FMO DATABASE

FMODB ID: GQKV1

Calculation Name: 1JSX-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JSX

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6U5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2246488.435373
FMO2-HF: Nuclear repulsion	2169365.262719
FMO2-HF: Total energy	-77123.172655
FMO2-MP2: Total energy	-77349.992614

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:1:MET )

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

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.
-13.766	-9.57	5.115	-3.935	-5.377	0.009

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.014

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	3	ASN	0	0.016	0.009	2.563	-4.330	0.053	0.480	-2.213	-2.650	-0.005
4	A	4	LYS	1	0.941	0.989	2.280	-9.547	-9.734	4.635	-1.722	-2.727	0.014
5	A	5	LEU	0	0.077	0.039	4.881	-0.471	-0.471	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.033	0.025	7.408	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.001	-0.016	8.494	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.047	-0.012	10.004	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.022	-0.014	11.536	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.897	0.942	12.120	-0.317	-0.317	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.874	-0.930	13.939	0.527	0.527	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.036	0.000	16.464	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.030	0.011	18.702	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.071	-0.037	18.845	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.053	-0.014	19.247	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.051	-0.003	15.150	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.000	0.022	18.217	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.838	-0.942	16.328	0.321	0.321	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.028	-0.008	15.808	0.064	0.064	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.090	0.040	16.557	0.059	0.059	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.962	0.990	9.651	-0.908	-0.908	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.002	-0.011	11.979	0.230	0.230	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.003	0.001	12.456	0.096	0.096	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.038	0.023	11.749	0.104	0.104	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.081	-0.049	7.081	0.381	0.381	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.052	0.029	8.517	0.356	0.356	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.008	-0.014	10.418	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.013	-0.007	5.596	0.087	0.087	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.073	-0.040	5.044	0.058	0.058	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.004	0.014	7.175	-0.418	-0.418	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.010	-0.006	9.835	-0.172	-0.172	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.054	-0.029	5.742	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.937	0.972	7.962	-0.176	-0.176	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.070	-0.021	10.219	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.046	-0.023	10.162	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	36	NME	0	0.016	0.021	12.351	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	47	ACE	0	0.008	-0.007	10.062	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.930	-0.971	8.756	0.021	0.021	0.000	0.000	0.000	0.000
39	A	49	MET	0	0.008	-0.003	10.047	0.088	0.088	0.000	0.000	0.000	0.000
40	A	50	LEU	0	0.014	0.018	7.599	0.046	0.046	0.000	0.000	0.000	0.000
41	A	51	VAL	0	0.017	-0.003	7.686	0.084	0.084	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.961	0.980	10.219	-0.209	-0.209	0.000	0.000	0.000	0.000
43	A	53	HIS	0	0.042	0.030	13.452	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	54	ILE	0	-0.023	0.000	10.838	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.024	0.009	13.928	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	56	ASP	-1	-0.862	-0.936	15.543	0.192	0.192	0.000	0.000	0.000	0.000
47	A	57	SER	0	-0.055	-0.055	17.429	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	58	ILE	0	0.010	0.005	15.182	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.021	-0.008	19.123	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.009	-0.011	21.428	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	61	ALA	0	0.040	0.023	22.133	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	62	PRO	0	-0.039	-0.016	23.668	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	63	TYR	0	-0.009	-0.003	26.366	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.054	0.006	25.530	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	65	GLN	0	0.008	0.001	29.550	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	66	GLY	0	0.014	-0.001	33.009	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.970	-0.989	31.806	0.112	0.112	0.000	0.000	0.000	0.000
58	A	68	ARG	1	0.866	0.959	31.553	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	69	PHE	0	0.002	0.001	28.163	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.002	0.010	28.645	0.003	0.003	0.000	0.000	0.000	0.000
61	A	71	ASP	-1	-0.811	-0.894	22.686	0.192	0.192	0.000	0.000	0.000	0.000
