FMO DATABASE

FMODB ID: JL2R9

Calculation Name: 4BHH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BHH

Chain ID: D

ChEMBL ID:

UniProt ID: P04873

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2667440.570296
FMO2-HF: Nuclear repulsion	2578979.610799
FMO2-HF: Total energy	-88460.959497
FMO2-MP2: Total energy	-88721.217512

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(D:4:LEU)

Summations of interaction energy for fragment #1(D:4:LEU)

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.
-0.057	2.321	1.185	-1.446	-2.117	-0.005

Interaction energy analysis for fragmet #1(D:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.030

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	D	6	PHE	0	-0.032	-0.013	2.564	0.990	3.368	1.185	-1.446	-2.117	-0.005
4	D	7	TYR	0	0.068	0.024	6.267	-0.639	-0.639	0.000	0.000	0.000	0.000
5	D	8	ASP	-1	-1.010	-0.986	10.564	0.366	0.366	0.000	0.000	0.000	0.000
6	D	16	GLY	0	0.060	0.033	21.365	0.003	0.003	0.000	0.000	0.000	0.000
7	D	17	PHE	0	-0.035	-0.028	23.197	-0.002	-0.002	0.000	0.000	0.000	0.000
8	D	18	ASP	-1	-0.834	-0.914	25.497	0.125	0.125	0.000	0.000	0.000	0.000
9	D	19	PRO	0	0.002	-0.008	29.062	0.001	0.001	0.000	0.000	0.000	0.000
10	D	20	ASP	-1	-0.769	-0.855	31.462	0.096	0.096	0.000	0.000	0.000	0.000
11	D	21	ALA	0	0.003	0.003	29.816	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	22	GLY	0	-0.010	-0.009	29.921	0.001	0.001	0.000	0.000	0.000	0.000
13	D	23	TYR	0	-0.090	-0.075	30.607	0.000	0.000	0.000	0.000	0.000	0.000
14	D	24	MET	0	0.020	0.010	34.192	-0.006	-0.006	0.000	0.000	0.000	0.000
15	D	25	ASP	-1	-0.766	-0.858	29.517	0.153	0.153	0.000	0.000	0.000	0.000
16	D	26	PHE	0	0.002	-0.006	32.387	-0.004	-0.004	0.000	0.000	0.000	0.000
17	D	27	CYS	0	0.015	0.001	33.560	-0.004	-0.004	0.000	0.000	0.000	0.000
18	D	28	VAL	0	0.008	0.013	34.957	-0.005	-0.005	0.000	0.000	0.000	0.000
19	D	29	LYS	1	0.774	0.879	28.572	-0.156	-0.156	0.000	0.000	0.000	0.000
20	D	30	ASN	0	-0.049	-0.037	33.799	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	31	ALA	0	0.011	0.002	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	32	GLU	-1	-0.906	-0.934	40.429	0.063	0.063	0.000	0.000	0.000	0.000
23	D	33	SER	0	-0.066	-0.040	40.066	-0.002	-0.002	0.000	0.000	0.000	0.000
24	D	34	LEU	0	-0.071	-0.020	38.836	-0.001	-0.001	0.000	0.000	0.000	0.000
25	D	35	ASN	0	0.052	0.019	42.532	-0.005	-0.005	0.000	0.000	0.000	0.000
26	D	36	LEU	0	0.089	0.037	45.308	0.002	0.002	0.000	0.000	0.000	0.000
27	D	37	ALA	0	0.028	0.020	47.135	0.001	0.001	0.000	0.000	0.000	0.000
28	D	38	ALA	0	0.014	0.006	42.462	0.001	0.001	0.000	0.000	0.000	0.000
29	D	39	VAL	0	0.011	0.008	41.586	0.003	0.003	0.000	0.000	0.000	0.000
30	D	40	ARG	1	0.881	0.944	43.279	-0.050	-0.050	0.000	0.000	0.000	0.000
31	D	41	ILE	0	-0.023	-0.013	42.665	0.001	0.001	0.000	0.000	0.000	0.000
32	D	42	PHE	0	-0.002	0.007	35.533	0.003	0.003	0.000	0.000	0.000	0.000
