FMO DATABASE

FMODB ID: Z6MGN

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	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	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4019072.633235
FMO2-HF: Nuclear repulsion	3907103.42705
FMO2-HF: Total energy	-111969.206185
FMO2-MP2: Total energy	-112294.751528

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.
-13.333	-8.839	1.468	-2.249	-3.709	-0.017

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 : -0.015

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	-0.898	-0.945	3.129	-3.171	-0.739	0.021	-0.998	-1.454	0.000
4	A	120	VAL	0	-0.011	-0.011	2.464	-4.833	-3.246	1.446	-1.208	-1.824	-0.017
5	A	121	PRO	0	0.038	0.029	3.595	0.494	0.794	0.003	-0.032	-0.271	0.000
6	A	122	PHE	0	0.055	-0.013	6.449	0.194	0.194	0.000	0.000	0.000	0.000
7	A	123	GLU	-1	-0.930	-0.966	8.451	-1.619	-1.619	0.000	0.000	0.000	0.000
8	A	124	GLU	-1	-0.886	-0.948	5.959	-3.248	-3.248	0.000	0.000	0.000	0.000
9	A	125	ILE	0	-0.098	-0.050	9.681	0.144	0.144	0.000	0.000	0.000	0.000
10	A	126	LEU	0	-0.014	-0.008	12.026	0.107	0.107	0.000	0.000	0.000	0.000
11	A	127	ASP	-1	-0.855	-0.923	15.288	-0.366	-0.366	0.000	0.000	0.000	0.000
12	A	128	LEU	0	0.006	0.002	15.672	0.031	0.031	0.000	0.000	0.000	0.000
13	A	129	GLN	0	-0.009	-0.001	19.023	0.036	0.036	0.000	0.000	0.000	0.000
14	A	130	TRP	0	-0.056	-0.018	22.132	0.005	0.005	0.000	0.000	0.000	0.000
15	A	131	VAL	0	-0.002	-0.013	22.427	0.016	0.016	0.000	0.000	0.000	0.000
16	A	132	GLY	0	0.068	0.042	24.630	0.025	0.025	0.000	0.000	0.000	0.000
17	A	133	SER	0	-0.098	-0.037	24.854	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	134	GLY	0	0.095	0.039	23.156	0.015	0.015	0.000	0.000	0.000	0.000
19	A	135	ALA	0	-0.042	-0.026	24.064	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	136	GLN	0	-0.007	-0.016	23.206	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	137	GLY	0	0.022	0.005	21.432	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	138	ALA	0	-0.027	0.017	21.696	0.028	0.028	0.000	0.000	0.000	0.000
23	A	139	VAL	0	-0.011	-0.025	19.803	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	140	PHE	0	-0.012	-0.002	18.478	0.021	0.021	0.000	0.000	0.000	0.000
25	A	141	LEU	0	0.037	0.032	18.475	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	142	GLY	0	0.042	0.015	15.903	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	143	ARG	1	0.862	0.926	14.588	0.469	0.469	0.000	0.000	0.000	0.000
28	A	144	PHE	0	0.004	-0.003	5.208	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	145	HIS	1	0.836	0.909	4.508	2.067	2.160	-0.001	-0.002	-0.089	0.000
30	A	146	GLY	0	0.011	0.009	10.040	0.160	0.160	0.000	0.000	0.000	0.000
31	A	147	GLU	-1	-0.851	-0.899	11.919	0.196	0.196	0.000	0.000	0.000	0.000
32	A	148	GLU	-1	-0.918	-0.957	13.833	-0.258	-0.258	0.000	0.000	0.000	0.000
33	A	149	VAL	0	-0.066	-0.037	11.260	0.039	0.039	0.000	0.000	0.000	0.000
34	A	150	ALA	0	0.037	0.029	14.763	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	151	VAL	0	0.008	-0.012	13.695	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	152	LYS	1	0.834	0.913	15.686	0.211	0.211	0.000	0.000	0.000	0.000
37	A	153	LYS	1	0.850	0.930	16.529	0.448	0.448	0.000	0.000	0.000	0.000
