FMO DATABASE

FMODB ID: QY94Y

Calculation Name: 5CEN-A-Xray372

Preferred Name: Mitogen-activated protein kinase kinase kinase 12

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5CEN

Chain ID: A

ChEMBL ID: CHEMBL1908389

UniProt ID: Q12852

Base Structure: X-ray

Registration Date: 2023-09-20

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4042860.557237
FMO2-HF: Nuclear repulsion	3930889.615405
FMO2-HF: Total energy	-111970.941832
FMO2-MP2: Total energy	-112296.575323

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(A:117:LEU)

Summations of interaction energy for fragment #1(A:117: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.
-12.041	-5.99	0.958	-2.615	-4.392	-0.013

Interaction energy analysis for fragmet #1(A:117:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.014

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	A	119	GLU	-1	-0.834	-0.891	3.157	-2.894	-0.216	0.011	-1.171	-1.518	0.001
4	A	120	VAL	0	-0.024	-0.013	2.736	-4.817	-2.454	0.861	-1.293	-1.931	-0.014
5	A	121	PRO	0	0.036	0.024	2.856	0.098	0.755	0.088	-0.117	-0.628	0.000
6	A	122	PHE	0	0.076	0.007	5.867	0.208	0.208	0.000	0.000	0.000	0.000
7	A	123	GLU	-1	-0.884	-0.947	8.194	-1.380	-1.380	0.000	0.000	0.000	0.000
8	A	124	GLU	-1	-0.864	-0.922	4.589	-2.282	-2.202	-0.001	-0.004	-0.074	0.000
9	A	125	ILE	0	-0.088	-0.044	8.979	0.136	0.136	0.000	0.000	0.000	0.000
10	A	126	LEU	0	0.001	0.004	11.574	0.099	0.099	0.000	0.000	0.000	0.000
11	A	127	ASP	-1	-0.822	-0.903	14.457	-0.305	-0.305	0.000	0.000	0.000	0.000
12	A	128	LEU	0	-0.007	0.006	14.762	0.042	0.042	0.000	0.000	0.000	0.000
13	A	129	GLN	0	-0.032	-0.015	18.433	0.041	0.041	0.000	0.000	0.000	0.000
14	A	130	TRP	0	-0.065	-0.025	21.467	0.005	0.005	0.000	0.000	0.000	0.000
15	A	131	VAL	0	-0.011	-0.014	21.935	0.013	0.013	0.000	0.000	0.000	0.000
16	A	132	GLY	0	0.082	0.050	24.067	0.021	0.021	0.000	0.000	0.000	0.000
17	A	133	SER	0	-0.081	-0.032	23.954	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	134	GLY	0	0.096	0.045	22.991	0.015	0.015	0.000	0.000	0.000	0.000
19	A	135	ALA	0	-0.032	-0.007	23.668	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	136	GLN	0	-0.007	-0.011	22.565	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	137	GLY	0	0.007	-0.001	20.714	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	138	ALA	0	-0.009	0.013	21.122	0.025	0.025	0.000	0.000	0.000	0.000
23	A	139	VAL	0	-0.027	-0.028	19.362	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	140	PHE	0	-0.013	-0.004	17.934	0.017	0.017	0.000	0.000	0.000	0.000
25	A	141	LEU	0	0.049	0.043	18.351	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	142	GLY	0	0.044	0.012	15.821	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	143	ARG	1	0.813	0.893	13.962	0.372	0.372	0.000	0.000	0.000	0.000
28	A	144	PHE	0	0.031	0.011	5.019	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	145	HIS	1	0.778	0.866	4.023	1.564	1.759	0.000	-0.023	-0.172	0.000
30	A	146	GLY	0	0.028	0.021	9.207	0.116	0.116	0.000	0.000	0.000	0.000
31	A	147	GLU	-1	-0.825	-0.879	12.057	0.230	0.230	0.000	0.000	0.000	0.000
32	A	148	GLU	-1	-0.902	-0.956	13.825	-0.192	-0.192	0.000	0.000	0.000	0.000
33	A	149	VAL	0	-0.076	-0.046	11.681	0.042	0.042	0.000	0.000	0.000	0.000
