FMO DATABASE

FMODB ID: PJM99

Calculation Name: 4RZ9-A-Xray13

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: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2103487.145194
FMO2-HF: Nuclear repulsion	2028606.686108
FMO2-HF: Total energy	-74880.459086
FMO2-MP2: Total energy	-75095.701642

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.
60.533	66.764	14.443	-6.249	-14.425	-0.064

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 : 1 / q_Mulliken : 0.803 / q_NPA : 0.897

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

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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	0.043	0.041	1.929	5.007	8.079	4.933	-2.788	-5.217	-0.016
4	A	4	ARG	1	0.954	0.967	2.064	59.386	60.848	8.800	-3.010	-7.253	-0.039
5	A	5	THR	0	0.047	0.007	3.475	2.183	2.254	0.061	0.146	-0.278	-0.001
6	A	6	VAL	0	0.004	0.031	6.937	-2.967	-2.967	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.940	0.950	9.593	21.734	21.734	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.933	-0.961	11.397	-19.425	-19.425	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.012	0.029	11.388	1.033	1.033	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.011	-0.003	13.463	-0.189	-0.189	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.086	-0.046	13.744	-0.305	-0.305	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.045	0.021	14.580	0.873	0.873	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.019	-0.001	15.767	-0.522	-0.522	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.004	0.006	17.464	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.010	-0.006	12.071	-1.266	-1.266	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.030	0.037	6.222	1.222	1.222	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.141	0.072	10.343	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.026	-0.002	4.938	1.210	1.210	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.153	-0.088	5.323	-0.358	-0.358	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.051	0.042	9.562	0.751	0.751	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.029	0.033	10.287	0.932	0.932	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.872	-0.938	9.938	-19.579	-19.579	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.979	0.986	5.576	24.921	24.921	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.025	-0.025	7.036	-1.722	-1.722	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.078	0.036	9.417	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.915	0.964	4.710	29.395	29.502	-0.001	-0.003	-0.102	0.000
27	A	27	THR	0	-0.074	-0.034	5.657	-1.782	-1.782	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.958	0.984	6.504	18.733	18.733	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.017	0.012	9.049	0.604	0.604	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.057	-0.047	3.007	-2.921	-1.402	0.650	-0.594	-1.575	-0.008
31	A	31	GLU	-1	-0.951	-0.962	7.589	-21.942	-21.942	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.044	-0.031	10.298	2.008	2.008	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.866	0.918	12.988	13.406	13.406	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.091	0.040	14.985	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.014	-0.008	7.034	0.209	0.209	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.872	0.926	10.867	20.597	20.597	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.855	-0.935	12.705	-15.307	-15.307	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.841	-0.893	15.904	-13.840	-13.840	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.033	-0.010	12.404	0.263	0.263	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.037	-0.008	11.340	-1.278	-1.278	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.020	-0.022	11.166	0.943	0.943	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.035	-0.010	12.740	0.647	0.647	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.046	0.037	13.433	-1.166	-1.166	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.038	0.006	16.043	0.365	0.365	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.872	-0.949	17.905	-11.881	-11.881	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.022	-0.001	18.357	0.228	0.228	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.051	-0.022	16.550	0.043	0.043	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.047	0.014	19.129	0.127	0.127	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.870	-0.931	22.050	-11.874	-11.874	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.831	0.896	18.206	14.232	14.232	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.014	-0.022	21.265	0.210	0.210	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.044	-0.016	22.451	0.483	0.483	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.967	-0.960	23.625	-11.643	-11.643	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.086	-0.030	20.209	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.908	0.938	24.238	10.541	10.541	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.079	-0.055	22.642	0.422	0.422	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.040	0.038	23.472	-0.467	-0.467	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.053	0.009	21.900	0.327	0.327	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.061	0.041	18.185	-0.423	-0.423	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.083	-0.052	14.738	-0.569	-0.569	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.029	0.010	17.868	0.732	0.732	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.029	0.019	19.800	-0.403	-0.403	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.008	0.001	20.560	-0.327	-0.327	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.012	-0.004	17.530	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.061	-0.031	13.719	-0.787	-0.787	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.957	0.976	15.043	12.232	12.232	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.026	0.017	12.863	0.525	0.525	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.003	-0.003	15.704	0.165	0.165	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.035	0.006	16.925	-0.693	-0.693	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.056	0.042	17.369	-0.627	-0.627	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.010	0.024	14.021	-0.512	-0.512	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.069	-0.031	12.877	-1.288	-1.288	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.038	0.016	12.981	-1.278	-1.278	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.039	0.025	15.152	-0.141	-0.141	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.044	-0.024	7.614	-0.618	-0.618	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.848	0.924	8.935	23.529	23.529	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.030	0.018	11.648	-0.549	-0.549	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.018	0.000	11.400	-0.266	-0.266	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.095	-0.048	5.680	1.449	1.449	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.008	-0.036	9.542	-1.322	-1.322	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.041	0.012	12.104	0.658	0.658	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.015	0.011	14.864	0.296	0.296	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.835	-0.910	18.009	-14.015	-14.015	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.847	0.903	21.248	11.109	11.109	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.900	-0.962	23.477	-11.204	-11.204	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.131	0.084	20.791	0.169	0.169	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.060	-0.024	19.539	0.141	0.141	