FMO DATABASE

FMODB ID: JQV59

Calculation Name: 3EXR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXR

Chain ID: B

ChEMBL ID:

UniProt ID: Q93DA8

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	OptHSide
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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2492042.473132
FMO2-HF: Nuclear repulsion	2409614.839395
FMO2-HF: Total energy	-82427.633738
FMO2-MP2: Total energy	-82668.000938

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:4:GLN)

Summations of interaction energy for fragment #1(B:4:GLN)

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.
-23.37	-16.437	0.412	-3.528	-3.817	-0.002

Interaction energy analysis for fragmet #1(B:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.004

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	6	PRO	0	0.046	0.037	3.136	-8.134	-4.404	0.272	-1.961	-2.041	-0.001
4	B	7	ASN	0	-0.059	-0.033	3.244	-2.278	-1.360	0.043	-0.321	-0.640	-0.002
5	B	8	LEU	0	-0.029	-0.007	5.004	1.028	1.087	-0.001	-0.003	-0.056	0.000
6	B	9	GLN	0	0.005	-0.025	7.540	-0.735	-0.735	0.000	0.000	0.000	0.000
7	B	10	VAL	0	-0.034	-0.020	9.988	0.305	0.305	0.000	0.000	0.000	0.000
8	B	11	ALA	0	0.042	0.026	13.317	-0.076	-0.076	0.000	0.000	0.000	0.000
9	B	12	LEU	0	-0.074	-0.037	16.466	0.129	0.129	0.000	0.000	0.000	0.000
10	B	13	ASP	-1	-0.880	-0.950	19.359	-0.591	-0.591	0.000	0.000	0.000	0.000
11	B	14	HIS	0	-0.003	-0.007	20.725	0.026	0.026	0.000	0.000	0.000	0.000
12	B	15	SER	0	0.052	0.019	25.062	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	16	ASN	0	-0.022	-0.018	27.428	0.016	0.016	0.000	0.000	0.000	0.000
14	B	17	LEU	0	0.133	0.070	25.413	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	18	LYS	1	0.990	0.991	25.327	0.161	0.161	0.000	0.000	0.000	0.000
16	B	19	GLY	0	-0.017	0.008	25.393	0.005	0.005	0.000	0.000	0.000	0.000
17	B	20	ALA	0	0.063	0.024	21.552	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	21	ILE	0	0.030	0.017	20.656	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	22	THR	0	-0.037	-0.037	21.062	0.008	0.008	0.000	0.000	0.000	0.000
20	B	23	ALA	0	-0.012	0.000	19.726	0.019	0.019	0.000	0.000	0.000	0.000
21	B	24	ALA	0	0.046	0.037	16.742	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	25	VAL	0	0.004	-0.003	16.388	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	26	SER	0	-0.117	-0.064	17.950	0.048	0.048	0.000	0.000	0.000	0.000
24	B	27	VAL	0	0.008	-0.017	13.903	0.069	0.069	0.000	0.000	0.000	0.000
25	B	28	GLY	0	0.048	0.038	12.742	-0.026	-0.026	0.000	0.000	0.000	0.000
26	B	29	ASN	0	0.011	-0.019	11.214	-0.229	-0.229	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.863	-0.901	10.321	0.554	0.554	0.000	0.000	0.000	0.000
28	B	31	VAL	0	-0.038	-0.003	8.133	0.144	0.144	0.000	0.000	0.000	0.000
29	B	32	ASP	-1	-0.762	-0.855	3.311	-5.547	-4.566	0.019	-0.609	-0.391	-0.005
