FMO DATABASE

FMODB ID: J3MV9

Calculation Name: 4RL9-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL9

Chain ID: A

ChEMBL ID:

UniProt ID: A6XB80

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2058812.572303
FMO2-HF: Nuclear repulsion	1980937.679356
FMO2-HF: Total energy	-77874.892947
FMO2-MP2: Total energy	-78105.291893

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:16:ACE )

Summations of interaction energy for fragment #1(A:16:ACE )

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.
0.53	1.745	-0.002	-0.584	-0.629	-0.001

Interaction energy analysis for fragmet #1(A:16:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.009

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	18	PRO	0	-0.016	0.023	3.884	0.464	1.547	-0.005	-0.523	-0.555	-0.001
4	A	19	VAL	0	-0.007	0.005	6.743	0.047	0.047	0.000	0.000	0.000	0.000
5	A	20	GLY	0	0.024	-0.001	9.708	0.088	0.088	0.000	0.000	0.000	0.000
6	A	21	ALA	0	-0.033	-0.016	11.636	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	22	ARG	1	0.812	0.894	14.257	0.103	0.103	0.000	0.000	0.000	0.000
8	A	23	ALA	0	0.011	0.024	17.514	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	24	GLU	-1	-0.799	-0.880	19.339	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	25	VAL	0	0.050	0.013	22.783	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	26	GLY	0	-0.002	-0.019	26.122	0.004	0.004	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.040	0.030	27.711	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	28	THR	0	0.039	0.043	24.493	0.004	0.004	0.000	0.000	0.000	0.000
14	A	29	GLY	0	0.049	0.027	25.962	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	30	TYR	0	-0.042	-0.034	24.795	0.001	0.001	0.000	0.000	0.000	0.000
16	A	31	GLY	0	0.026	0.018	21.603	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	32	GLY	0	-0.026	-0.013	18.643	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	33	ALA	0	-0.007	0.004	14.407	0.005	0.005	0.000	0.000	0.000	0.000
19	A	34	LEU	0	-0.007	-0.001	9.485	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	35	LEU	0	0.025	0.017	10.369	0.077	0.077	0.000	0.000	0.000	0.000
21	A	36	TRP	0	-0.012	0.000	3.797	0.142	0.274	0.003	-0.061	-0.074	0.000
22	A	37	GLN	0	0.002	-0.019	7.545	0.063	0.063	0.000	0.000	0.000	0.000
23	A	38	ALA	0	-0.016	0.012	7.615	0.066	0.066	0.000	0.000	0.000	0.000
24	A	39	ASN	0	0.028	-0.002	8.567	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	40	PRO	0	0.000	-0.010	11.983	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	41	TYR	0	-0.020	-0.001	15.138	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	42	VAL	0	-0.012	0.022	11.126	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	43	GLY	0	0.014	0.002	10.084	0.052	0.052	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.030	-0.014	7.499	0.037	0.037	0.000	0.000	0.000	0.000
30	A	45	ALA	0	0.060	0.036	10.429	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	46	LEU	0	-0.011	-0.001	10.549	0.035	0.035	0.000	0.000	0.000	0.000
32	A	47	GLY	0	0.003	-0.008	12.488	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	48	TYR	0	-0.040	-0.028	15.841	0.013	0.013	0.000	0.000	0.000	0.000
34	A	49	ASN	0	-0.133	-0.082	19.029	0.005	0.005	0.000	0.000	0.000	0.000
35	A	50	GLY	0	0.072	0.019	22.499	0.006	0.006	0.000	0.000	0.000	0.000
36	A	51	GLY	0	-0.019	-0.013	25.555	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	52	ASP	-1	-0.863	-0.927	29.025	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	53	ILE	0	-0.101	-0.035	30.523	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	54	SER	0	0.058	0.024	34.585	0.002	0.002	0.000	0.000	0.000	0.000
40	A	55	TRP	0	-0.105	-0.050	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	56	THR	0	-0.002	0.007	40.492	0.001	0.001	0.000	0.000	0.000	0.000
42	A	57	ASP	-1	-0.961	-0.985	43.889	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	58	NME	0	-0.043	-0.015	46.601	0.002	0.002	0.000	0.000	0.000	0.000
44	A	64	ACE	0	0.015	-0.019	50.365	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	LYS	1	0.858	0.940	49.560	0.013	0.013	0.000	0.000	0.000	0.000
46	A	66	TYR	0	-0.001	-0.008	45.134	0.002	0.002	0.000	0.000	0.000	0.000
