FMO DATABASE

FMODB ID: 43Q7N

Calculation Name: 1I8D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I8D

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFU8

Base Structure: X-ray

Registration Date: 2023-03-13

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2272611.057539
FMO2-HF: Nuclear repulsion	2191867.855685
FMO2-HF: Total energy	-80743.201854
FMO2-MP2: Total energy	-80975.348919

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.
-7.288	0.482	7.616	-5.028	-10.357	-0.023

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 : -0.004 / q_NPA : 0.011

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	THR	0	-0.010	-0.024	3.794	-0.121	2.658	-0.023	-1.448	-1.308	0.007
4	A	4	GLY	0	0.041	0.000	6.294	0.674	0.674	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.047	-0.004	9.177	0.325	0.325	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.032	-0.024	11.061	-0.216	-0.216	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.027	0.022	8.865	0.250	0.250	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.050	0.019	13.875	0.129	0.129	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.017	0.007	15.317	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.007	0.009	16.825	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.812	0.900	18.498	0.376	0.376	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.044	-0.026	19.624	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.005	21.745	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.040	-0.020	23.204	0.038	0.038	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	-0.003	22.671	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.807	-0.885	23.568	-0.180	-0.180	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.822	-0.898	24.168	-0.196	-0.196	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.844	0.915	24.397	0.197	0.197	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.017	-0.004	26.023	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.002	-0.008	23.347	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.021	-0.007	19.945	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.800	0.913	20.275	0.259	0.259	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.001	-0.010	19.650	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.030	-0.021	17.192	0.075	0.075	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.027	0.028	18.321	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.007	-0.003	15.837	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.824	-0.878	19.259	-0.393	-0.393	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.031	-0.036	14.261	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.032	0.002	16.712	0.043	0.043	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.791	-0.890	18.145	-0.543	-0.543	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.075	-0.039	16.189	0.045	0.045	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.070	-0.046	12.263	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.008	0.017	14.405	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.868	-0.927	16.442	-0.667	-0.667	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.026	0.023	14.464	-0.129	-0.129	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.126	-0.058	11.925	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.874	-0.929	13.259	-0.459	-0.459	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.017	-0.027	13.550	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.040	-0.026	12.664	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.024	0.003	9.410	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.016	0.009	5.140	0.332	0.332	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.030	-0.023	6.613	-0.667	-0.667	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.008	0.014	6.464	0.318	0.318	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.022	-0.001	8.173	0.310	0.310	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.045	-0.029	11.804	0.070	0.070	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.060	0.014	8.946	0.185	0.185	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.063	-0.017	8.455	0.054	0.054	0.000	0.000	0.000	0.000
48	A	48	CYS	0	0.009	0.008	5.381	-0.416	-0.416	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.045	-0.017	7.142	0.458	0.458	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.002	-0.017	8.617	-0.313	-0.313	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.031	-0.009	10.674	0.153	0.153	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.050	-0.023	13.362	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.866	-0.925	16.746	-0.307	-0.307	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.024	0.014	16.101	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.058	-0.029	19.838	0.056	0.056	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.039	0.030	23.182	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.001	-0.006	20.811	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.049	-0.025	20.481	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.003	0.009	14.760	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.017	-0.024	17.793	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.074	0.028	11.211	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.807	-0.889	15.532	-0.300	-0.300	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.022	-0.011	15.119	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.044	0.025	16.320	0.067	0.067	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.845	0.888	18.199	0.145	0.145	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.814	-0.860	16.369	0.060	0.060	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.052	0.019	13.748	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.063	0.000	16.217	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.834	0.895	19.129	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.035	-0.025	14.701	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.028	-0.021	13.632	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.080	-0.064	16.896	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.049	0.016	13.284	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.036	0.011	17.898	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.937	-0.935	20.825	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.075	-0.019	17.927	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.853	0.906	22.383	0.202	0.202	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.031	0.010	24.377	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.055	-0.028	24.899	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.865	-0.917	22.479	-0.259	-0.259	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.032	-0.030	20.669	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.048	-0.011	15.420	0.030	0.030	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.005	-0.004	13.819	0.035	0.035	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.024	0.004	11.665	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.760	-0.869	7.648	-2.462	-2.462	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.823	0.902	7.822	1.125	1.125	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.001	-0.007	3.139	-0.603	-0.274	0.020	-0.102	-0.247	0.000
88	A	88	ALA	0	0.004	0.017	2.698	1.218	2.210	0.200	-0.354	-0.838	0.000
89	A	89	LYS	1	0.894	0.955	4.219	1.120	1.265	-0.001	-0.058	-0.086	0.000
90	A	90	PHE	0	-0.013	-0.024	6.453	0.166	0.166	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.048	-0.017	8.118	0.171	0.171	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.851	-0.928	7.569	-1.880	-1.880	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.965	-0.969	8.949	-0.380	-0.380	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.001	-0.028	6.265	-0.215	-0.215	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.008	0.004	8.799	0.182	0.182	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.025	-0.009	9.571	0.090	0.090	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.047	-0.037	8.329	0.281	0.281	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.019	-0.016	2.552	-2.129	-0.612	1.299	-0.499	-2.317	0.001
99	A	99	MET	0	-0.012	0.017	4.109	0.581	1.068	0.001	-0.112	-0.375	0.000
100	A	100	SER	0	-0.015	-0.056	2.299	-3.217	-1.161	6.055	-3.807	-4.304	-0.025