30	B	33	VAL	0	-0.016	-0.004	6.046	-0.128	-0.128	0.000	0.000	0.000	0.000
31	B	34	ILE	0	-0.010	0.001	8.974	0.394	0.394	0.000	0.000	0.000	0.000
32	B	35	GLU	-1	-0.842	-0.914	12.670	-1.205	-1.205	0.000	0.000	0.000	0.000
33	B	36	ALA	0	-0.009	-0.009	15.352	0.128	0.128	0.000	0.000	0.000	0.000
34	B	37	GLY	0	0.079	0.031	19.023	-0.028	-0.028	0.000	0.000	0.000	0.000
35	B	38	THR	0	-0.020	-0.033	20.672	0.056	0.056	0.000	0.000	0.000	0.000
36	B	39	VAL	0	-0.028	-0.010	23.768	0.038	0.038	0.000	0.000	0.000	0.000
37	B	40	CYS	0	-0.026	0.000	23.191	0.035	0.035	0.000	0.000	0.000	0.000
38	B	41	LEU	0	0.012	0.002	21.138	0.034	0.034	0.000	0.000	0.000	0.000
39	B	42	LEU	0	-0.023	-0.015	25.307	0.029	0.029	0.000	0.000	0.000	0.000
40	B	43	GLN	0	-0.101	-0.036	28.205	0.034	0.034	0.000	0.000	0.000	0.000
41	B	44	VAL	0	-0.068	-0.041	25.842	0.025	0.025	0.000	0.000	0.000	0.000
42	B	45	GLY	0	0.011	0.022	27.994	0.013	0.013	0.000	0.000	0.000	0.000
43	B	46	SER	0	0.021	-0.012	24.534	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	47	GLU	-1	-0.827	-0.891	23.995	-0.346	-0.346	0.000	0.000	0.000	0.000
45	B	48	LEU	0	-0.005	-0.007	21.344	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	49	VAL	0	0.000	-0.007	18.506	-0.023	-0.023	0.000	0.000	0.000	0.000
47	B	50	GLU	-1	-0.805	-0.879	19.479	-0.445	-0.445	0.000	0.000	0.000	0.000
48	B	51	VAL	0	-0.060	-0.035	21.350	0.009	0.009	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.021	-0.023	16.898	0.021	0.021	0.000	0.000	0.000	0.000
50	B	53	ARG	1	0.800	0.870	12.717	1.129	1.129	0.000	0.000	0.000	0.000
51	B	54	SER	0	-0.015	-0.007	17.485	0.015	0.015	0.000	0.000	0.000	0.000
52	B	55	LEU	0	-0.104	-0.048	18.261	0.046	0.046	0.000	0.000	0.000	0.000
53	B	56	PHE	0	-0.022	-0.016	13.192	0.062	0.062	0.000	0.000	0.000	0.000
54	B	57	PRO	0	0.038	0.021	14.095	-0.149	-0.149	0.000	0.000	0.000	0.000
55	B	58	ASP	-1	-0.975	-0.962	11.446	-0.675	-0.675	0.000	0.000	0.000	0.000
56	B	59	LYS	1	0.846	0.921	8.161	0.788	0.788	0.000	0.000	0.000	0.000
57	B	60	ILE	0	-0.001	0.011	5.851	0.204	0.204	0.000	0.000	0.000	0.000
58	B	61	ILE	0	-0.006	0.021	9.686	0.159	0.159	0.000	0.000	0.000	0.000
59	B	62	VAL	0	0.018	0.010	12.140	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	63	ALA	0	0.007	0.000	14.671	0.139	0.139	0.000	0.000	0.000	0.000
61	B	64	ASP	-1	-0.744	-0.854	18.141	-0.759	-0.759	0.000	0.000	0.000	0.000
62	B	65	THR	0	-0.001	-0.017	19.594	0.092	0.092	0.000	0.000	0.000	0.000
63	B	66	LYS	1	0.759	0.889	20.966	0.744	0.744	0.000	0.000	0.000	0.000
64	B	67	CYS	0	-0.034	0.011	23.516	0.058	0.058	0.000	0.000	0.000	0.000
65	B	68	ALA	0	0.053	0.012	25.498	-0.021	-0.021	0.000	0.000	0.000	0.000
66	B	69	ASP	-1	-0.853	-0.944	28.503	-0.330	-0.330	0.000	0.000	0.000	0.000
