FMO DATABASE

FMODB ID: 8NG7Y

Calculation Name: 5VUC-BE-Other426

Preferred Name: Serine/threonine-protein kinase PIM1

Target Type: SINGLE PROTEIN

Ligand Name: (2z)-2-(1h-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

ligand 3-letter code: 8GR

PDB ID: 5VUC

Chain ID: BE

ChEMBL ID: CHEMBL2147

UniProt ID: P11309

Base Structure: Modeling from template (5VUC)

Registration Date: 2024-07-23

Reference: Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yoshio Okiyama, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa, Geometry Optimization of Ligand Binding Site of Proteins using Frozen Domain Approach with the Fragment Molecular orbital method, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	ABINIT-MP:FMO/FDD/HF/6-31G*
Restraint	Partial optimization
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-3983860.014028
FMO2-HF: Nuclear repulsion	3874216.538103
FMO2-HF: Total energy	-109643.475925
FMO2-MP2: Total energy	-109966.395984

3D Structure

Snapshot

Ligand structure

L12

Ligand Interaction

Ligand binding energy (frag 1-269 : frag 270,271)

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.
-467.2091	-440.4293	75.4488	-35.4724	-66.7562	0.1207

Interactive mode: IFIE and PIEDA for fragment #270(E:1:L12)

Summations of interaction energy for fragment #270(E:1:L12)

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.
-82.79	-57.46	41.87	-17.434	-49.761	0.057

Interaction energy analysis for fragmet #270(E:1:L12)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.056

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].
8	B	44	LEU	0	-0.026	-0.023	2.489	-2.805	-1.481	2.426	-0.747	-3.003	0.012
9	B	45	GLY	0	0.047	0.026	2.623	-4.097	-3.180	1.093	-0.480	-1.530	0.008
10	B	46	SER	0	-0.075	-0.032	2.877	1.039	2.145	0.372	0.079	-1.556	0.000
11	B	47	GLY	0	0.074	0.033	3.230	-3.509	-2.714	0.168	-0.332	-0.631	-0.004
12	B	48	GLY	0	-0.042	-0.017	4.724	0.842	0.859	-0.001	-0.005	-0.011	0.000
13	B	49	PHE	0	0.047	0.026	2.222	-1.932	-0.242	3.050	-0.893	-3.847	0.004
16	B	52	VAL	0	0.011	0.012	2.646	-4.144	-0.314	3.375	-1.510	-5.694	0.019
17	B	53	TYR	0	-0.005	0.014	5.506	-1.940	-1.783	-0.001	-0.008	-0.148	0.000
29	B	65	ALA	0	0.027	0.015	2.821	-1.142	0.650	2.473	-1.094	-3.171	0.010
30	B	66	ILE	0	-0.041	-0.032	4.841	-1.170	-0.875	0.000	-0.038	-0.257	0.000
31	B	67	LYS	1	0.804	0.880	1.838	-34.230	-35.362	10.225	-3.886	-5.207	0.052
53	B	89	GLU	-1	-0.750	-0.845	4.153	14.747	15.117	0.001	-0.032	-0.339	0.000
68	B	104	ILE	0	-0.040	0.002	2.247	-1.990	-0.689	1.785	-0.706	-2.380	0.000
84	B	120	LEU	0	0.023	0.002	2.368	-1.989	-0.424	2.151	-0.807	-2.909	0.001
85	B	121	GLU	-1	-0.771	-0.894	4.134	-3.819	-3.069	0.000	-0.262	-0.487	-0.001
86	B	122	ARG	1	0.793	0.899	1.900	-16.156	-16.031	8.707	-3.864	-4.967	-0.040
87	B	123	PRO	0	0.030	0.018	2.865	1.771	1.917	0.109	0.591	-0.845	-0.002
88	B	124	GLU	-1	-0.913	-0.929	4.560	-0.851	-0.709	-0.001	-0.018	-0.123	0.000
90	B	126	VAL	0	-0.033	-0.034	2.792	-0.843	-0.213	0.140	-0.169	-0.601	-0.001
136	B	172	ASN	0	-0.123	-0.070	5.186	-0.170	0.086	-0.001	-0.010	-0.245	0.000
138	B	174	LEU	0	-0.035	-0.015	2.802	-2.339	-0.866	2.966	-0.716	-3.723	0.002
149	B	185	ILE	0	-0.053	-0.027	2.966	-3.814	-0.476	1.100	-0.776	-3.662	0.004
150	B	186	ASP	-1	-0.800	-0.899	2.816	1.648	6.112	1.641	-1.963	-4.142	-0.009
151	B	187	PHE	0	-0.016	-0.023	3.510	-4.994	-5.015	0.092	0.212	-0.283	0.002
1	B	37	GLN	1	0.856	0.921	15.549	-0.285	-0.285	0.000	0.000	0.000	0.000
2	B	38	TYR	0	0.098	0.033	10.837	-0.117	-0.117	0.000	0.000	0.000	0.000
3	B	39	GLN	0	0.004	0.011	13.676	0.036	0.036	0.000	0.000	0.000	0.000
4	B	40	VAL	0	-0.020	-0.013	11.839	0.010	0.010	0.000	0.000	0.000	0.000
5	B	41	GLY	0	0.005	0.011	10.502	-0.184	-0.184	0.000	0.000	0.000	0.000
6	B	42	PRO	0	0.025	0.004	8.538	0.094	0.094	0.000	0.000	0.000	0.000
7	B	43	LEU	0	-0.019	-0.019	6.862	0.495	0.495	0.000	0.000	0.000	0.000
14	B	50	GLY	0	0.070	0.046	6.188	0.707	0.707	0.000	0.000	0.000	0.000
15	B	51	SER	0	-0.049	-0.031	5.269	-1.113	-1.113	0.000	0.000	0.000	0.000
18	B	54	SER	0	0.089	0.048	5.684	0.744	0.744	0.000	0.000	0.000	0.000
19	B	55	GLY	0	-0.030	-0.015	6.613	-0.259	-0.259	0.000	0.000	0.000	0.000
20	B	56	ILE	0	0.016	0.027	8.307	-0.379	-0.379	0.000	0.000	0.000	0.000
21	B	57	ARG	1	0.845	0.906	10.910	0.678	0.678	0.000	0.000	0.000	0.000
22	B	58	VAL	0	-0.019	-0.019	12.686	-0.040	-0.040	0.000	0.000	0.000	0.000
23	B	59	SER	0	-0.041	-0.029	16.357	-0.020	-0.020	0.000	0.000	0.000	0.000
24	B	60	ASP	-1	-0.787	-0.889	14.110	-0.488	-0.488	0.000	0.000	0.000	0.000
25	B	61	ASN	0	-0.052	-0.018	13.951	-0.042	-0.042	0.000	0.000	0.000	0.000
26	B	62	LEU	0	0.021	0.028	8.951	-0.020	-0.020	0.000	0.000	0.000	0.000
27	B	63	PRO	0	0.047	0.023	6.454	0.279	0.279	0.000	0.000	0.000	0.000
28	B	64	VAL	0	-0.044	-0.021	5.410	-0.643	-0.643	0.000	0.000	0.000	0.000
32	B	68	HIS	0	-0.043	-0.018	6.577	-1.066	-1.066	0.000	0.000	0.000	0.000
33	B	69	VAL	0	-0.006	-0.011	6.792	0.368	0.368	0.000	0.000	0.000	0.000
34	B	70	GLU	-1	-0.871	-0.954	9.246	0.712	0.712	0.000	0.000	0.000	0.000
35	B	71	LYS	1	0.769	0.874	11.995	-0.945	-0.945	0.000	0.000	0.000	0.000
36	B	72	ASP	-1	-0.931	-0.964	14.527	0.650	0.650	0.000	0.000	0.000	0.000
37	B	73	ARG	1	0.920	0.961	10.605	-0.262	-0.262	0.000	0.000	0.000	0.000
38	B	74	ILE	0	-0.070	-0.026	10.836	0.085	0.085	0.000	0.000	0.000	0.000
39	B	75	SER	0	0.008	0.022	10.366	-0.119	-0.119	0.000	0.000	0.000	0.000
40	B	76	ASP	-1	-0.846	-0.926	12.329	0.825	0.825	0.000	0.000	0.000	0.000
41	B	77	TRP	0	-0.083	-0.053	13.452	0.304	0.304	0.000	0.000	0.000	0.000
42	B	78	GLY	0	-0.010	-0.017	15.258	-0.093	-0.093	0.000	0.000	0.000	0.000
43	B	79	GLU	-1	-0.934	-0.974	16.356	0.572	0.572	0.000	0.000	0.000	0.000
44	B	80	LEU	0	-0.048	-0.017	15.861	-0.036	-0.036	0.000	0.000	0.000	0.000
45	B	81	PRO	0	0.023	0.012	19.355	-0.049	-0.049	0.000	0.000	0.000	0.000
46	B	82	ASN	0	-0.038	-0.010	20.570	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	83	GLY	0	0.053	0.030	22.808	-0.031	-0.031	0.000	0.000	0.000	0.000
48	B	84	THR	0	-0.063	-0.045	19.244	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	85	ARG	1	0.976	0.989	18.700	-0.711	-0.711	0.000	0.000	0.000	0.000
50	B	86	VAL	0	-0.018	-0.003	13.761	0.011	0.011	0.000	0.000	0.000	0.000
51	B	87	PRO	0	0.059	0.038	9.888	-0.101	-0.101	0.000	0.000	0.000	0.000
52	B	88	MET	0	0.065	0.032	11.728	0.016	0.016	0.000	0.000	0.000	0.000
54	B	90	VAL	0	0.008	0.004	8.825	-0.242	-0.242	0.000	0.000	0.000	0.000
55	B	91	VAL	0	-0.018	-0.014	10.871	-0.408	-0.408	0.000	0.000	0.000	0.000
56	B	92	LEU	0	-0.034	-0.023	10.426	-0.318	-0.318	0.000	0.000	0.000	0.000
57	B	93	LEU	0	0.041	0.014	5.805	-0.440	-0.440	0.000	0.000	0.000	0.000
58	B	94	LYS	1	0.895	0.954	10.073	-1.262	-1.262	0.000	0.000	0.000	0.000
59	B	95	LYS	1	0.881	0.963	12.970	-0.879	-0.879	0.000	0.000	0.000	0.000
60	B	96	VAL	0	0.039	0.032	10.617	-0.103	-0.103	0.000	0.000	0.000	0.000
61	B	97	SER	0	-0.041	-0.016	12.033	-0.203	-0.203	0.000	0.000	0.000	0.000
62	B	98	SER	0	0.356	0.018	12.897	0.020	0.020	0.000	0.000	0.000	0.000
63	B	99	GLY	0	-0.116	0.021	13.341	-0.203	-0.203	0.000	0.000	0.000	0.000
64	B	100	PHE	0	-0.511	-0.036	13.358	0.192	0.192	0.000	0.000	0.000	0.000
65	B	101	SER	0	0.257	-0.007	12.222	0.112	0.112	0.000	0.000	0.000	0.000
66	B	102	GLY	0	0.094	0.046	10.963	-0.258	-0.258	0.000	0.000	0.000	0.000
67	B	103	VAL	0	-0.011	0.004	8.172	0.262	0.262	0.000	0.000	0.000	0.000
69	B	105	ARG	1	0.908	0.928	5.567	1.987	1.987	0.000	0.000	0.000	0.000
70	B	106	LEU	0	-0.036	-0.018	5.913	-0.923	-0.923	0.000	0.000	0.000	0.000
71	B	107	LEU	0	-0.088	-0.051	7.160	0.161	0.161	0.000	0.000	0.000	0.000
72	B	108	ASP	-1	-0.897	-0.943	9.314	0.651	0.651	0.000	0.000	0.000	0.000
73	B	109	TRP	0	-0.063	-0.042	9.801	0.366	0.366	0.000	0.000	0.000	0.000
74	B	110	PHE	0	-0.002	0.006	12.043	-0.245	-0.245	0.000	0.000	0.000	0.000
75	B	111	GLU	-1	-0.844	-0.924	14.024	1.199	1.199	0.000	0.000	0.000	0.000
76	B	112	ARG	1	0.898	0.952	15.415	-1.282	-1.282	0.000	0.000	0.000	0.000
77	B	113	PRO	0	0.016	-0.012	17.892	0.038	0.038	0.000	0.000	0.000	0.000
78	B	114	ASP	-1	-0.853	-0.924	17.436	0.647	0.647	0.000	0.000	0.000	0.000
79	B	115	SER	0	-0.003	0.004	12.941	0.032	0.032	0.000	0.000	0.000	0.000
80	B	116	PHE	0	0.003	0.005	11.312	-0.178	-0.178	0.000	0.000	0.000	0.000
81	B	117	VAL	0	-0.028	-0.014	10.282	0.341	0.341	0.000	0.000	0.000	0.000
82	B	118	LEU	0	0.011	-0.003	6.240	-0.653	-0.653	0.000	0.000	0.000	0.000
83	B	119	ILE	0	-0.043	-0.011	7.282	0.524	0.524	0.000	0.000	0.000	0.000
89	B	125	PRO	0	0.007	-0.003	7.330	0.099	0.099	0.000	0.000	0.000	0.000
91	B	127	GLN	0	0.016	0.009	6.120	0.250	0.250	0.000	0.000	0.000	0.000
92	B	128	ASP	-1	-0.776	-0.846	6.156	-1.226	-1.226	0.000	0.000	0.000	0.000
93	B	129	LEU	0	0.023	0.002	7.848	-0.152	-0.152	0.000	0.000	0.000	0.000
94	B	130	PHE	0	0.014	0.020	9.560	-0.052	-0.052	0.000	0.000	0.000	0.000
95	B	131	ASP	-1	-0.871	-0.942	8.969	-0.960	-0.960	0.000	0.000	0.000	0.000
96	B	132	PHE	0	-0.060	-0.026	11.750	0.060	0.060	0.000	0.000	0.000	0.000
97	B	133	ILE	0	0.010	-0.009	13.309	0.036	0.036	0.000	0.000	0.000	0.000
98	B	134	THR	0	-0.056	-0.016	13.643	0.013	0.013	0.000	0.000	0.000	0.000
99	B	135	GLU	-1	-0.992	-0.997	13.636	-0.355	-0.355	0.000	0.000	0.000	0.000
100	B	136	ARG	1	0.784	0.877	16.648	0.332	0.332	0.000	0.000	0.000	0.000
101	B	137	GLY	0	-0.024	0.002	19.171	0.028	0.028	0.000	0.000	0.000	0.000
102	B	138	ALA	0	-0.037	-0.027	20.143	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	139	LEU	0	-0.008	0.002	17.192	0.013	0.013	0.000	0.000	0.000	0.000
104	B	140	GLN	0	0.025	0.001	21.570	0.021	0.021	0.000	0.000	0.000	0.000
105	B	141	GLU	-1	-0.735	-0.856	23.190	-0.129	-0.129	0.000	0.000	0.000	0.000
106	B	142	GLU	-1	-0.863	-0.906	24.226	-0.165	-0.165	0.000	0.000	0.000	0.000
107	B	143	LEU	0	0.031	0.027	17.588	0.001	0.001	0.000	0.000	0.000	0.000
108	B	144	ALA	0	0.008	-0.007	19.863	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	145	ARG	1	0.884	0.927	20.891	0.131	0.131	0.000	0.000	0.000	0.000
110	B	146	SER	0	0.052	0.040	18.367	0.011	0.011	0.000	0.000	0.000	0.000
111	B	147	PHE	0	-0.003	-0.015	14.853	0.004	0.004	0.000	0.000	0.000	0.000
112	B	148	PHE	0	0.052	0.004	17.017	0.035	0.035	0.000	0.000	0.000	0.000
113	B	149	TRP	0	0.022	0.017	19.141	0.051	0.051	0.000	0.000	0.000	0.000
114	B	150	GLN	0	0.014	0.001	14.715	-0.020	-0.020	0.000	0.000	0.000	0.000
115	B	151	VAL	0	0.006	0.010	13.884	0.036	0.036	0.000	0.000	0.000	0.000
116	B	152	LEU	0	-0.002	-0.006	15.510	0.092	0.092	0.000	0.000	0.000	0.000
117	B	153	GLU	-1	-0.874	-0.921	17.391	0.027	0.027	0.000	0.000	0.000	0.000
118	B	154	ALA	0	-0.030	-0.001	12.269	0.021	0.021	0.000	0.000	0.000	0.000
119	B	155	VAL	0	0.011	-0.009	14.358	0.128	0.128	0.000	0.000	0.000	0.000
120	B	156	ARG	1	0.887	0.943	15.782	-0.011	-0.011	0.000	0.000	0.000	0.000
121	B	157	HIS	0	-0.030	-0.007	13.375	0.009	0.009	0.000	0.000	0.000	0.000
122	B	158	CYS	0	-0.017	-0.003	12.410	0.062	0.062	0.000	0.000	0.000	0.000
123	B	159	HIS	0	0.022	0.010	15.296	-0.026	-0.026	0.000	0.000	0.000	0.000
124	B	160	ASN	0	-0.046	-0.012	18.581	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	161	CYS	0	-0.048	0.000	16.333	-0.041	-0.041	0.000	0.000	0.000	0.000
126	B	162	GLY	0	-0.033	-0.026	18.334	0.061	0.061	0.000	0.000	0.000	0.000
127	B	163	VAL	0	-0.060	-0.032	12.362	0.078	0.078	0.000	0.000	0.000	0.000
128	B	164	LEU	0	-0.041	-0.015	14.893	-0.116	-0.116	0.000	0.000	0.000	0.000
129	B	165	HIS	0	0.004	-0.009	7.036	-0.569	-0.569	0.000	0.000	0.000	0.000
130	B	166	ARG	1	0.722	0.836	10.501	-0.740	-0.740	0.000	0.000	0.000	0.000
131	B	167	ASP	-1	-0.741	-0.851	7.048	-0.435	-0.435	0.000	0.000	0.000	0.000
132	B	168	ILE	0	-0.014	-0.002	9.041	0.058	0.058	0.000	0.000	0.000	0.000
133	B	169	LYS	1	0.878	0.929	6.201	1.697	1.697	0.000	0.000	0.000	0.000
134	B	170	ASP	-1	-0.759	-0.874	10.620	-0.560	-0.560	0.000	0.000	0.000	0.000
135	B	171	GLU	-1	-0.901	-0.967	5.686	-3.062	-3.062	0.000	0.000	0.000	0.000
137	B	173	ILE	0	-0.010	-0.009	7.308	0.526	0.526	0.000	0.000	0.000	0.000
139	B	175	ILE	0	0.047	0.015	7.228	-0.286	-0.286	0.000	0.000	0.000	0.000
140	B	176	ASP	-1	-0.902	-0.964	8.220	-1.325	-1.325	0.000	0.000	0.000	0.000
141	B	177	LEU	0	0.017	-0.008	9.105	0.124	0.124	0.000	0.000	0.000	0.000
142	B	178	ASN	0	-0.010	0.001	11.521	0.128	0.128	0.000	0.000	0.000	0.000
143	B	179	ARG	1	0.921	0.958	12.306	0.818	0.818	0.000	0.000	0.000	0.000
144	B	180	GLY	0	0.068	0.047	13.277	0.055	0.055	0.000	0.000	0.000	0.000
145	B	181	GLU	-1	-1.001	-0.990	11.642	-0.718	-0.718	0.000	0.000	0.000	0.000
146	B	182	LEU	0	-0.006	0.004	10.498	-0.117	-0.117	0.000	0.000	0.000	0.000
147	B	183	LYS	1	0.824	0.916	6.447	1.423	1.423	0.000	0.000	0.000	0.000
148	B	184	LEU	0	0.021	0.008	7.872	0.289	0.289	0.000	0.000	0.000	0.000
152	B	188	GLY	0	-0.024	-0.015	5.440	-1.199	-1.199	0.000	0.000	0.000	0.000
153	B	189	SER	0	0.042	0.029	6.697	-1.126	-1.126	0.000	0.000	0.000	0.000
154	B	190	GLY	0	0.018	0.029	8.977	-0.459	-0.459	0.000	0.000	0.000	0.000
155	B	191	ALA	0	-0.014	-0.013	11.291	-0.112	-0.112	0.000	0.000	0.000	0.000
156	B	192	LEU	0	0.012	0.002	14.667	-0.021	-0.021	0.000	0.000	0.000	0.000
157	B	193	LEU	0	-0.032	0.005	17.334	-0.055	-0.055	0.000	0.000	0.000	0.000
158	B	194	LYS	1	0.887	0.955	19.326	-0.470	-0.470	0.000	0.000	0.000	0.000
159	B	195	ASP	-1	-0.795	-0.875	22.763	0.263	0.263	0.000	0.000	0.000	0.000
160	B	196	THR	0	-0.058	-0.033	25.356	-0.022	-0.022	0.000	0.000	0.000	0.000
161	B	197	VAL	0	-0.053	-0.022	23.991	0.018	0.018	0.000	0.000	0.000	0.000
162	B	198	TYR	0	-0.029	-0.040	18.399	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	199	THR	0	0.016	-0.017	21.125	-0.038	-0.038	0.000	0.000	0.000	0.000
164	B	200	ASP	-1	-0.861	-0.909	16.116	0.572	0.572	0.000	0.000	0.000	0.000
165	B	201	PHE	0	-0.037	-0.028	13.692	0.044	0.044	0.000	0.000	0.000	0.000
166	B	202	ASP	-1	-0.936	-0.957	10.333	0.026	0.026	0.000	0.000	0.000	0.000
167	B	203	GLY	0	0.057	0.060	9.687	-0.014	-0.014	0.000	0.000	0.000	0.000
168	B	204	THR	0	-0.006	-0.026	9.278	-0.410	-0.410	0.000	0.000	0.000	0.000
169	B	205	ARG	1	0.851	0.903	11.289	0.340	0.340	0.000	0.000	0.000	0.000
170	B	206	VAL	0	0.052	0.065	13.160	0.100	0.100	0.000	0.000	0.000	0.000
171	B	207	TYR	0	0.062	0.027	12.301	0.095	0.095	0.000	0.000	0.000	0.000
172	B	208	SER	0	-0.110	-0.084	15.469	0.113	0.113	0.000	0.000	0.000	0.000
173	B	209	PRO	0	0.010	0.010	17.242	-0.026	-0.026	0.000	0.000	0.000	0.000
174	B	210	PRO	0	0.062	0.015	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	211	GLU	-1	-0.811	-0.902	22.891	0.085	0.085	0.000	0.000	0.000	0.000
176	B	212	TRP	0	-0.011	0.007	18.009	0.048	0.048	0.000	0.000	0.000	0.000
177	B	213	ILE	0	-0.004	0.008	19.311	0.001	0.001	0.000	0.000	0.000	0.000
178	B	214	ARG	1	0.868	0.943	22.613	0.008	0.008	0.000	0.000	0.000	0.000
179	B	215	TYR	0	-0.046	-0.038	25.471	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	216	HIS	0	0.035	0.031	21.365	0.023	0.023	0.000	0.000	0.000	0.000
181	B	217	ARG	1	0.895	0.940	22.998	-0.119	-0.119	0.000	0.000	0.000	0.000
182	B	218	TYR	0	-0.004	-0.023	16.645	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	219	HIS	0	0.015	0.009	22.324	0.029	0.029	0.000	0.000	0.000	0.000
184	B	220	GLY	0	0.061	0.017	19.221	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	221	ARG	1	0.881	0.908	19.338	-0.273	-0.273	0.000	0.000	0.000	0.000
186	B	222	SER	0	0.045	0.023	21.312	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	223	ALA	0	0.038	0.027	18.433	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	224	ALA	0	0.007	0.005	16.951	-0.018	-0.018	0.000	0.000	0.000	0.000
189	B	225	VAL	0	0.038	0.039	17.971	-0.025	-0.025	0.000	0.000	0.000	0.000
190	B	226	TRP	0	0.006	0.017	18.639	-0.022	-0.022	0.000	0.000	0.000	0.000
191	B	227	SER	0	-0.037	-0.040	15.002	-0.014	-0.014	0.000	0.000	0.000	0.000
192	B	228	LEU	0	0.009	-0.001	16.756	-0.043	-0.043	0.000	0.000	0.000	0.000
193	B	229	GLY	0	0.046	0.013	18.505	-0.038	-0.038	0.000	0.000	0.000	0.000
194	B	230	ILE	0	-0.062	-0.022	16.481	-0.026	-0.026	0.000	0.000	0.000	0.000
195	B	231	LEU	0	0.025	0.019	14.613	-0.035	-0.035	0.000	0.000	0.000	0.000
196	B	232	LEU	0	-0.008	0.004	17.381	-0.034	-0.034	0.000	0.000	0.000	0.000
197	B	233	TYR	0	-0.076	-0.114	20.636	-0.014	-0.014	0.000	0.000	0.000	0.000
198	B	234	ASP	-1	-0.843	-0.936	15.366	-0.426	-0.426	0.000	0.000	0.000	0.000
199	B	235	MET	0	-0.036	0.003	16.573	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	236	VAL	0	-0.007	-0.010	19.814	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	237	CYS	0	-0.144	-0.076	21.992	0.017	0.017	0.000	0.000	0.000	0.000
202	B	238	GLY	0	0.000	0.002	19.543	0.001	0.001	0.000	0.000	0.000	0.000
203	B	239	ASP	-1	-0.855	-0.913	17.103	-0.536	-0.536	0.000	0.000	0.000	0.000
204	B	240	ILE	0	0.018	0.009	14.709	0.073	0.073	0.000	0.000	0.000	0.000
205	B	241	PRO	0	-0.118	-0.057	18.107	0.006	0.006	0.000	0.000	0.000	0.000
206	B	242	PHE	0	-0.048	-0.043	19.757	0.030	0.030	0.000	0.000	0.000	0.000
207	B	243	GLU	-1	-0.897	-0.952	16.235	-0.601	-0.601	0.000	0.000	0.000	0.000
208	B	244	HIS	0	-0.031	0.003	18.863	-0.023	-0.023	0.000	0.000	0.000	0.000
209	B	245	ASP	-1	-0.748	-0.875	20.408	-0.183	-0.183	0.000	0.000	0.000	0.000
210	B	246	GLU	-1	-0.923	-0.984	22.499	-0.144	-0.144	0.000	0.000	0.000	0.000
211	B	247	GLU	-1	-0.898	-0.955	22.873	-0.225	-0.225	0.000	0.000	0.000	0.000
212	B	248	ILE	0	0.019	0.028	18.918	0.024	0.024	0.000	0.000	0.000	0.000
213	B	249	ILE	0	-0.080	-0.046	23.429	0.031	0.031	0.000	0.000	0.000	0.000
214	B	250	ARG	1	0.889	0.956	26.490	0.117	0.117	0.000	0.000	0.000	0.000
215	B	251	GLY	0	0.035	0.014	26.310	0.013	0.013	0.000	0.000	0.000	0.000
216	B	252	GLN	0	-0.091	-0.045	27.373	0.003	0.003	0.000	0.000	0.000	0.000
217	B	253	VAL	0	0.059	0.044	25.574	-0.013	-0.013	0.000	0.000	0.000	0.000
218	B	254	PHE	0	0.018	0.021	26.996	0.014	0.014	0.000	0.000	0.000	0.000
219	B	255	PHE	0	0.041	0.053	26.193	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	256	ARG	1	0.937	0.984	21.561	0.306	0.306	0.000	0.000	0.000	0.000
221	B	257	GLN	0	0.020	0.019	25.085	0.004	0.004	0.000	0.000	0.000	0.000
222	B	258	ARG	1	0.929	0.957	28.122	0.138	0.138	0.000	0.000	0.000	0.000
223	B	259	VAL	0	0.037	0.026	26.841	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	260	SER	0	-0.090	-0.071	30.024	0.013	0.013	0.000	0.000	0.000	0.000
225	B	261	SER	0	0.024	-0.012	31.685	0.000	0.000	0.000	0.000	0.000	0.000
226	B	262	GLU	-1	-0.901	-0.948	32.645	-0.066	-0.066	0.000	0.000	0.000	0.000
227	B	263	CYS	0	0.055	0.032	26.925	0.005	0.005	0.000	0.000	0.000	0.000
228	B	264	GLN	0	-0.041	-0.015	28.290	0.011	0.011	0.000	0.000	0.000	0.000
229	B	265	HIS	0	-0.016	0.008	29.582	0.002	0.002	0.000	0.000	0.000	0.000
230	B	266	LEU	0	0.042	0.026	25.694	0.009	0.009	0.000	0.000	0.000	0.000
231	B	267	ILE	0	0.030	0.012	24.160	0.013	0.013	0.000	0.000	0.000	0.000
232	B	268	ARG	1	0.839	0.895	25.906	0.099	0.099	0.000	0.000	0.000	0.000
233	B	269	TRP	0	-0.026	0.010	28.522	0.004	0.004	0.000	0.000	0.000	0.000
234	B	270	CYS	0	-0.016	-0.015	23.073	0.014	0.014	0.000	0.000	0.000	0.000
235	B	271	LEU	0	-0.038	-0.013	21.728	0.016	0.016	0.000	0.000	0.000	0.000
236	B	272	ALA	0	0.034	0.032	25.264	-0.010	-0.010	0.000	0.000	0.000	0.000
237	B	273	LEU	0	0.004	-0.004	26.901	0.014	0.014	0.000	0.000	0.000	0.000
238	B	274	ARG	1	0.863	0.945	27.861	-0.019	-0.019	0.000	0.000	0.000	0.000
239	B	275	PRO	0	0.044	0.007	25.747	0.001	0.001	0.000	0.000	0.000	0.000
240	B	276	SER	0	-0.029	-0.030	27.134	0.006	0.006	0.000	0.000	0.000	0.000
241	B	277	ASP	-1	-0.899	-0.941	29.961	0.027	0.027	0.000	0.000	0.000	0.000
242	B	278	ARG	1	0.681	0.821	23.172	-0.075	-0.075	0.000	0.000	0.000	0.000
243	B	279	PRO	0	0.004	0.038	25.889	0.010	0.010	0.000	0.000	0.000	0.000
244	B	280	THR	0	-0.001	-0.016	25.933	0.021	0.021	0.000	0.000	0.000	0.000
245	B	281	PHE	0	0.024	-0.017	19.333	-0.009	-0.009	0.000	0.000	0.000	0.000
246	B	282	GLU	-1	-0.950	-0.967	24.424	0.033	0.033	0.000	0.000	0.000	0.000
247	B	283	GLU	-1	-0.881	-0.949	27.404	0.032	0.032	0.000	0.000	0.000	0.000
248	B	284	ILE	0	-0.034	-0.015	23.175	-0.013	-0.013	0.000	0.000	0.000	0.000
249	B	285	GLN	0	-0.047	-0.049	22.117	0.004	0.004	0.000	0.000	0.000	0.000
250	B	286	ASN	0	-0.008	0.002	26.229	-0.020	-0.020	0.000	0.000	0.000	0.000
251	B	287	HIS	0	-0.051	-0.020	28.959	-0.008	-0.008	0.000	0.000	0.000	0.000
252	B	288	PRO	0	0.017	-0.003	30.251	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	289	TRP	0	0.045	0.010	23.804	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	290	MET	0	-0.110	-0.036	23.204	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	291	GLN	0	-0.030	0.004	27.194	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	292	ASP	-1	-0.947	-0.976	28.753	-0.095	-0.095	0.000	0.000	0.000	0.000
257	B	293	VAL	0	-0.057	-0.016	22.296	-0.008	-0.008	0.000	0.000	0.000	0.000
258	B	294	LEU	0	0.005	0.018	22.311	0.000	0.000	0.000	0.000	0.000	0.000
259	B	295	LEU	0	-0.016	-0.021	21.544	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	296	PRO	0	0.024	0.006	16.024	0.001	0.001	0.000	0.000	0.000	0.000
261	B	297	GLN	0	0.009	0.003	17.525	-0.045	-0.045	0.000	0.000	0.000	0.000
262	B	298	GLU	-1	-0.851	-0.917	19.081	-0.184	-0.184	0.000	0.000	0.000	0.000
263	B	299	THR	0	-0.029	-0.045	17.841	0.011	0.011	0.000	0.000	0.000	0.000
264	B	300	ALA	0	-0.012	-0.021	16.443	0.004	0.004	0.000	0.000	0.000	0.000
265	B	301	GLU	-1	-0.935	-0.969	17.971	-0.249	-0.249	0.000	0.000	0.000	0.000
266	B	302	ILE	0	-0.071	-0.018	21.286	0.014	0.014	0.000	0.000	0.000	0.000
267	B	303	HIS	0	-0.082	-0.065	19.254	0.000	0.000	0.000	0.000	0.000	0.000
268	B	304	LEU	0	-0.108	-0.039	13.867	-0.009	-0.009	0.000	0.000	0.000	0.000
269	B	305	HIS	-1	-0.953	-0.943	16.303	-0.252	-0.252	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #270(E:1:L12)