FMO DATABASE

FMODB ID: KG8G3

Calculation Name: 4OPA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPA

Chain ID: B

ChEMBL ID:

UniProt ID: Q20NS3

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1982274.767632
FMO2-HF: Nuclear repulsion	1903423.625775
FMO2-HF: Total energy	-78851.141857
FMO2-MP2: Total energy	-79078.755113

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(B:2:ASP)

Summations of interaction energy for fragment #1(B:2: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.
16.239	18.348	5.191	-2.844	-4.456	0.013

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.864 / q_NPA : -0.946

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	B	4	ASN	0	0.085	0.014	3.599	-16.223	-12.599	0.086	-1.943	-1.767	0.016
4	B	5	THR	0	-0.088	-0.009	1.979	-7.968	-9.902	5.106	-0.801	-2.371	-0.003
5	B	6	VAL	0	0.082	0.023	4.613	-6.170	-5.751	-0.001	-0.100	-0.318	0.000
6	B	7	SER	0	-0.058	-0.014	6.663	-5.512	-5.512	0.000	0.000	0.000	0.000
7	B	8	SER	0	-0.028	-0.025	7.565	-4.227	-4.227	0.000	0.000	0.000	0.000
8	B	9	PHE	0	-0.030	-0.015	8.674	-2.541	-2.541	0.000	0.000	0.000	0.000
9	B	10	GLN	0	0.049	0.024	10.158	-3.504	-3.504	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.049	0.028	12.345	-1.861	-1.861	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.802	-0.853	12.684	18.816	18.816	0.000	0.000	0.000	0.000
12	B	13	CYS	0	-0.067	-0.027	14.278	-1.458	-1.458	0.000	0.000	0.000	0.000
13	B	14	PHE	0	0.027	0.007	16.802	-1.391	-1.391	0.000	0.000	0.000	0.000
14	B	15	LEU	0	0.011	-0.006	17.512	-1.151	-1.151	0.000	0.000	0.000	0.000
15	B	16	TRP	0	-0.075	-0.044	19.122	-0.962	-0.962	0.000	0.000	0.000	0.000
16	B	17	HIS	0	0.038	0.017	20.963	-0.764	-0.764	0.000	0.000	0.000	0.000
17	B	18	VAL	0	-0.049	-0.023	22.290	-0.736	-0.736	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.867	0.935	20.309	-13.951	-13.951	0.000	0.000	0.000	0.000
19	B	20	LYS	1	0.834	0.929	25.089	-11.227	-11.227	0.000	0.000	0.000	0.000
20	B	21	ARG	1	0.969	0.988	25.824	-12.037	-12.037	0.000	0.000	0.000	0.000
21	B	22	PHE	0	-0.002	0.001	28.535	-0.360	-0.360	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.018	-0.033	29.424	-0.340	-0.340	0.000	0.000	0.000	0.000
23	B	24	ASP	-1	-0.869	-0.931	31.035	9.921	9.921	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.095	-0.034	33.010	-0.196	-0.196	0.000	0.000	0.000	0.000
25	B	26	GLU	-1	-0.961	-0.977	34.764	7.791	7.791	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.043	-0.016	33.589	-0.181	-0.181	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.055	-0.016	31.799	0.000	0.000	0.000	0.000	0.000	0.000
28	B	29	ASP	-1	-0.836	-0.927	32.255	9.026	9.026	0.000	0.000	0.000	0.000
29	B	30	ALA	0	0.029	-0.004	32.297	0.247	0.247	0.000	0.000	0.000	0.000
30	B	31	PRO	0	0.049	0.030	30.135	0.296	0.296	0.000	0.000	0.000	0.000
31	B	32	PHE	0	0.018	0.006	26.686	0.540	0.540	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.045	0.024	27.361	0.484	0.484	0.000	0.000	0.000	0.000
33	B	34	ASP	-1	-0.940	-0.958	27.984	9.960	9.960	0.000	0.000	0.000	0.000
34	B	35	ARG	1	0.936	0.952	23.425	-10.533	-10.533	0.000	0.000	0.000	0.000