33	D	43	PHE	0	0.033	0.005	39.916	0.002	0.002	0.000	0.000	0.000	0.000
34	D	44	LEU	0	-0.031	0.000	42.241	0.000	0.000	0.000	0.000	0.000	0.000
35	D	45	ASN	0	-0.075	-0.049	40.262	-0.003	-0.003	0.000	0.000	0.000	0.000
36	D	46	ALA	0	0.049	0.040	37.421	0.004	0.004	0.000	0.000	0.000	0.000
37	D	47	ALA	0	-0.029	-0.021	36.543	0.006	0.006	0.000	0.000	0.000	0.000
38	D	48	LYS	1	0.944	0.957	36.763	-0.063	-0.063	0.000	0.000	0.000	0.000
39	D	49	ALA	0	0.056	0.028	34.565	0.002	0.002	0.000	0.000	0.000	0.000
40	D	50	LYS	1	0.929	0.975	32.255	-0.099	-0.099	0.000	0.000	0.000	0.000
41	D	51	ALA	0	0.009	0.012	32.150	0.005	0.005	0.000	0.000	0.000	0.000
42	D	52	ALA	0	0.014	0.018	33.394	0.001	0.001	0.000	0.000	0.000	0.000
43	D	53	LEU	0	0.034	0.014	28.916	0.001	0.001	0.000	0.000	0.000	0.000
44	D	54	SER	0	-0.077	-0.055	28.449	0.005	0.005	0.000	0.000	0.000	0.000
45	D	55	ARG	1	0.909	0.938	28.836	-0.085	-0.085	0.000	0.000	0.000	0.000
46	D	56	LYS	1	0.865	0.938	28.139	-0.110	-0.110	0.000	0.000	0.000	0.000
47	D	57	PRO	0	0.046	0.022	23.871	0.010	0.010	0.000	0.000	0.000	0.000
48	D	58	GLU	-1	-0.804	-0.886	22.999	0.142	0.142	0.000	0.000	0.000	0.000
49	D	59	ARG	1	0.978	0.976	15.270	-0.325	-0.325	0.000	0.000	0.000	0.000
50	D	60	LYS	1	0.855	0.922	22.474	-0.195	-0.195	0.000	0.000	0.000	0.000
51	D	61	ALA	0	-0.030	-0.006	25.316	-0.010	-0.010	0.000	0.000	0.000	0.000
52	D	62	ASN	0	0.045	0.020	29.103	0.012	0.012	0.000	0.000	0.000	0.000
53	D	63	PRO	0	-0.042	-0.008	32.129	-0.008	-0.008	0.000	0.000	0.000	0.000
54	D	64	LYS	1	0.861	0.900	35.022	-0.065	-0.065	0.000	0.000	0.000	0.000
55	D	65	PHE	0	-0.026	-0.005	35.521	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	66	GLY	0	0.037	0.016	40.694	-0.002	-0.002	0.000	0.000	0.000	0.000
57	D	67	GLU	-1	-0.832	-0.908	43.448	0.058	0.058	0.000	0.000	0.000	0.000
58	D	68	TRP	0	0.036	0.023	36.171	0.001	0.001	0.000	0.000	0.000	0.000
59	D	69	GLN	0	-0.026	-0.016	34.768	0.005	0.005	0.000	0.000	0.000	0.000
60	D	70	VAL	0	0.013	0.017	32.432	0.001	0.001	0.000	0.000	0.000	0.000
61	D	71	GLU	-1	-0.840	-0.900	26.439	0.176	0.176	0.000	0.000	0.000	0.000
62	D	72	VAL	0	-0.055	-0.030	28.523	0.003	0.003	0.000	0.000	0.000	0.000
63	D	73	ILE	0	0.034	0.008	21.439	0.001	0.001	0.000	0.000	0.000	0.000
64	D	74	ASN	0	-0.075	-0.041	24.478	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	75	ASN	0	-0.010	-0.014	22.212	0.000	0.000	0.000	0.000	0.000	0.000
66	D	76	HIS	0	0.054	0.020	23.778	0.001	0.001	0.000	0.000	0.000	0.000
67	D	77	PHE	0	0.004	0.009	22.242	-0.008	-0.008	0.000	0.000	0.000	0.000
68	D	78	PRO	0	-0.017	-0.021	23.687	0.017	0.017	0.000	0.000	0.000	0.000
69	D	79	GLY	0	0.029	0.021	20.324	0.008	0.008	0.000	0.000	0.000	0.000
70	D	80	ASN	0	0.014	0.000	18.899	0.048	0.048	0.000	0.000	0.000	0.000
71	D	81	ARG	1	0.821	0.923	20.131	-0.133	-0.133	0.000	0.000	0.000	0.000
