FMO DATABASE

FMODB ID: 6Y86Z

Calculation Name: 2Z43-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2Z43

Chain ID: B

ChEMBL ID:
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UniProt ID: Q55075

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3731108.759118
FMO2-HF: Nuclear repulsion	3619835.851657
FMO2-HF: Total energy	-111272.907461
FMO2-MP2: Total energy	-111602.184868

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:12:LYS)

Summations of interaction energy for fragment #1(B:12:LYS)

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.
-111.074	-112.923	20.336	-9.702	-8.784	-0.068

Interaction energy analysis for fragmet #1(B:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.960 / q_NPA : 0.962

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	14	ILE	0	0.037	0.015	3.799	-1.119	1.557	-0.026	-1.490	-1.160	0.005
4	B	15	ASN	0	-0.053	-0.031	6.073	2.349	2.349	0.000	0.000	0.000	0.000
5	B	16	ASP	-1	-0.811	-0.890	1.766	-69.080	-73.102	16.689	-7.433	-5.234	-0.068
6	B	17	LEU	0	-0.033	0.000	4.649	2.664	2.804	-0.001	-0.015	-0.124	0.000
7	B	18	PRO	0	0.026	0.005	6.771	0.737	0.737	0.000	0.000	0.000	0.000
8	B	19	GLY	0	-0.045	-0.011	10.003	1.005	1.005	0.000	0.000	0.000	0.000
9	B	20	ILE	0	-0.033	0.006	9.229	1.432	1.432	0.000	0.000	0.000	0.000
10	B	21	SER	0	0.052	0.016	12.215	-0.013	-0.013	0.000	0.000	0.000	0.000
11	B	22	GLN	0	0.057	0.028	13.779	-0.348	-0.348	0.000	0.000	0.000	0.000
12	B	23	THR	0	0.008	0.009	15.267	0.133	0.133	0.000	0.000	0.000	0.000
13	B	24	VAL	0	0.016	0.000	13.532	0.348	0.348	0.000	0.000	0.000	0.000
14	B	25	ILE	0	-0.009	-0.010	10.505	-0.197	-0.197	0.000	0.000	0.000	0.000
15	B	26	ASN	0	-0.046	-0.040	13.058	0.307	0.307	0.000	0.000	0.000	0.000
16	B	27	LYS	1	0.863	0.939	16.172	13.099	13.099	0.000	0.000	0.000	0.000
17	B	28	LEU	0	0.008	0.009	11.095	0.193	0.193	0.000	0.000	0.000	0.000
18	B	29	ILE	0	0.114	0.043	11.946	0.080	0.080	0.000	0.000	0.000	0.000
19	B	30	GLU	-1	-0.985	-0.973	14.712	-14.249	-14.249	0.000	0.000	0.000	0.000
20	B	31	ALA	0	-0.084	-0.043	17.073	0.768	0.768	0.000	0.000	0.000	0.000
21	B	32	GLY	0	-0.065	-0.018	16.803	0.512	0.512	0.000	0.000	0.000	0.000
22	B	33	TYR	0	-0.085	-0.059	12.862	-0.435	-0.435	0.000	0.000	0.000	0.000
23	B	34	SER	0	0.016	0.002	11.183	-0.119	-0.119	0.000	0.000	0.000	0.000
24	B	35	SER	0	0.001	0.009	7.341	-2.141	-2.141	0.000	0.000	0.000	0.000
25	B	36	LEU	0	0.061	0.035	1.908	2.628	1.622	3.674	-0.720	-1.947	-0.005
26	B	37	GLU	-1	-0.837	-0.926	5.451	-30.271	-30.271	0.000	0.000	0.000	0.000
27	B	38	THR	0	-0.012	-0.009	8.408	1.899	1.899	0.000	0.000	0.000	0.000
28	B	39	LEU	0	-0.007	-0.001	7.985	1.318	1.318	0.000	0.000	0.000	0.000
29	B	40	ALA	0	-0.002	-0.007	9.361	1.510	1.510	0.000	0.000	0.000	0.000
30	B	41	VAL	0	-0.084	-0.034	11.143	1.544	1.544	0.000	0.000	0.000	0.000