101	A	101	GLY	0	0.009	0.002	3.179	-1.601	-2.225	0.066	1.361	-0.803	-0.006
102	A	102	HIS	0	-0.053	-0.019	5.580	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.010	0.003	7.185	0.157	0.157	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.004	0.001	10.782	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.013	0.000	13.227	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.033	0.036	15.164	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.054	-0.021	17.949	0.041	0.041	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.791	-0.882	20.525	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.013	0.016	23.031	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.002	-0.004	24.857	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.917	0.943	27.449	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.012	0.006	26.849	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.020	0.003	29.274	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.000	-0.011	30.461	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.002	0.001	31.962	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.871	-0.937	33.150	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.043	-0.024	31.399	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.021	0.001	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.939	0.965	25.925	0.133	0.133	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.040	0.045	25.831	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.034	-0.012	22.653	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.026	-0.008	24.092	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.017	-0.001	20.122	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.772	0.865	23.349	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.020	0.009	19.672	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.006	0.015	20.290	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.788	-0.913	19.012	0.260	0.260	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.035	-0.012	20.359	0.027	0.027	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.015	-0.012	20.544	0.025	0.025	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.025	-0.010	14.862	0.039	0.039	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.058	-0.010	17.852	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.792	0.898	18.249	-0.475	-0.475	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.063	-0.064	14.435	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.035	-0.005	15.705	0.040	0.040	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.033	0.018	17.976	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.048	-0.053	19.750	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.849	0.930	20.476	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.039	17.019	0.014	0.014	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.015	0.011	12.113	-0.075	-0.075	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.027	-0.022	13.378	0.082	0.082	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.057	0.037	10.778	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.045	-0.046	11.726	0.032	0.032	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.761	-0.863	13.752	-0.405	-0.405	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.045	0.014	9.649	-0.124	-0.124	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.089	-0.025	10.168	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.047	0.053	10.018	0.218	0.218	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.083	-0.051	11.976	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.052	0.026	15.259	0.058	0.058	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.066	-0.020	17.045	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.018	0.006	19.536	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.836	-0.927	23.181	0.101	0.101	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.037	0.015	21.926	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.087	-0.058	25.093	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.073	0.020	25.085	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.019	0.008	25.363	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.962	0.980	24.179	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.062	0.053	18.230	0.022	0.022	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.031	-0.010	23.540	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.025	0.018	18.846	0.020	0.020	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.030	-0.031	22.179	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.027	-0.019	20.470	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.031	0.032	20.033	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.064	0.001	23.043	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.727	-0.836	20.205	-0.353	-0.353	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.011	0.001	17.928	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.098	-0.045	20.120	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.961	-0.970	22.863	-0.249	-0.249	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.840	0.911	18.003	0.458	0.458	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.014	16.212	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.022	-0.028	18.223	0.068	0.068	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.019	0.006	18.335	0.052	0.052	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.027	0.004	20.632	0.039	0.039	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.907	0.944	23.531	0.307	0.307	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.860	0.945	19.068	0.308	0.308	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.958	0.980	24.642	0.131	0.131	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.032	-0.001	26.605	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.013	-0.004	27.644	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.041	-0.012	23.402	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.925	0.955	20.380	0.112	0.112	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.066	-0.034	17.519	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.025	0.000	13.304	0.141	0.141	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.040	-0.034	14.125	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.739	-0.839	6.311	1.098	1.098	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.006	0.001	10.987	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.762	-0.863	9.329	1.682	1.682	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.042	0.021	5.298	-0.248	-0.159	-0.001	-0.009	-0.079	0.000
187	A	187	GLN	0	-0.009	-0.002	7.981	-0.373	-0.373	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.005	-0.032	9.764	-0.296	-0.296	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.019	-0.011	10.571	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.027	-0.001	10.399	-0.142	-0.142	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.003	0.005	12.352	-0.168	-0.168	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.003	0.002	15.434	-0.108	-0.108	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.800	-0.892	14.027	0.734	0.734	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.099	-0.071	15.314	-0.067	-0.067	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.001	0.001	17.774	-0.069	-0.069	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.830	-0.885	20.072	0.409	0.409	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.959	0.984	14.193	-0.840	-0.840	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.006	0.006	21.693	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.019	-0.027	23.804	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.043	0.035	24.734	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.002	0.001	25.360	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.882	0.924	27.178	-0.321	-0.321	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.932	-0.955	29.392	0.217	0.217	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.051	-0.035	29.154	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.065	0.007	31.469	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.097	-0.058	33.214	-0.024	-0.024	0.000	0.000	0.000	0.000

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