38	A	154	VAL	0	0.025	-0.001	15.988	0.057	0.057	0.000	0.000	0.000	0.000
39	A	155	ARG	1	0.900	0.929	18.467	0.164	0.164	0.000	0.000	0.000	0.000
40	A	156	ASP	-1	-0.828	-0.917	17.846	-0.276	-0.276	0.000	0.000	0.000	0.000
41	A	157	LEU	0	0.044	0.019	11.989	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	158	LYS	1	0.971	1.004	14.883	0.083	0.083	0.000	0.000	0.000	0.000
43	A	159	GLU	-1	-0.928	-0.958	17.283	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	160	THR	0	-0.059	-0.047	12.057	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	161	ASP	-1	-0.975	-0.982	12.602	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	162	ILE	0	0.047	0.015	12.007	0.074	0.074	0.000	0.000	0.000	0.000
47	A	163	LYS	1	0.926	0.960	9.161	0.392	0.392	0.000	0.000	0.000	0.000
48	A	164	HIS	0	-0.005	0.003	11.708	0.160	0.160	0.000	0.000	0.000	0.000
49	A	165	LEU	0	0.026	0.005	14.093	0.024	0.024	0.000	0.000	0.000	0.000
50	A	166	ARG	1	0.946	0.994	4.314	-3.137	-3.055	-0.001	-0.009	-0.071	0.000
51	A	167	LYS	1	0.879	0.919	11.429	-0.632	-0.632	0.000	0.000	0.000	0.000
52	A	168	LEU	0	-0.003	0.016	13.275	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	169	LYS	1	0.955	0.980	10.692	-1.240	-1.240	0.000	0.000	0.000	0.000
54	A	170	HIS	0	0.062	0.034	16.714	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	171	PRO	0	0.041	0.021	19.675	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	172	ASN	0	-0.004	0.001	21.443	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	173	ILE	0	-0.038	-0.002	18.017	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	174	ILE	0	-0.031	-0.003	16.455	0.033	0.033	0.000	0.000	0.000	0.000
59	A	175	THR	0	-0.021	-0.006	12.099	0.089	0.089	0.000	0.000	0.000	0.000
60	A	176	PHE	0	-0.013	-0.020	10.965	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	177	LYS	1	0.806	0.876	8.302	0.084	0.084	0.000	0.000	0.000	0.000
62	A	178	GLY	0	0.009	0.010	6.391	-0.184	-0.184	0.000	0.000	0.000	0.000
63	A	179	VAL	0	-0.048	-0.015	7.284	0.421	0.421	0.000	0.000	0.000	0.000
64	A	180	CYS	0	0.012	0.044	7.162	-0.516	-0.516	0.000	0.000	0.000	0.000
65	A	181	THR	0	-0.024	-0.035	7.958	0.243	0.243	0.000	0.000	0.000	0.000
66	A	182	GLN	0	0.056	0.024	8.418	0.092	0.092	0.000	0.000	0.000	0.000
67	A	183	ALA	0	-0.001	0.022	11.073	0.062	0.062	0.000	0.000	0.000	0.000
68	A	184	PRO	0	0.005	-0.010	14.867	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	185	CYS	0	-0.052	-0.044	13.234	0.098	0.098	0.000	0.000	0.000	0.000
70	A	186	TYR	0	0.018	0.030	12.970	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	187	CYS	0	0.015	0.013	12.550	0.055	0.055	0.000	0.000	0.000	0.000
72	A	188	ILE	0	0.005	0.010	12.020	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	189	LEU	0	0.027	0.034	8.878	0.076	0.076	0.000	0.000	0.000	0.000
74	A	190	MET	0	-0.042	-0.023	11.471	0.125	0.125	0.000	0.000	0.000	0.000
75	A	191	GLU	-1	-0.795	-0.910	13.529	0.116	0.116	0.000	0.000	0.000	0.000
76	A	192	PHE	0	0.034	0.014	15.066	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	193	CYS	0	-0.068	-0.030	18.172	0.046	0.046	0.000	0.000	0.000	0.000
