FMO DATABASE

FMODB ID: 94452

Calculation Name: 5MJW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MJW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DJT8

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2118224.182428
FMO2-HF: Nuclear repulsion	2040417.320199
FMO2-HF: Total energy	-77806.86223
FMO2-MP2: Total energy	-78036.68451

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-0.378	1.459	-0.016	-0.831	-0.99	0.005

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.017

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	6	THR	0	0.047	0.004	3.854	-0.641	1.196	-0.016	-0.831	-0.990	0.005
4	A	7	VAL	0	0.053	0.003	6.048	0.445	0.445	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.008	-0.005	9.553	0.194	0.194	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.750	-0.842	6.437	-1.950	-1.950	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.043	-0.013	9.095	0.268	0.268	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.980	0.998	11.268	0.509	0.509	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.894	0.931	9.808	0.957	0.957	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.010	0.001	12.041	0.053	0.053	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.006	0.004	14.064	0.052	0.052	0.000	0.000	0.000	0.000
12	A	15	TYR	0	0.016	-0.009	17.075	0.018	0.018	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.025	-0.003	16.726	0.017	0.017	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.026	-0.004	18.192	0.025	0.025	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.045	-0.016	19.900	0.029	0.029	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.023	0.008	22.541	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.930	0.974	24.273	0.037	0.037	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.046	0.019	26.489	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.020	-0.006	24.109	0.009	0.009	0.000	0.000	0.000	0.000
20	A	23	HIS	0	0.045	0.014	27.952	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.029	0.006	30.447	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.032	0.019	32.502	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	TYR	0	0.071	0.031	32.352	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.862	0.943	29.207	0.100	0.100	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.874	0.930	34.855	0.053	0.053	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.028	0.008	38.091	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.021	0.013	35.081	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.915	-0.968	35.209	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.874	-0.928	39.707	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.009	0.000	42.430	0.003	0.003	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.009	-0.007	38.878	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.004	0.011	42.810	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.820	-0.873	45.190	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.037	-0.026	45.612	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.075	0.049	46.295	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.069	-0.048	48.306	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.076	-0.033	50.929	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.845	0.919	49.310	0.051	0.051	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.013	0.005	51.074	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.035	-0.007	53.841	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.054	0.015	57.088	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.869	-0.921	60.108	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	46	PHE	0	-0.054	-0.014	53.601	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.942	0.966	58.320	0.032	0.032	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.043	-0.040	51.645	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.009	-0.006	55.911	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	PRO	0	0.101	0.030	55.173	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.001	0.032	54.791	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	PHE	0	0.005	-0.009	50.026	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.002	0.010	50.768	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.005	0.009	49.979	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.016	0.018	50.324	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.018	-0.012	46.046	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.011	-0.003	45.661	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	THR	0	0.009	0.005	45.424	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.038	-0.023	45.917	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.039	-0.017	37.794	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.880	-0.952	41.333	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	62	GLN	0	0.026	0.027	41.555	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.048	-0.027	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.039	-0.022	34.777	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.850	-0.903	36.816	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.023	-0.011	35.503	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.095	-0.034	29.695	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	GLN	0	0.035	0.027	28.174	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.041	-0.028	26.807	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.813	-0.931	29.032	-0.113	-0.113	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.029	-0.010	31.371	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.871	-0.944	28.596	-0.163	-0.163	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.906	0.969	32.058	0.112	0.112	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.762	-0.880	35.543	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.845	0.915	29.171	0.160	0.160	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.000	0.004	32.281	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.018	0.019	35.880	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	HIS	0	-0.010	-0.011	37.848	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.001	-0.015	35.927	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.012	-0.006	38.067	0.004	0.004	0.000	0.000	0.000	0.000
78	A	81	CYS	0	-0.018	0.001	40.640	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.025	-0.011	39.214	0.003	0.003	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.042	-0.010	39.964	0.003	0.003	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.866	-0.944	41.914	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.932	-0.951	45.010	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	86	MET	0	-0.051	-0.020	46.106	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	ASN	0	0.038	0.010	45.934	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.050	0.008	42.525	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.085	-0.055	45.337	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.005	0.004	46.921	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.024	0.012	47.055	0.002	0.002	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.882	0.931	41.621	0.084	0.084	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.873	-0.920	48.100	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.821	-0.888	51.270	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.038	-0.014	49.629	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.043	0.011	50.047	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.069	-0.044	51.953	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	TRP	0	-0.011	-0.030	54.590	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.025	-0.005	51.303	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.074	-0.029	55.641	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.053	-0.043	58.979	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.010	-0.014	53.290	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.028	-0.009	58.549	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.837	0.923	60.925	0.036	0.036	0.000	0.000	0.000	0.000
