FMO DATABASE

FMODB ID: 172NZ

Calculation Name: 3OFV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OFV

Chain ID: A

ChEMBL ID:

UniProt ID: D6J9H8

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	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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1985936.42838
FMO2-HF: Nuclear repulsion	1914464.615552
FMO2-HF: Total energy	-71471.812828
FMO2-MP2: Total energy	-71683.338668

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:THR)

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

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.
-35.854	-33.042	15.665	-9.074	-9.403	-0.027

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.008

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	LYS	1	0.818	0.898	1.992	-15.491	-13.198	5.445	-3.515	-4.223	0.039
4	A	4	LEU	0	-0.030	-0.009	5.534	0.175	0.175	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.003	0.011	8.871	-0.436	-0.436	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.015	-0.018	11.387	0.151	0.151	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.041	0.014	14.751	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.068	-0.045	17.916	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.024	0.003	20.504	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.033	0.006	24.145	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.033	0.026	26.658	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.053	0.021	28.132	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.000	-0.021	31.309	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.905	-0.920	33.557	-0.115	-0.115	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.011	-0.041	29.815	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.022	0.013	28.580	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.021	0.014	28.406	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.065	-0.041	29.723	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.881	0.899	27.700	0.124	0.124	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.098	-0.077	25.771	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.018	0.007	24.471	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.021	0.015	22.714	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	-0.001	18.971	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.014	-0.011	18.771	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.013	-0.002	20.365	0.021	0.021	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.026	0.006	12.695	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.002	0.003	15.007	0.032	0.032	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.887	-0.957	17.069	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.019	0.007	19.392	0.040	0.040	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.006	12.886	0.050	0.050	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.017	-0.012	16.660	0.071	0.071	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.984	-0.987	18.158	0.104	0.104	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.808	0.891	18.078	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.058	-0.033	13.210	0.049	0.049	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.886	0.947	17.407	-0.216	-0.216	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.016	0.025	17.728	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.020	0.029	19.217	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.037	0.017	17.860	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.868	0.929	21.181	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.924	-0.955	21.980	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.772	-0.857	18.296	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.045	0.012	21.803	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.810	0.908	18.839	0.080	0.080	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.003	-0.007	16.442	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.022	-0.018	20.018	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.085	0.036	20.854	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.028	0.010	21.543	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.018	-0.046	16.794	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.001	-0.029	16.246	0.049	0.049	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.828	0.894	12.850	-0.743	-0.743	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.036	0.032	11.391	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.054	-0.048	11.352	0.039	0.039	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.020	0.016	8.139	-0.227	-0.227	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.020	0.021	8.189	0.523	0.523	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.046	-0.019	9.625	0.140	0.140	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.797	-0.865	4.694	4.521	4.659	-0.001	-0.007	-0.130	0.000
57	A	57	ASP	-1	-0.800	-0.882	8.124	0.284	0.284	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.030	-0.003	6.530	0.197	0.197	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.829	0.900	8.810	-0.618	-0.618	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.001	0.006	11.165	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.009	-0.016	14.024	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.050	0.033	16.341	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.052	-0.009	19.124	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.031	-0.006	21.359	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.066	-0.041	22.712	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.044	0.019	25.445	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.063	0.065	23.496	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.038	-0.025	24.251	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.031	-0.010	24.632	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.019	0.002	20.023	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.001	18.636	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.815	0.932	18.712	0.227	0.227	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.035	0.022	19.057	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.007	0.002	13.438	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.037	0.022	14.318	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.013	0.013	15.620	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.007	0.000	13.112	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.013	0.006	10.945	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.001	-0.011	11.476	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.051	-0.022	14.013	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.026	-0.032	10.188	0.111	0.111	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.853	0.931	9.807	0.548	0.548	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.006	0.017	5.755	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.002	-0.001	5.528	1.245	1.245	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.028	-0.009	7.171	-0.376	-0.376	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.899	-0.943	5.623	-3.866	-3.866	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.798	-0.883	1.822	-26.373	-26.233	10.224	-5.529	-4.835	-0.066
88	A	88	ILE	0	-0.017	-0.012	4.839	1.561	1.633	-0.001	-0.013	-0.058	0.000
