FMO DATABASE

FMODB ID: Z62RN

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	OptH
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	-2842980.561838
FMO2-HF: Nuclear repulsion	2755466.084293
FMO2-HF: Total energy	-87514.477544
FMO2-MP2: Total energy	-87771.621739

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.
-40.634	-42.877	53.828	-21.758	-29.829	-0.137

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 : -0.101 / q_NPA : -0.039

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	0.023	-0.009	2.972	-2.633	1.153	0.192	-2.041	-1.938	0.001
4	A	4	LYS	1	0.863	0.937	5.146	-0.388	-0.348	-0.001	-0.005	-0.034	0.000
5	A	5	PHE	0	0.041	0.020	8.813	0.232	0.232	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.047	-0.030	10.903	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.839	-0.932	14.425	0.188	0.188	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.055	-0.034	16.664	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.055	-0.018	19.102	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.040	-0.004	19.104	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.818	-0.926	19.234	0.160	0.160	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.044	-0.021	18.467	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.032	0.031	10.849	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.053	-0.023	12.931	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.040	0.017	7.019	0.052	0.052	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.035	0.002	9.053	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.044	0.018	2.785	-0.329	0.725	0.470	-0.318	-1.207	-0.001
18	A	18	ALA	0	0.015	0.013	6.907	-0.890	-0.890	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.060	0.039	8.210	0.287	0.287	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.007	-0.014	8.715	0.119	0.119	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.043	-0.028	8.919	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.102	-0.044	10.177	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.032	0.014	10.210	0.080	0.080	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.018	-0.006	8.763	0.046	0.046	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.869	-0.942	11.262	0.348	0.348	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.056	-0.013	14.162	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.012	0.005	12.962	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.039	-0.020	15.968	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.069	-0.025	17.226	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.074	-0.015	16.619	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.021	0.000	19.505	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.012	16.545	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.056	-0.015	19.719	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.791	-0.897	21.832	0.207	0.207	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.050	-0.026	22.732	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.135	-0.086	17.929	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.666	-0.774	14.530	0.267	0.267	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.066	-0.035	11.902	0.078	0.078	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.008	0.008	6.736	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.053	-0.018	7.805	0.381	0.381	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.007	-0.003	2.831	-2.428	-2.091	1.801	-0.642	-1.495	0.005
42	A	42	TYR	0	0.010	-0.019	3.405	-0.665	0.241	0.056	-0.232	-0.730	0.000
43	A	43	ASP	-1	-0.870	-0.945	2.295	-3.746	-3.259	2.755	-1.163	-2.079	-0.018
44	A	44	TYR	0	-0.022	-0.042	2.315	-5.455	-2.327	4.467	-2.247	-5.348	-0.008
45	A	45	GLN	0	0.017	-0.013	3.566	-0.447	-0.173	0.005	-0.010	-0.270	0.000
46	A	46	ASP	-1	-0.853	-0.907	1.705	-13.112	-22.524	20.122	-6.593	-4.117	-0.049
47	A	47	LEU	0	-0.036	-0.046	2.383	-3.651	-1.553	3.022	-2.094	-3.026	-0.019
48	A	48	ASN	0	-0.024	-0.005	2.811	1.504	2.598	0.781	0.146	-2.021	-0.002
49	A	49	LEU	0	0.021	0.008	1.779	-8.803	-15.395	17.705	-6.117	-4.997	-0.045
50	A	50	ASP	-1	-0.954	-0.965	3.640	0.001	0.384	0.009	-0.006	-0.385	0.000
51	A	51	PHE	0	-0.009	-0.021	6.305	0.389	0.389	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.840	-0.887	8.501	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.011	-0.021	8.884	0.119	0.119	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.089	-0.065	12.687	0.044	0.044	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.008	-0.001	16.042	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.046	-0.051	13.507	0.028	0.028	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.852	0.936	17.883	-0.191	-0.191	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.060	-0.041	18.912	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.110	0.058	12.152	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.868	0.925	14.990	-0.464	-0.464	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.034	0.033	8.693	0.081	0.081	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.005	-0.004	11.512	-0.197	-0.197	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.019	0.019	9.281	0.336	0.336	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.042	-0.025	10.497	-0.301	-0.301	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.001	-0.015	10.801	0.165	0.165	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.022	-0.029	9.400	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.037	0.027	6.714	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.043	-0.013	7.202	0.205	0.205	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.004	-0.001	6.760	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.003	0.004	2.652	-0.855	-0.496	0.617	-0.123	-0.853	0.000
71	A	71	ALA	0	0.028	0.013	4.969	-0.295	-0.253	-0.001	-0.003	-0.038	0.000
72	A	72	GLU	-1	-0.865	-0.927	6.312	0.124	0.124	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.766	0.868	5.544	-0.214	-0.214	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.024	-0.015	2.148	-0.399	-0.626	1.828	-0.310	-1.291	-0.001
75	A	75	LEU	0	-0.009	-0.009	5.457	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.004	0.012	8.675	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.014	-0.005	11.179	-0.091	-0.091	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.012	0.005	9.896	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.855	0.925	13.581	-0.219	-0.219	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.049	0.027	11.692	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.827	0.926	15.794	-0.332	-0.332	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.008	-0.006	17.057	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.034	0.041	13.554	0.071	0.071	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.005	-0.001	14.464	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.015	0.020	13.921	0.143	0.143	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.001	14.284	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.007	-0.013	15.112	0.046	0.046	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.035	0.008	13.847	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.043	-0.026	14.417	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.072	0.026	12.877	0.057	0.057	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.047	-0.026	13.835	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.025	0.013	11.551	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.048	-0.007	14.694	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.789	-0.907	16.984	0.072	0.072	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.895	-0.961	20.087	0.089	0.089	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.068	-0.020	22.938	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.020	-0.007	19.666	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.015	0.007	17.762	0.046	0.046	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.051	-0.016	15.648	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.050	0.020	19.122	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.082	0.034	20.018	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.042	-0.027	21.244	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.013	-0.002	20.561	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.034	0.017	12.621	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.984	0.990	18.420	