044	13.823	0.023	0.023	0.000	0.000	0.000	0.000
73	A	99	TYR	0	-0.077	-0.086	9.484	0.014	0.014	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.014	0.005	11.323	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.874	-0.927	9.798	-0.724	-0.724	0.000	0.000	0.000	0.000
76	A	102	ASN	0	0.009	-0.002	12.685	0.022	0.022	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.769	0.883	7.199	0.968	0.968	0.000	0.000	0.000	0.000
78	A	104	VAL	0	-0.058	-0.032	14.246	0.008	0.008	0.000	0.000	0.000	0.000
79	A	105	HIS	0	0.010	0.013	17.301	0.024	0.024	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.947	-0.969	18.470	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	107	PHE	0	-0.015	-0.007	17.574	0.020	0.020	0.000	0.000	0.000	0.000
82	A	108	THR	0	0.007	0.000	19.651	0.004	0.004	0.000	0.000	0.000	0.000
83	A	109	GLY	0	-0.041	-0.018	21.149	0.013	0.013	0.000	0.000	0.000	0.000
84	A	110	THR	0	-0.029	-0.047	20.760	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	111	ASP	-1	-0.913	-0.927	22.525	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.004	0.016	25.353	0.005	0.005	0.000	0.000	0.000	0.000
87	A	113	PRO	0	-0.015	-0.002	25.009	0.005	0.005	0.000	0.000	0.000	0.000
88	A	114	SER	0	0.013	0.011	19.404	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.009	0.002	21.419	0.005	0.005	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.025	0.005	22.119	0.007	0.007	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.001	-0.005	24.264	0.008	0.008	0.000	0.000	0.000	0.000
92	A	118	PHE	0	-0.080	-0.034	25.355	0.010	0.010	0.000	0.000	0.000	0.000
93	A	119	GLU	-1	-0.665	-0.777	20.663	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	120	LEU	0	0.016	0.011	24.829	0.005	0.005	0.000	0.000	0.000	0.000
95	A	121	THR	0	-0.038	-0.059	26.390	0.005	0.005	0.000	0.000	0.000	0.000
96	A	122	PHE	0	0.006	0.001	28.868	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.810	0.888	31.333	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	124	LEU	0	0.000	0.025	33.747	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	125	LYS	1	0.818	0.882	35.579	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	126	ARG	1	0.768	0.881	35.543	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	127	GLU	-1	-0.809	-0.897	37.676	0.016	0.016	0.000	0.000	0.000	0.000
102	A	128	THR	0	-0.053	-0.038	39.063	0.002	0.002	0.000	0.000	0.000	0.000
103	A	129	GLY	0	-0.001	-0.004	39.197	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.773	-0.860	34.667	0.028	0.028	0.000	0.000	0.000	0.000
105	A	131	SER	0	-0.003	-0.016	33.248	0.001	0.001	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.027	-0.014	28.750	0.006	0.006	0.000	0.000	0.000	0.000
107	A	133	PRO	0	0.051	0.030	27.403	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	134	PRO	0	-0.009	0.020	29.079	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	THR	0	0.054	-0.004	25.912	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	136	TRP	0	0.051	0.028	27.783	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	137	PRO	0	0.029	0.017	29.492	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.011	0.006	24.497	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	139	GLU	-1	-0.787	-0.855	26.387	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.011	0.003	28.039	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	141	MET	0	-0.034	-0.009	26.176	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	142	GLN	0	0.027	0.011	21.114	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	143	GLY	0	0.007	-0.002	26.120	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.001	-0.008	29.587	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.021	0.011	24.584	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	146	ARG	1	0.722	0.806	25.312	0.052	0.052	0.000	0.000	0.000	0.000
121	A	147	TYR	0	-0.031	-0.014	27.496	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	148	VAL	0	0.005	0.033	27.171	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	149	PHE	0	0.010	-0.014	20.652	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	150	GLN	0	-0.065	-0.026	26.257	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	151	SER	0	-0.085	-0.049	28.840	0.004	0.004	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.940	-0.962	27.432	-0.094	-0.094	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.057	-0.024	29.582	0.005	0.005	0.000	0.000	0.000	0.000
128	A	154	THR	0	-0.006	0.001	28.679	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	155	PHE	0	-0.011	-0.004	30.866	0.002	0.002	0.000	0.000	0.000	0.000
130	A	156	CYS	0	-0.051	-0.040	32.423	0.000	0.000	0.000	0.000	0.000	0.000
131	A	157	SER	0	-0.050	-0.055	34.791	0.001	0.001	0.000	0.000	0.000	0.000
132	A	158	GLY	0	0.001	-0.015	36.456	0.000	0.000	0.000	0.000	0.000	0.000
133	A	159	ASP	-1	-0.835	-0.903	36.274	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	160	HIS	0	-0.011	-0.015	39.004	0.002	0.002	0.000	0.000	0.000	0.000
135	A	161	VAL	0	0.015	0.005	35.275	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	162	SER	0	-0.001	-0.004	38.672	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	TRP	0	-0.036	-0.034	32.331	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	164	HIS	0	-0.037	-0.024	39.214	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	165	SER	0	0.029	0.019	39.039	0.000	0.000	0.000	0.000	0.000	0.000
140	A	166	PRO	0	-0.014	0.015	40.032	0.000	0.000	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.028	-0.016	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	168	ASP	-1	-0.820	-0.888	35.213	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	169	ASN	0	-0.116	-0.057	34.596	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	170	SER	0	-0.074	-0.057	38.522	0.000	0.000	0.000	0.000	0.000	0.000
145	A	171	GLU	-1	-0.924	-0.982	41.383	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	172	SER	0	-0.053	-0.031	42.320	0.000	0.000	0.000	0.000	0.000	0.000
147	A	173	ARG	1	0.804	0.868	44.284	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	ILE	0	-0.023	-0.016	40.356	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	175	GLN	0	-0.018	-0.026	41.451	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	176	HIS	0	0.011	0.024	40.421	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	177	MET	0	-0.012	0.004	34.584	0.003	0.003	0.000	0.000	0.000	0.000
152	A	178	LEU	0	0.013	0.014	38.984	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	179	LEU	0	0.002	0.009	33.207	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.010	-0.011	35.186	0.000	0.000	0.000	0.000	0.000	0.000
155	A	181	GLU	-1	-0.778	-0.848	33.266	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	182	ASP	-1	-0.710	-0.818	30.694	0.028	0.028	0.000	0.000	0.000	0.000
157	A	183	PRO	0	-0.056	-0.005	32.708	0.001	0.001	0.000	0.000	0.000	0.000
158	A	184	GLN	0	-0.022	-0.015	31.824	0.004	0.004	0.000	0.000	0.000	0.000
159	A	185	MET	0	-0.047	-0.004	24.169	0.008	0.008	0.000	0.000	0.000	0.000
160	A	186	GLN	0	-0.003	-0.001	28.626	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	187	PRO	0	0.001	-0.008	27.223	0.001	0.001	0.000	0.000	0.000	0.000
162	A	188	VAL	0	-0.010	-0.001	21.503	0.007	0.007	0.000	0.000	0.000	0.000
163	A	189	GLN	0	-0.011	-0.014	22.918	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	190	THR	0	0.027	-0.006	17.275	0.019	0.019	0.000	0.000	0.000	0.000
165	A	191	PRO	0	-0.051	-0.019	14.998	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	192	PHE	0	-0.007	-0.006	12.166	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	193	GLY	0	0.077	0.058	18.270	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	194	VAL	0	-0.044	-0.031	21.601	0.012	0.012	0.000	0.000	0.000	0.000
169	A	195	VAL	0	0.004	0.011	20.507	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	196	THR	0	-0.028	-0.034	23.922	0.010	0.010	0.000	0.000	0.000	0.000
171	A	197	PHE	0	0.042	-0.001	23.201	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.020	0.022	28.324	0.003	0.003	0.000	0.000	0.000	0.000
173	A	199	GLN	0	-0.024	-0.015	30.586	0.002	0.002	0.000	0.000	0.000	0.000
174	A	200	ILE	0	0.026	-0.006	30.437	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	201	VAL	0	-0.033	-0.016	34.094	0.004	0.004	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.007	-0.003	37.773	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.038	-0.020	39.407	0.002	0.002	0.000	0.000	0.000	0.000
178	A	204	CYS	0	0.002	0.000	43.046	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	205	THR	0	0.005	-0.029	46.039	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	206	GLU	-1	-0.785	-0.871	47.512	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	207	GLU	-1	-0.750	-0.854	46.285	0.000	0.000	0.000	0.000	0.000	0.000