72	D	82	ASN	0	0.007	0.002	16.784	-0.014	-0.014	0.000	0.000	0.000	0.000
73	D	83	ASN	0	-0.028	-0.004	16.499	0.081	0.081	0.000	0.000	0.000	0.000
74	D	84	PRO	0	0.005	0.009	13.997	-0.043	-0.043	0.000	0.000	0.000	0.000
75	D	85	ILE	0	-0.039	-0.024	17.288	-0.024	-0.024	0.000	0.000	0.000	0.000
76	D	86	GLY	0	0.063	0.045	20.369	0.009	0.009	0.000	0.000	0.000	0.000
77	D	87	ASN	0	-0.020	-0.044	21.326	-0.010	-0.010	0.000	0.000	0.000	0.000
78	D	88	ASN	0	-0.021	-0.019	24.487	-0.003	-0.003	0.000	0.000	0.000	0.000
79	D	89	ASP	-1	-0.856	-0.909	22.116	0.253	0.253	0.000	0.000	0.000	0.000
80	D	90	LEU	0	0.010	0.018	25.557	-0.008	-0.008	0.000	0.000	0.000	0.000
81	D	91	THR	0	0.043	0.007	25.887	0.001	0.001	0.000	0.000	0.000	0.000
82	D	92	ILE	0	0.015	-0.002	28.793	-0.007	-0.007	0.000	0.000	0.000	0.000
83	D	93	HIS	0	-0.083	-0.050	30.280	-0.008	-0.008	0.000	0.000	0.000	0.000
84	D	94	ARG	1	0.829	0.907	24.348	-0.217	-0.217	0.000	0.000	0.000	0.000
85	D	95	LEU	0	0.021	0.020	31.583	-0.006	-0.006	0.000	0.000	0.000	0.000
86	D	96	SER	0	-0.015	-0.022	34.133	-0.008	-0.008	0.000	0.000	0.000	0.000
87	D	97	GLY	0	0.020	0.012	35.260	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	98	TYR	0	-0.004	-0.014	29.955	-0.002	-0.002	0.000	0.000	0.000	0.000
89	D	99	LEU	0	0.019	0.008	36.540	-0.005	-0.005	0.000	0.000	0.000	0.000
90	D	100	ALA	0	-0.009	0.006	39.416	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	101	ARG	1	0.785	0.874	37.589	-0.097	-0.097	0.000	0.000	0.000	0.000
92	D	102	TRP	0	0.049	0.025	40.437	-0.003	-0.003	0.000	0.000	0.000	0.000
93	D	103	VAL	0	0.005	-0.005	42.187	-0.004	-0.004	0.000	0.000	0.000	0.000
94	D	104	LEU	0	-0.028	-0.010	44.281	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	105	ASP	-1	-0.845	-0.909	42.418	0.074	0.074	0.000	0.000	0.000	0.000
96	D	106	GLN	0	-0.040	-0.048	45.872	-0.002	-0.002	0.000	0.000	0.000	0.000
97	D	107	TYR	0	-0.086	-0.049	48.087	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	108	ASN	0	-0.058	-0.042	47.572	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	109	GLU	-1	-0.865	-0.888	49.308	0.055	0.055	0.000	0.000	0.000	0.000
100	D	110	ASN	0	-0.046	-0.028	51.216	-0.003	-0.003	0.000	0.000	0.000	0.000
101	D	111	ASP	-1	-0.910	-0.947	55.057	0.042	0.042	0.000	0.000	0.000	0.000
102	D	112	ASP	-1	-0.836	-0.890	57.447	0.038	0.038	0.000	0.000	0.000	0.000
103	D	113	GLU	-1	-0.769	-0.879	57.789	0.040	0.040	0.000	0.000	0.000	0.000
104	D	114	SER	0	-0.081	-0.055	59.361	0.000	0.000	0.000	0.000	0.000	0.000
105	D	115	GLN	0	-0.001	-0.011	52.204	0.000	0.000	0.000	0.000	0.000	0.000
106	D	116	HIS	0	0.013	0.003	54.522	0.001	0.001	0.000	0.000	0.000	0.000
107	D	117	GLU	-1	-0.821	-0.901	54.908	0.042	0.042	0.000	0.000	0.000	0.000
108	D	118	LEU	0	-0.026	0.003	53.680	0.001	0.001	0.000	0.000	0.000	0.000
109	D	119	ILE	0	-0.011	0.000	49.608	0.002	0.002	0.000	0.000	0.000	0.000
110	D	120	ARG	1	0.751	0.839	51.506	-0.040	-0.040	0.000	0.000	0.000	0.000
