FMO DATABASE

FMODB ID: YZN82

Calculation Name: 4KGO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KGO

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NP55

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	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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2046103.378691
FMO2-HF: Nuclear repulsion	1969553.476403
FMO2-HF: Total energy	-76549.902288
FMO2-MP2: Total energy	-76775.675174

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:34:LEU)

Summations of interaction energy for fragment #1(B:34: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.
0.421	2.523	-0.034	-1.073	-0.995	0.001

Interaction energy analysis for fragmet #1(B:34:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.018

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	36	VAL	0	0.011	0.017	3.805	0.402	2.504	-0.034	-1.073	-0.995	0.001
4	B	37	ASN	0	0.019	-0.004	6.821	-0.380	-0.380	0.000	0.000	0.000	0.000
5	B	38	PRO	0	-0.012	0.013	10.096	0.111	0.111	0.000	0.000	0.000	0.000
6	B	39	ALA	0	0.046	0.001	13.088	-0.094	-0.094	0.000	0.000	0.000	0.000
7	B	40	LEU	0	0.031	0.002	13.868	0.099	0.099	0.000	0.000	0.000	0.000
8	B	41	PRO	0	0.602	0.688	14.539	-0.005	-0.005	0.000	0.000	0.000	0.000
9	B	42	LEU	0	-0.364	-0.382	16.095	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	43	SER	0	-0.330	-0.305	19.033	-0.055	-0.055	0.000	0.000	0.000	0.000
11	B	44	PRO	0	0.003	-0.005	21.450	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	45	THR	0	0.019	-0.004	15.839	0.027	0.027	0.000	0.000	0.000	0.000
13	B	46	GLY	0	0.028	0.019	16.803	-0.035	-0.035	0.000	0.000	0.000	0.000
14	B	47	LEU	0	0.052	0.054	17.789	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	48	ALA	0	0.031	0.008	15.963	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	49	GLY	0	0.013	0.003	16.961	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	50	SER	0	-0.017	-0.042	17.729	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	51	LEU	0	-0.011	0.006	20.914	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	52	THR	0	0.029	0.011	18.376	-0.018	-0.018	0.000	0.000	0.000	0.000
20	B	53	ASN	0	0.072	0.027	19.637	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	54	ALA	0	-0.004	0.008	22.590	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	55	LEU	0	0.013	-0.007	23.932	-0.014	-0.014	0.000	0.000	0.000	0.000
23	B	56	SER	0	-0.062	-0.021	23.095	-0.016	-0.016	0.000	0.000	0.000	0.000
24	B	57	ASN	0	0.008	-0.015	25.193	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	58	GLY	0	0.011	0.018	27.791	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	59	LEU	0	0.023	0.007	27.031	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	60	LEU	0	0.012	0.019	27.046	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	61	SER	0	-0.092	-0.038	30.900	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	62	GLY	0	-0.003	0.015	33.158	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	63	GLY	0	-0.006	-0.003	34.676	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	64	LEU	0	0.034	-0.023	29.679	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	65	LEU	0	-0.024	-0.020	30.274	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	66	GLY	0	0.018	0.023	33.617	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	67	ILE	0	-0.017	-0.015	36.096	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	68	MET	0	-0.052	-0.027	32.413	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	69	GLU	-1	-0.949	-0.974	35.862	0.066	0.066	0.000	0.000	0.000	0.000