47	A	67	ASP	-1	-0.842	-0.902	43.659	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	68	LEU	0	-0.038	-0.025	37.194	0.002	0.002	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.828	-0.913	37.492	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	70	MET	0	-0.066	-0.019	31.758	0.002	0.002	0.000	0.000	0.000	0.000
51	A	71	ASP	-1	-0.853	-0.897	32.001	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	72	ASN	0	-0.008	-0.028	27.259	0.007	0.007	0.000	0.000	0.000	0.000
53	A	73	ASN	0	0.020	0.022	24.825	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	74	ASN	0	0.002	0.000	22.538	0.012	0.012	0.000	0.000	0.000	0.000
55	A	75	VAL	0	0.001	0.008	16.703	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	76	TYR	0	-0.034	-0.025	16.223	0.014	0.014	0.000	0.000	0.000	0.000
57	A	77	LEU	0	-0.005	-0.005	10.663	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	78	ASN	0	0.023	0.009	14.058	0.028	0.028	0.000	0.000	0.000	0.000
59	A	79	ALA	0	-0.019	-0.014	12.937	0.003	0.003	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.879	-0.949	13.642	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.015	-0.019	14.896	0.026	0.026	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.920	0.980	16.393	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	83	PRO	0	0.029	0.007	19.088	0.012	0.012	0.000	0.000	0.000	0.000
64	A	84	TRP	0	0.010	-0.002	21.819	0.004	0.004	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.022	0.004	18.431	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	86	ALA	0	-0.029	-0.025	18.963	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	87	SER	0	-0.034	0.003	20.152	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	88	THR	0	0.008	-0.006	22.805	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	89	ASN	0	0.020	0.009	25.066	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	90	PRO	0	0.031	-0.009	24.465	0.005	0.005	0.000	0.000	0.000	0.000
71	A	91	TRP	0	0.026	0.024	24.872	0.000	0.000	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.013	0.001	26.044	0.002	0.002	0.000	0.000	0.000	0.000
73	A	93	GLN	0	-0.035	-0.022	18.340	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	94	GLY	0	0.018	0.015	20.738	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	LEU	0	-0.048	-0.020	21.803	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	96	TYR	0	-0.076	-0.086	18.869	0.008	0.008	0.000	0.000	0.000	0.000
77	A	97	ILE	0	0.016	0.022	20.342	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	98	ALA	0	-0.014	0.000	18.299	0.012	0.012	0.000	0.000	0.000	0.000
79	A	99	ALA	0	0.020	0.011	17.803	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.001	0.002	16.872	0.021	0.021	0.000	0.000	0.000	0.000
81	A	101	ALA	0	-0.026	0.001	17.402	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	102	ALA	0	0.009	0.002	18.105	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	103	TYR	0	-0.022	0.020	20.305	0.008	0.008	0.000	0.000	0.000	0.000
84	A	104	LEU	0	-0.033	-0.040	22.257	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.907	-0.962	25.263	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	106	ASN	0	-0.003	-0.016	26.807	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.836	-0.903	30.344	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	108	TYR	0	-0.051	-0.042	30.165	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.828	-0.916	36.134	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	110	LEU	0	-0.030	-0.015	39.667	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	111	ALA	0	-0.018	-0.014	42.470	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.879	0.952	45.913	0.008	0.008	0.000	0.000	0.000	0.000
93	A	113	ARG	1	0.931	0.962	48.933	0.015	0.015	0.000	0.000	0.000	0.000
94	A	114	ILE	0	-0.070	-0.040	52.025	0.000	0.000	0.000	0.000	0.000	0.000
95	A	115	GLY	0	0.027	0.011	55.413	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	ASN	0	0.031	-0.012	58.416	0.001	0.001	0.000	0.000	0.000	0.000
97	A	117	GLY	0	-0.025	0.000	61.754	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.916	-0.932	56.930	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	119	THR	0	-0.047	-0.045	56.427	0.001	0.001	0.000	0.000	0.000	0.000
100	A	120	LEU	0	-0.025	-0.019	51.782	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	SER	0	-0.006	-0.013	51.203	0.001	0.001	0.000	0.000	0.000	0.000