111	D	121	THR	0	-0.025	0.004	53.699	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	122	THR	0	-0.102	-0.068	49.639	0.000	0.000	0.000	0.000	0.000	0.000
113	D	123	ILE	0	-0.037	-0.016	46.010	0.002	0.002	0.000	0.000	0.000	0.000
114	D	124	ILE	0	0.037	0.028	47.696	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	125	ASN	0	0.028	-0.005	44.083	0.004	0.004	0.000	0.000	0.000	0.000
116	D	126	PRO	0	0.010	0.002	45.108	-0.002	-0.002	0.000	0.000	0.000	0.000
117	D	127	ILE	0	-0.052	-0.005	40.925	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	128	ALA	0	0.041	0.032	45.313	0.000	0.000	0.000	0.000	0.000	0.000
119	D	129	GLU	-1	-0.759	-0.866	48.188	0.048	0.048	0.000	0.000	0.000	0.000
120	D	130	SER	0	-0.122	-0.077	47.477	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	131	ASN	0	-0.037	-0.028	47.737	0.002	0.002	0.000	0.000	0.000	0.000
122	D	132	GLY	0	0.020	0.027	50.906	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	133	VAL	0	-0.043	-0.020	50.547	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	134	GLY	0	0.088	0.037	51.534	0.002	0.002	0.000	0.000	0.000	0.000
125	D	135	TRP	0	0.025	-0.021	48.544	0.001	0.001	0.000	0.000	0.000	0.000
126	D	136	ASP	-1	-0.812	-0.883	53.595	0.042	0.042	0.000	0.000	0.000	0.000
127	D	137	SER	0	-0.057	-0.033	53.211	-0.001	-0.001	0.000	0.000	0.000	0.000
128	D	138	GLY	0	0.028	0.025	52.901	0.000	0.000	0.000	0.000	0.000	0.000
129	D	139	PRO	0	0.032	0.013	49.952	0.002	0.002	0.000	0.000	0.000	0.000
130	D	140	GLU	-1	-0.799	-0.887	46.590	0.058	0.058	0.000	0.000	0.000	0.000
131	D	141	ILE	0	-0.007	0.015	46.213	0.004	0.004	0.000	0.000	0.000	0.000
132	D	142	TYR	0	-0.020	-0.018	47.437	0.003	0.003	0.000	0.000	0.000	0.000
133	D	143	LEU	0	0.025	0.001	44.153	0.003	0.003	0.000	0.000	0.000	0.000
134	D	144	SER	0	-0.032	-0.047	42.588	0.005	0.005	0.000	0.000	0.000	0.000
135	D	145	PHE	0	-0.036	-0.008	42.374	0.003	0.003	0.000	0.000	0.000	0.000
136	D	146	PHE	0	-0.048	0.000	39.990	0.002	0.002	0.000	0.000	0.000	0.000
137	D	147	PRO	0	-0.040	-0.013	35.570	0.003	0.003	0.000	0.000	0.000	0.000
138	D	148	GLY	0	0.003	0.002	34.227	0.001	0.001	0.000	0.000	0.000	0.000
139	D	149	THR	0	0.046	0.003	35.183	0.003	0.003	0.000	0.000	0.000	0.000
140	D	150	GLU	-1	-0.809	-0.903	33.381	0.117	0.117	0.000	0.000	0.000	0.000
141	D	151	MET	0	-0.128	-0.048	31.851	0.007	0.007	0.000	0.000	0.000	0.000
142	D	152	PHE	0	0.034	0.016	34.419	0.002	0.002	0.000	0.000	0.000	0.000
143	D	153	LEU	0	0.007	0.008	36.985	-0.007	-0.007	0.000	0.000	0.000	0.000
144	D	154	GLU	-1	-0.846	-0.898	39.606	0.067	0.067	0.000	0.000	0.000	0.000
145	D	155	THR	0	0.002	0.001	40.642	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	156	PHE	0	0.013	0.010	39.817	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	157	LYS	1	0.903	0.938	43.614	-0.057	-0.057	0.000	0.000	0.000	0.000
148	D	158	PHE	0	0.026	-0.012	40.270	-0.003	-0.003	0.000	0.000	0.000	0.000