37	B	70	ASN	0	-0.035	-0.010	38.191	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	71	LEU	0	-0.009	0.005	36.379	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	72	PRO	0	0.043	0.029	40.825	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	73	LEU	0	0.030	-0.009	39.219	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	74	LEU	0	0.024	0.007	43.626	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	75	ASP	-1	-0.869	-0.943	46.810	0.025	0.025	0.000	0.000	0.000	0.000
43	B	76	ILE	0	-0.073	-0.024	43.849	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	77	LEU	0	-0.063	-0.007	47.309	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	78	LYS	1	0.856	0.934	50.012	-0.027	-0.027	0.000	0.000	0.000	0.000
46	B	92	LEU	0	0.050	0.019	64.400	0.000	0.000	0.000	0.000	0.000	0.000
47	B	93	GLY	0	0.042	0.017	63.440	0.000	0.000	0.000	0.000	0.000	0.000
48	B	94	LYS	1	0.935	0.950	61.729	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	95	VAL	0	-0.012	-0.005	60.347	0.000	0.000	0.000	0.000	0.000	0.000
50	B	96	THR	0	-0.021	0.000	59.067	0.001	0.001	0.000	0.000	0.000	0.000
51	B	97	SER	0	-0.052	-0.021	56.944	0.001	0.001	0.000	0.000	0.000	0.000
52	B	98	VAL	0	0.038	0.018	51.759	0.000	0.000	0.000	0.000	0.000	0.000
53	B	99	ILE	0	-0.017	-0.004	50.663	0.000	0.000	0.000	0.000	0.000	0.000
54	B	100	PRO	0	-0.012	0.008	47.589	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	101	GLY	0	0.031	0.003	50.412	0.001	0.001	0.000	0.000	0.000	0.000
56	B	102	LEU	0	0.035	0.012	46.190	0.000	0.000	0.000	0.000	0.000	0.000
57	B	103	ASN	0	0.029	-0.004	49.237	0.002	0.002	0.000	0.000	0.000	0.000
58	B	104	ASN	0	-0.027	-0.013	50.945	0.000	0.000	0.000	0.000	0.000	0.000
59	B	105	VAL	0	-0.062	-0.011	46.357	0.001	0.001	0.000	0.000	0.000	0.000
60	B	106	ILE	0	-0.028	-0.015	49.362	0.000	0.000	0.000	0.000	0.000	0.000
61	B	107	ASP	-1	-0.870	-0.967	47.926	0.032	0.032	0.000	0.000	0.000	0.000
62	B	108	ILE	0	-0.030	-0.007	42.167	0.000	0.000	0.000	0.000	0.000	0.000
63	B	109	LYS	1	0.909	0.970	42.619	-0.035	-0.035	0.000	0.000	0.000	0.000
64	B	110	VAL	0	0.017	0.006	37.342	0.000	0.000	0.000	0.000	0.000	0.000
65	B	111	THR	0	0.042	0.009	36.248	0.000	0.000	0.000	0.000	0.000	0.000
66	B	112	ASP	-1	-1.010	-1.005	32.224	0.087	0.087	0.000	0.000	0.000	0.000
67	B	113	PRO	0	0.024	0.042	32.159	0.002	0.002	0.000	0.000	0.000	0.000
68	B	114	GLN	0	-0.041	-0.043	26.138	0.000	0.000	0.000	0.000	0.000	0.000
69	B	115	LEU	0	0.001	-0.001	24.609	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	116	LEU	0	-0.071	-0.023	21.402	0.014	0.014	0.000	0.000	0.000	0.000
71	B	117	GLU	-1	-0.901	-0.959	17.626	0.361	0.361	0.000	0.000	0.000	0.000
72	B	118	LEU	0	-0.005	0.011	19.522	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	119	GLY	0	0.039	0.030	17.210	0.038	0.038	0.000	0.000	0.000	0.000
74	B	120	LEU	0	-0.014	-0.026	16.647	-0.024	-0.024	0.000	0.000	0.000	0.000
75	B	121	VAL	0	-0.018	0.000	15.914	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	122	GLN	0	0.057	0.038	16.773	0.011	0.011	0.000	0.000	0.000	0.000
77	B	123	SER	0	-0.050	-0.026	17.914	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	124	PRO	0	0.028	0.002	17.632	0.005	0.005	0.000	0.000	0.000	0.000