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.042	-0.031	23.579	0.373	0.373	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.889	-0.945	26.472	-10.531	-10.531	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.049	-0.047	20.726	0.144	0.144	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.044	-0.019	25.575	0.293	0.293	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.920	0.951	28.385	9.308	9.308	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.033	0.042	28.708	0.504	0.504	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.917	-0.965	31.233	-8.514	-8.514	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.934	-0.944	32.011	-8.631	-8.631	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.062	-0.045	28.661	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.936	0.969	29.442	8.722	8.722	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.030	0.014	25.272	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.055	0.045	24.703	-0.415	-0.415	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.903	0.952	25.186	8.793	8.793	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.054	-0.024	25.706	-0.133	-0.133	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.004	0.002	18.574	-0.279	-0.279	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.014	0.001	21.570	-0.481	-0.481	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.025	0.011	23.283	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.031	0.007	18.891	-0.096	-0.096	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.050	0.009	15.202	-0.798	-0.798	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.027	0.016	19.856	-0.362	-0.362	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.851	0.921	22.570	11.597	11.597	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.072	-0.037	16.295	-0.159	-0.159	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.069	-0.055	16.605	-0.346	-0.346	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.028	0.029	19.308	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.002	-0.005	22.920	0.044	0.044	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.051	0.011	25.482	0.064	0.064	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.050	0.029	28.043	0.102	0.102	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.858	-0.935	26.581	-10.333	-10.333	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.062	-0.019	25.552	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.042	0.000	27.893	0.097	0.097	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.974	0.999	31.325	9.198	9.198	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.074	-0.060	28.134	0.188	0.188	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.016	0.001	26.347	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.735	-0.837	30.504	-8.241	-8.241	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.048	-0.013	33.199	0.199	0.199	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.032	-0.027	30.015	0.172	0.172	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.008	-0.011	34.019	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.051	-0.020	36.399	0.321	0.321	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.791	-0.861	34.170	-8.452	-8.452	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.050	0.017	36.156	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.762	0.863	33.514	8.598	8.598	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.984	0.996	35.064	7.386	7.386	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.048	-0.028	28.782	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.922	0.966	28.916	9.716	9.716	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.036	0.014	26.611	-0.487	-0.487	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.065	-0.036	23.110	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.047	0.028	24.150	-0.588	-0.588	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.929	0.970	19.361	12.422	12.422	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.009	-0.030	23.015	-0.517	-0.517	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.042	-0.027	24.509	0.068	0.068	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.902	-0.933	25.372	-9.182	-9.182	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.065	-0.044	25.946	-0.227	-0.227	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.868	-0.924	29.677	-8.943	-8.943	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.085	-0.065	31.050	-0.169	-0.169	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.025	0.039	29.345	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.041	0.011	33.337	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.067	-0.041	31.303	-0.240	-0.240	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.837	-0.930	31.850	-8.269	-8.269	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.810	-0.906	32.957	-8.310	-8.310	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.022	-0.014	23.551	-0.327	-0.327	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.046	-0.031	28.423	-0.363	-0.363	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.822	-0.905	30.032	-8.683	-8.683	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.944	-0.971	27.323	-10.134	-10.134	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.088	-0.044	23.871	-0.353	-0.353	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.031	-0.013	26.605	-0.299	-0.299	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.063	-0.021	29.253	0.118	0.118	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.028	-0.004	26.779	0.153	0.153	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.957	-0.980	24.286	-10.769	-10.769	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.886	0.935	19.802	12.177	12.177	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.113	0.070	21.216	0.333	0.333	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.041	-0.012	19.287	-0.427	-0.427	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.894	-0.955	17.375	-13.817	-13.817	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.037	-0.016	15.185	-0.895	-0.895	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.028	-0.018	17.134	0.701	0.701	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.003	0.012	18.257	-0.701	-0.701	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.004	0.005	18.290	0.241	0.241	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.941	0.962	20.726	11.687	11.687	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.028	0.036	24.076	-0.247	-0.247	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.018	0.005	26.774	0.282	0.282	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.979	0.984	29.993	9.176	9.176	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.831	0.863	33.167	7.937	7.937	0.000	0.000	0.000	0.000
169	A	169	TYR	0	0.059	0.027	35.225	-0.089	-0.089	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.019	-0.001	34.482	0.069	0.069	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.027	-0.023	31.442	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.856	-0.915	35.714	-7.481	-7.481	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.950	-0.979	39.211	-7.191	-7.191	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.085	-0.026	36.602	0.091	0.091	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.941	-0.972	38.266	-7.278	-7.278	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.100	-0.057	33.145	-0.186	-0.186	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.088	-0.056	33.725	-0.251	-0.251	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.948	-0.966	37.516	-7.027	-7.027	0.000	0.000	0.000	0.000
179	A	179	PRO	-1	-0.928	-0.944	40.430	-7.110	-7.110	0.000	0.000	0.000	0.000

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