78	A	194	ALA	0	0.035	-0.001	21.629	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	195	GLN	0	-0.088	-0.051	24.111	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	196	GLY	0	0.019	0.033	25.270	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	197	GLN	0	-0.010	-0.022	26.207	0.026	0.026	0.000	0.000	0.000	0.000
82	A	198	LEU	0	0.019	0.006	27.716	0.002	0.002	0.000	0.000	0.000	0.000
83	A	199	TYR	0	-0.029	-0.022	30.132	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	200	GLU	-1	-0.850	-0.939	28.670	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	201	VAL	0	0.018	0.014	30.221	0.001	0.001	0.000	0.000	0.000	0.000
86	A	202	LEU	0	-0.030	-0.025	33.015	0.002	0.002	0.000	0.000	0.000	0.000
87	A	203	ARG	1	0.843	0.937	35.537	0.019	0.019	0.000	0.000	0.000	0.000
88	A	204	ALA	0	-0.019	0.002	35.277	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	205	GLY	0	-0.025	-0.003	37.218	0.001	0.001	0.000	0.000	0.000	0.000
90	A	206	ARG	1	0.813	0.905	31.730	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	207	PRO	0	-0.007	-0.010	37.423	0.003	0.003	0.000	0.000	0.000	0.000
92	A	208	VAL	0	0.021	0.008	36.009	0.003	0.003	0.000	0.000	0.000	0.000
93	A	209	THR	0	0.016	0.004	38.169	0.002	0.002	0.000	0.000	0.000	0.000
94	A	210	PRO	0	0.044	0.015	38.739	0.003	0.003	0.000	0.000	0.000	0.000
95	A	211	SER	0	0.043	0.013	36.695	0.002	0.002	0.000	0.000	0.000	0.000
96	A	212	LEU	0	0.016	0.028	32.706	0.006	0.006	0.000	0.000	0.000	0.000
97	A	213	LEU	0	-0.023	0.005	34.309	0.004	0.004	0.000	0.000	0.000	0.000
98	A	214	VAL	0	0.002	0.008	35.675	0.004	0.004	0.000	0.000	0.000	0.000
99	A	215	ASP	-1	-0.875	-0.933	31.296	0.093	0.093	0.000	0.000	0.000	0.000
100	A	216	TRP	0	-0.045	-0.058	29.648	0.005	0.005	0.000	0.000	0.000	0.000
101	A	217	SER	0	-0.035	-0.031	30.883	0.007	0.007	0.000	0.000	0.000	0.000
102	A	218	MET	0	-0.001	-0.010	32.385	0.005	0.005	0.000	0.000	0.000	0.000
103	A	219	GLY	0	0.040	0.036	28.400	0.013	0.013	0.000	0.000	0.000	0.000
104	A	220	ILE	0	-0.013	-0.017	27.446	0.015	0.015	0.000	0.000	0.000	0.000
105	A	221	ALA	0	-0.005	-0.005	28.288	0.009	0.009	0.000	0.000	0.000	0.000
106	A	222	GLY	0	0.023	0.005	28.268	0.008	0.008	0.000	0.000	0.000	0.000
107	A	223	GLY	0	0.005	-0.001	24.390	0.020	0.020	0.000	0.000	0.000	0.000
108	A	224	MET	0	0.012	0.007	24.559	0.014	0.014	0.000	0.000	0.000	0.000
109	A	225	ASN	0	-0.027	-0.013	26.959	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	226	TYR	0	-0.001	0.008	18.731	0.015	0.015	0.000	0.000	0.000	0.000
111	A	227	LEU	0	0.019	0.002	20.616	0.019	0.019	0.000	0.000	0.000	0.000
112	A	228	HIS	0	-0.024	-0.020	23.722	0.006	0.006	0.000	0.000	0.000	0.000
113	A	229	LEU	0	-0.053	-0.015	25.711	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	230	HIS	0	-0.104	-0.053	20.824	0.040	0.040	0.000	0.000	0.000	0.000
115	A	231	LYS	1	0.906	0.949	22.871	-0.154	-0.154	0.000	0.000	0.000	0.000
116	A	232	ILE	0	-0.014	0.012	20.026	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	233	ILE	0	-0.045	-0.024	23.909	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	234	HIS	0	-0.008	-0.005	23.775	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	235	ARG	1	0.851	0.916	25.606	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	236	ASP	-1	-0.820	-0.896	26.764	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	237	LEU	0	0.005	0.001	27.477	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	238	LYS	1	0.871	0.924	29.054	0.029	0.029	0.000	0.000	0.000	0.000