67	B	70	ALA	0	-0.048	-0.027	29.452	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.038	0.005	26.744	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	72	GLY	0	0.017	0.013	26.061	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	73	THR	0	-0.006	-0.011	27.158	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	74	VAL	0	0.015	0.005	24.549	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	75	ALA	0	0.051	0.028	22.560	-0.027	-0.027	0.000	0.000	0.000	0.000
73	B	76	LYS	1	0.897	0.951	22.901	0.387	0.387	0.000	0.000	0.000	0.000
74	B	77	ASN	0	-0.024	-0.020	24.722	0.005	0.005	0.000	0.000	0.000	0.000
75	B	78	ASN	0	-0.024	-0.032	20.935	0.008	0.008	0.000	0.000	0.000	0.000
76	B	79	ALA	0	0.026	0.017	20.003	-0.038	-0.038	0.000	0.000	0.000	0.000
77	B	80	VAL	0	-0.041	-0.026	21.016	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	81	ARG	1	0.737	0.855	22.173	0.419	0.419	0.000	0.000	0.000	0.000
79	B	82	GLY	0	0.033	0.025	18.984	0.007	0.007	0.000	0.000	0.000	0.000
80	B	83	ALA	0	-0.033	-0.009	16.501	-0.102	-0.102	0.000	0.000	0.000	0.000
81	B	84	ASP	-1	-0.750	-0.848	11.915	-1.589	-1.589	0.000	0.000	0.000	0.000
82	B	85	TRP	0	0.007	0.002	7.176	-0.075	-0.075	0.000	0.000	0.000	0.000
83	B	86	MET	0	-0.018	0.011	14.571	0.124	0.124	0.000	0.000	0.000	0.000
84	B	87	THR	0	0.009	-0.007	17.259	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	88	CYS	0	-0.030	-0.008	19.209	0.076	0.076	0.000	0.000	0.000	0.000
86	B	89	ILE	0	-0.002	0.004	22.049	-0.042	-0.042	0.000	0.000	0.000	0.000
87	B	90	CYS	0	0.006	0.006	23.925	0.017	0.017	0.000	0.000	0.000	0.000
88	B	91	SER	0	-0.022	-0.006	25.246	0.011	0.011	0.000	0.000	0.000	0.000
89	B	92	ALA	0	-0.010	0.009	26.325	0.035	0.035	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.002	0.002	27.936	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	94	ILE	0	0.078	0.025	26.153	-0.023	-0.023	0.000	0.000	0.000	0.000
92	B	95	PRO	0	-0.012	-0.020	27.796	-0.024	-0.024	0.000	0.000	0.000	0.000
93	B	96	THR	0	0.017	0.032	27.465	0.001	0.001	0.000	0.000	0.000	0.000
94	B	97	MET	0	0.038	0.018	23.716	-0.033	-0.033	0.000	0.000	0.000	0.000
95	B	98	LYS	1	0.933	0.982	23.915	0.401	0.401	0.000	0.000	0.000	0.000
96	B	99	ALA	0	-0.051	-0.020	25.453	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	100	ALA	0	0.011	-0.001	23.046	0.001	0.001	0.000	0.000	0.000	0.000
98	B	101	ARG	1	0.790	0.864	19.373	0.695	0.695	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.965	0.984	21.419	0.467	0.467	0.000	0.000	0.000	0.000
100	B	103	ALA	0	-0.028	-0.001	23.906	0.012	0.012	0.000	0.000	0.000	0.000
101	B	104	ILE	0	-0.022	-0.009	17.429	0.023	0.023	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.816	-0.893	19.049	-0.747	-0.747	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.926	-0.960	20.399	-0.408	-0.408	0.000	0.000	0.000	0.000
104	B	107	ILE	0	-0.069	-0.030	21.010	0.034	0.034	0.000	0.000	0.000	0.000
105	B	108	ASN	0	-0.054	-0.030	14.857	0.006	0.006	0.000	0.000	0.000	0.000