62	A	72	VAL	0	0.041	0.013	26.339	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	73	GLY	0	-0.040	-0.010	26.048	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.010	-0.025	21.745	0.012	0.012	0.000	0.000	0.000	0.000
65	A	75	GLY	0	0.016	0.000	20.548	0.022	0.022	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.087	-0.068	15.516	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	77	GLY	0	0.050	0.025	16.715	0.052	0.052	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.070	0.007	14.228	0.045	0.045	0.000	0.000	0.000	0.000
69	A	79	PRO	0	0.049	0.001	18.486	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.068	0.019	19.606	0.027	0.027	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.018	-0.005	16.125	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	PRO	0	-0.026	-0.014	14.959	0.012	0.012	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.015	0.010	17.262	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.043	-0.017	20.072	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	85	ILE	0	-0.026	-0.005	15.662	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.031	-0.028	18.602	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.760	0.870	21.158	-0.187	-0.187	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.009	-0.021	22.964	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.846	-0.903	25.334	0.159	0.159	0.000	0.000	0.000	0.000
80	A	90	ALA	0	0.005	0.022	27.405	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	91	HIS	0	-0.003	-0.014	27.444	0.016	0.016	0.000	0.000	0.000	0.000
82	A	92	PHE	0	-0.018	-0.013	24.853	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	93	THR	0	-0.002	0.008	26.409	0.005	0.005	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.046	-0.026	21.479	0.006	0.006	0.000	0.000	0.000	0.000
85	A	95	LEU	0	0.064	0.040	25.435	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	96	ASP	-1	-0.766	-0.879	24.069	0.106	0.106	0.000	0.000	0.000	0.000
87	A	97	SER	0	0.051	0.032	26.602	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	98	LEU	0	-0.049	-0.027	24.980	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	99	GLY	0	0.086	0.045	25.237	0.009	0.009	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.881	0.929	19.992	0.005	0.005	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.903	0.953	20.480	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	102	VAL	0	0.073	0.054	21.186	0.017	0.017	0.000	0.000	0.000	0.000
93	A	103	ARG	1	0.917	0.952	22.760	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	104	PHE	0	-0.020	0.003	13.326	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	105	LEU	0	0.044	0.015	18.642	0.022	0.022	0.000	0.000	0.000	0.000
96	A	106	ARG	1	0.984	0.992	20.135	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	107	GLN	0	-0.043	-0.009	17.402	0.016	0.016	0.000	0.000	0.000	0.000
98	A	108	VAL	0	0.009	0.005	15.133	0.015	0.015	0.000	0.000	0.000	0.000
99	A	109	GLN	0	0.015	0.007	17.364	0.012	0.012	0.000	0.000	0.000	0.000
100	A	110	HIS	0	-0.037	-0.007	20.358	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.947	-0.991	15.234	0.189	0.189	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.114	-0.060	14.039	0.027	0.027	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.943	0.976	17.579	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.025	-0.001	18.637	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.937	-0.978	22.140	0.129	0.129	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.026	0.001	23.842	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	117	ILE	0	-0.011	-0.007	21.366	0.004	0.004	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.911	-0.967	25.397	0.088	0.088	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.070	-0.029	23.464	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	120	VAL	0	0.039	0.020	25.767	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	121	GLN	0	-0.088	-0.059	28.082	0.002	0.002	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.056	0.004	29.454	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.880	0.941	31.012	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	124	VAL	0	0.043	0.004	32.498	0.001	0.001	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.876	-0.931	34.260	0.051	0.051	0.000	0.000	0.000	0.000
116	A	126	GLU	-1	-1.052	-0.999	35.565	0.041	0.041	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.046	-0.026	33.062	0.002	0.002	0.000	0.000	0.000	0.000
118	A	128	PRO	0	0.020	0.001	35.858	0.000	0.000	0.000	0.000	0.000	0.000
119	A	129	SER	0	0.030	-0.002	36.960	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.928	-0.926	37.905	0.048	0.048	0.000	0.000	0.000	0.000
121	A	131	PRO	0	-0.078	-0.034	37.662	0.000	0.000	0.000	0.000	0.000	0.000
122	A	132	PRO	0	0.078	0.032	37.677	0.006	0.006	0.000	0.000	0.000	0.000
123	A	133	PHE	0	-0.003	-0.001	31.974	0.004	0.004	0.000	0.000	0.000	0.000
124	A	134	ASP	-1	-0.781	-0.891	33.796	0.090	0.090	0.000	0.000	0.000	0.000
125	A	135	GLY	0	-0.030	-0.032	31.745	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	136	VAL	0	0.002	0.016	30.753	0.006	0.006	0.000	0.000	0.000	0.000
127	A	137	ILE	0	-0.020	-0.003	24.558	0.001	0.001	0.000	0.000	0.000	0.000