89	A	89	LEU	0	0.006	0.002	8.189	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.022	-0.017	9.947	0.296	0.296	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.010	0.019	13.732	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.064	-0.055	15.731	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.705	-0.816	19.140	-0.287	-0.287	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.831	-0.910	20.828	-0.422	-0.422	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.047	0.014	22.926	0.030	0.030	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.896	-0.924	23.272	-0.275	-0.275	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.015	0.000	19.928	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.010	0.008	24.515	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.033	0.004	25.404	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.018	0.028	25.358	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.067	-0.029	21.573	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.055	0.028	17.903	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.875	0.935	16.148	0.269	0.269	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.079	0.045	10.687	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.843	0.924	11.945	0.817	0.817	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.064	0.042	7.782	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.021	0.031	11.333	0.187	0.187	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.008	-0.001	13.930	0.102	0.102	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.003	17.702	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.060	0.029	19.353	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.044	0.027	21.366	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.029	-0.014	23.859	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.001	-0.021	22.221	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.050	-0.007	23.359	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.061	0.050	22.555	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.008	-0.003	17.100	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.896	0.939	19.484	0.280	0.280	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.774	-0.875	21.732	-0.445	-0.445	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.021	0.013	15.400	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.027	-0.007	17.232	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.037	-0.007	18.291	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.826	0.892	19.220	0.412	0.412	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.021	0.006	12.669	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.009	0.003	15.669	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.071	-0.046	18.423	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.065	0.043	12.725	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.013	-0.004	15.038	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.066	-0.021	11.465	0.042	0.042	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.065	0.038	9.601	-0.261	-0.261	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.017	-0.015	4.772	1.354	1.415	-0.001	-0.005	-0.055	0.000
131	A	131	ARG	1	0.747	0.862	9.706	1.180	1.180	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.005	0.004	12.276	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.741	0.851	14.265	0.454	0.454	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.046	0.014	17.767	0.036	0.036	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.015	-0.016	20.165	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.015	-0.010	23.389	0.024	0.024	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.005	0.011	26.671	0.018	0.018	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.034	-0.005	28.824	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.030	0.005	31.686	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.024	0.019	34.928	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.808	-0.879	36.163	-0.125	-0.125	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.906	0.914	30.810	0.203	0.203	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.027	-0.017	35.767	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.878	0.924	37.373	0.107	0.107	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.004	0.007	30.935	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.035	0.021	32.498	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.036	0.015	33.542	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.022	-0.008	29.756	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.033	0.009	28.269	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.026	-0.011	30.051	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.060	0.042	32.290	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.930	0.968	32.111	0.059	0.059	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.000	0.016	29.492	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.013	-0.002	32.658	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.042	-0.002	33.495	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.000	0.003	33.195	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.794	-0.881	30.574	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.075	-0.055	27.803	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.841	0.902	28.231	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.003	-0.001	27.737	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.028	-0.019	23.940	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.815	-0.901	23.470	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.803	-0.880	23.394	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.030	-0.009	21.375	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.026	-0.011	19.208	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.793	-0.863	18.670	0.069	0.069	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.837	-0.913	17.548	0.093	0.093	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.008	0.003	15.299	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.002	0.009	14.136	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.936	0.946	14.540	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.090	-0.060	12.559	0.081	0.081	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.052	-0.036	9.580	0.026	0.026	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.895	-0.966	10.122	0.416	0.416	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.011	0.025	11.945	0.170	0.170	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.022	-0.001	7.004	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.019	-0.004	4.697	0.148	0.256	-0.001	-0.005	-0.102	0.000
177	A	177	THR	0	-0.023	-0.013	8.379	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.744	-0.843	11.510	0.840	0.840	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.001	12.736	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.017	0.004	16.305	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.003	-0.016	14.332	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.850	0.904	14.782	-0.565	-0.565	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.054	-0.012	17.416	-0.075	-0.075	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.009	-0.013	19.777	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.019	-0.011	17.106	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.867	0.917	20.459	-0.400	-0.400	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.034	-0.002	23.403	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.008	0.002	22.190	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.051	-0.008	23.890	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.025	0.005	25.738	-0.023	-0.023	0.000	0.000	0.000	0.000

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