123	A	239	SER	0	-0.011	-0.058	29.411	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	240	PRO	0	-0.015	-0.016	29.414	0.000	0.000	0.000	0.000	0.000	0.000
125	A	241	ASN	0	-0.031	-0.010	25.398	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	242	MET	0	-0.089	-0.021	24.662	0.021	0.021	0.000	0.000	0.000	0.000
127	A	243	LEU	0	0.007	0.003	20.987	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	244	ILE	0	0.027	0.019	24.781	0.023	0.023	0.000	0.000	0.000	0.000
129	A	245	THR	0	-0.014	-0.025	21.398	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	246	TYR	0	0.024	0.006	23.574	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	247	ASP	-1	-0.886	-0.931	24.276	0.093	0.093	0.000	0.000	0.000	0.000
132	A	248	ASP	-1	-0.766	-0.847	26.804	0.038	0.038	0.000	0.000	0.000	0.000
133	A	249	VAL	0	0.019	0.026	23.695	0.010	0.010	0.000	0.000	0.000	0.000
134	A	250	VAL	0	-0.029	-0.003	25.033	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	251	LYS	1	0.847	0.916	19.269	-0.162	-0.162	0.000	0.000	0.000	0.000
136	A	252	ILE	0	-0.013	-0.014	22.700	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	253	SER	0	0.057	0.019	19.869	0.022	0.022	0.000	0.000	0.000	0.000
138	A	254	ASP	-1	-0.850	-0.901	20.679	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	255	PHE	0	0.036	0.003	18.888	0.011	0.011	0.000	0.000	0.000	0.000
140	A	256	GLY	0	0.065	0.040	22.267	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	257	THR	0	-0.025	-0.019	22.908	0.016	0.016	0.000	0.000	0.000	0.000
142	A	258	SER	0	-0.063	-0.050	25.563	0.002	0.002	0.000	0.000	0.000	0.000
143	A	259	LYS	1	0.995	0.995	28.704	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	260	GLU	-1	-0.981	-0.966	31.429	0.008	0.008	0.000	0.000	0.000	0.000
145	A	261	LEU	0	0.008	0.004	30.650	0.000	0.000	0.000	0.000	0.000	0.000
146	A	262	SER	0	-0.005	0.001	31.541	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	263	ASP	-1	-0.825	-0.900	31.939	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	264	LYS	1	0.986	0.969	34.509	0.056	0.056	0.000	0.000	0.000	0.000
149	A	265	SER	0	0.036	0.008	33.409	0.006	0.006	0.000	0.000	0.000	0.000
150	A	266	THR	0	0.024	0.010	30.718	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	267	LYS	1	0.892	0.972	33.099	0.044	0.044	0.000	0.000	0.000	0.000
152	A	268	MET	0	-0.027	-0.019	36.304	0.005	0.005	0.000	0.000	0.000	0.000
153	A	269	SER	0	-0.044	-0.026	32.711	0.001	0.001	0.000	0.000	0.000	0.000
154	A	270	PHE	0	0.031	-0.008	29.409	0.003	0.003	0.000	0.000	0.000	0.000
155	A	271	ALA	0	0.006	0.003	34.974	0.006	0.006	0.000	0.000	0.000	0.000
156	A	272	GLY	0	0.007	0.012	36.970	0.003	0.003	0.000	0.000	0.000	0.000
157	A	273	THR	0	-0.034	-0.021	33.157	0.002	0.002	0.000	0.000	0.000	0.000
158	A	274	VAL	0	0.018	0.007	35.831	0.006	0.006	0.000	0.000	0.000	0.000
159	A	275	ALA	0	0.023	0.025	38.283	0.005	0.005	0.000	0.000	0.000	0.000
160	A	276	TRP	0	-0.018	-0.029	34.151	0.001	0.001	0.000	0.000	0.000	0.000