102	A	105	PRO	0	0.001	0.003	63.566	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.100	0.031	64.667	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	SER	0	0.002	-0.004	66.621	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.038	0.000	68.067	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.004	0.020	63.824	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.017	-0.004	67.229	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ASP	-1	-0.938	-0.955	69.804	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.738	-0.828	67.028	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.036	-0.014	65.935	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.054	-0.030	69.976	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.038	-0.020	72.055	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.016	-0.005	73.575	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.105	-0.057	71.720	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.002	0.014	67.154	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.019	-0.024	65.169	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.010	0.019	61.798	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.048	0.018	57.734	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	LEU	0	0.043	0.035	60.620	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	ASN	0	0.009	-0.021	62.869	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.061	-0.053	60.097	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.002	0.000	60.802	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.009	-0.003	63.292	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	HIS	0	-0.076	-0.029	63.682	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.011	0.009	60.095	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	GLY	0	-0.032	0.001	59.965	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.805	0.882	58.249	0.030	0.030	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.048	-0.051	57.675	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.022	0.011	53.185	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.842	0.884	46.712	0.048	0.048	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.011	-0.004	48.514	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	HIS	0	0.057	0.020	52.520	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.009	0.014	55.537	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.004	0.005	49.488	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.036	0.027	52.978	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.019	-0.016	54.133	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.001	-0.014	51.774	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.024	0.009	51.925	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.026	-0.004	53.628	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.006	-0.008	56.816	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.059	-0.036	51.272	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.866	-0.905	52.839	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.056	-0.003	56.595	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.020	-0.013	59.834	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.033	-0.037	62.126	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.950	-0.965	58.619	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.046	0.021	60.452	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.003	-0.005	56.291	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.002	0.017	58.929	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.017	0.009	60.215	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.004	0.000	57.606	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.024	-0.050	61.538	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.881	-0.917	63.891	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.032	0.007	62.976	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.058	-0.037	60.569	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.824	-0.896	64.903	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	160	GLN	0	-0.082	-0.056	68.344	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.001	-0.008	63.651	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.032	-0.007	67.762	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.046	-0.012	69.123	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.029	-0.001	69.379	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.007	-0.004	63.858	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.000	0.007	66.382	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.011	-0.005	60.663	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.026	-0.014	62.239	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.083	0.029	63.254	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.815	-0.897	63.592	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.897	0.951	60.108	0.027	0.027	0.000	0.000	0.000	0.000
169	A	172	VAL	0	0.011	0.018	59.003	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.826	0.886	58.662	0.023	0.023	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.841	0.914	57.202	0.029	0.029	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.811	-0.890	55.038	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.010	-0.009	54.054	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.876	-0.919	54.598	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.056	-0.021	50.798	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.043	-0.053	47.262	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.953	0.980	49.199	0.034	0.034	0.000	0.000	0.000	0.000
178	A	181	SER	0	0.073	0.059	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.036	-0.045	46.337	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.028	0.027	44.108	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.882	-0.934	44.954	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.833	0.907	44.504	0.037	0.037	0.000	0.000	0.000	0.000
183	A	186	ILE	0	-0.037	-0.016	39.873	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.044	0.018	40.261	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	188	GLN	0	-0.005	0.004	40.933	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.011	-0.005	38.299	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.860	0.911	36.273	0.069	0.069	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.003	0.008	36.085	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.014	0.019	36.885	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.051	-0.033	30.829	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.812	0.903	31.934	0.076	0.076	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.950	-0.996	32.958	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.048	-0.010	28.885	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.084	-0.034	26.555	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.880	-0.915	27.989	-0.090	-0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)