35	B	36	LEU	0	-0.018	0.001	23.438	0.559	0.559	0.000	0.000	0.000	0.000
36	B	37	ARG	1	0.925	0.956	23.751	-9.708	-9.708	0.000	0.000	0.000	0.000
37	B	38	ALA	0	-0.009	-0.003	22.936	0.329	0.329	0.000	0.000	0.000	0.000
38	B	39	ASP	-1	-0.769	-0.897	19.338	14.443	14.443	0.000	0.000	0.000	0.000
39	B	40	GLN	0	-0.021	0.006	18.959	0.748	0.748	0.000	0.000	0.000	0.000
40	B	41	ALA	0	-0.047	-0.025	20.133	0.514	0.514	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.007	-0.005	16.458	0.815	0.815	0.000	0.000	0.000	0.000
42	B	43	LEU	0	0.001	-0.005	14.453	1.099	1.099	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.952	0.969	15.779	-12.279	-12.279	0.000	0.000	0.000	0.000
44	B	45	GLY	0	0.002	0.021	16.377	0.314	0.314	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.831	0.874	10.832	-20.962	-20.962	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.036	0.026	11.327	2.046	2.046	0.000	0.000	0.000	0.000
47	B	48	SER	0	-0.027	-0.015	13.506	-0.142	-0.142	0.000	0.000	0.000	0.000
48	B	49	THR	0	-0.059	-0.031	10.020	-0.072	-0.072	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.051	-0.010	6.101	1.189	1.189	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.009	0.026	9.265	1.778	1.778	0.000	0.000	0.000	0.000
51	B	52	LEU	0	-0.058	-0.049	8.643	1.176	1.176	0.000	0.000	0.000	0.000
52	B	53	ASP	-1	-0.851	-0.905	12.865	16.278	16.278	0.000	0.000	0.000	0.000
53	B	54	ILE	0	0.020	0.000	16.014	0.579	0.579	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.902	-0.929	17.636	14.644	14.644	0.000	0.000	0.000	0.000
55	B	56	THR	0	0.032	0.005	16.201	-0.214	-0.214	0.000	0.000	0.000	0.000
56	B	57	ALA	0	0.002	-0.001	13.895	0.536	0.536	0.000	0.000	0.000	0.000
57	B	58	THR	0	-0.022	-0.036	15.362	0.179	0.179	0.000	0.000	0.000	0.000
58	B	59	ARG	1	0.860	0.931	18.276	-14.759	-14.759	0.000	0.000	0.000	0.000
59	B	60	ALA	0	-0.018	-0.014	13.524	-0.317	-0.317	0.000	0.000	0.000	0.000
60	B	61	GLY	0	0.062	0.014	15.399	0.224	0.224	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.853	0.929	16.173	-14.332	-14.332	0.000	0.000	0.000	0.000
62	B	63	GLN	0	0.021	0.008	15.388	-1.372	-1.372	0.000	0.000	0.000	0.000
63	B	64	ILE	0	-0.056	-0.015	12.527	-0.143	-0.143	0.000	0.000	0.000	0.000
64	B	65	VAL	0	0.019	0.004	16.720	-0.282	-0.282	0.000	0.000	0.000	0.000
65	B	66	GLU	-1	-0.871	-0.946	19.616	13.230	13.230	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.916	0.968	16.241	-18.943	-18.943	0.000	0.000	0.000	0.000
67	B	68	ILE	0	0.011	0.009	16.967	-0.379	-0.379	0.000	0.000	0.000	0.000
68	B	69	LEU	0	-0.023	-0.018	20.987	-0.524	-0.524	0.000	0.000	0.000	0.000
69	B	70	GLU	-1	-0.827	-0.897	23.783	11.171	11.171	0.000	0.000	0.000	0.000
70	B	71	GLU	-1	-1.001	-1.016	20.109	15.791	15.791	0.000	0.000	0.000	0.000
71	B	72	GLU	-1	-0.953	-0.944	24.409	12.421	12.421	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.014	-0.027	25.942	-0.464	-0.464	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.893	-0.958	28.359	10.066	10.066	0.000	0.000	0.000	0.000
74	B	75	GLU	-1	-0.862	-0.950	30.797	9.730	9.730	0.000	0.000	0.000	0.000