161	A	277	MET	0	-0.055	-0.010	32.013	0.008	0.008	0.000	0.000	0.000	0.000
162	A	278	ALA	0	0.033	0.020	36.411	0.000	0.000	0.000	0.000	0.000	0.000
163	A	279	PRO	0	0.017	0.005	38.346	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	280	GLU	-1	-0.744	-0.860	37.400	0.036	0.036	0.000	0.000	0.000	0.000
165	A	281	VAL	0	-0.052	-0.023	34.428	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	282	ILE	0	-0.038	-0.006	37.049	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	283	ARG	1	0.718	0.813	39.923	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	284	ASN	0	-0.060	-0.022	36.710	0.000	0.000	0.000	0.000	0.000	0.000
169	A	285	GLU	-1	-0.795	-0.865	38.680	0.022	0.022	0.000	0.000	0.000	0.000
170	A	286	PRO	0	0.004	-0.010	35.565	0.001	0.001	0.000	0.000	0.000	0.000
171	A	287	VAL	0	-0.022	-0.001	31.468	0.002	0.002	0.000	0.000	0.000	0.000
172	A	288	SER	0	-0.008	-0.002	32.822	0.008	0.008	0.000	0.000	0.000	0.000
173	A	289	GLU	-1	-0.869	-0.959	30.106	0.114	0.114	0.000	0.000	0.000	0.000
174	A	290	LYS	1	0.856	0.916	31.429	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	291	VAL	0	-0.011	-0.001	31.627	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	292	ASP	-1	-0.690	-0.842	28.526	0.073	0.073	0.000	0.000	0.000	0.000
177	A	293	ILE	0	-0.052	-0.013	31.858	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	294	TRP	0	0.020	0.021	34.748	0.000	0.000	0.000	0.000	0.000	0.000
179	A	295	SER	0	-0.033	-0.036	32.524	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	296	PHE	0	0.015	-0.006	31.993	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	297	GLY	0	0.033	0.018	34.005	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	298	VAL	0	-0.047	-0.017	36.516	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	299	VAL	0	0.019	0.019	31.920	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	300	LEU	0	-0.012	-0.004	35.181	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	301	TRP	0	0.043	-0.013	37.262	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	302	GLU	-1	-0.758	-0.835	35.219	0.001	0.001	0.000	0.000	0.000	0.000
187	A	303	LEU	0	-0.062	-0.017	33.528	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	304	LEU	0	-0.023	-0.010	37.622	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	305	THR	0	0.011	-0.011	41.269	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	306	GLY	0	0.007	0.020	39.576	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	307	GLU	-1	-0.918	-0.978	40.650	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	308	ILE	0	-0.032	-0.014	39.050	0.001	0.001	0.000	0.000	0.000	0.000
193	A	309	PRO	0	0.005	-0.008	38.182	0.001	0.001	0.000	0.000	0.000	0.000
194	A	310	TYR	0	-0.016	-0.023	41.263	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	311	LYS	1	0.947	0.988	43.398	0.018	0.018	0.000	0.000	0.000	0.000
196	A	312	ASP	-1	-0.904	-0.956	44.218	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	313	VAL	0	-0.036	0.001	45.654	0.000	0.000	0.000	0.000	0.000	0.000
198	A	314	ASP	-1	-0.892	-0.948	45.269	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	315	SER	0	0.032	-0.002	42.228	0.004	0.004	0.000	0.000	0.000	0.000
200	A	316	SER	0	0.013	0.006	44.064	0.003	0.003	0.000	0.000	0.000	0.000