79	B	125	ASP	-1	-0.800	-0.862	18.528	-0.026	-0.026	0.000	0.000	0.000	0.000
80	B	126	GLY	0	0.055	0.021	20.060	0.006	0.006	0.000	0.000	0.000	0.000
81	B	127	HIS	1	0.795	0.868	20.742	0.019	0.019	0.000	0.000	0.000	0.000
82	B	128	ARG	1	0.971	0.987	23.093	0.026	0.026	0.000	0.000	0.000	0.000
83	B	129	LEU	0	0.031	0.023	20.024	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	130	TYR	0	0.024	0.024	21.449	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	131	VAL	0	0.012	0.012	21.068	0.012	0.012	0.000	0.000	0.000	0.000
86	B	132	THR	0	-0.019	-0.031	20.341	-0.014	-0.014	0.000	0.000	0.000	0.000
87	B	133	ILE	0	0.003	0.009	22.053	0.023	0.023	0.000	0.000	0.000	0.000
88	B	134	PRO	0	0.010	0.022	21.136	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	135	LEU	0	0.016	-0.003	24.281	0.012	0.012	0.000	0.000	0.000	0.000
90	B	136	GLY	0	-0.031	-0.027	27.346	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	137	ILE	0	0.037	0.013	29.167	0.001	0.001	0.000	0.000	0.000	0.000
92	B	138	LYS	1	0.920	0.989	30.633	-0.081	-0.081	0.000	0.000	0.000	0.000
93	B	139	LEU	0	0.033	0.009	34.672	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	140	GLN	0	0.009	0.008	38.106	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	141	VAL	0	0.008	0.011	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	142	ASN	0	-0.044	-0.026	44.049	0.001	0.001	0.000	0.000	0.000	0.000
97	B	143	THR	0	0.026	0.010	47.614	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	144	PRO	0	0.011	0.009	50.115	0.001	0.001	0.000	0.000	0.000	0.000
99	B	145	LEU	0	0.004	0.000	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	146	VAL	0	-0.023	0.036	51.823	0.001	0.001	0.000	0.000	0.000	0.000
101	B	147	GLY	0	0.040	-0.018	51.388	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	148	ALA	0	0.016	-0.005	47.515	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	149	SER	0	-0.021	0.008	47.189	0.001	0.001	0.000	0.000	0.000	0.000
104	B	150	LEU	0	-0.021	-0.035	43.456	0.001	0.001	0.000	0.000	0.000	0.000
105	B	151	LEU	0	-0.006	0.018	41.556	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	152	ARG	1	0.919	0.964	37.346	-0.042	-0.042	0.000	0.000	0.000	0.000
107	B	153	LEU	0	0.015	0.005	36.086	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	154	ALA	0	-0.010	-0.019	31.178	0.005	0.005	0.000	0.000	0.000	0.000
109	B	155	VAL	0	-0.007	-0.003	31.828	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	156	LYS	1	0.947	0.972	24.112	-0.087	-0.087	0.000	0.000	0.000	0.000
111	B	157	MET	0	0.004	0.015	28.109	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	158	ASP	-1	-0.830	-0.909	22.946	0.080	0.080	0.000	0.000	0.000	0.000
113	B	159	ILE	0	-0.016	-0.006	26.285	-0.011	-0.011	0.000	0.000	0.000	0.000
114	B	160	THR	0	-0.032	-0.027	23.620	0.008	0.008	0.000	0.000	0.000	0.000
115	B	161	ALA	0	0.016	0.023	25.940	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	162	GLU	-1	-0.936	-0.970	26.083	0.022	0.022	0.000	0.000	0.000	0.000
117	B	163	ILE	0	-0.021	-0.016	24.388	0.003	0.003	0.000	0.000	0.000	0.000
118	B	164	LEU	0	-0.008	0.002	26.710	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	165	ALA	0	0.022	0.003	28.531	0.007	0.007	0.000	0.000	0.000	0.000
120	B	166	VAL	0	-0.015	0.011	30.372	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	167	ARG	1	0.966	0.981	34.104	-0.016	-0.016	0.000	0.000	0.000	0.000
