FMO DATABASE

FMODB ID: R91N8

Calculation Name: 5GNG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GNG

Chain ID: A

ChEMBL ID:

UniProt ID: P44251

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2843391.102392
FMO2-HF: Nuclear repulsion	2755875.796966
FMO2-HF: Total energy	-87515.305426
FMO2-MP2: Total energy	-87772.530563

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.
-40.717	-36.794	44.679	-18.831	-29.77	-0.128

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 : -0.111 / q_NPA : -0.041

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	0.031	-0.008	2.867	-2.457	0.988	0.274	-1.838	-1.881	-0.003
4	A	4	LYS	1	0.841	0.930	5.142	-0.329	-0.290	-0.001	-0.005	-0.033	0.000
5	A	5	PHE	0	0.027	0.014	8.790	0.236	0.236	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.066	-0.038	10.949	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.831	-0.899	14.453	0.127	0.127	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.039	-0.034	16.739	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.084	-0.055	19.226	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.037	-0.001	19.209	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.738	-0.836	19.356	0.123	0.123	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.059	-0.029	18.510	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.021	0.029	11.077	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.046	-0.021	12.904	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.034	0.021	7.336	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.038	-0.004	9.028	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.042	0.015	2.683	-0.492	0.464	0.993	-0.408	-1.541	-0.001
18	A	18	ALA	0	0.016	0.014	6.757	-0.937	-0.937	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.072	0.046	8.041	0.341	0.341	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.009	-0.014	8.629	0.118	0.118	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.028	-0.027	8.815	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.112	-0.054	10.229	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.025	0.015	10.256	0.084	0.084	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.046	0.009	8.903	0.057	0.057	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.863	-0.946	11.340	0.357	0.357	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.029	0.000	14.205	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.004	0.002	12.808	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.034	-0.017	15.824	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.057	-0.018	17.103	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.072	-0.015	16.541	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.023	0.001	19.431	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.007	16.592	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.060	-0.020	19.715	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.799	-0.906	21.853	0.179	0.179	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.039	-0.033	22.803	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.122	-0.080	17.890	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.683	-0.800	14.528	0.204	0.204	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.067	-0.035	11.986	0.081	0.081	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.002	0.011	6.776	-0.081	-0.081	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.050	-0.019	7.615	0.418	0.418	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.007	0.006	2.832	-2.285	-2.008	1.817	-0.598	-1.496	0.004
42	A	42	TYR	0	0.012	-0.019	3.206	-0.366	0.592	0.080	-0.244	-0.794	0.000
43	A	43	ASP	-1	-0.804	-0.890	2.385	-3.732	-2.705	2.081	-1.149	-1.960	-0.017
44	A	44	TYR	0	-0.006	-0.033	2.405	-5.081	-3.290	6.750	-2.512	-6.028	-0.008
45	A	45	GLN	0	-0.004	-0.024	3.584	-0.665	-0.394	0.008	0.012	-0.291	0.000
46	A	46	ASP	-1	-0.827	-0.885	1.851	-12.847	-16.298	10.316	-3.611	-3.253	-0.034
47	A	47	LEU	0	-0.032	-0.043	2.382	-4.736	-2.052	2.777	-2.332	-3.128	-0.022
48	A	48	ASN	0	-0.056	-0.035	2.746	1.318	2.591	0.560	-0.009	-1.824	-0.003
49	A	49	LEU	0	0.008	-0.001	1.800	-8.866	-14.208	15.559	-5.575	-4.642	-0.042
50	A	50	ASP	-1	-0.940	-0.958	3.717	-0.075	0.326	0.006	-0.028	-0.380	0.000
51	A	51	PHE	0	-0.015	-0.027	6.251	0.428	0.428	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.836	-0.883	8.516	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.004	-0.018	8.832	0.135	0.135	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.089	-0.067	12.682	0.064	0.064	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.013	-0.003	16.057	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.036	-0.030	13.924	0.025	0.025	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.778	0.859	17.970	-0.141	-0.141	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.053	-0.031	18.958	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.095	0.047	12.188	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.929	15.012	-0.425	-0.425	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.036	0.033	8.772	0.080	0.080	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.014	-0.006	11.464	-0.186	-0.186	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.025	0.020	9.149	0.346	0.346	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.030	-0.019	10.357	-0.314	-0.314	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.007	-0.003	10.616	0.206	0.206	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.028	-0.029	9.341	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.035	0.025	6.529	0.034	0.034	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.049	-0.013	7.032	0.170	0.170	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.010	0.000	6.546	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.016	0.010	2.520	-0.825	-0.702	1.105	-0.183	-1.045	0.000
71	A	71	ALA	0	0.028	0.011	4.888	-0.383	-0.333	-0.001	-0.004	-0.044	0.000
72	A	72	GLU	-1	-0.869	-0.925	6.203	0.060	0.060	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.756	0.861	5.592	-0.192	-0.192	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.028	-0.016	2.126	-0.189	-0.768	2.355	-0.347	-1.430	-0.002
75	A	75	LEU	0	-0.004	-0.005	5.501	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.010	0.015	8.689	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.021	-0.010	11.198	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.019	0.000	10.509	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.858	0.928	13.619	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.051	0.029	11.478	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.838	0.930	15.769	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.007	-0.009	17.009	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.025	0.036	13.490	0.065	0.065	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.020	-0.028	14.330	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.009	0.014	13.758	0.148	0.148	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	-0.005	14.113	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.013	-0.020	14.931	0.051	0.051	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.040	0.010	13.667	0.037	0.037	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.049	-0.036	14.243	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.080	0.034	12.745	0.060	0.060	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.053	-0.026	13.714	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.027	0.012	11.360	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.038	-0.005	14.542	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.796	-0.901	16.849	0.082	0.082	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.868	-0.945	19.950	0.111	0.111	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.066	-0.018	22.784	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.035	-0.017	19.496	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.010	0.019	17.607	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.055	-0.019	15.565	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.035	0.014	18.961	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.039	0.010	19.720	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.013	-0.014	21.261	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.008	0.000	20.747	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.035	0.021	12.534	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.840	0.895	18.455	