102	A	122	ILE	0	0.011	-0.005	49.571	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.795	-0.873	48.736	0.001	0.001	0.000	0.000	0.000	0.000
104	A	124	GLY	0	-0.035	-0.017	49.740	0.001	0.001	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.874	0.946	51.734	0.000	0.000	0.000	0.000	0.000	0.000
106	A	126	ASN	0	0.001	0.003	54.108	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	127	TYR	0	-0.022	-0.028	54.880	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	GLN	0	0.008	0.007	57.679	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	129	GLN	0	0.051	0.026	59.796	0.001	0.001	0.000	0.000	0.000	0.000
110	A	130	ALA	0	-0.049	-0.005	60.881	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	VAL	0	-0.028	-0.036	62.679	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	PRO	0	-0.002	-0.010	63.340	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	GLY	0	-0.046	-0.003	64.535	0.000	0.000	0.000	0.000	0.000	0.000
114	A	134	GLN	0	-0.011	0.005	59.947	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.900	-0.952	54.092	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	136	GLY	0	0.079	0.055	56.464	0.001	0.001	0.000	0.000	0.000	0.000
117	A	137	GLY	0	0.011	-0.011	52.412	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	138	VAL	0	-0.030	-0.014	48.204	0.001	0.001	0.000	0.000	0.000	0.000
119	A	139	ARG	1	0.922	0.975	42.642	0.014	0.014	0.000	0.000	0.000	0.000
120	A	140	GLY	0	-0.007	-0.008	43.928	0.001	0.001	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.965	1.002	37.915	0.013	0.013	0.000	0.000	0.000	0.000
122	A	142	MET	0	-0.033	-0.021	36.493	0.003	0.003	0.000	0.000	0.000	0.000
123	A	143	SER	0	-0.005	-0.001	34.428	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	TYR	0	-0.019	-0.015	30.206	0.004	0.004	0.000	0.000	0.000	0.000
125	A	145	LYS	1	0.943	0.978	27.461	0.000	0.000	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.081	-0.049	26.689	0.001	0.001	0.000	0.000	0.000	0.000
127	A	147	ASP	-1	-0.892	-0.946	24.725	0.007	0.007	0.000	0.000	0.000	0.000
128	A	148	ILE	0	-0.037	-0.031	20.841	0.003	0.003	0.000	0.000	0.000	0.000
129	A	149	ALA	0	0.004	0.020	23.027	0.001	0.001	0.000	0.000	0.000	0.000
130	A	150	PRO	0	-0.022	-0.015	22.044	0.001	0.001	0.000	0.000	0.000	0.000
131	A	151	TYR	0	-0.041	-0.041	19.918	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	152	LEU	0	-0.034	-0.026	21.825	0.013	0.013	0.000	0.000	0.000	0.000
133	A	153	GLY	0	0.027	0.019	22.560	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	154	PHE	0	-0.049	-0.031	23.115	0.010	0.010	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.063	0.038	22.386	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	156	PHE	0	-0.083	-0.040	23.365	0.006	0.006	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.039	0.011	19.927	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	158	PRO	0	-0.027	0.010	20.981	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	159	LYS	1	0.945	0.968	16.567	0.045	0.045	0.000	0.000	0.000	0.000
140	A	160	ILE	0	-0.019	-0.004	22.254	0.008	0.008	0.000	0.000	0.000	0.000
141	A	161	SER	0	-0.013	-0.019	23.088	0.001	0.001	0.000	0.000	0.000	0.000
142	A	162	LYS	1	0.931	0.952	18.675	0.062	0.062	0.000	0.000	0.000	0.000
143	A	163	ASN	0	0.010	0.015	18.282	0.017	0.017	0.000	0.000	0.000	0.000
144	A	164	TRP	0	0.069	0.050	19.196	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.006	-0.012	21.176	0.013	0.013	0.000	0.000	0.000	0.000
146	A	166	VAL	0	-0.006	0.023	21.934	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	167	PHE	0	-0.033	-0.025	20.768	0.005	0.005	0.000	0.000	0.000	0.000
148	A	168	GLY	0	0.028	0.027	23.321	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	169	GLU	-1	-0.840	-0.876	20.223	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.004	-0.007	24.373	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.021	0.009	25.353	0.007	0.007	0.000	0.000	0.000	0.000
152	A	172	ALA	0	-0.032	-0.007	25.924	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	173	TYR	0	0.028	0.015	21.583	0.007	0.007	0.000	0.000	0.000	0.000
154	A	174	TYR	0	-0.051	-0.011	26.334	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.036	-0.043	28.007	0.002	0.002	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.011	0.016	29.893	0.000	0.000	0.000	0.000	0.000	0.000