122	B	168	ASP	-1	-0.745	-0.873	36.980	0.033	0.033	0.000	0.000	0.000	0.000
123	B	169	LYS	1	0.920	0.942	40.424	-0.024	-0.024	0.000	0.000	0.000	0.000
124	B	170	GLN	0	-0.048	-0.025	42.442	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	171	GLU	-1	-0.927	-0.959	39.764	0.022	0.022	0.000	0.000	0.000	0.000
126	B	172	ARG	1	0.869	0.951	38.041	-0.038	-0.038	0.000	0.000	0.000	0.000
127	B	173	ILE	0	-0.002	-0.022	31.819	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	174	HIS	0	-0.073	-0.029	33.742	0.006	0.006	0.000	0.000	0.000	0.000
129	B	175	LEU	0	0.023	0.005	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	176	VAL	0	-0.075	-0.039	30.950	0.002	0.002	0.000	0.000	0.000	0.000
131	B	177	LEU	0	0.017	0.003	29.774	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	178	GLY	0	-0.014	0.002	30.628	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	179	ASP	-1	-0.888	-0.945	30.470	0.011	0.011	0.000	0.000	0.000	0.000
134	B	180	CYS	0	-0.127	-0.065	30.218	0.007	0.007	0.000	0.000	0.000	0.000
135	B	181	THR	0	0.022	0.011	30.196	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	182	HIS	0	0.066	0.025	29.589	0.009	0.009	0.000	0.000	0.000	0.000
137	B	183	SER	0	0.001	0.010	24.561	-0.012	-0.012	0.000	0.000	0.000	0.000
138	B	184	PRO	0	0.085	0.090	27.158	0.001	0.001	0.000	0.000	0.000	0.000
139	B	185	GLY	0	-0.029	-0.012	27.216	0.001	0.001	0.000	0.000	0.000	0.000
140	B	186	SER	0	-0.100	-0.111	25.708	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	187	LEU	0	-0.024	-0.003	26.718	0.007	0.007	0.000	0.000	0.000	0.000
142	B	188	GLN	0	-0.017	-0.010	24.826	0.000	0.000	0.000	0.000	0.000	0.000
143	B	189	ILE	0	-0.003	0.001	29.775	0.008	0.008	0.000	0.000	0.000	0.000
144	B	190	SER	0	-0.033	-0.012	30.151	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	191	LEU	0	-0.010	-0.012	32.561	0.003	0.003	0.000	0.000	0.000	0.000
146	B	192	LEU	0	-0.039	-0.024	32.249	0.002	0.002	0.000	0.000	0.000	0.000
147	B	193	ASP	-1	-0.838	-0.892	34.646	0.037	0.037	0.000	0.000	0.000	0.000
148	B	194	GLY	0	0.017	-0.035	37.808	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	195	LEU	0	-0.028	-0.045	39.880	0.000	0.000	0.000	0.000	0.000	0.000
150	B	196	GLY	0	0.102	0.067	41.560	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	197	PRO	0	-0.013	-0.007	42.672	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	198	LEU	0	0.027	0.010	45.756	0.000	0.000	0.000	0.000	0.000	0.000
153	B	199	PRO	0	-0.026	-0.009	47.135	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	200	ILE	0	-0.006	0.030	44.090	0.000	0.000	0.000	0.000	0.000	0.000
155	B	201	GLN	0	0.013	0.001	42.351	0.002	0.002	0.000	0.000	0.000	0.000
156	B	202	GLY	0	0.030	0.029	44.107	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	203	LEU	0	0.000	0.005	45.235	0.000	0.000	0.000	0.000	0.000	0.000
158	B	204	LEU	0	0.003	-0.015	38.449	0.001	0.001	0.000	0.000	0.000	0.000
159	B	205	ASP	-1	-0.928	-0.963	41.258	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	206	SER	0	-0.011	0.001	42.591	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	207	LEU	0	-0.029	-0.037	41.386	0.001	0.001	0.000	0.000	0.000	0.000
162	B	208	THR	0	-0.020	-0.012	37.451	0.001	0.001	0.000	0.000	0.000	0.000
163	B	209	GLY	0	0.048	0.037	38.620	0.000	0.000	0.000	0.000	0.000	0.000
164	B	210	ILE	0	-0.031	-0.025	40.648	0.000	0.000	0.000	0.000	0.000	0.000