106	B	109	PRO	0	0.026	0.016	17.231	-0.105	-0.105	0.000	0.000	0.000	0.000
107	B	110	ASP	-1	-0.942	-0.960	14.024	-0.759	-0.759	0.000	0.000	0.000	0.000
108	B	111	LYS	1	0.841	0.893	10.174	1.468	1.468	0.000	0.000	0.000	0.000
109	B	112	GLY	0	-0.009	0.014	13.083	-0.168	-0.168	0.000	0.000	0.000	0.000
110	B	113	GLU	-1	-0.787	-0.845	11.746	-2.096	-2.096	0.000	0.000	0.000	0.000
111	B	114	ILE	0	-0.038	-0.022	15.729	0.043	0.043	0.000	0.000	0.000	0.000
112	B	115	GLN	0	-0.021	-0.024	12.047	0.084	0.084	0.000	0.000	0.000	0.000
113	B	116	VAL	0	0.012	0.002	16.753	0.111	0.111	0.000	0.000	0.000	0.000
114	B	117	GLU	-1	-0.732	-0.872	19.079	-0.825	-0.825	0.000	0.000	0.000	0.000
115	B	118	LEU	0	-0.042	-0.014	20.129	0.079	0.079	0.000	0.000	0.000	0.000
116	B	119	TYR	0	-0.082	-0.065	22.021	0.041	0.041	0.000	0.000	0.000	0.000
117	B	120	GLY	0	0.014	0.003	26.048	0.006	0.006	0.000	0.000	0.000	0.000
118	B	121	ASP	-1	-0.942	-0.968	28.446	-0.333	-0.333	0.000	0.000	0.000	0.000
119	B	122	TRP	0	-0.024	0.000	22.668	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	123	THR	0	-0.023	-0.044	27.932	0.006	0.006	0.000	0.000	0.000	0.000
121	B	124	TYR	0	0.044	-0.011	21.889	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	125	ASP	-1	-0.841	-0.896	25.243	-0.368	-0.368	0.000	0.000	0.000	0.000
123	B	126	GLN	0	0.011	0.004	27.002	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	127	ALA	0	0.012	-0.005	21.688	-0.025	-0.025	0.000	0.000	0.000	0.000
125	B	128	GLN	0	-0.014	-0.019	22.037	-0.058	-0.058	0.000	0.000	0.000	0.000
126	B	129	GLN	0	-0.003	-0.007	23.639	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	130	TRP	0	0.002	-0.005	21.155	-0.020	-0.020	0.000	0.000	0.000	0.000
128	B	131	LEU	0	0.037	0.032	17.277	-0.032	-0.032	0.000	0.000	0.000	0.000
129	B	132	ASP	-1	-0.869	-0.912	20.409	-0.477	-0.477	0.000	0.000	0.000	0.000
130	B	133	ALA	0	-0.135	-0.076	23.162	0.042	0.042	0.000	0.000	0.000	0.000
131	B	134	GLY	0	-0.005	-0.010	19.674	0.009	0.009	0.000	0.000	0.000	0.000
132	B	135	ILE	0	-0.056	-0.017	18.192	-0.078	-0.078	0.000	0.000	0.000	0.000
133	B	136	SER	0	0.081	0.042	14.378	-0.019	-0.019	0.000	0.000	0.000	0.000
134	B	137	GLN	0	0.016	0.025	10.650	-0.213	-0.213	0.000	0.000	0.000	0.000
135	B	138	ALA	0	-0.009	-0.003	14.774	0.199	0.199	0.000	0.000	0.000	0.000
136	B	139	ILE	0	-0.006	0.001	14.406	-0.155	-0.155	0.000	0.000	0.000	0.000
137	B	140	TYR	0	-0.023	-0.043	16.866	0.141	0.141	0.000	0.000	0.000	0.000
138	B	141	HIS	1	0.799	0.883	18.271	0.678	0.678	0.000	0.000	0.000	0.000
139	B	142	GLN	0	0.013	0.013	20.898	0.045	0.045	0.000	0.000	0.000	0.000
140	B	143	SER	0	-0.073	-0.062	22.597	0.012	0.012	0.000	0.000	0.000	0.000
141	B	144	ARG	1	0.908	0.945	24.248	0.410	0.410	0.000	0.000	0.000	0.000
142	B	145	ASP	-1	-0.894	-0.947	28.497	-0.180	-0.180	0.000	0.000	0.000	0.000
143	B	146	ALA	0	0.051	0.042	31.563	0.010	0.010	0.000	0.000	0.000	0.000
