FMO DATABASE

FMODB ID: 176KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2049503.37683
FMO2-HF: Nuclear repulsion	1972949.768294
FMO2-HF: Total energy	-76553.608536
FMO2-MP2: Total energy	-76779.207091

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.
0.37	2.245	-0.022	-0.967	-0.886	0.002

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 : -0.016 / 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	0.020	0.008	3.859	0.230	2.105	-0.022	-0.967	-0.886	0.002
4	B	37	ASN	0	0.023	0.007	6.976	-0.357	-0.357	0.000	0.000	0.000	0.000
5	B	38	PRO	0	-0.015	0.001	10.367	0.109	0.109	0.000	0.000	0.000	0.000
6	B	39	ALA	0	0.011	-0.008	13.235	-0.073	-0.073	0.000	0.000	0.000	0.000
7	B	40	LEU	0	-0.010	-0.006	14.169	0.097	0.097	0.000	0.000	0.000	0.000
8	B	41	PRO	0	0.005	0.029	15.538	0.012	0.012	0.000	0.000	0.000	0.000
9	B	42	LEU	0	-0.036	-0.020	15.438	0.040	0.040	0.000	0.000	0.000	0.000
10	B	43	SER	0	-0.036	-0.021	18.977	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	44	PRO	0	0.012	0.008	21.282	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	45	THR	0	0.004	-0.002	16.422	0.032	0.032	0.000	0.000	0.000	0.000
13	B	46	GLY	0	0.057	0.039	17.067	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	47	LEU	0	0.032	0.010	18.122	0.007	0.007	0.000	0.000	0.000	0.000
15	B	48	ALA	0	0.030	0.016	15.759	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	49	GLY	0	0.051	0.028	17.089	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	50	SER	0	-0.023	-0.026	17.919	-0.007	-0.007	0.000	0.000	0.000	0.000
18	B	51	LEU	0	0.004	0.009	20.933	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	52	THR	0	0.035	0.013	18.048	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	53	ASN	0	0.027	0.013	19.587	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	54	ALA	0	0.016	0.020	22.634	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	55	LEU	0	0.019	0.003	23.790	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	56	SER	0	-0.003	0.007	23.398	-0.014	-0.014	0.000	0.000	0.000	0.000
24	B	57	ASN	0	-0.011	-0.025	25.467	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	58	GLY	0	0.023	0.035	28.092	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	59	LEU	0	0.004	-0.006	26.894	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	60	LEU	0	-0.029	-0.020	26.754	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	61	SER	0	-0.072	-0.054	30.837	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	62	GLY	0	-0.006	0.019	33.387	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	63	GLY	0	-0.013	0.007	34.459	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	64	LEU	0	0.008	-0.022	30.061	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	65	LEU	0	0.005	-0.005	29.911	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	66	GLY	0	0.038	0.026	33.843	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	67	ILE	0	0.011	0.007	36.258	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	68	MET	0	-0.038	-0.017	32.631	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	69	GLU	-1	-0.878	-0.955	36.112	0.060	0.060	0.000	0.000	0.000	0.000
37	B	70	ASN	0	-0.068	-0.039	38.414	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	71	LEU	0	0.004	0.016	36.181	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	72	PRO	0	0.032	0.029	40.777	0.000	0.000	0.000	0.000	0.000	0.000
40	B	73	LEU	0	0.006	-0.017	39.044	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	74	LEU	0	0.019	0.006	43.490	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	75	ASP	-1	-0.814	-0.896	46.770	0.020	0.020	0.000	0.000	0.000	0.000
43	B	76	ILE	0	-0.051	-0.007	43.878	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	77	LEU	0	-0.040	-0.004	47.426	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	78	LYS	1	0.759	0.857	49.994	-0.023	-0.023	0.000	0.000	0.000	0.000
46	B	92	LEU	0	0.057	0.020	64.519	0.000	0.000	0.000	0.000	0.000	0.000
47	B	93	GLY	0	0.052	0.030	63.049	0.000	0.000	0.000	0.000	0.000	0.000
48	B	94	LYS	1	0.930	0.943	61.415	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	95	VAL	0	-0.008	0.004	60.469	0.000	0.000	0.000	0.000	0.000	0.000
50	B	96	THR	0	-0.026	-0.011	59.369	0.001	0.001	0.000	0.000	0.000	0.000
51	B	97	SER	0	-0.039	-0.013	56.747	0.001	0.001	0.000	0.000	0.000	0.000
52	B	98	VAL	0	0.003	-0.002	51.907	0.000	0.000	0.000	0.000	0.000	0.000
53	B	99	ILE	0	0.004	-0.004	51.748	0.000	0.000	0.000	0.000	0.000	0.000
54	B	100	PRO	0	0.013	0.017	47.928	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	101	GLY	0	0.020	0.020	50.267	0.001	0.001	0.000	0.000	0.000	0.000
56	B	102	LEU	0	0.019	-0.009	46.405	0.000	0.000	0.000	0.000	0.000	0.000
57	B	103	ASN	0	0.020	0.000	49.313	0.002	0.002	0.000	0.000	0.000	0.000
58	B	104	ASN	0	-0.032	-0.011	51.210	0.000	0.000	0.000	0.000	0.000	0.000
59	B	105	VAL	0	-0.011	-0.005	46.833	0.001	0.001	0.000	0.000	0.000	0.000
60	B	106	ILE	0	-0.042	-0.024	49.980	0.000	0.000	0.000	0.000	0.000	0.000
61	B	107	ASP	-1	-0.846	-0.942	47.667	0.029	0.029	0.000	0.000	0.000	0.000
62	B	108	ILE	0	-0.034	-0.029	42.571	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	109	LYS	1	0.876	0.959	43.174	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	110	VAL	0	-0.001	-0.001	37.509	0.000	0.000	0.000	0.000	0.000	0.000
65	B	111	THR	0	-0.049	-0.031	37.717	0.000	0.000	0.000	0.000	0.000	0.000
66	B	112	ASP	-1	-0.845	-0.904	32.488	0.084	0.084	0.000	0.000	0.000	0.000
67	B	113	PRO	0	-0.014	0.005	32.575	0.002	0.002	0.000	0.000	0.000	0.000
68	B	114	GLN	0	0.002	-0.010	26.575	0.004	0.004	0.000	0.000	0.000	0.000
69	B	115	LEU	0	0.025	0.007	25.116	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	116	LEU	0	-0.100	-0.041	21.704	0.012	0.012	0.000	0.000	0.000	0.000
71	B	117	GLU	-1	-0.852	-0.939	17.968	0.279	0.279	0.000	0.000	0.000	0.000
72	B	118	LEU	0	-0.031	-0.003	19.569	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	119	GLY	0	0.026	0.031	17.365	0.027	0.027	0.000	0.000	0.000	0.000
74	B	120	LEU	0	-0.012	-0.017	16.714	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	121	VAL	0	-0.029	-0.014	15.563	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	122	GLN	0	0.031	0.003	16.826	0.018	0.018	0.000	0.000	0.000	0.000
77	B	123	SER	0	-0.021	-0.031	17.529	-0.026	-0.026	0.000	0.000	0.000	0.000
78	B	124	PRO	0	0.035	0.020	17.259	0.002	0.002	0.000	0.000	0.000	0.000
79	B	125	ASP	-1	-0.776	-0.850	18.222	-0.052	-0.052	0.000	0.000	0.000	0.000
80	B	126	GLY	0	0.009	0.004	19.499	0.008	0.008	0.000	0.000	0.000	0.000
81	B	127	HIS	1	0.810	0.900	20.320	0.041	0.041	0.000	0.000	0.000	0.000
82	B	128	ARG	1	0.880	0.953	22.808	0.043	0.043	0.000	0.000	0.000	0.000
83	B	129	LEU	0	0.014	0.007	19.950	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	130	TYR	0	-0.041	-0.043	21.048	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	131	VAL	0	0.001	0.007	20.693	0.009	0.009	0.000	0.000	0.000	0.000
86	B	132	THR	0	-0.008	-0.005	20.670	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	133	ILE	0	0.034	0.004	22.491	0.018	0.018	0.000	0.000	0.000	0.000
88	B	134	PRO	0	0.001	0.029	21.021	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	135	LEU	0	0.035	0.002	24.275	0.012	0.012	0.000	0.000	0.000	0.000
90	B	136	GLY	0	-0.032	-0.022	27.198	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	137	ILE	0	0.004	0.015	29.329	0.003	0.003	0.000	0.000	0.000	0.000
92	B	138	LYS	1	0.837	0.916	30.347	-0.079	-0.079	0.000	0.000	0.000	0.000
93	B	139	LEU	0	0.013	0.010	35.154	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	140	GLN	0	0.027	0.008	38.638	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	141	VAL	0	0.025	0.026	41.770	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	142	ASN	0	-0.024	-0.020	44.450	0.002	0.002	0.000	0.000	0.000	0.000
97	B	143	THR	0	0.009	0.005	47.931	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	144	PRO	0	0.020	0.010	50.649	0.001	0.001	0.000	0.000	0.000	0.000
99	B	145	LEU	0	-0.014	0.003	51.517	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	146	VAL	0	0.043	0.028	52.103	0.001	0.001	0.000	0.000	0.000	0.000
101	B	147	GLY	0	-0.023	-0.015	52.079	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	148	ALA	0	0.015	-0.007	47.836	0.000	0.000	0.000	0.000	0.000	0.000
103	B	149	SER	0	0.008	0.017	47.759	0.001	0.001	0.000	0.000	0.000	0.000
104	B	150	LEU	0	-0.046	-0.031	44.316	0.001	0.001	0.000	0.000	0.000	0.000
105	B	151	LEU	0	-0.003	0.007	42.814	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	152	ARG	1	0.828	0.884	37.062	-0.041	-0.041	0.000	0.000	0.000	0.000
107	B	153	LEU	0	0.011	0.003	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	154	ALA	0	-0.004	0.002	31.143	0.005	0.005	0.000	0.000	0.000	0.000
109	B	155	VAL	0	-0.010	-0.010	31.958	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	156	LYS	1	0.846	0.907	24.348	-0.080	-0.080	0.000	0.000	0.000	0.000
111	B	157	MET	0	0.005	0.015	27.867	-0.010	-0.010	0.000	0.000	0.000	0.000
112	B	158	ASP	-1	-0.823	-0.922	22.756	0.071	0.071	0.000	0.000	0.000	0.000
113	B	159	ILE	0	-0.022	-0.006	26.301	-0.010	-0.010	0.000	0.000	0.000	0.000
114	B	160	THR	0	-0.020	-0.007	23.644	0.006	0.006	0.000	0.000	0.000	0.000
115	B	161	ALA	0	0.029	0.005	25.376	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	162	GLU	-1	-0.831	-0.899	25.397	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	163	ILE	0	-0.021	-0.013	23.754	0.005	0.005	0.000	0.000	0.000	0.000
118	B	164	LEU	0	-0.008	0.000	26.437	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	165	ALA	0	0.030	0.014	28.189	0.005	0.005	0.000	0.000	0.000	0.000
120	B	166	VAL	0	-0.016	0.002	30.015	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	167	ARG	1	0.855	0.899	33.722	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	168	ASP	-1	-0.751	-0.845	36.701	0.021	0.021	0.000	0.000	0.000	0.000
123	B	169	LYS	1	0.940	0.954	40.345	-0.014	-0.014	0.000	0.000	0.000	0.000