165	B	211	LEU	0	0.011	-0.003	37.173	0.001	0.001	0.000	0.000	0.000	0.000
166	B	212	ASN	0	-0.011	-0.014	35.146	0.004	0.004	0.000	0.000	0.000	0.000
167	B	213	LYS	1	0.917	0.967	36.849	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	214	VAL	0	-0.014	0.006	39.539	0.000	0.000	0.000	0.000	0.000	0.000
169	B	215	LEU	0	0.017	0.002	35.105	0.002	0.002	0.000	0.000	0.000	0.000
170	B	216	PRO	0	0.004	0.016	33.867	0.005	0.005	0.000	0.000	0.000	0.000
171	B	217	GLU	-1	-0.841	-0.935	35.067	0.019	0.019	0.000	0.000	0.000	0.000
172	B	218	LEU	0	-0.054	-0.022	37.937	0.002	0.002	0.000	0.000	0.000	0.000
173	B	219	VAL	0	0.007	-0.005	32.250	0.003	0.003	0.000	0.000	0.000	0.000
174	B	220	GLN	0	0.040	0.010	33.443	0.004	0.004	0.000	0.000	0.000	0.000
175	B	221	GLY	0	-0.031	-0.014	34.555	0.001	0.001	0.000	0.000	0.000	0.000
176	B	222	ASN	0	-0.025	-0.019	36.934	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	223	VAL	0	-0.016	-0.012	30.604	0.004	0.004	0.000	0.000	0.000	0.000
178	B	225	PRO	0	0.030	0.004	33.969	0.002	0.002	0.000	0.000	0.000	0.000
179	B	226	LEU	0	0.034	0.034	32.913	0.002	0.002	0.000	0.000	0.000	0.000
180	B	227	VAL	0	0.014	0.002	28.570	0.003	0.003	0.000	0.000	0.000	0.000
181	B	228	ASN	0	-0.073	-0.056	31.505	0.001	0.001	0.000	0.000	0.000	0.000
182	B	229	GLU	-1	-0.889	-0.922	33.692	0.053	0.053	0.000	0.000	0.000	0.000
183	B	230	VAL	0	-0.017	-0.010	29.528	0.002	0.002	0.000	0.000	0.000	0.000
184	B	231	LEU	0	-0.035	-0.018	27.434	0.004	0.004	0.000	0.000	0.000	0.000
185	B	232	ARG	1	0.916	0.965	31.005	-0.050	-0.050	0.000	0.000	0.000	0.000
186	B	233	GLY	0	-0.023	-0.007	33.487	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	234	LEU	0	-0.040	-0.009	27.372	0.008	0.008	0.000	0.000	0.000	0.000
188	B	235	ASP	-1	-0.897	-0.947	29.178	0.106	0.106	0.000	0.000	0.000	0.000
189	B	236	ILE	0	0.044	0.009	30.109	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	237	THR	0	-0.009	-0.015	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	238	LEU	0	0.018	0.019	23.705	0.002	0.002	0.000	0.000	0.000	0.000
192	B	239	VAL	0	0.001	0.002	26.060	0.000	0.000	0.000	0.000	0.000	0.000
193	B	240	HIS	0	-0.023	-0.009	27.752	-0.007	-0.007	0.000	0.000	0.000	0.000
194	B	241	ASP	-1	-0.843	-0.938	24.146	0.102	0.102	0.000	0.000	0.000	0.000
195	B	242	ILE	0	-0.026	-0.013	22.530	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	243	VAL	0	0.022	0.009	24.217	-0.009	-0.009	0.000	0.000	0.000	0.000
197	B	244	ASN	0	0.022	0.006	25.923	-0.016	-0.016	0.000	0.000	0.000	0.000
198	B	245	MET	0	0.002	0.021	20.478	-0.013	-0.013	0.000	0.000	0.000	0.000
199	B	246	LEU	0	-0.010	0.012	22.097	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	247	ILE	0	-0.068	-0.038	24.170	-0.012	-0.012	0.000	0.000	0.000	0.000
201	B	248	HIS	1	0.799	0.882	24.191	-0.040	-0.040	0.000	0.000	0.000	0.000
202	B	249	GLY	0	-0.044	0.007	22.317	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	250	LEU	0	-0.001	-0.008	19.012	-0.010	-0.010	0.000	0.000	0.000	0.000
204	B	251	GLN	0	-0.021	-0.031	14.356	0.002	0.002	0.000	0.000	0.000	0.000
205	B	252	PHE	0	0.017	0.001	15.350	0.014	0.014	0.000	0.000	0.000	0.000
206	B	253	VAL	0	-0.030	-0.007	14.146	0.048	0.048	0.000	0.000	0.000	0.000
207	B	254	ILE	0	-0.006	-0.003	8.197	-0.051	-0.051	0.000	0.000	0.000	0.000
208	B	255	LYS	1	0.884	0.949	7.711	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:LEU)