FMO DATABASE

FMODB ID: M9MRZ

Calculation Name: 1IUH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IUH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHB1

Base Structure: X-ray

Registration Date: 2023-09-26

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1995811.033616
FMO2-HF: Nuclear repulsion	1924975.097939
FMO2-HF: Total energy	-70835.935677
FMO2-MP2: Total energy	-71049.831885

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.
-51.553	-46.943	29.58	-13.165	-21.024	-0.043

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 : 0.033 / q_NPA : 0.038

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	LEU	0	0.026	0.017	2.624	0.487	3.723	0.629	-1.372	-2.493	0.007
4	A	4	PHE	0	-0.086	-0.048	5.134	-0.618	-0.593	-0.001	-0.004	-0.020	0.000
5	A	5	TYR	0	0.090	0.046	8.806	0.415	0.415	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.079	-0.056	11.667	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.075	0.054	14.387	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.022	-0.024	12.983	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.001	-0.001	18.536	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.039	0.035	22.238	0.042	0.042	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.795	-0.884	25.254	0.395	0.395	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.807	-0.924	27.646	0.277	0.277	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.008	-0.003	25.345	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.777	0.870	22.511	-0.455	-0.455	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.024	0.024	26.100	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.085	0.044	29.726	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.020	-0.020	24.988	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.013	0.010	26.450	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.908	-0.942	28.548	0.192	0.192	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	-0.005	29.288	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.079	-0.073	23.645	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.056	-0.032	29.131	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.849	0.917	32.409	-0.182	-0.182	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.006	-0.004	27.964	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.963	0.986	30.773	-0.237	-0.237	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.017	0.011	32.031	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	0.003	32.002	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	ARG	1	1.015	0.989	30.213	-0.153	-0.153	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.007	0.026	28.360	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.048	-0.047	25.189	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.899	0.952	19.888	-0.452	-0.452	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.037	0.016	22.833	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.015	-0.014	18.262	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.018	0.012	18.490	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.097	0.043	20.391	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.048	0.017	19.049	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.063	-0.039	13.785	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.041	0.007	17.128	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.832	0.909	14.119	-0.655	-0.655	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.004	0.011	18.272	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.063	-0.035	13.027	0.104	0.104	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.027	0.024	15.078	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.038	0.025	12.384	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.088	-0.036	9.006	0.113	0.113	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.078	0.033	7.236	0.050	0.050	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.011	-0.001	7.765	-0.339	-0.339	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.877	-0.942	2.809	-6.278	-4.583	0.207	-0.893	-1.009	-0.009
48	A	48	ARG	1	0.829	0.908	2.743	4.743	6.102	0.096	-0.435	-1.020	0.000
49	A	49	PRO	0	0.054	0.040	1.926	-13.029	-13.018	7.108	-3.989	-3.131	-0.051
50	A	50	GLU	-1	-0.928	-0.995	2.203	-10.603	-8.940	4.948	-2.445	-4.166	-0.027
51	A	51	GLU	-1	-0.940	-0.963	3.813	-0.552	-0.299	0.006	-0.035	-0.224	0.000
52	A	52	GLU	-1	-0.693	-0.824	6.204	-2.217	-2.217	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.040	-0.025	2.989	0.193	0.321	3.071	-0.763	-2.436	-0.003
54	A	54	PRO	0	0.006	0.000	6.864	0.426	0.426	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.826	-0.904	10.025	-0.505	-0.505	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.043	-0.053	6.191	0.342	0.342	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	-0.008	7.978	0.224	0.224	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.012	0.010	11.479	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.031	-0.006	13.172	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.026	0.002	13.808	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.029	-0.033	14.444	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.746	0.842	17.071	0.154	0.154	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.032	0.017	16.973	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.000	0.004	18.826	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.910	0.958	20.702	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.039	-0.015	23.002	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.809	-0.889	23.356	0.059	0.059	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.043	0.036	24.903	0.023	0.023	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.006	-0.015	25.675	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.014	0.009	22.639	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.857	0.912	27.220	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.001	0.010	26.489	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.826	0.912	28.503	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.013	0.004	26.765	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.857	0.898	29.721	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.042	0.025	31.853	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.015	0.015	29.148	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.010	-0.007	28.880	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.010	-0.017	27.449	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.034	0.027	23.099	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.080	0.016	25.645	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.033	-0.012	27.836	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.789	-0.870	30.698	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.047	0.020	31.768	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.012	-0.016	28.989	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.011	0.018	27.897	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.943	0.964	18.039	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.078	-0.044	20.868	0.030	0.030	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.062	0.034	23.685	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.017	-0.020	23.420	