75	B	76	ALA	0	-0.077	-0.023	32.657	0.001	0.001	0.000	0.000	0.000	0.000
76	B	77	LEU	0	-0.057	-0.032	27.398	-0.037	-0.037	0.000	0.000	0.000	0.000
77	B	78	LYS	1	0.839	0.957	28.111	-10.279	-10.279	0.000	0.000	0.000	0.000
78	B	79	MET	0	-0.112	-0.064	27.445	-0.336	-0.336	0.000	0.000	0.000	0.000
79	B	80	PRO	0	0.030	0.024	27.551	0.374	0.374	0.000	0.000	0.000	0.000
80	B	81	ALA	0	-0.014	-0.024	25.051	-0.121	-0.121	0.000	0.000	0.000	0.000
81	B	82	SER	0	-0.064	-0.025	27.082	0.057	0.057	0.000	0.000	0.000	0.000
82	B	83	ARG	1	0.815	0.896	29.202	-10.963	-10.963	0.000	0.000	0.000	0.000
83	B	84	TYR	0	0.022	0.001	31.592	0.051	0.051	0.000	0.000	0.000	0.000
84	B	85	LEU	0	-0.025	-0.002	31.272	-0.117	-0.117	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.025	-0.028	35.537	-0.087	-0.087	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.735	-0.807	37.494	8.705	8.705	0.000	0.000	0.000	0.000
87	B	88	MET	0	-0.078	-0.025	40.229	-0.270	-0.270	0.000	0.000	0.000	0.000
88	B	89	THR	0	-0.002	-0.004	43.435	0.012	0.012	0.000	0.000	0.000	0.000
89	B	90	LEU	0	0.027	-0.007	46.004	0.063	0.063	0.000	0.000	0.000	0.000
90	B	91	GLU	-1	-0.797	-0.881	47.632	6.294	6.294	0.000	0.000	0.000	0.000
91	B	92	GLU	-1	-0.828	-0.911	46.252	7.002	7.002	0.000	0.000	0.000	0.000
92	B	93	MET	0	-0.041	-0.026	42.145	0.079	0.079	0.000	0.000	0.000	0.000
93	B	94	SER	0	-0.105	-0.030	45.980	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	95	ARG	1	0.786	0.877	49.185	-6.418	-6.418	0.000	0.000	0.000	0.000
95	B	96	ASP	-1	-0.887	-0.929	50.349	6.223	6.223	0.000	0.000	0.000	0.000
96	B	97	TRP	0	-0.043	-0.035	46.828	-0.065	-0.065	0.000	0.000	0.000	0.000
97	B	98	PHE	0	-0.027	-0.028	52.367	0.008	0.008	0.000	0.000	0.000	0.000
98	B	99	MET	0	-0.039	0.007	49.000	0.074	0.074	0.000	0.000	0.000	0.000
99	B	100	LEU	0	-0.015	-0.010	53.021	-0.102	-0.102	0.000	0.000	0.000	0.000
100	B	101	MET	0	-0.070	-0.039	53.929	-0.102	-0.102	0.000	0.000	0.000	0.000
101	B	102	PRO	0	0.010	-0.002	51.110	0.148	0.148	0.000	0.000	0.000	0.000
102	B	103	LYS	1	0.958	0.995	45.057	-7.159	-7.159	0.000	0.000	0.000	0.000
103	B	104	GLN	0	-0.010	-0.014	45.139	0.080	0.080	0.000	0.000	0.000	0.000
104	B	105	LYS	1	0.928	0.965	37.607	-8.529	-8.529	0.000	0.000	0.000	0.000
105	B	106	VAL	0	0.010	0.015	39.511	0.074	0.074	0.000	0.000	0.000	0.000
106	B	107	ALA	0	-0.060	-0.038	35.555	0.009	0.009	0.000	0.000	0.000	0.000
107	B	108	GLY	0	0.036	0.021	34.588	0.175	0.175	0.000	0.000	0.000	0.000
108	B	109	SER	0	0.033	-0.025	34.437	0.063	0.063	0.000	0.000	0.000	0.000
109	B	110	LEU	0	0.042	0.032	33.312	-0.027	-0.027	0.000	0.000	0.000	0.000
110	B	111	CYS	0	-0.077	-0.031	37.594	-0.151	-0.151	0.000	0.000	0.000	0.000
111	B	112	ILE	0	0.002	0.006	37.106	0.065	0.065	0.000	0.000	0.000	0.000
112	B	113	ARG	1	0.922	0.945	41.236	-7.214	-7.214	0.000	0.000	0.000	0.000
113	B	114	MET	0	0.015	0.033	42.840	0.114	0.114	0.000	0.000	0.000	0.000
114	B	115	ASP	-1	-0.753	-0.867	46.503	6.072	6.072	0.000	0.000	0.000	0.000
115	B	116	GLN	0	0.012	-0.018	49.071	0.111	0.111	0.000	0.000	0.000	0.000
116	B	117	ALA	0	-0.020	-0.001	51.091	-0.037	-0.037	0.000	0.000	0.000	0.000