31	B	42	ALA	0	0.086	0.060	13.669	0.437	0.437	0.000	0.000	0.000	0.000
32	B	43	SER	0	-0.016	-0.010	15.989	0.326	0.326	0.000	0.000	0.000	0.000
33	B	44	PRO	0	0.046	0.013	18.304	-0.088	-0.088	0.000	0.000	0.000	0.000
34	B	45	GLN	0	-0.037	0.000	19.213	0.108	0.108	0.000	0.000	0.000	0.000
35	B	46	ASP	-1	-0.843	-0.927	20.811	-12.295	-12.295	0.000	0.000	0.000	0.000
36	B	47	LEU	0	0.047	0.038	14.344	-0.017	-0.017	0.000	0.000	0.000	0.000
37	B	48	SER	0	-0.055	-0.065	18.714	-0.048	-0.048	0.000	0.000	0.000	0.000
38	B	49	VAL	0	-0.038	-0.026	20.761	0.060	0.060	0.000	0.000	0.000	0.000
39	B	50	ALA	0	-0.015	0.005	20.002	0.126	0.126	0.000	0.000	0.000	0.000
40	B	51	ALA	0	0.063	0.032	17.748	-0.455	-0.455	0.000	0.000	0.000	0.000
41	B	52	GLY	0	0.003	0.011	19.757	-0.082	-0.082	0.000	0.000	0.000	0.000
42	B	53	ILE	0	-0.059	-0.011	16.308	0.178	0.178	0.000	0.000	0.000	0.000
43	B	54	PRO	0	0.031	0.003	20.203	0.267	0.267	0.000	0.000	0.000	0.000
44	B	55	LEU	0	0.088	0.043	19.943	-0.482	-0.482	0.000	0.000	0.000	0.000
45	B	56	SER	0	-0.013	-0.004	19.688	-0.496	-0.496	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.020	0.008	16.182	-0.442	-0.442	0.000	0.000	0.000	0.000
47	B	58	ALA	0	0.062	0.037	15.564	-0.823	-0.823	0.000	0.000	0.000	0.000
48	B	59	GLN	0	-0.014	-0.026	15.133	-0.974	-0.974	0.000	0.000	0.000	0.000
49	B	60	LYS	1	0.805	0.897	13.494	15.503	15.503	0.000	0.000	0.000	0.000
50	B	61	ILE	0	0.042	0.012	10.328	-0.697	-0.697	0.000	0.000	0.000	0.000
51	B	62	ILE	0	-0.014	0.012	10.215	-1.265	-1.265	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.778	0.874	11.070	16.181	16.181	0.000	0.000	0.000	0.000
53	B	64	GLU	-1	-0.796	-0.908	8.770	-18.799	-18.799	0.000	0.000	0.000	0.000
54	B	65	ALA	0	-0.001	0.007	6.406	-1.526	-1.526	0.000	0.000	0.000	0.000
55	B	66	ARG	1	0.837	0.916	6.964	15.262	15.262	0.000	0.000	0.000	0.000
56	B	67	ASP	-1	-0.816	-0.889	9.187	-18.168	-18.168	0.000	0.000	0.000	0.000
57	B	68	ALA	0	-0.043	-0.021	3.796	-0.430	-0.327	0.000	-0.019	-0.084	0.000
58	B	69	LEU	0	-0.032	-0.012	4.074	-2.073	-1.813	0.000	-0.025	-0.235	0.000
59	B	70	ASP	-1	-0.831	-0.893	6.811	-18.661	-18.661	0.000	0.000	0.000	0.000
60	B	71	ILE	0	-0.039	-0.010	10.067	1.375	1.375	0.000	0.000	0.000	0.000
61	B	72	ARG	1	0.783	0.861	12.325	17.144	17.144	0.000	0.000	0.000	0.000
62	B	73	PHE	0	-0.016	-0.012	15.285	0.089	0.089	0.000	0.000	0.000	0.000
63	B	74	LYS	1	0.817	0.907	13.187	17.932	17.932	0.000	0.000	0.000	0.000
64	B	75	THR	0	-0.011	-0.025	19.701	0.689	0.689	0.000	0.000	0.000	0.000
65	B	76	ALA	0	0.056	0.001	21.859	-0.395	-0.395	0.000	0.000	0.000	0.000
66	B	77	LEU	0	-0.009	-0.001	23.861	-0.068	-0.068	0.000	0.000	0.000	0.000
67	B	78	GLU	-1	-0.756	-0.865	18.494	-14.241	-14.241	0.000	0.000	0.000	0.000
68	B	79	VAL	0	0.035	0.026	19.118	-0.468	-0.468	0.000	0.000	0.000	0.000