182	A	208	LEU	0	-0.007	0.009	42.947	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	HIS	0	-0.062	-0.044	45.860	0.000	0.000	0.000	0.000	0.000	0.000
184	A	210	SER	0	0.054	0.024	49.217	0.000	0.000	0.000	0.000	0.000	0.000
185	A	211	ALA	0	0.007	-0.013	45.032	0.000	0.000	0.000	0.000	0.000	0.000
186	A	212	GLN	0	-0.070	-0.030	44.730	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	GLN	0	-0.068	-0.033	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	TRP	0	-0.019	0.016	50.263	0.001	0.001	0.000	0.000	0.000	0.000
189	A	215	ASN	0	-0.021	-0.003	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	216	GLY	0	0.066	0.027	42.972	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	GLN	0	-0.005	-0.023	39.251	0.003	0.003	0.000	0.000	0.000	0.000
192	A	218	GLY	0	0.036	0.021	43.867	0.002	0.002	0.000	0.000	0.000	0.000
193	A	219	ILE	0	-0.006	-0.007	45.753	0.002	0.002	0.000	0.000	0.000	0.000
194	A	220	LEU	0	0.004	-0.004	40.120	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	GLU	-1	-0.920	-0.948	43.872	0.003	0.003	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.034	-0.011	46.527	0.002	0.002	0.000	0.000	0.000	0.000
197	A	223	LEU	0	0.036	0.019	43.091	0.001	0.001	0.000	0.000	0.000	0.000
198	A	224	ARG	1	0.881	0.950	39.073	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	225	THR	0	-0.123	-0.064	45.012	0.001	0.001	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.021	0.014	47.515	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	PRO	0	0.040	0.008	45.765	0.000	0.000	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.042	-0.028	45.033	0.001	0.001	0.000	0.000	0.000	0.000
203	A	229	ALA	0	-0.015	-0.017	45.319	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.032	0.024	41.889	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	231	GLY	0	-0.003	0.029	41.849	0.002	0.002	0.000	0.000	0.000	0.000
206	A	232	PRO	0	0.007	-0.015	42.038	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	233	TRP	0	-0.047	-0.036	36.498	0.001	0.001	0.000	0.000	0.000	0.000
208	A	234	LEU	0	0.010	0.017	37.489	0.001	0.001	0.000	0.000	0.000	0.000
209	A	235	ILE	0	-0.019	-0.005	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	236	THR	0	0.045	0.028	37.375	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	237	ASP	-1	-0.786	-0.896	38.915	0.015	0.015	0.000	0.000	0.000	0.000
212	A	238	MET	0	-0.006	0.004	37.953	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.850	0.934	40.900	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	240	ARG	1	0.796	0.897	44.308	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	241	GLY	0	0.028	0.026	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	242	GLU	-1	-0.931	-0.956	49.758	0.004	0.004	0.000	0.000	0.000	0.000
217	A	243	THR	0	-0.024	-0.041	49.446	0.000	0.000	0.000	0.000	0.000	0.000
218	A	244	ILE	0	0.009	-0.023	48.347	0.001	0.001	0.000	0.000	0.000	0.000
219	A	245	PHE	0	0.000	0.002	51.041	0.001	0.001	0.000	0.000	0.000	0.000
220	A	246	GLU	-1	-0.814	-0.860	53.467	0.000	0.000	0.000	0.000	0.000	0.000
221	A	247	ILE	0	-0.066	-0.024	50.330	0.001	0.001	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.853	-0.943	54.677	0.004	0.004	0.000	0.000	0.000	0.000
223	A	249	PRO	0	0.004	0.013	56.096	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	250	HIS	0	-0.021	-0.016	58.505	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	251	LEU	0	-0.026	-0.018	51.721	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	GLN	0	-0.025	-0.021	54.789	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	253	GLU	-1	-0.855	-0.915	56.672	0.000	0.000	0.000	0.000	0.000	0.000
228	A	254	ARG	1	0.800	0.897	50.393	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	255	VAL	0	0.023	0.025	52.095	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	ASP	-1	-0.895	-0.932	54.361	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	257	LYS	1	0.840	0.894	57.743	0.000	0.000	0.000	0.000	0.000	0.000
232	A	258	GLY	0	0.013	0.012	53.613	0.000	0.000	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.003	-0.012	53.609	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	260	GLU	-1	-0.996	-0.985	55.054	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	261	THR	0	-0.107	-0.056	55.192	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	ASP	-1	-0.937	-0.958	50.516	-0.010	-0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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