124	B	170	GLN	0	-0.061	-0.033	42.428	0.000	0.000	0.000	0.000	0.000	0.000
125	B	171	GLU	-1	-0.813	-0.863	39.805	0.011	0.011	0.000	0.000	0.000	0.000
126	B	172	ARG	1	0.830	0.896	37.599	-0.026	-0.026	0.000	0.000	0.000	0.000
127	B	173	ILE	0	-0.021	-0.027	31.923	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	174	HIS	0	-0.048	-0.026	33.355	0.006	0.006	0.000	0.000	0.000	0.000
129	B	175	LEU	0	0.008	0.006	26.625	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	176	VAL	0	-0.035	-0.022	30.562	0.002	0.002	0.000	0.000	0.000	0.000
131	B	177	LEU	0	0.024	0.014	29.535	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	178	GLY	0	-0.002	0.006	30.145	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	179	ASP	-1	-0.896	-0.952	30.530	0.000	0.000	0.000	0.000	0.000	0.000
134	B	180	CYS	0	-0.149	-0.058	29.960	0.004	0.004	0.000	0.000	0.000	0.000
135	B	181	THR	0	0.014	0.001	29.787	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	182	HIS	0	0.023	0.004	29.247	0.007	0.007	0.000	0.000	0.000	0.000
137	B	183	SER	0	0.006	0.015	24.396	-0.011	-0.011	0.000	0.000	0.000	0.000
138	B	184	PRO	0	0.044	0.020	27.489	0.001	0.001	0.000	0.000	0.000	0.000
139	B	185	GLY	0	0.003	-0.003	26.871	0.003	0.003	0.000	0.000	0.000	0.000
140	B	186	SER	0	-0.040	-0.030	25.614	0.003	0.003	0.000	0.000	0.000	0.000
141	B	187	LEU	0	-0.038	-0.004	26.774	0.008	0.008	0.000	0.000	0.000	0.000
142	B	188	GLN	0	-0.035	-0.007	24.660	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	189	ILE	0	0.020	0.001	29.965	0.007	0.007	0.000	0.000	0.000	0.000
144	B	190	SER	0	-0.038	-0.023	30.381	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	191	LEU	0	-0.016	-0.012	32.730	0.003	0.003	0.000	0.000	0.000	0.000
146	B	192	LEU	0	0.002	-0.003	32.450	0.001	0.001	0.000	0.000	0.000	0.000
147	B	193	ASP	-1	-0.781	-0.837	35.356	0.037	0.037	0.000	0.000	0.000	0.000
148	B	194	GLY	0	0.026	-0.007	38.451	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	195	LEU	0	-0.060	-0.030	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	196	GLY	0	0.061	0.025	41.248	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	197	PRO	0	-0.029	-0.014	42.702	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	198	LEU	0	0.018	0.023	46.020	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	199	PRO	0	0.014	0.009	47.794	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	200	ILE	0	-0.009	0.000	43.891	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	201	GLN	0	0.043	0.004	42.762	0.002	0.002	0.000	0.000	0.000	0.000
156	B	202	GLY	0	0.042	0.031	44.061	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	203	LEU	0	-0.007	0.000	45.869	0.000	0.000	0.000	0.000	0.000	0.000
158	B	204	LEU	0	0.022	0.005	38.381	0.001	0.001	0.000	0.000	0.000	0.000
159	B	205	ASP	-1	-0.932	-0.937	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	206	SER	0	-0.020	-0.018	42.517	0.000	0.000	0.000	0.000	0.000	0.000
161	B	207	LEU	0	-0.029	-0.012	41.772	0.001	0.001	0.000	0.000	0.000	0.000
162	B	208	THR	0	-0.041	-0.039	37.565	0.000	0.000	0.000	0.000	0.000	0.000
163	B	209	GLY	0	0.037	0.026	38.720	0.000	0.000	0.000	0.000	0.000	0.000
164	B	210	ILE	0	-0.037	-0.022	40.980	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	211	LEU	0	0.030	0.002	37.410	0.001	0.001	0.000	0.000	0.000	0.000
166	B	212	ASN	0	0.007	-0.011	34.567	0.003	0.003	0.000	0.000	0.000	0.000