157	A	177	ASN	0	-0.051	-0.026	33.431	0.000	0.000	0.000	0.000	0.000	0.000
158	A	178	PRO	0	0.009	0.033	34.828	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	LYS	1	0.915	0.948	36.020	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	180	VAL	0	0.034	0.010	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.998	-0.987	41.266	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	182	LEU	0	0.022	0.003	43.889	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	183	THR	0	-0.045	-0.003	46.557	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	GLN	0	0.004	-0.028	49.693	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	185	TYR	0	0.017	0.021	49.183	0.000	0.000	0.000	0.000	0.000	0.000
166	A	186	ASN	0	-0.031	-0.044	55.218	0.000	0.000	0.000	0.000	0.000	0.000
167	A	187	LEU	0	0.034	0.018	53.928	0.000	0.000	0.000	0.000	0.000	0.000
168	A	188	ALA	0	-0.015	-0.013	58.516	0.001	0.001	0.000	0.000	0.000	0.000
169	A	189	PRO	0	0.020	0.016	59.813	0.000	0.000	0.000	0.000	0.000	0.000
170	A	190	VAL	0	-0.002	0.015	59.779	0.000	0.000	0.000	0.000	0.000	0.000
171	A	191	THR	0	-0.039	-0.035	62.421	0.001	0.001	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.062	0.017	64.514	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	ASN	0	-0.052	-0.005	57.688	0.001	0.001	0.000	0.000	0.000	0.000
174	A	194	PRO	0	-0.010	-0.014	60.813	0.000	0.000	0.000	0.000	0.000	0.000
175	A	195	THR	0	-0.024	-0.007	56.142	0.000	0.000	0.000	0.000	0.000	0.000
176	A	196	SER	0	0.063	0.040	58.851	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.072	0.028	55.350	0.000	0.000	0.000	0.000	0.000	0.000
178	A	198	GLN	0	0.010	-0.002	52.890	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	199	ASP	-1	-0.859	-0.922	53.863	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	ALA	0	-0.082	-0.031	53.012	0.001	0.001	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.009	-0.006	49.647	0.000	0.000	0.000	0.000	0.000	0.000
182	A	202	ASP	-1	-0.879	-0.943	49.016	0.000	0.000	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.795	0.893	49.347	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	204	GLU	-1	-0.857	-0.935	45.574	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	205	ALA	0	0.009	-0.006	44.720	0.000	0.000	0.000	0.000	0.000	0.000
186	A	206	ASN	0	-0.028	-0.031	44.191	0.001	0.001	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.937	-0.953	44.683	0.005	0.005	0.000	0.000	0.000	0.000
188	A	208	ILE	0	0.042	0.008	39.319	0.001	0.001	0.000	0.000	0.000	0.000
189	A	209	ARG	1	0.872	0.941	39.963	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	210	ASN	0	-0.038	-0.016	40.794	0.002	0.002	0.000	0.000	0.000	0.000
191	A	211	ASP	-1	-0.871	-0.929	41.806	0.013	0.013	0.000	0.000	0.000	0.000
192	A	212	ASN	0	0.026	0.024	38.183	0.000	0.000	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.855	0.926	37.004	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	214	TYR	0	-0.023	-0.011	35.968	0.000	0.000	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.890	-0.939	33.827	0.022	0.022	0.000	0.000	0.000	0.000
196	A	216	TRP	0	-0.030	-0.021	27.036	0.004	0.004	0.000	0.000	0.000	0.000
197	A	217	MET	0	0.021	0.026	27.617	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	218	PRO	0	-0.031	-0.004	28.874	0.001	0.001	0.000	0.000	0.000	0.000
199	A	219	VAL	0	-0.002	-0.015	24.889	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	220	GLY	0	0.015	-0.008	27.291	0.004	0.004	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.887	0.968	20.819	0.038	0.038	0.000	0.000	0.000	0.000
202	A	222	VAL	0	0.001	-0.009	25.167	0.005	0.005	0.000	0.000	0.000	0.000
203	A	223	GLY	0	0.036	0.019	23.038	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	224	VAL	0	-0.069	-0.033	21.636	0.007	0.007	0.000	0.000	0.000	0.000
205	A	225	ASN	0	0.004	-0.005	17.344	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	226	PHE	0	-0.006	-0.012	16.702	0.017	0.017	0.000	0.000	0.000	0.000
207	A	227	TYR	0	-0.060	-0.040	13.624	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	228	TRP	-1	-0.938	-0.978	9.777	-0.205	-0.205	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ACE )