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.019	-0.007	20.428	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.038	-0.034	17.606	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.023	0.006	15.223	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.974	-0.984	18.432	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.081	-0.033	21.519	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.028	0.008	15.476	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.024	-0.002	19.930	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.752	-0.897	19.041	0.092	0.092	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.001	-0.002	21.033	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.068	-0.046	21.622	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.908	0.952	14.500	-0.121	-0.121	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.041	0.031	19.385	0.031	0.031	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.851	0.926	21.722	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.041	0.016	15.892	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.817	-0.921	16.603	0.280	0.280	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.837	0.910	19.740	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.867	0.933	22.052	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.008	0.019	15.965	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.024	-0.005	20.228	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.047	0.045	22.634	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.867	-0.917	25.842	0.167	0.167	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.823	0.906	27.091	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.042	0.020	27.955	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.036	-0.027	24.513	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.029	-0.023	21.995	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.797	-0.923	23.632	0.133	0.133	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.928	0.970	23.761	-0.229	-0.229	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.017	0.002	15.270	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.032	-0.017	19.851	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.039	-0.010	21.795	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.052	-0.008	16.719	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.018	0.010	15.506	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.024	0.020	15.393	0.042	0.042	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.811	0.927	7.340	-0.375	-0.375	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.069	0.034	11.274	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.010	0.007	12.817	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.860	-0.942	13.834	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.953	-0.979	8.654	-0.334	-0.334	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.001	0.007	9.242	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.014	0.019	11.023	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.017	0.022	9.539	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.709	-0.846	6.206	0.783	0.783	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.053	-0.022	8.547	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.012	-0.018	11.827	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.025	0.021	8.297	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.019	-0.009	6.370	0.022	0.022	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.009	0.000	9.480	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.024	-0.009	12.510	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.032	0.009	5.712	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.000	-0.001	10.285	0.059	0.059	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.108	-0.055	12.533	0.055	0.055	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.044	-0.024	13.545	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.786	-0.828	11.256	-0.226	-0.226	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.953	0.963	13.367	0.081	0.081	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.839	0.907	11.394	0.268	0.268	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.001	-0.002	14.328	0.029	0.029	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.826	-0.888	15.526	0.169	0.169	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.027	-0.005	10.850	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.017	-0.006	10.320	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.016	-0.001	13.964	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.035	-0.043	10.562	0.096	0.096	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.053	-0.030	16.959	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.035	-0.030	18.562	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.044	0.019	18.017	0.072	0.072	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.023	-0.014	18.762	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.014	0.009	19.573	0.032	0.032	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.038	-0.030	21.758	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.014	0.008	23.640	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.881	0.930	26.325	-0.216	-0.216	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.716	-0.851	19.931	0.368	0.368	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.796	0.881	22.989	-0.220	-0.220	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.066	-0.026	17.095	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.050	0.028	13.946	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.015	0.015	19.634	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.047	0.015	22.725	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.007	0.005	24.507	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.001	0.000	21.595	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.056	-0.037	19.205	0.031	0.031	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.009	-0.014	21.236	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.029	0.000	23.996	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.019	0.012	15.964	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.030	-0.012	15.041	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.005	0.020	21.495	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.039	-0.027	24.729	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.752	0.866	18.710	-0.214	-0.214	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.054	-0.015	18.864	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.000	0.011	22.281	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.025	0.004	22.395	0.032	0.032	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.011	-0.004	22.560	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.906	-0.951	23.972	0.223	0.223	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.017	-0.009	23.297	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.920	-0.970	26.217	0.187	0.187	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.030	-0.035	25.653	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.803	-0.891	23.529	0.205	0.205	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.007	0.017	16.171	0.067	0.067	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.017	-0.014	16.996	0.036	0.036	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.010	19.177	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.088	0.024	14.395	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.034	-0.016	19.765	-0.029	-0.029	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.849	0.940	22.913	-0.279	-0.279	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.009	0.009	20.988	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.029	-0.016	22.864	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	HIS	0	0.049	0.053	22.319	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.095	0.028	13.081	0.044	0.044	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.007	-0.006	19.291	0.024	0.024	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	0.007	21.507	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.020	-0.009	16.641	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.009	0.001	16.898	0.021	0.021	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.996	-0.976	20.691	0.235	0.235	0.000	0.000	0.000	0.000

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