117	B	118	ILE	0	-0.065	-0.020	49.750	-0.099	-0.099	0.000	0.000	0.000	0.000
118	B	119	MET	0	0.041	0.010	50.625	0.059	0.059	0.000	0.000	0.000	0.000
119	B	120	ASP	-1	-0.940	-0.951	50.899	6.093	6.093	0.000	0.000	0.000	0.000
120	B	121	LYS	1	0.915	0.959	50.011	-6.129	-6.129	0.000	0.000	0.000	0.000
121	B	122	ASN	0	-0.032	-0.015	47.101	0.309	0.309	0.000	0.000	0.000	0.000
122	B	123	ILE	0	-0.015	-0.014	43.595	-0.070	-0.070	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.086	-0.020	40.320	0.180	0.180	0.000	0.000	0.000	0.000
124	B	125	LEU	0	-0.004	0.004	37.582	-0.127	-0.127	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.898	0.941	39.044	-7.256	-7.256	0.000	0.000	0.000	0.000
126	B	127	ALA	0	0.022	-0.011	36.238	-0.073	-0.073	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.024	0.028	37.616	0.103	0.103	0.000	0.000	0.000	0.000
128	B	129	PHE	0	-0.006	-0.034	30.505	0.019	0.019	0.000	0.000	0.000	0.000
129	B	130	SER	0	0.052	0.023	31.416	-0.169	-0.169	0.000	0.000	0.000	0.000
130	B	131	VAL	0	-0.021	-0.012	26.894	0.176	0.176	0.000	0.000	0.000	0.000
131	B	132	ILE	0	0.034	0.006	24.181	-0.204	-0.204	0.000	0.000	0.000	0.000
132	B	133	PHE	0	0.030	0.015	20.349	0.628	0.628	0.000	0.000	0.000	0.000
133	B	134	ASP	-1	-0.861	-0.952	21.188	14.028	14.028	0.000	0.000	0.000	0.000
134	B	135	ARG	1	0.910	0.978	18.595	-15.726	-15.726	0.000	0.000	0.000	0.000
135	B	136	LEU	0	-0.008	0.008	24.000	-0.299	-0.299	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.852	-0.913	26.402	11.435	11.435	0.000	0.000	0.000	0.000
137	B	138	THR	0	-0.014	-0.002	28.095	-0.111	-0.111	0.000	0.000	0.000	0.000
138	B	139	LEU	0	0.003	0.004	31.659	-0.174	-0.174	0.000	0.000	0.000	0.000
139	B	140	ILE	0	-0.088	-0.018	34.295	-0.102	-0.102	0.000	0.000	0.000	0.000
140	B	141	LEU	0	-0.041	-0.038	37.885	-0.173	-0.173	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.021	0.028	36.428	0.114	0.114	0.000	0.000	0.000	0.000
142	B	143	ARG	1	0.793	0.874	39.611	-7.100	-7.100	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.002	0.008	42.280	0.138	0.138	0.000	0.000	0.000	0.000
144	B	145	PHE	0	-0.022	-0.024	43.922	-0.172	-0.172	0.000	0.000	0.000	0.000
145	B	146	THR	0	0.029	0.018	46.580	0.061	0.061	0.000	0.000	0.000	0.000
146	B	147	GLU	-1	-0.883	-0.950	49.358	6.491	6.491	0.000	0.000	0.000	0.000
147	B	148	GLU	-1	-0.951	-0.976	50.464	6.026	6.026	0.000	0.000	0.000	0.000
148	B	149	GLY	0	-0.001	0.006	49.989	-0.078	-0.078	0.000	0.000	0.000	0.000
149	B	150	ALA	0	-0.006	0.001	50.842	0.025	0.025	0.000	0.000	0.000	0.000
150	B	151	ILE	0	0.000	0.004	47.034	0.111	0.111	0.000	0.000	0.000	0.000
151	B	152	VAL	0	0.011	0.003	46.819	-0.123	-0.123	0.000	0.000	0.000	0.000
152	B	153	GLY	0	0.012	-0.009	44.721	0.021	0.021	0.000	0.000	0.000	0.000
153	B	154	GLU	-1	-0.841	-0.927	42.814	7.169	7.169	0.000	0.000	0.000	0.000
154	B	155	ILE	0	0.021	0.023	36.454	0.034	0.034	0.000	0.000	0.000	0.000
155	B	156	SER	0	0.003	-0.013	39.706	-0.030	-0.030	0.000	0.000	0.000	0.000
156	B	157	PRO	0	0.029	0.031	36.783	-0.022	-0.022	0.000	0.000	0.000	0.000