128	A	138	SER	0	0.026	-0.020	25.612	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.950	0.983	20.217	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.095	-0.054	24.370	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	141	PHE	0	-0.001	0.008	26.132	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	142	ALA	0	-0.018	-0.002	28.478	0.005	0.005	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.048	-0.038	30.315	0.001	0.001	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.005	-0.017	31.455	0.003	0.003	0.000	0.000	0.000	0.000
135	A	145	ASN	0	0.003	-0.008	33.606	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	ASP	-1	-0.842	-0.907	33.160	0.050	0.050	0.000	0.000	0.000	0.000
137	A	147	MET	0	-0.042	-0.026	30.333	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	VAL	0	-0.001	0.005	33.038	0.001	0.001	0.000	0.000	0.000	0.000
139	A	149	SER	0	0.015	0.003	36.158	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	150	TRP	0	-0.065	-0.027	34.215	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	151	CYS	0	-0.060	-0.029	32.528	0.003	0.003	0.000	0.000	0.000	0.000
142	A	152	HIS	0	-0.010	-0.020	35.327	0.001	0.001	0.000	0.000	0.000	0.000
143	A	153	HIS	0	0.030	0.021	36.277	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.054	-0.019	33.063	0.002	0.002	0.000	0.000	0.000	0.000
145	A	155	PRO	0	-0.039	-0.018	35.647	0.003	0.003	0.000	0.000	0.000	0.000
146	A	156	GLY	0	0.063	0.020	37.580	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	157	GLU	-1	-0.915	-0.956	40.355	0.050	0.050	0.000	0.000	0.000	0.000
148	A	158	GLN	0	0.013	-0.022	41.214	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	159	GLY	0	-0.007	0.023	37.230	0.004	0.004	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.790	0.863	34.237	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	161	PHE	0	0.023	0.027	32.796	0.006	0.006	0.000	0.000	0.000	0.000
152	A	162	TYR	0	0.033	0.004	28.412	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.041	0.009	27.778	0.005	0.005	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.055	-0.012	21.840	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.878	0.940	25.517	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	166	GLY	0	0.003	0.003	25.248	0.009	0.009	0.000	0.000	0.000	0.000
157	A	167	GLN	0	0.011	0.008	26.057	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	MET	0	-0.004	-0.011	29.388	0.005	0.005	0.000	0.000	0.000	0.000
159	A	169	PRO	0	-0.013	0.003	31.210	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.921	-0.982	33.235	0.046	0.046	0.000	0.000	0.000	0.000
161	A	171	ASP	-1	-0.868	-0.931	36.362	0.038	0.038	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.811	-0.926	31.530	0.068	0.068	0.000	0.000	0.000	0.000
163	A	173	ILE	0	-0.035	-0.014	35.242	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	ALA	0	-0.004	0.007	37.762	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.056	-0.020	38.277	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	176	LEU	0	-0.032	0.004	36.891	0.001	0.001	0.000	0.000	0.000	0.000
167	A	177	PRO	0	-0.025	-0.005	40.058	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.912	-0.948	43.200	0.041	0.041	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.829	-0.916	44.550	0.041	0.041	0.000	0.000	0.000	0.000
170	A	180	TYR	0	-0.066	-0.035	39.889	0.004	0.004	0.000	0.000	0.000	0.000
171	A	181	GLN	0	-0.025	-0.015	41.143	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	VAL	0	-0.007	-0.016	36.352	0.004	0.004	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.818	-0.884	37.647	0.075	0.075	0.000	0.000	0.000	0.000
174	A	184	SER	0	-0.053	-0.040	35.198	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	VAL	0	0.036	0.013	32.484	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	VAL	0	-0.018	0.002	29.299	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	187	LYS	1	0.978	0.996	29.435	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.033	-0.023	24.394	0.003	0.003	0.000	0.000	0.000	0.000
179	A	189	GLN	0	-0.047	-0.034	25.644	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	190	VAL	0	0.030	0.016	20.324	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	191	PRO	0	0.003	0.011	18.979	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	192	ALA	0	0.058	0.012	18.277	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	193	LEU	0	-0.091	-0.019	15.647	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	194	ASP	-1	-0.873	-0.970	20.367	0.054	0.054	0.000	0.000	0.000	0.000
185	A	195	GLY	0	-0.075	-0.026	21.184	0.010	0.010	0.000	0.000	0.000	0.000
186	A	196	GLU	-1	-0.848	-0.920	22.057	0.079	0.079	0.000	0.000	0.000	0.000
187	A	197	ARG	1	0.799	0.898	19.726	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	198	HIS	0	0.008	0.010	25.431	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	199	LEU	0	-0.016	0.003	26.499	0.004	0.004	0.000	0.000	0.000	0.000
190	A	200	VAL	0	0.017	0.002	28.675	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	201	VAL	0	-0.018	-0.001	31.459	0.006	0.006	0.000	0.000	0.000	0.000
192	A	202	ILE	0	0.015	0.002	33.725	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	203	LYS	1	0.843	0.955	36.421	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.058	0.032	39.216	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	205	ASN	0	-0.047	-0.023	42.049	0.003	0.003	0.000	0.000	0.000	0.000
196	A	206	LYS	1	0.823	0.896	44.606	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	207	ILE	-1	-0.903	-0.938	47.804	0.037	0.037	0.000	0.000	0.000	0.000

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