FMO DATABASE

FMODB ID: GN9L1

Calculation Name: 3HD0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HD0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2H9

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2805710.56232
FMO2-HF: Nuclear repulsion	2719006.480573
FMO2-HF: Total energy	-86704.081747
FMO2-MP2: Total energy	-86960.272348

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.
-40.527	-32.42	29.469	-12.373	-25.202	-0.094

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 : -0.077 / q_NPA : -0.031

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	TYR	0	-0.100	-0.074	2.864	-5.217	-1.982	0.267	-1.787	-1.714	-0.008
4	A	4	ARG	1	0.861	0.895	5.711	-0.154	-0.154	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.017	-0.016	9.534	-0.268	-0.268	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.046	-0.027	12.092	0.088	0.088	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.776	0.880	14.677	0.354	0.354	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.891	0.943	16.392	0.104	0.104	0.000	0.000	0.000	0.000
9	A	9	TRP	0	0.053	0.036	12.341	0.072	0.072	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.802	-0.880	17.925	-0.207	-0.207	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.046	-0.036	21.198	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.080	0.047	23.912	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.045	0.012	25.950	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.840	-0.926	26.761	-0.142	-0.142	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.806	-0.890	25.774	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.015	0.012	22.589	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.011	-0.016	23.076	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.792	0.873	25.381	0.078	0.078	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.024	0.010	19.660	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.016	0.011	20.626	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.041	0.020	21.910	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.819	-0.886	22.053	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.024	0.001	16.105	0.036	0.036	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.923	0.959	19.255	0.098	0.098	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.832	0.901	21.646	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.878	0.934	17.143	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.016	0.022	16.526	0.048	0.048	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.806	0.897	17.476	-0.156	-0.156	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.002	0.009	18.036	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.017	0.009	17.798	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.020	0.009	19.167	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.003	-0.006	13.162	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.943	-0.968	18.383	0.177	0.177	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.033	0.027	18.844	0.043	0.043	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.861	-0.930	17.855	0.037	0.037	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.074	-0.024	12.513	0.066	0.066	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.838	-0.885	11.535	0.165	0.165	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.066	-0.071	8.150	-0.356	-0.356	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.013	-0.007	9.969	0.138	0.138	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.013	0.008	7.467	-0.197	-0.197	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.041	-0.022	9.582	0.273	0.273	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.037	-0.011	9.931	-0.214	-0.214	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.803	-0.879	12.642	-0.552	-0.552	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.032	-0.015	12.222	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.018	0.001	16.101	0.126	0.126	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.039	-0.006	18.852	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.015	0.020	20.549	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.004	0.012	22.791	0.048	0.048	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.819	0.904	24.566	0.363	0.363	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.843	-0.924	23.420	-0.323	-0.323	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.805	-0.893	18.727	-0.653	-0.653	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.009	-0.007	18.107	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.028	-0.011	14.986	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.007	0.017	11.484	0.051	0.051	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.007	-0.013	12.276	-0.114	-0.114	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.003	-0.001	6.597	0.134	0.134	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.025	-0.002	10.197	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.031	0.000	5.872	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.041	-0.019	9.282	0.097	0.097	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.698	-0.800	11.369	-0.258	-0.258	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.104	-0.043	13.127	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.046	0.011	15.680	0.048	0.048	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.071	-0.088	17.175	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.031	-0.025	16.373	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.822	0.918	15.593	0.292	0.292	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.012	-0.003	12.998	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.008	9.905	0.081	0.081	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.782	-0.852	5.782	-4.060	-4.060	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.027	-0.020	9.915	0.102	0.102	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.005	0.017	6.674	0.164	0.164	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.008	-0.007	9.989	0.082	0.082	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.819	-0.881	9.727	-1.305	-1.305	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.866	0.912	11.849	0.723	0.723	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.008	-0.006	13.993	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.893	-0.945	16.290	-0.351	-0.351	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.099	-0.048	17.341	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.018	0.003	20.155	0.044	0.044	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.007	0.014	21.011	0.031	0.031	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.072	0.032	22.864	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.015	-0.019	23.840	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.047	0.023	24.954	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.063	0.018	25.032	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.005	-0.002	24.300	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.024	-0.005	22.441	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.007	0.016	20.848	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.041	0.020	16.390	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.015	-0.012	16.222	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.857	0.948	18.393	0.426	0.426	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.905	-0.962	15.471	-0.631	-0.631	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.008	-0.009	12.420	-0.156	-0.156	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.031	-0.019	11.419	-0.230	-0.230	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.019	0.018	11.458	-0.134	-0.134	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.031	0.003	7.213	-0.286	-0.286	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	-0.003	6.489	-0.603	-0.603	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.812	0.903	6.093	0.690	0.690	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.012	0.006	6.884	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.012	-0.035	2.571	-4.588	-1.916	3.811	-1.451	-5.031	-0.010
98	A	98	GLU	-1	-0.775	-0.863	2.251	-11.269	-9.762	4.633	-2.694	-3.446	-0.029
99	A	99	LYS	1	0.797	0.882	2.801	5.933	6.045	0.709	0.370	-1.191	-0.004
100	A	100	LEU	0	-0.058	-0.008	2.189	0.388	1.771	1.759	-0.971	-2.172	0.001
101	A	101	ARG	1	0.875	0.908	2.027	-8.915	-7.085	6.110	-3.745	-4.194	-0.046
102	A	102	THR	0	-0.043	-0.037	2.767	-1.034	0.212	0.791	-0.768	-1.271	-0.009
103	A	103	LYS	1	0.955	0.975	2.506	-14.270	-17.606	11.252	-2.268	-5.648	0.011
104	A	104	PRO	0	-0.025	-0.013	3.116	0.401	-0.141	0.137	0.941	-0.535	0.000