201	A	317	ALA	0	0.015	0.016	46.776	0.003	0.003	0.000	0.000	0.000	0.000
202	A	318	ILE	0	0.011	0.010	42.341	0.004	0.004	0.000	0.000	0.000	0.000
203	A	319	ILE	0	-0.012	-0.011	41.629	0.004	0.004	0.000	0.000	0.000	0.000
204	A	320	TRP	0	0.017	0.016	44.328	0.003	0.003	0.000	0.000	0.000	0.000
205	A	321	GLY	0	0.025	0.010	47.855	0.003	0.003	0.000	0.000	0.000	0.000
206	A	322	VAL	0	-0.010	-0.017	41.824	0.003	0.003	0.000	0.000	0.000	0.000
207	A	323	GLY	0	0.033	0.019	44.311	0.004	0.004	0.000	0.000	0.000	0.000
208	A	324	SER	0	-0.025	-0.005	45.214	0.002	0.002	0.000	0.000	0.000	0.000
209	A	325	ASN	0	-0.102	-0.032	45.577	0.003	0.003	0.000	0.000	0.000	0.000
210	A	326	SER	0	-0.035	-0.033	47.469	0.002	0.002	0.000	0.000	0.000	0.000
211	A	327	LEU	0	-0.011	-0.001	46.479	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	328	HIS	0	-0.064	-0.038	44.370	0.003	0.003	0.000	0.000	0.000	0.000
213	A	329	LEU	0	0.010	0.025	40.853	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	330	PRO	0	0.019	0.033	45.200	0.003	0.003	0.000	0.000	0.000	0.000
215	A	331	VAL	0	-0.004	-0.001	46.031	0.001	0.001	0.000	0.000	0.000	0.000
216	A	332	PRO	0	0.035	0.022	46.715	0.000	0.000	0.000	0.000	0.000	0.000
217	A	333	SER	0	-0.010	-0.029	49.773	0.003	0.003	0.000	0.000	0.000	0.000
218	A	334	SER	0	0.005	0.009	52.098	0.002	0.002	0.000	0.000	0.000	0.000
219	A	335	CYS	0	-0.039	0.009	46.308	0.002	0.002	0.000	0.000	0.000	0.000
220	A	336	PRO	0	0.075	0.021	45.975	0.001	0.001	0.000	0.000	0.000	0.000
221	A	337	ASP	-1	-0.844	-0.935	47.290	0.036	0.036	0.000	0.000	0.000	0.000
222	A	338	GLY	0	0.034	0.025	45.610	0.001	0.001	0.000	0.000	0.000	0.000
223	A	339	PHE	0	0.045	0.002	39.534	0.002	0.002	0.000	0.000	0.000	0.000
224	A	340	LYS	1	0.847	0.933	44.028	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	341	ILE	0	-0.021	-0.017	45.468	0.000	0.000	0.000	0.000	0.000	0.000
226	A	342	LEU	0	-0.006	0.003	38.361	0.001	0.001	0.000	0.000	0.000	0.000
227	A	343	LEU	0	0.021	0.014	40.535	0.001	0.001	0.000	0.000	0.000	0.000
228	A	344	ARG	1	0.984	0.983	42.587	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	345	GLN	0	-0.067	-0.021	42.452	0.002	0.002	0.000	0.000	0.000	0.000
230	A	346	CYS	0	-0.038	-0.033	38.522	0.003	0.003	0.000	0.000	0.000	0.000
231	A	347	TRP	0	0.012	0.004	39.287	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	348	ASN	0	-0.003	0.008	42.373	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	349	SER	0	0.055	0.023	42.708	0.001	0.001	0.000	0.000	0.000	0.000
234	A	350	LYS	1	0.912	0.958	43.448	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	351	PRO	0	0.095	0.040	38.271	0.003	0.003	0.000	0.000	0.000	0.000
236	A	352	ARG	1	0.934	0.958	39.515	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	353	ASN	0	-0.033	-0.013	40.983	0.006	0.006	0.000	0.000	0.000	0.000
238	A	354	ARG	1	0.743	0.882	37.522	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	355	PRO	0	0.063	0.043	38.263	0.005	0.005	0.000	0.000	0.000	0.000
240	A	356	SER	0	-0.004	-0.026	34.057	0.000	0.000	0.000	0.000	0.000	0.000
241	A	357	PHE	0	0.124	0.044	30.511	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	358	ARG	1	0.954	0.999	32.968	-0.122	-0.122	0.000	0.000	0.000	0.000
243	A	359	GLN	0	-0.040	-0.025	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	360	ILE	0	0.021	0.018	34.607	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	361	LEU	0	0.005	0.007	30.755	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	362	LEU	0	-0.014	0.011	35.317	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	363	HIS	0	-0.004	-0.025	38.607	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	364	LEU	0	-0.012	-0.010	35.126	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	365	ASP	-1	-0.905	-0.945	37.569	0.096	0.096	0.000	0.000	0.000	0.000
250	A	366	ILE	0	-0.007	0.010	39.089	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	367	ALA	0	-0.015	-0.011	41.884	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	368	SER	0	-0.050	-0.045	39.357	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	369	ALA	0	0.033	0.022	41.292	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	370	ASP	-1	-0.914	-0.950	44.361	0.046	0.046	0.000	0.000	0.000	0.000
255	A	371	VAL	0	-0.036	-0.030	41.728	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	372	LEU	0	-0.003	0.000	39.121	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	373	SER	0	-0.061	-0.011	43.350	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	374	THR	0	-0.062	-0.022	46.272	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	375	PRO	0	0.001	-0.006	46.257	0.000	0.000	0.000	0.000	0.000	0.000
260	A	376	GLN	0	0.065	0.012	41.568	0.003	0.003	0.000	0.000	0.000	0.000
261	A	377	GLU	-1	-0.885	-0.937	45.677	0.015	0.015	0.000	0.000	0.000	0.000
262	A	378	THR	0	-0.038	-0.023	48.711	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	379	TYR	0	0.052	0.026	41.736	0.000	0.000	0.000	0.000	0.000	0.000
264	A	380	PHE	0	0.015	-0.004	41.132	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	381	LYS	1	0.910	0.965	46.853	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	382	SER	0	-0.010	-0.001	48.816	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	383	GLN	0	-0.014	-0.019	41.482	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	384	ALA	0	-0.043	-0.023	47.010	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	385	GLU	-1	-0.904	-0.950	49.035	0.005	0.005	0.000	0.000	0.000	0.000
270	A	386	TRP	0	-0.061	-0.045	44.529	0.000	0.000	0.000	0.000	0.000	0.000
271	A	387	ARG	1	0.888	0.948	41.780	0.000	0.000	0.000	0.000	0.000	0.000
272	A	388	GLU	-1	-0.932	-0.962	47.859	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	389	GLU	-1	-0.834	-0.898	51.124	0.013	0.013	0.000	0.000	0.000	0.000
274	A	390	VAL	0	-0.067	-0.045	45.948	0.000	0.000	0.000	0.000	0.000	0.000
275	A	391	LYS	1	0.950	0.987	47.568	0.007	0.007	0.000	0.000	0.000	0.000
276	A	392	LEU	0	0.077	0.052	50.070	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	393	HIS	0	-0.057	-0.045	50.412	0.000	0.000	0.000	0.000	0.000	0.000
278	A	394	PHE	0	-0.036	-0.036	44.861	0.001	0.001	0.000	0.000	0.000	0.000
279	A	395	GLU	-1	-0.915	-0.947	50.173	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	396	LYS	1	0.860	0.958	53.328	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	397	ILE	0	-0.041	-0.012	48.966	-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)