157	B	158	LEU	0	-0.061	-0.023	38.230	-0.275	-0.275	0.000	0.000	0.000	0.000
158	B	159	PRO	0	0.009	-0.007	38.846	0.168	0.168	0.000	0.000	0.000	0.000
159	B	160	SER	0	-0.036	-0.005	40.275	0.108	0.108	0.000	0.000	0.000	0.000
160	B	161	LEU	0	-0.043	-0.007	37.151	-0.007	-0.007	0.000	0.000	0.000	0.000
161	B	162	PRO	0	0.023	0.009	32.787	0.049	0.049	0.000	0.000	0.000	0.000
162	B	163	GLY	0	0.034	0.044	31.466	-0.138	-0.138	0.000	0.000	0.000	0.000
163	B	164	HIS	0	0.020	0.016	30.896	0.150	0.150	0.000	0.000	0.000	0.000
164	B	165	THR	0	-0.002	-0.004	25.814	0.294	0.294	0.000	0.000	0.000	0.000
165	B	166	ASP	-1	-0.819	-0.932	23.969	13.022	13.022	0.000	0.000	0.000	0.000
166	B	167	GLU	-1	-0.873	-0.930	23.258	13.205	13.205	0.000	0.000	0.000	0.000
167	B	168	ASP	-1	-0.872	-0.936	26.699	10.453	10.453	0.000	0.000	0.000	0.000
168	B	169	VAL	0	-0.019	-0.011	29.733	-0.431	-0.431	0.000	0.000	0.000	0.000
169	B	170	LYS	1	0.898	0.955	24.629	-13.081	-13.081	0.000	0.000	0.000	0.000
170	B	171	ASN	0	-0.011	-0.017	28.350	-0.324	-0.324	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.032	-0.022	31.407	-0.338	-0.338	0.000	0.000	0.000	0.000
172	B	173	ILE	0	0.009	-0.002	32.592	-0.371	-0.371	0.000	0.000	0.000	0.000
173	B	174	GLY	0	0.028	0.025	33.638	-0.255	-0.255	0.000	0.000	0.000	0.000
174	B	175	VAL	0	-0.082	-0.048	34.853	-0.284	-0.284	0.000	0.000	0.000	0.000
175	B	176	LEU	0	-0.024	-0.004	37.464	-0.286	-0.286	0.000	0.000	0.000	0.000
176	B	177	ILE	0	0.019	0.005	35.848	-0.218	-0.218	0.000	0.000	0.000	0.000
177	B	178	GLY	0	0.067	0.046	38.766	-0.159	-0.159	0.000	0.000	0.000	0.000
178	B	179	GLY	0	-0.081	-0.081	40.195	-0.223	-0.223	0.000	0.000	0.000	0.000
179	B	180	LEU	0	0.001	-0.012	42.280	-0.197	-0.197	0.000	0.000	0.000	0.000
180	B	181	GLU	-1	-0.850	-0.934	40.259	7.973	7.973	0.000	0.000	0.000	0.000
181	B	182	TRP	0	-0.105	-0.041	41.843	-0.174	-0.174	0.000	0.000	0.000	0.000
182	B	183	ASN	0	-0.125	-0.050	45.938	-0.114	-0.114	0.000	0.000	0.000	0.000
183	B	184	ASP	-1	-0.891	-0.950	47.630	6.442	6.442	0.000	0.000	0.000	0.000
184	B	185	ASN	0	-0.084	-0.045	46.260	-0.207	-0.207	0.000	0.000	0.000	0.000
185	B	186	THR	0	0.022	0.011	43.980	0.164	0.164	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.006	-0.004	40.344	-0.076	-0.076	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.937	0.970	39.645	-7.143	-7.143	0.000	0.000	0.000	0.000
188	B	189	VAL	0	0.050	0.021	34.403	-0.110	-0.110	0.000	0.000	0.000	0.000
189	B	190	SER	0	-0.030	-0.034	36.607	0.072	0.072	0.000	0.000	0.000	0.000
190	B	191	GLU	-1	-0.892	-0.960	33.066	10.163	10.163	0.000	0.000	0.000	0.000
191	B	192	THR	0	0.044	-0.002	32.733	0.377	0.377	0.000	0.000	0.000	0.000
192	B	193	LEU	0	-0.016	-0.010	31.504	0.428	0.428	0.000	0.000	0.000	0.000
193	B	194	GLN	0	-0.090	-0.045	31.117	0.466	0.466	0.000	0.000	0.000	0.000
194	B	195	ARG	1	0.907	0.974	26.409	-11.215	-11.215	0.000	0.000	0.000	0.000
195	B	196	PHE	0	-0.077	-0.044	26.224	0.463	0.463	0.000	0.000	0.000	0.000
196	B	197	ALA	0	0.009	0.003	27.104	0.354	0.354	0.000	0.000	0.000	0.000
197	B	198	TRP	0	-0.061	-0.021	25.242	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)