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.082	0.046	25.067	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.817	0.892	25.222	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.020	0.015	24.829	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.851	-0.918	26.936	0.082	0.082	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.094	0.021	26.275	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.816	-0.904	26.799	0.038	0.038	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.065	0.033	25.302	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.052	-0.031	21.733	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.023	-0.008	21.635	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.876	0.912	22.729	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.026	0.016	18.888	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.060	-0.027	18.211	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.917	-0.954	18.716	-0.096	-0.096	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.022	0.010	19.962	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.035	-0.035	13.856	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.831	0.904	15.319	0.063	0.063	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.088	0.046	16.887	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.006	-0.001	16.712	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.011	-0.016	11.694	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.888	-0.954	14.126	-0.452	-0.452	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.883	-0.899	17.096	-0.289	-0.289	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.031	-0.002	10.531	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.000	-0.007	10.289	-0.092	-0.092	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.016	0.017	14.486	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.845	-0.906	17.442	-0.711	-0.711	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.798	-0.884	12.959	-1.205	-1.205	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.010	0.013	13.454	-0.133	-0.133	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.035	-0.027	14.512	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.703	0.810	13.138	0.985	0.985	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.032	0.016	10.231	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.043	-0.053	10.400	0.217	0.217	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.050	-0.017	13.405	0.135	0.135	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.004	0.018	13.105	0.046	0.046	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.829	-0.924	16.831	-0.291	-0.291	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.793	0.904	16.464	0.319	0.319	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.031	0.013	20.834	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.040	0.009	19.336	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.876	0.939	21.909	0.033	0.033	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.043	0.040	22.036	0.018	0.018	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.863	0.934	21.545	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.075	0.052	20.593	0.024	0.024	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.086	-0.037	19.550	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.039	0.039	21.416	0.036	0.036	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.029	0.010	23.115	0.029	0.029	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.917	0.941	17.937	-0.281	-0.281	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.926	0.983	22.609	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.960	0.985	19.624	-0.342	-0.342	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.000	0.013	24.339	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.008	-0.014	28.103	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.015	0.009	30.161	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.019	0.029	32.190	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.797	0.882	30.832	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.028	0.025	32.847	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.046	0.023	34.428	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.008	-0.006	34.276	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.004	0.000	32.515	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.003	-0.005	33.121	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.011	-0.016	29.774	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.017	0.019	33.797	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.038	0.023	30.218	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.785	-0.877	31.189	0.130	0.130	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.004	-0.003	23.568	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.076	0.032	27.838	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.080	-0.032	22.003	0.038	0.038	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.815	-0.930	23.816	0.236	0.236	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.006	0.002	20.366	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.068	-0.024	14.762	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.029	-0.007	12.709	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.061	0.048	7.189	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.067	-0.044	8.054	0.369	0.369	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.967	0.969	2.500	-20.004	-24.421	13.474	-3.075	-5.981	0.039
162	A	162	SER	0	-0.091	-0.064	5.126	-1.483	-1.483	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.757	-0.862	5.033	4.500	4.619	-0.001	-0.006	-0.111	0.000
164	A	164	LEU	0	-0.049	-0.018	7.271	-0.347	-0.347	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.945	0.963	9.611	-2.216	-2.216	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.053	0.016	12.962	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.948	0.972	16.703	-0.673	-0.673	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.049	-0.021	15.449	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.018	0.000	11.318	0.057	0.057	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.040	0.030	10.412	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.016	-0.024	9.455	0.066	0.066	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.002	-0.006	7.266	-0.119	-0.119	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.033	-0.013	7.958	0.707	0.707	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.003	0.009	4.068	-0.271	0.267	0.043	-0.148	-0.433	0.001
175	A	175	GLU	-1	-0.800	-0.891	8.256	0.295	0.295	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.888	0.932	11.693	-0.849	-0.849	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.045	0.028	11.850	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.005	-0.004	17.533	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.069	-0.027	21.217	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.780	0.853	23.071	-0.131	-0.131	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.009	0.025	25.422	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.806	-0.890	27.057	0.105	0.105	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.068	-0.013	28.648	-0.007	-0.007	0.000	0.000	0.000	0.000

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