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.012	0.002	20.456	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.033	-0.036	17.591	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.020	0.010	15.178	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.840	-0.897	18.239	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.091	-0.046	21.539	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.019	0.025	15.302	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.006	-0.005	19.869	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.735	-0.879	18.745	0.140	0.140	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.029	-0.012	21.058	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.027	-0.043	21.985	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.871	0.937	14.848	-0.190	-0.190	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.037	0.022	19.289	0.030	0.030	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.843	0.920	21.659	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.041	0.013	16.060	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.765	-0.885	16.526	0.314	0.314	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.831	0.904	19.699	-0.158	-0.158	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.855	0.925	21.897	-0.199	-0.199	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.001	0.012	15.930	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.026	-0.007	20.201	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.058	0.044	22.638	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.850	-0.890	25.829	0.178	0.178	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.850	0.906	27.098	-0.126	-0.126	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.048	0.029	27.974	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.054	-0.065	24.607	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.031	-0.015	22.169	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.806	-0.917	23.658	0.150	0.150	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.907	0.961	23.885	-0.247	-0.247	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.022	0.006	15.483	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.040	-0.024	19.905	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.045	-0.010	21.833	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.060	-0.015	16.814	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.014	0.008	15.621	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.016	0.018	15.453	0.048	0.048	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.765	0.872	7.422	-0.570	-0.570	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.059	0.017	11.293	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.019	0.011	12.836	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.857	-0.942	13.841	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.881	-0.917	8.385	-0.218	-0.218	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.003	0.013	9.258	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.015	0.015	11.049	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.001	-0.001	9.490	-0.058	-0.058	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.731	-0.841	6.091	1.041	1.041	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.036	-0.009	8.569	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.013	-0.021	11.629	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.022	0.020	8.279	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.013	-0.005	6.408	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.031	0.010	9.496	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.022	0.000	12.479	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.038	0.011	5.733	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.001	0.006	10.130	0.046	0.046	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.101	-0.071	12.453	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.028	-0.014	13.744	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.791	-0.834	11.377	-0.255	-0.255	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.922	0.956	13.304	0.066	0.066	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.851	0.910	11.422	0.320	0.320	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.008	0.003	14.252	0.029	0.029	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.813	-0.863	15.455	0.159	0.159	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.015	-0.005	11.027	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.030	-0.007	10.205	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.021	-0.002	13.909	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.028	-0.037	10.304	0.095	0.095	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.052	-0.031	16.851	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.004	0.002	18.456	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.066	0.035	17.874	0.068	0.068	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.038	-0.024	18.597	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.018	0.009	19.397	0.036	0.036	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.039	-0.040	21.576	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.005	-0.013	23.456	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.839	0.908	26.145	-0.229	-0.229	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.706	-0.841	19.705	0.397	0.397	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.766	0.848	22.786	-0.243	-0.243	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.069	-0.025	16.963	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.051	0.029	13.486	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.022	0.019	19.454	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.062	0.022	22.547	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.013	0.003	24.326	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.009	-0.005	21.456	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.047	-0.028	19.008	0.029	0.029	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.038	-0.044	21.065	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.041	-0.014	23.918	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.012	0.009	16.149	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.043	-0.011	14.768	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.005	0.022	21.346	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.040	-0.028	24.586	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.723	0.834	18.548	-0.207	-0.207	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.047	-0.019	20.032	0.013	0.013	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.008	0.013	22.154	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.030	0.007	22.250	0.033	0.033	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.011	0.003	21.980	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.864	-0.915	23.802	0.226	0.226	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.025	-0.018	23.103	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.857	-0.925	26.036	0.200	0.200	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.017	-0.018	25.498	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.776	-0.853	23.611	0.220	0.220	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.013	0.020	16.016	0.078	0.078	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.009	-0.010	17.008	0.036	0.036	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.003	19.007	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.090	0.027	14.408	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.039	-0.013	19.622	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.843	0.923	22.772	-0.286	-0.286	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.014	0.003	20.877	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.031	-0.008	22.743	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	HIS	0	0.042	0.043	22.241	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.091	0.026	13.028	0.044	0.044	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.023	0.005	19.214	0.027	0.027	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.023	-0.003	21.445	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.016	-0.003	16.616	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.006	-0.005	16.741	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.992	-0.978	20.626	0.225	0.225	0.000	0.000	0.000	0.000

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