144	B	147	LEU	0	-0.056	-0.022	27.507	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	148	LEU	0	0.018	0.000	31.672	0.014	0.014	0.000	0.000	0.000	0.000
146	B	149	ALA	0	-0.041	-0.023	33.284	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.026	-0.004	29.736	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	151	GLU	-1	-0.905	-0.941	26.188	-0.121	-0.121	0.000	0.000	0.000	0.000
149	B	152	THR	0	-0.017	0.003	22.462	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	153	TRP	0	-0.062	-0.047	18.742	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	154	GLY	0	0.076	0.038	23.080	0.017	0.017	0.000	0.000	0.000	0.000
152	B	155	GLU	-1	-0.772	-0.907	22.774	-0.312	-0.312	0.000	0.000	0.000	0.000
153	B	156	LYS	1	0.801	0.901	24.515	0.185	0.185	0.000	0.000	0.000	0.000
154	B	157	ASP	-1	-0.764	-0.842	22.187	-0.423	-0.423	0.000	0.000	0.000	0.000
155	B	158	LEU	0	0.067	0.042	18.611	-0.070	-0.070	0.000	0.000	0.000	0.000
156	B	159	ASN	0	-0.049	-0.041	19.668	-0.059	-0.059	0.000	0.000	0.000	0.000
157	B	160	LYS	1	0.899	0.970	21.114	0.386	0.386	0.000	0.000	0.000	0.000
158	B	161	VAL	0	0.015	0.003	15.758	-0.046	-0.046	0.000	0.000	0.000	0.000
159	B	162	LYS	1	0.872	0.938	16.371	0.262	0.262	0.000	0.000	0.000	0.000
160	B	163	LYS	1	1.001	1.018	17.093	0.366	0.366	0.000	0.000	0.000	0.000
161	B	164	LEU	0	-0.059	-0.031	17.360	0.001	0.001	0.000	0.000	0.000	0.000
162	B	165	ILE	0	0.032	0.016	11.933	-0.032	-0.032	0.000	0.000	0.000	0.000
163	B	166	GLU	-1	-0.961	-0.982	14.354	-0.528	-0.528	0.000	0.000	0.000	0.000
164	B	167	MET	0	-0.112	-0.052	16.518	0.042	0.042	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.015	0.021	14.333	0.053	0.053	0.000	0.000	0.000	0.000
166	B	169	PHE	0	-0.085	-0.040	14.068	-0.097	-0.097	0.000	0.000	0.000	0.000
167	B	170	ARG	1	0.795	0.859	8.462	2.368	2.368	0.000	0.000	0.000	0.000
168	B	171	VAL	0	-0.002	-0.010	11.271	0.094	0.094	0.000	0.000	0.000	0.000
169	B	172	SER	0	0.022	0.014	11.763	-0.333	-0.333	0.000	0.000	0.000	0.000
170	B	173	VAL	0	-0.014	0.009	12.802	0.239	0.239	0.000	0.000	0.000	0.000
171	B	174	THR	0	0.021	-0.004	14.478	0.003	0.003	0.000	0.000	0.000	0.000
172	B	175	GLY	0	0.025	0.016	17.127	0.053	0.053	0.000	0.000	0.000	0.000
173	B	176	GLY	0	0.044	0.016	19.610	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	177	LEU	0	-0.030	0.009	14.134	0.028	0.028	0.000	0.000	0.000	0.000
175	B	178	SER	0	-0.019	-0.020	17.234	0.023	0.023	0.000	0.000	0.000	0.000
176	B	179	VAL	0	0.078	0.020	15.344	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	180	ASP	-1	-0.904	-0.961	16.704	0.155	0.155	0.000	0.000	0.000	0.000
178	B	181	THR	0	-0.024	-0.026	18.844	0.010	0.010	0.000	0.000	0.000	0.000
179	B	182	LEU	0	0.015	0.029	12.209	-0.046	-0.046	0.000	0.000	0.000	0.000
180	B	183	LYS	1	0.872	0.929	15.416	-0.240	-0.240	0.000	0.000	0.000	0.000