149	D	159	TYR	0	-0.023	-0.011	43.131	0.001	0.001	0.000	0.000	0.000	0.000
150	D	160	PRO	0	-0.005	0.011	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	161	LEU	0	-0.040	-0.015	38.150	0.001	0.001	0.000	0.000	0.000	0.000
152	D	162	THR	0	-0.008	-0.017	40.709	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	163	ILE	0	0.042	0.028	43.797	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	164	GLY	0	0.010	0.000	40.917	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	165	ILE	0	-0.003	-0.015	41.608	-0.002	-0.002	0.000	0.000	0.000	0.000
156	D	166	HIS	0	0.017	0.014	43.434	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	167	ARG	1	0.887	0.929	42.444	-0.067	-0.067	0.000	0.000	0.000	0.000
158	D	168	VAL	0	-0.047	-0.020	40.573	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	169	LYS	1	0.841	0.923	43.758	-0.049	-0.049	0.000	0.000	0.000	0.000
160	D	170	GLN	0	-0.036	-0.005	47.230	-0.004	-0.004	0.000	0.000	0.000	0.000
161	D	171	GLY	0	0.004	0.007	45.266	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	172	MET	0	-0.065	-0.030	45.177	0.001	0.001	0.000	0.000	0.000	0.000
163	D	173	MET	0	-0.071	-0.030	38.922	0.004	0.004	0.000	0.000	0.000	0.000
164	D	174	ASP	-1	-0.806	-0.882	36.570	0.076	0.076	0.000	0.000	0.000	0.000
165	D	175	PRO	0	0.076	0.010	37.577	0.004	0.004	0.000	0.000	0.000	0.000
166	D	176	GLN	0	-0.064	-0.037	32.391	0.009	0.009	0.000	0.000	0.000	0.000
167	D	177	TYR	0	-0.041	-0.020	33.071	0.011	0.011	0.000	0.000	0.000	0.000
168	D	178	LEU	0	0.025	0.015	34.574	0.005	0.005	0.000	0.000	0.000	0.000
169	D	179	LYS	1	0.956	0.991	27.327	-0.127	-0.127	0.000	0.000	0.000	0.000
170	D	180	LYS	1	0.896	0.959	29.877	-0.126	-0.126	0.000	0.000	0.000	0.000
171	D	181	ALA	0	0.085	0.031	31.955	0.003	0.003	0.000	0.000	0.000	0.000
172	D	182	LEU	0	-0.004	-0.011	34.250	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	183	ARG	1	0.874	0.928	26.039	-0.158	-0.158	0.000	0.000	0.000	0.000
174	D	184	GLN	0	-0.002	0.023	31.044	0.010	0.010	0.000	0.000	0.000	0.000
175	D	185	ARG	1	0.930	0.966	29.816	-0.137	-0.137	0.000	0.000	0.000	0.000
176	D	186	TYR	0	-0.042	-0.039	34.631	-0.004	-0.004	0.000	0.000	0.000	0.000
177	D	187	GLY	0	0.101	0.046	38.182	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	188	THR	0	-0.021	-0.012	35.973	0.006	0.006	0.000	0.000	0.000	0.000
179	D	189	LEU	0	-0.066	-0.024	36.270	0.000	0.000	0.000	0.000	0.000	0.000
180	D	190	THR	0	0.059	0.004	31.675	0.003	0.003	0.000	0.000	0.000	0.000
181	D	191	ALA	0	0.057	0.033	33.392	-0.007	-0.007	0.000	0.000	0.000	0.000
182	D	192	ASP	-1	-0.883	-0.953	32.576	0.095	0.095	0.000	0.000	0.000	0.000
183	D	193	LYS	1	0.914	0.979	35.546	-0.086	-0.086	0.000	0.000	0.000	0.000
184	D	194	TRP	0	-0.026	-0.019	35.983	-0.009	-0.009	0.000	0.000	0.000	0.000
