FMO DATABASE

FMODB ID: 89Y5Y

Calculation Name: 4RZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RZ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NAV1

Base Structure: X-ray

Registration Date: 2023-09-23

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2107668.790849
FMO2-HF: Nuclear repulsion	2032786.887602
FMO2-HF: Total energy	-74881.903247
FMO2-MP2: Total energy	-75097.275388

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.
-27.228	-31.252	25.857	-8.637	-13.195	0.005

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 : 0.006 / 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	ASN	0	0.025	0.018	2.372	-4.270	-5.041	9.405	-3.561	-5.072	-0.015
4	A	4	ARG	1	0.873	0.910	1.906	-24.205	-29.051	15.965	-4.629	-6.491	0.025
5	A	5	THR	0	0.043	0.011	3.598	0.285	0.471	0.018	0.002	-0.206	0.000
6	A	6	VAL	0	0.003	0.026	7.248	0.105	0.105	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.901	0.944	9.905	-0.346	-0.346	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.881	-0.954	11.409	0.199	0.199	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.001	0.030	12.058	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.039	-0.021	14.046	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.037	-0.021	14.519	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.018	0.011	15.315	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.000	-0.008	16.322	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.006	0.013	18.079	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.038	-0.017	12.875	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.031	0.030	6.949	0.165	0.165	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.104	0.050	11.140	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.034	0.004	5.200	0.109	0.109	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.131	-0.083	5.942	-0.253	-0.253	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.057	0.046	10.351	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.016	0.030	10.278	0.037	0.037	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.719	-0.852	10.001	-1.083	-1.083	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.879	0.922	6.566	1.046	1.046	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.022	-0.020	7.150	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.026	0.014	9.536	0.061	0.061	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.892	0.951	5.124	1.857	1.857	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.028	-0.008	5.188	0.075	0.075	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.861	0.915	6.154	0.763	0.763	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.012	0.009	8.986	0.124	0.124	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.053	-0.043	2.698	-0.912	0.495	0.469	-0.449	-1.426	-0.005
31	A	31	GLU	-1	-0.849	-0.907	6.921	-0.320	-0.320	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.016	-0.013	8.866	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.813	0.873	12.146	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.099	0.033	15.049	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.009	-0.008	6.941	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.822	0.895	9.950	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.833	-0.894	12.064	0.096	0.096	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.871	-0.925	15.570	0.074	0.074	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.040	-0.012	12.581	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.032	-0.011	11.631	0.064	0.064	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.030	-0.026	11.627	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.036	0.002	13.219	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.048	0.019	14.092	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.046	0.010	16.422	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.906	-0.949	17.997	0.070	0.070	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.024	0.005	18.979	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.036	-0.021	16.697	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.030	0.014	19.338	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.864	-0.936	22.557	0.052	0.052	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.755	0.859	18.518	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.011	-0.017	21.322	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.042	-0.014	22.674	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.865	-0.907	22.521	0.044	0.044	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.080	-0.018	20.332	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.933	0.949	24.307	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.066	-0.052	22.056	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.049	0.049	23.458	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.042	0.000	21.918	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.045	0.021	18.088	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.064	-0.032	14.603	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.021	0.006	17.649	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.040	0.026	19.405	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.008	0.003	20.449	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.008	0.004	16.442	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.009	0.000	13.151	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.931	0.976	14.474	0.122	0.122	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.024	0.014	12.434	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.005	-0.009	15.222	0.036	0.036	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.029	0.005	16.508	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.081	0.047	17.450	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.005	0.034	13.975	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.081	-0.043	12.871	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.048	0.024	13.111	0.030	0.030	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.021	-0.002	15.372	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.041	-0.026	7.698	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.837	0.929	9.132	-0.440	-0.440	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.032	0.028	12.022	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.022	-0.014	11.909	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.083	-0.041	6.014	0.074	0.074	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.012	-0.026	9.517	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.031	-0.002	12.210	0.036	0.036	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.013	0.010	14.950	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.832	-0.909	18.046	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.841	0.891	21.322	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.880	-0.945	23.688	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.092	0.058	21.224	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.041	-0.019	19.972	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.055	-0.028	24.015	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.899	-0.954	26.971	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.035	-0.036	21.009	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.053	-0.026	25.851	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.896	0.949	28.554	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.047	0.029	29.659	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.913	-0.959	31.607	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.893	-0.912	32.309	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.004	-0.011	28.580	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.935	0.962	29.273	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.018	-0.002	25.378	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.060	0.051	24.721	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.841	0.916	25.231	0.019	0.019	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.036	-0.014	25.590	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.013	0.003	18.747	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.040	0.014	21.730	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.002	0.000	23.536	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.042	0.012	18.867	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.040	0.000	15.706	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.022	0.027	20.092	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.823	0.907	22.986	0.127	0.127	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.046	-0.024	16.544	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.089	-0.062	17.108	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.028	0.026	19.822	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.046	-0.051	23.557	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.040	0.003	26.137	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.055	0.029	28.464	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.803	-0.877	26.846	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.029	-0.007	26.154	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.052	-0.001	28.374	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.956	0.983	31.725	0.027	0.027	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.066	-0.039	29.002	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.002	0.007	26.875	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.748	-0.843	30.994	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.043	-0.027	33.845	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.019	-0.005	30.641	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.000	-0.034	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.078	-0.037	36.633	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.768	-0.844	34.570	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.021	0.016	35.826	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.706	0.820	34.084	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.972	0.985	34.675	0.033	0.033	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.032	-0.020	28.665	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.810	0.941	27.527	0.050	0.050	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.062	0.026	26.690	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.066	-0.050	22.533	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.022	0.015	24.153	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.907	0.946	19.386	0.225	0.225	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.013	-0.021	22.700	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.053	-0.036	23.925	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.868	-0.920	24.891	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.029	-0.034	25.189	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.837	-0.898	29.235	-0.089	-0.089	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.082	-0.062	30.989	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.029	0.045	28.910	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.003	-0.013	33.148	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.016	-0.023	30.913	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.824	-0.924	31.658	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.828	-0.907	32.932	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.003	-0.021	23.391	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.014	-0.015	28.276	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.807	-0.872	30.111	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.874	-0.919	27.359	-0.117	-0.117	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.072	-0.037	23.661	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.035	-0.010	26.631	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.099	-0.056	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.042	-0.028	26.691	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.964	-0.981	24.544	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.824	0.900	17.955	0.250	0.250	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.096	0.060	21.230	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.048	-0.009	19.143	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.848	-0.941	17.285	-0.254	-0.254	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.018	0.005	15.270	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.022	-0.010	17.256	0.026	0.026	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.019	0.017	18.669	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.014	-0.001	18.967	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.958	0.967	21.502	0.150	0.150	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.002	0.027	24.905	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.025	0.015	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.940	0.974	30.272	0.098	0.098	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.792	0.844	33.755	0.046	0.046	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.080	0.040	35.682	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.011	0.007	35.190	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.043	-0.025	31.848	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.872	-0.924	36.315	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.950	-0.990	39.880	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.059	-0.019	37.294	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.942	-0.970	38.393	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.073	-0.043	33.700	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.076	-0.042	34.212	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.899	-0.937	38.038	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.027	0.007	40.925	-0.001	-0.001	0.000	0.000	0.000	0.000

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