69	B	80	LYS	1	0.952	0.969	20.273	10.354	10.354	0.000	0.000	0.000	0.000
70	B	81	LYS	1	0.923	0.948	20.569	12.280	12.280	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.868	-0.907	15.467	-17.130	-17.130	0.000	0.000	0.000	0.000
72	B	83	ARG	1	0.954	0.979	17.785	13.972	13.972	0.000	0.000	0.000	0.000
73	B	84	MET	0	-0.052	-0.017	20.180	0.393	0.393	0.000	0.000	0.000	0.000
74	B	85	ASN	0	-0.004	0.011	19.016	0.561	0.561	0.000	0.000	0.000	0.000
75	B	86	VAL	0	0.039	0.011	22.059	-0.031	-0.031	0.000	0.000	0.000	0.000
76	B	87	LYS	1	0.792	0.895	20.395	13.108	13.108	0.000	0.000	0.000	0.000
77	B	88	LYS	1	0.843	0.917	23.709	11.177	11.177	0.000	0.000	0.000	0.000
78	B	89	ILE	0	-0.015	0.002	24.308	-0.469	-0.469	0.000	0.000	0.000	0.000
79	B	90	SER	0	-0.014	-0.029	25.892	0.495	0.495	0.000	0.000	0.000	0.000
80	B	91	THR	0	-0.032	-0.067	27.825	0.111	0.111	0.000	0.000	0.000	0.000
81	B	92	GLY	0	-0.020	-0.004	29.837	0.242	0.242	0.000	0.000	0.000	0.000
82	B	93	SER	0	-0.094	-0.055	30.817	0.143	0.143	0.000	0.000	0.000	0.000
83	B	94	GLN	0	0.035	0.001	29.801	-0.319	-0.319	0.000	0.000	0.000	0.000
84	B	95	ALA	0	-0.013	-0.016	32.115	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	96	LEU	0	-0.014	-0.010	34.852	0.180	0.180	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.687	-0.798	29.580	-10.490	-10.490	0.000	0.000	0.000	0.000
87	B	98	GLY	0	-0.008	0.006	32.194	-0.078	-0.078	0.000	0.000	0.000	0.000
88	B	99	LEU	0	-0.067	-0.028	33.650	0.084	0.084	0.000	0.000	0.000	0.000
89	B	100	LEU	0	-0.037	-0.013	32.716	0.164	0.164	0.000	0.000	0.000	0.000
90	B	101	ALA	0	-0.029	-0.010	31.909	-0.175	-0.175	0.000	0.000	0.000	0.000
91	B	102	GLY	0	-0.018	-0.024	28.216	-0.334	-0.334	0.000	0.000	0.000	0.000
92	B	103	GLY	0	0.015	0.015	28.117	-0.305	-0.305	0.000	0.000	0.000	0.000
93	B	104	ILE	0	-0.031	-0.022	29.739	0.237	0.237	0.000	0.000	0.000	0.000
94	B	105	GLU	-1	-0.851	-0.926	28.278	-10.635	-10.635	0.000	0.000	0.000	0.000
95	B	106	THR	0	-0.030	-0.025	25.174	0.306	0.306	0.000	0.000	0.000	0.000
96	B	107	ARG	1	0.851	0.930	24.131	11.490	11.490	0.000	0.000	0.000	0.000
97	B	108	THR	0	-0.026	0.002	30.290	0.391	0.391	0.000	0.000	0.000	0.000
98	B	109	MET	0	0.022	0.013	33.308	-0.089	-0.089	0.000	0.000	0.000	0.000
99	B	110	THR	0	-0.011	-0.006	34.731	0.107	0.107	0.000	0.000	0.000	0.000
100	B	111	GLU	-1	-0.825	-0.898	36.932	-7.082	-7.082	0.000	0.000	0.000	0.000
101	B	112	PHE	0	0.042	0.024	35.560	0.069	0.069	0.000	0.000	0.000	0.000
102	B	113	PHE	0	-0.027	-0.039	41.123	0.146	0.146	0.000	0.000	0.000	0.000
103	B	114	GLY	0	0.070	0.032	44.839	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	115	GLU	-1	-0.894	-0.919	47.344	-6.108	-6.108	0.000	0.000	0.000	0.000
105	B	116	PHE	0	0.074	0.045	47.360	-0.156	-0.156	0.000	0.000	0.000	0.000