185	D	195	MET	0	-0.019	-0.017	35.393	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	196	SER	0	-0.026	0.005	40.356	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	197	GLN	0	0.020	-0.021	41.424	0.001	0.001	0.000	0.000	0.000	0.000
188	D	198	LYS	1	0.886	0.954	42.635	-0.064	-0.064	0.000	0.000	0.000	0.000
189	D	199	VAL	0	0.034	0.031	44.485	0.000	0.000	0.000	0.000	0.000	0.000
190	D	200	ALA	0	0.041	0.019	46.216	0.000	0.000	0.000	0.000	0.000	0.000
191	D	201	ALA	0	0.002	0.003	46.772	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	202	ILE	0	-0.005	0.003	42.395	0.000	0.000	0.000	0.000	0.000	0.000
193	D	203	ALA	0	0.001	-0.002	46.261	0.000	0.000	0.000	0.000	0.000	0.000
194	D	204	LYS	1	0.943	0.974	49.343	-0.046	-0.046	0.000	0.000	0.000	0.000
195	D	205	SER	0	0.006	0.003	46.612	0.000	0.000	0.000	0.000	0.000	0.000
196	D	206	LEU	0	-0.006	-0.017	46.638	0.000	0.000	0.000	0.000	0.000	0.000
197	D	207	LYS	1	0.883	0.937	48.952	-0.042	-0.042	0.000	0.000	0.000	0.000
198	D	208	ASP	-1	-0.826	-0.898	51.128	0.046	0.046	0.000	0.000	0.000	0.000
199	D	209	VAL	0	-0.016	0.000	47.303	0.000	0.000	0.000	0.000	0.000	0.000
200	D	210	GLU	-1	-0.840	-0.929	50.659	0.043	0.043	0.000	0.000	0.000	0.000
201	D	211	GLN	0	-0.077	-0.040	52.752	-0.003	-0.003	0.000	0.000	0.000	0.000
202	D	212	LEU	0	-0.002	0.020	50.574	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	213	LYS	1	0.820	0.890	54.609	-0.042	-0.042	0.000	0.000	0.000	0.000
204	D	214	TRP	0	-0.015	-0.030	47.826	0.001	0.001	0.000	0.000	0.000	0.000
205	D	215	GLY	0	-0.006	0.017	52.618	0.001	0.001	0.000	0.000	0.000	0.000
206	D	216	LYS	1	0.954	0.980	55.081	-0.035	-0.035	0.000	0.000	0.000	0.000
207	D	217	GLY	0	0.037	0.024	54.347	0.001	0.001	0.000	0.000	0.000	0.000
208	D	218	GLY	0	0.009	0.006	51.974	0.001	0.001	0.000	0.000	0.000	0.000
209	D	219	LEU	0	-0.070	-0.034	52.033	-0.002	-0.002	0.000	0.000	0.000	0.000
210	D	220	SER	0	0.063	0.025	53.858	0.000	0.000	0.000	0.000	0.000	0.000
211	D	221	ASP	-1	-0.825	-0.916	57.172	0.036	0.036	0.000	0.000	0.000	0.000
212	D	222	THR	0	0.006	0.002	58.428	0.000	0.000	0.000	0.000	0.000	0.000
213	D	223	ALA	0	0.029	0.020	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	224	LYS	1	0.931	0.966	50.686	-0.044	-0.044	0.000	0.000	0.000	0.000
215	D	225	THR	0	-0.001	-0.015	55.518	0.000	0.000	0.000	0.000	0.000	0.000
216	D	226	PHE	0	-0.033	-0.018	58.044	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	227	LEU	0	0.024	0.004	52.506	0.000	0.000	0.000	0.000	0.000	0.000
218	D	228	GLN	0	0.003	0.013	52.514	0.001	0.001	0.000	0.000	0.000	0.000
219	D	229	LYS	1	0.924	0.960	55.200	-0.027	-0.027	0.000	0.000	0.000	0.000
220	D	230	PHE	0	-0.015	0.007	56.439	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	231	GLY	0	0.035	0.031	53.397	0.000	0.000	0.000	0.000	0.000	0.000
222	D	232	ILE	0	-0.026	-0.013	50.024	0.002	0.002	0.000	0.000	0.000	0.000
223	D	233	ARG	1	0.888	0.941	47.731	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:LEU)