105	A	105	ASP	-1	-0.781	-0.882	6.426	1.694	1.694	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.040	-0.027	9.329	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.011	0.003	7.045	-0.256	-0.256	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.040	-0.020	10.082	0.156	0.156	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.046	0.006	9.525	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.804	-0.893	14.492	-0.397	-0.397	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.012	0.004	17.919	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.063	-0.059	19.485	0.075	0.075	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.005	0.000	18.504	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.053	0.040	19.237	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.008	-0.006	22.113	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.027	-0.016	22.742	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.014	0.017	24.892	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.824	0.906	24.807	0.198	0.198	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.823	0.903	23.636	0.084	0.084	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.027	0.014	17.607	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.000	0.004	19.807	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.031	0.011	14.045	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.058	0.037	13.865	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.007	0.005	13.569	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.031	-0.002	14.285	0.032	0.032	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.020	0.015	10.107	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.061	0.036	9.677	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.074	-0.048	10.420	0.151	0.151	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.021	-0.007	8.766	0.184	0.184	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.015	0.005	5.089	0.063	0.063	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.892	-0.893	5.789	1.441	1.441	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.032	0.028	5.434	0.359	0.359	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.002	0.002	8.793	-0.352	-0.352	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.020	-0.010	9.985	-0.108	-0.108	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.011	-0.009	12.467	0.083	0.083	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.012	0.001	14.886	-0.115	-0.115	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.011	-0.010	17.516	0.073	0.073	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.021	0.021	19.959	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.843	0.898	21.426	0.532	0.532	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.001	0.000	25.177	0.030	0.030	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.879	0.953	26.336	0.160	0.160	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.025	0.019	22.576	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.065	-0.059	26.505	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.078	0.042	28.231	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.068	-0.024	30.410	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.106	0.034	32.107	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.940	0.968	34.244	0.091	0.091	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.025	0.024	34.144	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.025	0.038	32.166	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.717	-0.830	35.498	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.809	-0.909	36.268	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.872	0.936	36.191	0.084	0.084	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.906	0.939	30.827	0.144	0.144	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.009	-0.008	29.064	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.031	-0.031	31.374	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.030	-0.028	29.972	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.006	0.008	31.262	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.003	-0.031	28.270	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.090	-0.036	26.475	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.026	0.008	29.452	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.804	-0.896	29.706	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.025	0.015	31.800	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.918	-0.961	34.889	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.933	-0.957	30.168	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.019	-0.009	27.787	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.019	-0.015	25.932	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.042	0.005	24.427	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.069	-0.014	24.864	0.019	0.019	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.012	0.015	26.381	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.034	0.008	25.025	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.768	0.886	28.895	0.118	0.118	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.047	-0.037	26.098	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.866	0.922	28.702	0.177	0.177	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.781	-0.865	31.518	-0.155	-0.155	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.047	0.026	35.326	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.068	-0.045	32.025	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.038	0.035	31.412	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.002	0.014	29.790	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.009	0.010	23.105	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.011	0.006	25.045	0.030	0.030	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.019	0.011	20.608	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.009	-0.007	20.689	0.033	0.033	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.013	0.030	18.175	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.013	-0.006	15.308	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.052	0.018	12.166	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.027	0.018	11.751	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.008	0.026	14.983	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.752	-0.859	17.439	0.033	0.033	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.021	0.002	20.983	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.741	-0.830	23.470	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.020	-0.005	19.717	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.007	-0.025	18.843	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.719	0.852	19.904	0.022	0.022	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.766	0.857	20.096	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.022	0.013	16.142	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.012	-0.005	17.277	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.820	0.911	20.307	0.085	0.085	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.041	0.036	20.567	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.015	0.012	15.156	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.027	-0.036	19.753	-0.066	-0.066	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.023	0.028	22.317	0.030	0.030	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.014	0.011	25.165	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.001	-0.024	28.915	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.862	0.911	23.566	0.305	0.305	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.852	0.898	26.523	0.264	0.264	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.023	-0.019	21.067	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.048	0.025	18.868	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.721	-0.814	18.358	-0.435	-0.435	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.057	0.031	13.650	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.042	0.013	15.452	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.795	0.878	16.968	0.417	0.417	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.001	-0.004	16.611	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.028	0.020	14.361	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.046	-0.029	15.865	0.061	0.061	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.032	-0.020	19.036	0.033	0.033	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.015	-0.011	16.273	0.063	0.063	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.029	-0.038	17.527	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.053	-0.037	18.735	0.058	0.058	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.836	0.952	19.537	0.665	0.665	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.003	15.986	0.004	0.004	0.000	0.000	0.000	0.000

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