181	B	184	LEU	0	-0.044	-0.015	17.271	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	185	PHE	0	-0.022	-0.018	14.595	-0.076	-0.076	0.000	0.000	0.000	0.000
183	B	186	GLU	-1	-0.909	-0.948	14.073	0.195	0.195	0.000	0.000	0.000	0.000
184	B	187	GLY	0	-0.012	-0.007	13.237	-0.025	-0.025	0.000	0.000	0.000	0.000
185	B	188	VAL	0	-0.046	-0.021	13.264	-0.075	-0.075	0.000	0.000	0.000	0.000
186	B	189	ASP	-1	-0.922	-0.951	7.447	-2.374	-2.374	0.000	0.000	0.000	0.000
187	B	190	VAL	0	-0.065	-0.036	9.599	-0.286	-0.286	0.000	0.000	0.000	0.000
188	B	191	PHE	0	0.038	0.022	5.767	-0.452	-0.452	0.000	0.000	0.000	0.000
189	B	192	THR	0	-0.030	-0.019	6.723	-1.336	-1.336	0.000	0.000	0.000	0.000
190	B	193	PHE	0	0.036	0.019	8.758	0.422	0.422	0.000	0.000	0.000	0.000
191	B	194	ILE	0	0.013	0.007	10.487	-0.071	-0.071	0.000	0.000	0.000	0.000
192	B	195	ALA	0	-0.004	0.004	13.095	0.181	0.181	0.000	0.000	0.000	0.000
193	B	196	GLY	0	0.107	0.040	15.030	-0.076	-0.076	0.000	0.000	0.000	0.000
194	B	197	ARG	1	0.814	0.868	17.770	0.293	0.293	0.000	0.000	0.000	0.000
195	B	198	GLY	0	-0.008	0.012	19.552	0.039	0.039	0.000	0.000	0.000	0.000
196	B	199	ILE	0	0.035	0.007	13.469	0.064	0.064	0.000	0.000	0.000	0.000
197	B	200	THR	0	0.029	-0.003	17.457	0.033	0.033	0.000	0.000	0.000	0.000
198	B	201	GLU	-1	-0.888	-0.904	19.323	-0.197	-0.197	0.000	0.000	0.000	0.000
199	B	202	ALA	0	-0.008	0.018	20.071	0.031	0.031	0.000	0.000	0.000	0.000
200	B	203	LYS	1	0.972	0.968	22.020	-0.088	-0.088	0.000	0.000	0.000	0.000
201	B	204	ASN	0	-0.033	-0.018	19.903	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	205	PRO	0	0.055	0.040	18.771	0.037	0.037	0.000	0.000	0.000	0.000
203	B	206	ALA	0	0.078	0.045	15.543	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	207	GLY	0	-0.028	-0.011	14.869	0.067	0.067	0.000	0.000	0.000	0.000
205	B	208	ALA	0	-0.023	-0.016	16.034	0.074	0.074	0.000	0.000	0.000	0.000
206	B	209	ALA	0	0.013	0.003	11.989	0.020	0.020	0.000	0.000	0.000	0.000
207	B	210	ARG	1	0.847	0.894	11.323	-0.484	-0.484	0.000	0.000	0.000	0.000
208	B	211	ALA	0	0.003	0.001	11.893	0.220	0.220	0.000	0.000	0.000	0.000
209	B	212	PHE	0	-0.012	0.000	10.523	0.074	0.074	0.000	0.000	0.000	0.000
210	B	213	LYS	1	0.850	0.902	2.592	-2.524	-1.279	0.079	-0.634	-0.689	0.006
211	B	214	ASP	-1	-0.888	-0.942	8.433	2.331	2.331	0.000	0.000	0.000	0.000
212	B	215	GLU	-1	-0.775	-0.858	10.796	0.699	0.699	0.000	0.000	0.000	0.000
213	B	216	ILE	0	-0.015	-0.005	6.496	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.846	0.907	7.243	-2.845	-2.845	0.000	0.000	0.000	0.000
215	B	218	ARG	1	0.802	0.889	8.140	-0.736	-0.736	0.000	0.000	0.000	0.000
216	B	219	ILE	0	-0.056	-0.023	11.481	-0.068	-0.068	0.000	0.000	0.000	0.000
217	B	220	TRP	0	-0.007	-0.011	6.980	-0.106	-0.106	0.000	0.000	0.000	0.000
218	B	221	GLY	0	-0.061	-0.008	6.714	-0.142	-0.142	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLN)