FMO DATABASE

FMODB ID: VKKR1

Calculation Name: 3LCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LCY

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-27

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1963150.541293
FMO2-HF: Nuclear repulsion	1884666.687655
FMO2-HF: Total energy	-78483.853637
FMO2-MP2: Total energy	-78710.140299

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-6.044	-1.689	0.521	-2.454	-2.422	-0.004

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.023

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	4	SER	0	-0.039	-0.026	2.697	-1.009	2.100	0.128	-1.668	-1.569	0.005
4	A	5	GLY	0	0.050	0.028	2.778	-2.824	-1.578	0.393	-0.786	-0.853	-0.009
5	A	6	GLU	-1	-0.906	-0.906	5.476	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.065	0.044	9.218	0.031	0.031	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.041	-0.019	11.865	0.109	0.109	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.075	0.041	14.487	0.025	0.025	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.039	-0.027	16.569	0.042	0.042	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.895	0.944	15.703	0.149	0.149	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.797	0.889	21.482	0.097	0.097	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.766	-0.861	24.629	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.026	0.011	25.931	0.013	0.013	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.857	0.907	28.304	0.091	0.091	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.757	-0.866	32.030	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.034	-0.006	33.433	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.044	-0.025	36.486	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.003	-0.017	39.691	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.867	0.931	41.669	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.004	-0.010	43.791	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.005	0.002	43.881	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.867	-0.897	42.184	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.008	-0.005	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.014	0.021	36.358	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.018	-0.020	31.854	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.004	0.015	30.564	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.005	-0.016	27.411	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.030	-0.005	23.711	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.046	0.018	21.255	0.015	0.015	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.024	0.016	17.089	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.007	0.008	14.727	0.028	0.028	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.056	0.031	11.498	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.765	0.870	6.530	0.328	0.328	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.118	0.045	5.236	-0.361	-0.361	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.032	-0.015	7.798	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.060	-0.025	11.637	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.861	-0.904	13.861	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.101	-0.070	15.815	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.842	0.913	19.424	0.200	0.200	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.043	0.005	22.348	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.032	0.007	22.589	0.009	0.009	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.806	0.877	28.344	0.081	0.081	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.008	-0.013	32.154	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.025	0.018	30.932	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.930	0.972	30.130	0.085	0.085	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.766	-0.860	23.947	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.055	-0.025	28.056	0.011	0.011	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.032	0.014	27.226	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.040	0.011	26.662	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.013	-0.005	29.286	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.953	0.963	33.007	0.012	0.012	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.805	0.914	35.947	0.047	0.047	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.027	0.008	31.607	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.927	0.955	30.614	0.020	0.020	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.049	-0.018	25.485	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.009	0.023	25.665	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.052	0.001	19.438	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.794	-0.844	20.526	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.038	0.030	16.871	0.029	0.029	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.851	0.911	16.300	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.054	-0.066	18.449	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.832	0.891	17.749	0.135	0.135	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.003	0.007	23.152	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.026	0.047	26.861	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.041	-0.043	28.981	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.018	0.020	32.342	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.041	-0.017	35.165	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.013	-0.017	38.410	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.889	-0.935	40.846	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.927	-0.956	41.633	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.031	-0.002	43.373	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.841	-0.928	42.118	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.725	-0.855	38.711	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.848	-0.888	38.163	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.010	0.014	38.235	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.019	-0.027	32.401	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.046	-0.027	30.581	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.006	-0.010	25.739	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.084	-0.037	22.903	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.045	0.021	19.530	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.023	-0.013	17.239	0.022	0.022	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.031	-0.027	14.329	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.033	-0.044	9.627	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.895	-0.958	5.762	-2.009	-2.009	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.059	-0.014	6.837	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.004	0.000	9.498	0.136	0.136	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.902	-0.930	13.232	-0.385	-0.385	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.063	-0.018	16.127	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.812	-0.894	19.287	-0.179	-0.179	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.040	-0.019	22.782	0.012	0.012	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.065	0.003	25.328	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.106	-0.048	28.854	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.842	0.909	32.214	0.081	0.081	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.000	0.011	35.625	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.002	-0.009	37.379	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.031	0.031	40.960	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.040	-0.023	43.337	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.023	-0.003	46.502	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.028	0.018	49.666	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.050	-0.022	53.480	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.005	0.014	53.078	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.013	-0.002	55.569	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.003	-0.007	51.170	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.014	0.017	53.660	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.029	0.012	54.289	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.019	-0.012	51.699	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.028	-0.013	58.087	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.017	0.017	61.015	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.920	0.957	63.788	0.021	0.021	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.869	-0.932	67.407	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.800	0.892	70.544	0.016	0.016	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.006	0.006	64.183	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.019	-0.003	70.787	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.035	0.023	71.421	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.002	0.014	73.265	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.033	0.020	75.495	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.007	0.006	76.929	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.077	-0.047	72.129	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.000	-0.013	67.285	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.013	0.008	68.596	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.895	0.908	60.800	0.034	0.034	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.016	-0.005	64.118	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.023	0.022	55.221	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.029	-0.018	59.113	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.046	0.048	51.506	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.117	-0.081	51.996	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.033	0.023	49.571	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.007	-0.009	50.402	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.730	0.844	45.593	0.042	0.042	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.085	0.021	47.368	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.006	0.009	47.875	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.058	-0.005	50.379	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.020	0.015	54.080	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.011	0.008	53.801	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.065	-0.039	58.883	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	TRP	0	0.056	0.018	61.462	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.000	-0.001	65.568	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	HIS	1	0.817	0.909	69.327	0.021	0.021	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.021	0.015	72.541	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.021	0.003	73.272	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.850	0.929	71.477	0.023	0.023	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.036	0.026	66.116	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.036	-0.021	67.260	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.026	0.002	66.052	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.040	0.022	61.351	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.025	-0.013	65.615	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.779	-0.879	67.876	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	149	ASN	0	0.002	-0.015	69.868	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.016	0.003	67.269	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.002	-0.004	62.175	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.002	-0.016	60.521	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.872	-0.890	55.359	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.011	-0.013	55.962	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.056	0.035	50.387	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.847	-0.919	46.316	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.064	0.041	45.693	0.004	0.004	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.047	-0.066	50.978	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.020	0.007	54.724	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	HIS	0	0.000	-0.002	57.852	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.001	0.025	59.993	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.020	-0.013	63.123	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.037	-0.008	65.391	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.848	0.917	68.822	0.030	0.030	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.015	0.009	70.855	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.012	0.002	72.235	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.041	0.004	75.039	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.903	0.938	78.641	0.016	0.016	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.959	0.973	80.149	0.018	0.018	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.005	0.001	77.118	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.052	0.042	72.769	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.016	0.036	74.809	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.021	0.010	76.690	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.881	0.925	73.797	0.016	0.016	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.048	-0.049	69.156	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.799	0.906	66.591	0.020	0.020	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.022	0.026	61.578	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.045	0.001	62.744	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.034	0.024	56.500	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.041	-0.029	57.732	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.001	0.001	51.672	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.022	0.001	50.575	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.018	0.005	48.057	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.013	0.009	54.025	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.050	-0.037	57.470	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.019	0.016	58.755	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.860	-0.931	61.393	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.058	0.038	63.896	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.022	-0.014	65.628	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.012	0.017	65.455	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.818	-0.917	69.799	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.019	0.017	70.915	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.825	-0.900	73.494	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.033	-0.020	74.391	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.009	-0.005	77.281	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.871	-0.945	78.878	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.907	0.968	76.935	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)