34	A	150	ALA	0	0.041	0.026	15.151	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	151	VAL	0	0.000	-0.013	13.119	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	152	LYS	1	0.837	0.909	15.192	0.165	0.165	0.000	0.000	0.000	0.000
37	A	153	LYS	1	0.836	0.927	15.822	0.379	0.379	0.000	0.000	0.000	0.000
38	A	154	VAL	0	0.013	-0.002	15.780	0.057	0.057	0.000	0.000	0.000	0.000
39	A	155	ARG	1	0.766	0.842	18.371	0.158	0.158	0.000	0.000	0.000	0.000
40	A	156	ASP	-1	-0.805	-0.903	17.432	-0.263	-0.263	0.000	0.000	0.000	0.000
41	A	157	LEU	0	0.073	0.026	12.045	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	158	LYS	1	0.834	0.918	14.843	0.083	0.083	0.000	0.000	0.000	0.000
43	A	159	GLU	-1	-0.807	-0.894	17.400	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	160	THR	0	-0.033	-0.025	11.824	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	161	ASP	-1	-0.889	-0.920	12.378	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	162	ILE	0	0.004	-0.005	12.074	0.076	0.076	0.000	0.000	0.000	0.000
47	A	163	LYS	1	0.864	0.930	9.445	0.432	0.432	0.000	0.000	0.000	0.000
48	A	164	HIS	0	0.009	0.006	11.530	0.159	0.159	0.000	0.000	0.000	0.000
49	A	165	LEU	0	0.037	0.017	14.261	0.043	0.043	0.000	0.000	0.000	0.000
50	A	166	ARG	1	0.937	1.000	4.740	-3.185	-3.107	-0.001	-0.007	-0.069	0.000
51	A	167	LYS	1	0.914	0.930	11.338	-0.438	-0.438	0.000	0.000	0.000	0.000
52	A	168	LEU	0	-0.014	0.017	13.401	0.001	0.001	0.000	0.000	0.000	0.000
53	A	169	LYS	1	0.882	0.927	11.423	-0.881	-0.881	0.000	0.000	0.000	0.000
54	A	170	HIS	0	0.064	0.036	17.301	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	171	PRO	0	0.045	0.020	20.124	0.000	0.000	0.000	0.000	0.000	0.000
56	A	172	ASN	0	0.004	0.002	21.667	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	173	ILE	0	-0.050	-0.015	18.198	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	174	ILE	0	-0.018	0.004	16.542	0.024	0.024	0.000	0.000	0.000	0.000
59	A	175	THR	0	-0.038	-0.049	12.252	0.076	0.076	0.000	0.000	0.000	0.000
60	A	176	PHE	0	-0.024	-0.029	11.427	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	177	LYS	1	0.741	0.848	8.881	0.030	0.030	0.000	0.000	0.000	0.000
62	A	178	GLY	0	-0.001	-0.006	6.638	0.067	0.067	0.000	0.000	0.000	0.000
63	A	179	VAL	0	-0.042	-0.006	6.744	0.327	0.327	0.000	0.000	0.000	0.000
64	A	180	CYS	0	-0.025	0.005	6.757	-0.504	-0.504	0.000	0.000	0.000	0.000
65	A	181	THR	0	0.004	-0.040	7.660	0.206	0.206	0.000	0.000	0.000	0.000
66	A	182	GLN	0	0.047	0.029	8.142	0.096	0.096	0.000	0.000	0.000	0.000
67	A	183	ALA	0	0.013	0.020	10.856	0.060	0.060	0.000	0.000	0.000	0.000
68	A	184	PRO	0	0.022	0.003	14.663	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	185	CYS	0	-0.034	-0.021	12.730	0.088	0.088	0.000	0.000	0.000	0.000
70	A	186	TYR	0	0.017	0.028	12.713	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	187	CYS	0	-0.003	0.002	12.228	0.073	0.073	0.000	0.000	0.000	0.000
72	A	188	ILE	0	0.015	0.008	11.480	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	189	LEU	0	0.021	0.033	8.356	0.057	0.057	0.000	0.000	0.000	0.000
74	A	190	MET	0	-0.033	-0.023	11.615	0.123	0.123	0.000	0.000	0.000	0.000
75	A	191	GLU	-1	-0.707	-0.834	13.870	0.155	0.155	0.000	0.000	0.000	0.000
76	A	192	PHE	0	0.028	0.014	15.617	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	193	CYS	0	-0.054	-0.020	18.584	0.034	0.034	0.000	0.000	0.000	0.000
78	A	194	ALA	0	0.004	-0.005	21.759	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	195	GLN	0	-0.061	-0.041	24.060	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	196	GLY	0	0.017	0.031	25.517	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	197	GLN	0	-0.039	-0.051	26.301	0.023	0.023	0.000	0.000	0.000	0.000
82	A	198	LEU	0	-0.002	-0.002	27.790	0.001	0.001	0.000	0.000	0.000	0.000
83	A	199	TYR	0	-0.011	-0.008	30.313	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	200	GLU	-1	-0.843	-0.925	28.217	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	201	VAL	0	0.019	0.013	30.160	0.001	0.001	0.000	0.000	0.000	0.000
86	A	202	LEU	0	-0.030	-0.025	32.998	0.002	0.002	0.000	0.000	0.000	0.000
87	A	203	ARG	1	0.758	0.871	35.565	0.009	0.009	0.000	0.000	0.000	0.000
88	A	204	ALA	0	-0.019	0.001	35.160	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	205	GLY	0	-0.008	0.005	37.127	0.001	0.001	0.000	0.000	0.000	0.000
90	A	206	ARG	1	0.780	0.857	32.099	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	207	PRO	0	0.000	-0.014	37.408	0.003	0.003	0.000	0.000	0.000	0.000
92	A	208	VAL	0	0.013	0.010	36.058	0.004	0.004	0.000	0.000	0.000	0.000
93	A	209	THR	0	0.019	0.004	38.238	0.001	0.001	0.000	0.000	0.000	0.000
94	A	210	PRO	0	0.026	0.007	39.038	0.002	0.002	0.000	0.000	0.000	0.000
95	A	211	SER	0	0.018	0.014	36.857	0.002	0.002	0.000	0.000	0.000	0.000
96	A	212	LEU	0	0.035	0.032	32.973	0.005	0.005	0.000	0.000	0.000	0.000
97	A	213	LEU	0	-0.018	0.008	34.649	0.003	0.003	0.000	0.000	0.000	0.000
98	A	214	VAL	0	0.024	0.026	35.925	0.003	0.003	0.000	0.000	0.000	0.000
99	A	215	ASP	-1	-0.883	-0.943	31.767	0.084	0.084	0.000	0.000	0.000	0.000
100	A	216	TRP	0	-0.049	-0.056	30.105	0.005	0.005	0.000	0.000	0.000	0.000
101	A	217	SER	0	-0.033	-0.033	31.152	0.006	0.006	0.000	0.000	0.000	0.000
102	A	218	MET	0	-0.014	-0.018	32.544	0.005	0.005	0.000	0.000	0.000	0.000
103	A	219	GLY	0	0.051	0.039	28.577	0.012	0.012	0.000	0.000	0.000	0.000
104	A	220	ILE	0	-0.005	-0.011	27.616	0.014	0.014	0.000	0.000	0.000	0.000
105	A	221	ALA	0	-0.004	-0.006	28.329	0.009	0.009	0.000	0.000	0.000	0.000
106	A	222	GLY	0	0.022	0.008	28.496	0.007	0.007	0.000	0.000	0.000	0.000
107	A	223	GLY	0	0.010	0.004	24.543	0.018	0.018	0.000	0.000	0.000	0.000
108	A	224	MET	0	0.011	-0.002	24.740	0.013	0.013	0.000	0.000	0.000	0.000
109	A	225	ASN	0	-0.025	-0.014	27.095	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	226	TYR	0	0.016	0.019	18.934	0.011	0.011	0.000	0.000	0.000	0.000
111	A	227	LEU	0	0.013	0.010	20.895	0.017	0.017	0.000	0.000	0.000	0.000
112	A	228	HIS	0	-0.049	-0.039	24.047	0.003	0.003	0.000	0.000	0.000	0.000
113	A	229	LEU	0	-0.051	-0.021	26.035	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	230	HIS	0	-0.098	-0.046	20.459	0.039	0.039	0.000	0.000	0.000	0.000
115	A	231	LYS	1	0.770	0.870	23.354	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	232	ILE	0	-0.018	-0.002	20.501	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	233	ILE	0	-0.035	-0.013	24.031	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	234	HIS	0	-0.010	-0.011	24.012	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	235	ARG	1	0.901	0.938	25.872	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	236	ASP	-1	-0.832	-0.899	26.980	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	237	LEU	0	0.013	0.022	27.514	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	238	LYS	1	0.828	0.881	28.975	0.023	0.023	0.000	0.000	0.000	0.000
123	A	239	SER	0	0.013	-0.044	29.518	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	240	PRO	0	-0.007	-0.009	29.301	0.000	0.000	0.000	0.000	0.000	0.000
125	A	241	ASN	0	-0.047	-0.016	25.357	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	242	MET	0	-0.088	-0.018	24.708	0.017	0.017	0.000	0.000	0.000	0.000
127	A	243	LEU	0	0.012	0.007	21.208	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	244	ILE	0	0.022	0.013	25.076	0.020	0.020	0.000	0.000	0.000	0.000
129	A	245	THR	0	-0.032	-0.038	21.547	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	246	TYR	0	0.024	0.006	23.796	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	247	ASP	-1	-0.857	-0.903	24.230	0.088	0.088	0.000	0.000	0.000	0.000
132	A	248	ASP	-1	-0.728	-0.814	27.096	0.041	0.041	0.000	0.000	0.000	0.000
133	A	249	VAL	0	0.000	0.018	23.457	0.006	0.006	0.000	0.000	0.000	0.000
134	A	250	VAL	0	-0.013	0.010	25.020	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	251	LYS	1	0.819	0.901	18.838	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	252	ILE	0	-0.016	-0.015	22.563	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	253	SER	0	0.055	0.020	20.165	0.023	0.023	0.000	0.000	0.000	0.000
138	A	254	ASP	-1	-0.838	-0.904	20.643	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	255	PHE	0	0.040	0.013	18.862	0.007	0.007	0.000	0.000	0.000	0.000
140	A	256	GLY	0	0.041	0.033	22.344	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	257	THR	0	-0.029	-0.018	23.282	0.015	0.015	0.000	0.000	0.000	0.000
142	A	258	SER	0	-0.061	-0.080	25.791	0.006	0.006	0.000	0.000	0.000	0.000
143	A	259	LYS	1	0.841	0.929	28.857	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	260	GLU	-1	-0.814	-0.852	31.417	0.004	0.004	0.000	0.000	0.000	0.000
145	A	261	LEU	0	-0.021	0.000	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	262	SER	0	0.007	-0.014	31.218	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	263	ASP	-1	-0.773	-0.854	31.869	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	264	LYS	1	0.988	0.982	34.663	0.048	0.048	0.000	0.000	0.000	0.000
149	A	265	SER	0	0.026	0.011	33.433	0.006	0.006	0.000	0.000	0.000	0.000
150	A	266	THR	0	-0.004	-0.029	30.591	0.000	0.000	0.000	0.000	0.000	0.000
151	A	267	LYS	1	0.863	0.936	32.588	0.036	0.036	0.000	0.000	0.000	0.000
152	A	268	MET	0	-0.013	-0.010	35.828	0.005	0.005	0.000	0.000	0.000	0.000
153	A	269	SER	0	-0.042	-0.025	31.839	0.001	0.001	0.000	0.000	0.000	0.000
154	A	270	PHE	0	0.049	0.006	29.035	0.003	0.003	0.000	0.000	0.000	0.000
155	A	271	ALA	0	0.002	0.000	34.509	0.005	0.005	0.000	0.000	0.000	0.000
156	A	272	GLY	0	0.007	0.010	36.686	0.003	0.003	0.000	0.000	0.000	0.000
157	A	273	THR	0	-0.040	-0.028	32.637	0.001	0.001	0.000	0.000	0.000	0.000
158	A	274	VAL	0	0.009	-0.008	35.758	0.006	0.006	0.000	0.000	0.000	0.000
159	A	275	ALA	0	0.015	0.025	38.257	0.005	0.005	0.000	0.000	0.000	0.000
160	A	276	TRP	0	0.006	-0.011	34.497	0.002	0.002	0.000	0.000	0.000	0.000
161	A	277	MET	0	-0.057	-0.006	32.204	0.007	0.007	0.000	0.000	0.000	0.000
162	A	278	ALA	0	0.041	0.018	36.367	0.001	0.001	0.000	0.000	0.000	0.000
163	A	279	PRO	0	0.001	-0.004	38.255	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	280	GLU	-1	-0.733	-0.844	37.085	0.033	0.033	0.000	0.000	0.000	0.000
165	A	281	VAL	0	-0.058	-0.031	34.229	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	282	ILE	0	-0.025	-0.004	36.895	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	283	ARG	1	0.730	0.824	39.861	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	284	ASN	0	-0.077	-0.036	37.009	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	285	GLU	-1	-0.794	-0.855	38.539	0.020	0.020	0.000	0.000	0.000	0.000
170	A	286	PRO	0	-0.026	-0.035	35.611	0.001	0.001	0.000	0.000	0.000	0.000
171	A	287	VAL	0	0.009	0.029	31.340	0.004	0.004	0.000	0.000	0.000	0.000
172	A	288	SER	0	0.007	-0.003	32.557	0.006	0.006	0.000	0.000	0.000	0.000
173	A	289	GLU	-1	-0.788	-0.895	30.362	0.104	0.104	0.000	0.000	0.000	0.000
174	A	290	LYS	1	0.837	0.905	31.630	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	291	VAL	0	0.009	0.011	31.555	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	292	ASP	-1	-0.700	-0.834	28.796	0.071	0.071	0.000	0.000	0.000	0.000
177	A	293	ILE	0	-0.041	-0.011	31.913	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	294	TRP	0	0.030	0.027	34.855	0.000	0.000	0.000	0.000	0.000	0.000
179	A	295	SER	0	-0.041	-0.037	32.745	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	296	PHE	0	0.026	0.002	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	297	GLY	0	0.035	0.015	34.087	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	298	VAL	0	-0.044	-0.013	36.602	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	299	VAL	0	0.002	0.000	32.019	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	300	LEU	0	0.000	0.002	35.300	0.000	0.000	0.000	0.000	0.000	0.000
185	A	301	TRP	0	0.056	-0.001	37.431	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	302	GLU	-1	-0.772	-0.841	35.691	0.001	0.001	0.000	0.000	0.000	0.000
187	A	303	LEU	0	-0.056	-0.015	33.731	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	304	LEU	0	-0.013	-0.001	37.801	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	305	THR	0	0.008	-0.012	41.544	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	306	GLY	0	0.035	0.020	39.601	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	307	GLU	-1	-0.845	-0.914	40.682	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	308	ILE	0	0.001	-0.006	39.172	0.001	0.001	0.000	0.000	0.000	0.000
193	A	309	PRO	0	-0.022	-0.012	38.041	0.001	0.001	0.000	0.000	0.000	0.000
194	A	310	TYR	0	0.010	-0.021	41.312	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	311	LYS	1	0.839	0.908	43.369	0.015	0.015	0.000	0.000	0.000	0.000
196	A	312	ASP	-1	-0.819	-0.893	44.178	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	313	VAL	0	-0.027	0.010	45.813	0.000	0.000	0.000	0.000	0.000	0.000
198	A	314	ASP	-1	-0.777	-0.876	44.950	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	315	SER	0	-0.015	-0.014	41.990	0.002	0.002	0.000	0.000	0.000	0.000
