FMO DATABASE

FMODB ID: YYK42

Calculation Name: 5BVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BVL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2200139.142204
FMO2-HF: Nuclear repulsion	2125147.427795
FMO2-HF: Total energy	-74991.714409
FMO2-MP2: Total energy	-75214.530793

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:ASP)

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

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.
160.884	165.638	5.672	-5.232	-5.197	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.869 / q_NPA : -0.920

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	ASP	-1	-0.907	-0.952	2.032	27.874	31.888	5.673	-5.124	-4.564	-0.025
4	A	4	GLU	-1	-0.906	-0.957	3.458	22.435	22.869	0.001	-0.089	-0.347	0.000
5	A	5	ALA	0	0.030	0.018	5.298	-3.924	-3.809	-0.001	-0.008	-0.106	0.000
6	A	6	TRP	0	-0.044	-0.031	7.267	-3.479	-3.479	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.811	0.898	7.969	-22.571	-22.571	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.026	-0.019	9.049	-2.828	-2.828	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.041	0.019	11.433	-1.885	-1.885	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.833	-0.881	12.828	16.910	16.910	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.035	-0.020	13.769	-2.128	-2.128	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.047	0.011	15.479	-1.112	-1.112	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.798	0.874	17.340	-16.081	-16.081	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.730	0.853	17.874	-15.103	-15.103	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.806	-0.890	19.476	12.489	12.489	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.026	0.008	21.696	-0.557	-0.557	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.046	-0.026	20.100	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.025	-0.013	21.976	-0.260	-0.260	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.031	-0.028	22.088	-0.460	-0.460	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.023	0.003	15.713	0.266	0.266	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.028	-0.016	16.409	-0.366	-0.366	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.065	-0.067	6.891	0.758	0.758	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.885	0.938	10.599	-24.899	-24.899	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.044	-0.050	7.450	4.495	4.495	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.869	-0.932	8.116	27.849	27.849	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.792	-0.879	8.607	26.190	26.190	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.059	0.014	10.419	-0.460	-0.460	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.891	0.943	12.251	-20.288	-20.288	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.726	-0.810	7.331	39.300	39.300	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.023	0.028	10.130	-1.143	-1.143	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.837	0.911	12.616	-16.875	-16.875	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.837	-0.928	12.110	17.958	17.958	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.048	0.041	11.406	-0.679	-0.679	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.013	0.025	13.390	-1.209	-1.209	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.785	0.890	16.816	-18.134	-18.134	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.743	0.835	13.413	-21.130	-21.130	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.057	-0.035	16.722	-0.644	-0.644	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.055	0.042	14.128	0.075	0.075	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.769	-0.858	16.283	14.795	14.795	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.029	-0.006	18.237	-0.581	-0.581	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.039	-0.027	14.882	1.275	1.275	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.013	-0.010	14.142	-1.040	-1.040	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.030	0.013	13.319	2.039	2.039	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.777	-0.867	12.076	22.742	22.742	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.021	-0.007	14.009	-0.479	-0.479	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.027	-0.017	12.441	0.457	0.457	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.875	-0.944	15.029	16.098	16.098	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.846	0.913	18.028	-14.041	-14.041	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.854	-0.902	20.347	13.914	13.914	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.838	-0.916	15.567	18.500	18.500	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.036	0.016	16.676	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.018	-0.032	17.580	-0.477	-0.477	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.852	0.921	19.870	-14.860	-14.860	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.081	-0.054	12.849	0.023	0.023	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.015	0.003	17.911	-0.159	-0.159	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.839	-0.916	20.185	12.302	12.302	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.048	-0.008	19.173	-1.030	-1.030	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.018	0.000	15.829	-0.316	-0.316	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.975	1.004	20.037	-11.913	-11.913	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.740	0.847	22.811	-13.682	-13.682	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.881	-0.935	19.891	14.805	14.805	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.032	-0.004	22.827	0.061	0.061	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.017	-0.013	20.121	-0.157	-0.157	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.022	-0.027	22.082	-0.132	-0.132	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.029	0.018	22.109	-0.339	-0.339	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.026	0.011	19.138	1.030	1.030	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.007	-0.012	18.348	-0.758	-0.758	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.021	-0.020	17.810	0.795	0.795	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.762	0.844	14.193	-21.553	-21.553	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.016	-0.021	18.955	0.742	0.742	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.867	-0.917	21.189	14.230	14.230	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.806	-0.866	23.375	10.960	10.960	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.051	-0.009	25.706	0.186	0.186	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.782	0.864	28.226	-11.084	-11.084	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.745	-0.855	23.102	13.624	13.624	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.008	0.011	22.525	0.148	0.148	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.862	0.916	25.192	-9.698	-9.698	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.839	-0.908	26.136	10.912	10.912	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.028	0.016	22.398	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.024	0.008	24.210	-0.069	-0.069	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.792	0.880	26.898	-10.514	-10.514	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.818	0.917	24.221	-12.329	-12.329	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.048	-0.045	24.929	0.053	0.053	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.005	0.008	22.013	0.189	0.189	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.853	-0.926	23.447	12.288	12.288	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.038	-0.019	22.192	-0.398	-0.398	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.044	-0.028	22.388	0.625	0.625	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.001	-0.005	18.153	-0.399	-0.399	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.017	0.004	21.759	0.383	0.383	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.794	-0.885	18.126	18.123	18.123	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.035	-0.011	21.534	-0.215	-0.215	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.015	-0.012	20.469	0.476	0.476	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.837	-0.906	23.568	10.498	10.498	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.797	0.878	26.883	-10.531	-10.531	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.863	-0.950	29.454	9.343	9.343	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.857	-0.917	29.202	9.803	9.803	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.035	0.029	26.509	0.124	0.124	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.022	-0.034	28.137	-0.148	-0.148	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.863	0.922	31.187	-9.616	-9.616	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.015	-0.005	26.868	-0.203	-0.203	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.002	0.015	28.864	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.834	-0.903	30.934	8.828	8.828	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.032	-0.009	32.233	-0.324	-0.324	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.030	0.005	27.175	-0.199	-0.199	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.895	0.959	31.878	-9.419	-9.419	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.745	0.865	34.677	-9.285	-9.285	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.817	-0.889	33.011	9.055	9.055	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.021	-0.002	35.066	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.028	-0.021	29.740	0.049	0.049	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.010	0.000	29.445	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.016	-0.009	26.965	0.048	0.048	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.019	0.007	26.384	0.566	0.566	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.001	0.001	23.311	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.015	-0.007	24.660	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.769	0.863	15.876	-18.698	-18.698	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.013	-0.016	22.064	-0.365	-0.365	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.826	-0.906	21.834	13.414	13.414	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.752	-0.835	23.023	10.269	10.269	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.027	0.000	26.815	-0.277	-0.277	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.780	0.857	28.664	-10.412	-10.412	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.767	-0.856	28.173	10.693	10.693	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.008	0.015	24.636	-0.212	-0.212	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.852	0.908	28.946	-8.912	-8.912	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.851	-0.911	32.604	8.533	8.533	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.028	0.008	29.447	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.024	0.001	31.416	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.768	0.865	32.613	-8.839	-8.839	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.807	0.909	33.555	-9.292	-9.292	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.038	-0.031	33.542	-0.112	-0.112	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.011	-0.007	28.210	0.163	0.163	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.869	-0.939	29.999	9.816	9.816	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.034	-0.005	23.703	0.093	0.093	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.024	-0.022	26.071	0.144	0.144	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.014	-0.010	19.248	0.148	0.148	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.038	0.016	21.573	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.815	-0.897	16.628	20.026	20.026	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.004	0.014	17.253	-0.718	-0.718	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.042	-0.033	14.274	1.089	1.089	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.870	-0.940	16.407	14.729	14.729	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.760	0.875	13.119	-20.587	-20.587	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.914	-0.965	18.347	12.035	12.035	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.818	-0.901	21.585	11.140	11.140	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.091	0.038	20.931	-0.475	-0.475	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.045	-0.023	20.163	-0.516	-0.516	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.850	0.911	24.628	-11.497	-11.497	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.041	-0.021	24.591	-0.467	-0.467	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.021	0.017	23.958	-0.230	-0.230	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.843	-0.915	27.063	10.169	10.169	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.035	-0.011	30.277	-0.655	-0.655	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.027	0.013	27.241	-0.336	-0.336	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.842	0.912	29.224	-10.728	-10.728	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.838	0.920	32.481	-8.781	-8.781	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.861	-0.922	34.032	8.433	8.433	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.002	0.010	34.790	-0.194	-0.194	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.025	-0.008	30.974	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.014	-0.023	31.594	0.209	0.209	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.012	0.010	26.925	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.002	0.012	25.325	0.318	0.318	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.015	-0.015	21.283	0.101	0.101	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.019	-0.001	17.675	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.774	0.885	11.317	-23.193	-23.193	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.013	-0.031	14.087	-0.242	-0.242	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.850	-0.900	9.072	24.206	24.206	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.764	-0.878	9.749	19.338	19.338	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.035	-0.002	11.967	-1.532	-1.532	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.845	0.908	12.707	-18.672	-18.672	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.746	-0.860	15.998	16.433	16.433	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.011	0.004	14.218	-0.930	-0.930	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.854	0.925	18.091	-13.521	-13.521	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.806	-0.902	20.371	11.247	11.247	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.016	0.007	20.917	-0.617	-0.617	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.009	0.001	22.048	-0.543	-0.543	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.743	0.860	23.711	-12.060	-12.060	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.782	0.893	25.836	-11.742	-11.742	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.009	0.006	26.872	-0.369	-0.369	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.023	-0.004	22.725	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.833	-0.908	24.106	11.395	11.395	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.019	0.009	20.317	0.266	0.266	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.019	-0.017	18.249	0.101	0.101	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.001	-0.006	13.924	0.676	0.676	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.015	0.002	11.205	-0.189	-0.189	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.795	-0.901	10.122	28.706	28.706	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.002	0.001	6.298	-0.718	-0.718	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.028	0.004	4.780	10.152	10.343	-0.001	-0.011	-0.180	0.000

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