167	B	213	LYS	1	0.903	0.954	36.888	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	214	VAL	0	-0.006	0.012	39.121	0.000	0.000	0.000	0.000	0.000	0.000
169	B	215	LEU	0	0.008	0.006	35.274	0.002	0.002	0.000	0.000	0.000	0.000
170	B	216	PRO	0	0.016	0.008	33.819	0.003	0.003	0.000	0.000	0.000	0.000
171	B	217	GLU	-1	-0.828	-0.924	34.962	0.012	0.012	0.000	0.000	0.000	0.000
172	B	218	LEU	0	-0.014	-0.008	37.848	0.002	0.002	0.000	0.000	0.000	0.000
173	B	219	VAL	0	0.002	0.006	32.158	0.003	0.003	0.000	0.000	0.000	0.000
174	B	220	GLN	0	0.029	0.018	33.688	0.003	0.003	0.000	0.000	0.000	0.000
175	B	221	GLY	0	-0.017	-0.014	34.687	0.002	0.002	0.000	0.000	0.000	0.000
176	B	222	ASN	0	-0.065	-0.040	37.032	0.000	0.000	0.000	0.000	0.000	0.000
177	B	223	VAL	0	-0.005	-0.008	30.488	0.003	0.003	0.000	0.000	0.000	0.000
178	B	225	PRO	0	0.028	0.005	33.740	0.001	0.001	0.000	0.000	0.000	0.000
179	B	226	LEU	0	0.013	0.018	32.969	0.002	0.002	0.000	0.000	0.000	0.000
180	B	227	VAL	0	0.039	0.004	28.145	0.003	0.003	0.000	0.000	0.000	0.000
181	B	228	ASN	0	-0.050	-0.032	31.285	0.000	0.000	0.000	0.000	0.000	0.000
182	B	229	GLU	-1	-0.809	-0.886	33.546	0.038	0.038	0.000	0.000	0.000	0.000
183	B	230	VAL	0	-0.019	-0.001	29.606	0.003	0.003	0.000	0.000	0.000	0.000
184	B	231	LEU	0	-0.052	-0.030	27.092	0.004	0.004	0.000	0.000	0.000	0.000
185	B	232	ARG	1	0.824	0.905	30.696	-0.036	-0.036	0.000	0.000	0.000	0.000
186	B	233	GLY	0	-0.010	0.003	33.127	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	234	LEU	0	-0.048	-0.013	26.911	0.007	0.007	0.000	0.000	0.000	0.000
188	B	235	ASP	-1	-0.856	-0.935	28.796	0.080	0.080	0.000	0.000	0.000	0.000
189	B	236	ILE	0	0.032	0.009	29.886	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	237	THR	0	-0.036	-0.027	27.267	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	238	LEU	0	-0.021	-0.001	24.046	0.000	0.000	0.000	0.000	0.000	0.000
192	B	239	VAL	0	0.021	0.003	25.853	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	240	HIS	0	0.006	0.006	27.823	-0.009	-0.009	0.000	0.000	0.000	0.000
194	B	241	ASP	-1	-0.843	-0.924	24.240	0.066	0.066	0.000	0.000	0.000	0.000
195	B	242	ILE	0	-0.022	-0.006	22.069	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	243	VAL	0	0.015	0.007	24.110	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	244	ASN	0	-0.029	-0.020	26.048	-0.014	-0.014	0.000	0.000	0.000	0.000
198	B	245	MET	0	-0.018	0.010	20.161	-0.012	-0.012	0.000	0.000	0.000	0.000
199	B	246	LEU	0	0.009	0.019	21.799	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	247	ILE	0	-0.004	-0.006	23.927	-0.011	-0.011	0.000	0.000	0.000	0.000
201	B	248	HIS	1	0.807	0.882	23.951	-0.018	-0.018	0.000	0.000	0.000	0.000
202	B	249	GLY	0	-0.011	0.010	22.123	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	250	LEU	0	-0.029	-0.013	18.912	-0.012	-0.012	0.000	0.000	0.000	0.000
204	B	251	GLN	0	-0.021	-0.028	14.251	0.016	0.016	0.000	0.000	0.000	0.000
205	B	252	PHE	0	0.008	-0.008	15.328	0.011	0.011	0.000	0.000	0.000	0.000
206	B	253	VAL	0	-0.019	0.004	14.226	0.041	0.041	0.000	0.000	0.000	0.000
207	B	254	ILE	0	0.000	-0.002	8.177	-0.051	-0.051	0.000	0.000	0.000	0.000
208	B	255	LYS	1	0.894	0.959	7.318	0.056	0.056	0.000	0.000	0.000	0.000

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