200	A	316	SER	0	-0.019	-0.037	43.553	0.002	0.002	0.000	0.000	0.000	0.000
201	A	317	ALA	0	0.003	0.010	46.346	0.003	0.003	0.000	0.000	0.000	0.000
202	A	318	ILE	0	0.005	0.007	42.133	0.003	0.003	0.000	0.000	0.000	0.000
203	A	319	ILE	0	-0.021	-0.014	41.492	0.003	0.003	0.000	0.000	0.000	0.000
204	A	320	TRP	0	0.027	0.015	44.336	0.002	0.002	0.000	0.000	0.000	0.000
205	A	321	GLY	0	0.030	0.025	47.853	0.002	0.002	0.000	0.000	0.000	0.000
206	A	322	VAL	0	-0.006	-0.011	41.793	0.003	0.003	0.000	0.000	0.000	0.000
207	A	323	GLY	0	0.035	0.021	44.218	0.003	0.003	0.000	0.000	0.000	0.000
208	A	324	SER	0	-0.032	-0.019	45.104	0.002	0.002	0.000	0.000	0.000	0.000
209	A	325	ASN	0	-0.105	-0.042	45.693	0.003	0.003	0.000	0.000	0.000	0.000
210	A	326	SER	0	-0.015	-0.020	47.351	0.002	0.002	0.000	0.000	0.000	0.000
211	A	327	LEU	0	-0.005	0.008	46.604	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	328	HIS	0	-0.024	-0.011	44.659	0.002	0.002	0.000	0.000	0.000	0.000
213	A	329	LEU	0	0.027	0.031	40.828	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	330	PRO	0	0.002	0.017	45.130	0.003	0.003	0.000	0.000	0.000	0.000
215	A	331	VAL	0	0.002	-0.003	46.025	0.001	0.001	0.000	0.000	0.000	0.000
216	A	332	PRO	0	0.021	0.022	46.732	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	333	SER	0	0.002	-0.034	49.762	0.003	0.003	0.000	0.000	0.000	0.000
218	A	334	SER	0	-0.016	-0.015	52.262	0.002	0.002	0.000	0.000	0.000	0.000
219	A	335	CYS	0	-0.025	0.010	46.234	0.001	0.001	0.000	0.000	0.000	0.000
220	A	336	PRO	0	0.073	0.024	46.430	0.000	0.000	0.000	0.000	0.000	0.000
221	A	337	ASP	-1	-0.810	-0.908	47.334	0.032	0.032	0.000	0.000	0.000	0.000
222	A	338	GLY	0	0.051	0.036	46.018	0.001	0.001	0.000	0.000	0.000	0.000
223	A	339	PHE	0	0.049	0.006	39.618	0.002	0.002	0.000	0.000	0.000	0.000
224	A	340	LYS	1	0.782	0.901	44.202	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	341	ILE	0	-0.013	-0.014	45.873	0.000	0.000	0.000	0.000	0.000	0.000
226	A	342	LEU	0	-0.001	0.006	38.782	0.001	0.001	0.000	0.000	0.000	0.000
227	A	343	LEU	0	0.039	0.027	40.668	0.001	0.001	0.000	0.000	0.000	0.000
228	A	344	ARG	1	0.916	0.944	42.875	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	345	GLN	0	-0.057	-0.013	42.178	0.002	0.002	0.000	0.000	0.000	0.000
230	A	346	CYS	0	-0.059	-0.045	38.804	0.003	0.003	0.000	0.000	0.000	0.000
231	A	347	TRP	0	0.012	-0.005	39.470	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	348	ASN	0	-0.030	-0.015	42.483	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	349	SER	0	0.022	0.014	42.822	0.002	0.002	0.000	0.000	0.000	0.000
234	A	350	LYS	1	0.954	0.983	43.199	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	351	PRO	0	0.096	0.041	38.528	0.003	0.003	0.000	0.000	0.000	0.000
236	A	352	ARG	1	0.928	0.950	39.698	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	353	ASN	0	-0.053	-0.021	40.975	0.004	0.004	0.000	0.000	0.000	0.000
238	A	354	ARG	1	0.760	0.871	37.596	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	355	PRO	0	0.042	0.036	38.199	0.004	0.004	0.000	0.000	0.000	0.000
240	A	356	SER	0	-0.017	-0.032	34.144	0.003	0.003	0.000	0.000	0.000	0.000
241	A	357	PHE	0	0.087	0.025	30.901	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	358	ARG	1	0.988	1.008	33.212	-0.110	-0.110	0.000	0.000	0.000	0.000
243	A	359	GLN	0	-0.021	0.004	34.336	0.001	0.001	0.000	0.000	0.000	0.000
244	A	360	ILE	0	0.008	0.014	34.662	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	361	LEU	0	0.005	0.004	31.073	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	362	LEU	0	0.022	0.021	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	363	HIS	0	-0.002	-0.017	38.943	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	364	LEU	0	-0.024	-0.014	35.482	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	365	ASP	-1	-0.922	-0.955	37.983	0.087	0.087	0.000	0.000	0.000	0.000
250	A	366	ILE	0	-0.004	0.009	39.477	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	367	ALA	0	-0.005	-0.006	42.073	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	368	SER	0	-0.036	-0.037	39.707	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	369	ALA	0	0.029	0.019	41.683	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	370	ASP	-1	-0.908	-0.940	44.936	0.043	0.043	0.000	0.000	0.000	0.000
255	A	371	VAL	0	-0.041	-0.025	41.656	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	372	LEU	0	-0.005	-0.005	39.497	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	373	SER	0	-0.064	-0.023	43.695	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	374	THR	0	-0.058	-0.025	46.702	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	375	PRO	0	-0.007	-0.012	46.446	0.000	0.000	0.000	0.000	0.000	0.000
260	A	376	GLN	0	0.032	0.009	41.935	0.001	0.001	0.000	0.000	0.000	0.000
261	A	377	GLU	-1	-0.851	-0.926	45.747	0.019	0.019	0.000	0.000	0.000	0.000
262	A	378	THR	0	-0.020	-0.013	48.732	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	379	TYR	0	0.052	0.037	41.379	0.000	0.000	0.000	0.000	0.000	0.000
264	A	380	PHE	0	0.002	-0.007	41.234	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	381	LYS	1	0.916	0.957	46.905	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	382	SER	0	-0.011	-0.007	48.848	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	383	GLN	0	-0.010	-0.011	41.794	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	384	ALA	0	-0.030	-0.019	47.349	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	385	GLU	-1	-0.905	-0.949	49.648	0.006	0.006	0.000	0.000	0.000	0.000
270	A	386	TRP	0	-0.043	-0.033	44.852	0.000	0.000	0.000	0.000	0.000	0.000
271	A	387	ARG	1	0.811	0.901	41.784	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	388	GLU	-1	-0.826	-0.905	48.174	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	389	GLU	-1	-0.838	-0.882	51.170	0.014	0.014	0.000	0.000	0.000	0.000
274	A	390	VAL	0	-0.071	-0.049	46.100	0.000	0.000	0.000	0.000	0.000	0.000
275	A	391	LYS	1	0.796	0.917	47.147	0.003	0.003	0.000	0.000	0.000	0.000
276	A	392	LEU	0	0.100	0.059	50.177	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	393	HIS	0	-0.062	-0.037	50.461	0.000	0.000	0.000	0.000	0.000	0.000
278	A	394	PHE	0	0.009	-0.006	44.842	0.001	0.001	0.000	0.000	0.000	0.000
279	A	395	GLU	-1	-0.893	-0.939	50.076	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	396	LYS	1	0.824	0.928	53.143	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	397	ILE	0	-0.080	-0.045	49.173	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:117:LEU)