106	B	117	GLY	0	0.016	-0.003	46.011	0.077	0.077	0.000	0.000	0.000	0.000
107	B	118	SER	0	-0.055	-0.048	45.502	-0.132	-0.132	0.000	0.000	0.000	0.000
108	B	119	GLY	0	0.073	0.017	41.613	-0.084	-0.084	0.000	0.000	0.000	0.000
109	B	120	LYS	1	0.860	0.947	40.010	7.011	7.011	0.000	0.000	0.000	0.000
110	B	121	THR	0	-0.016	-0.026	39.378	-0.110	-0.110	0.000	0.000	0.000	0.000
111	B	122	GLN	0	0.010	0.008	38.588	-0.270	-0.270	0.000	0.000	0.000	0.000
112	B	123	LEU	0	0.062	0.030	34.876	-0.241	-0.241	0.000	0.000	0.000	0.000
113	B	124	CYS	0	-0.030	0.004	34.286	-0.329	-0.329	0.000	0.000	0.000	0.000
114	B	125	HIS	0	0.012	0.023	33.844	-0.115	-0.115	0.000	0.000	0.000	0.000
115	B	126	GLN	0	0.109	0.032	30.086	0.033	0.033	0.000	0.000	0.000	0.000
116	B	127	LEU	0	-0.014	-0.009	29.940	-0.383	-0.383	0.000	0.000	0.000	0.000
117	B	128	SER	0	-0.029	-0.029	28.741	-0.337	-0.337	0.000	0.000	0.000	0.000
118	B	129	VAL	0	0.001	0.009	27.539	-0.254	-0.254	0.000	0.000	0.000	0.000
119	B	130	ASN	0	0.011	-0.029	25.976	-0.436	-0.436	0.000	0.000	0.000	0.000
120	B	131	VAL	0	-0.002	0.009	24.095	-0.547	-0.547	0.000	0.000	0.000	0.000
121	B	132	GLN	0	-0.006	-0.010	22.285	-0.914	-0.914	0.000	0.000	0.000	0.000
122	B	133	LEU	0	-0.027	0.004	20.686	-0.739	-0.739	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.005	0.013	16.087	0.052	0.052	0.000	0.000	0.000	0.000
124	B	135	PRO	0	0.065	0.017	15.753	0.578	0.578	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.877	-0.920	15.869	-18.178	-18.178	0.000	0.000	0.000	0.000
126	B	137	LYS	1	0.812	0.884	17.631	17.405	17.405	0.000	0.000	0.000	0.000
127	B	138	GLY	0	0.021	0.022	21.113	0.686	0.686	0.000	0.000	0.000	0.000
128	B	139	GLY	0	0.003	0.014	21.382	0.684	0.684	0.000	0.000	0.000	0.000
129	B	140	LEU	0	-0.063	-0.049	19.763	-0.321	-0.321	0.000	0.000	0.000	0.000
130	B	141	SER	0	-0.045	-0.013	17.051	-0.747	-0.747	0.000	0.000	0.000	0.000
131	B	142	GLY	0	0.016	0.011	19.042	-0.283	-0.283	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.847	0.914	21.931	12.636	12.636	0.000	0.000	0.000	0.000
133	B	144	ALA	0	-0.003	-0.006	25.171	0.068	0.068	0.000	0.000	0.000	0.000
134	B	145	VAL	0	0.013	0.014	28.750	0.087	0.087	0.000	0.000	0.000	0.000
135	B	146	TYR	0	-0.008	-0.023	32.005	0.126	0.126	0.000	0.000	0.000	0.000
136	B	147	ILE	0	0.011	-0.001	35.146	0.164	0.164	0.000	0.000	0.000	0.000
137	B	148	ASP	-1	-0.766	-0.873	38.487	-7.329	-7.329	0.000	0.000	0.000	0.000
138	B	149	THR	0	0.010	0.003	41.398	0.156	0.156	0.000	0.000	0.000	0.000
139	B	150	GLU	-1	-0.835	-0.884	44.905	-6.486	-6.486	0.000	0.000	0.000	0.000
140	B	151	GLY	0	-0.042	-0.015	44.652	0.123	0.123	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.067	-0.040	43.515	-0.016	-0.016	0.000	0.000	0.000	0.000
142	B	153	PHE	0	-0.016	-0.006	34.927	-0.063	-0.063	0.000	0.000	0.000	0.000
143	B	154	ARG	1	0.819	0.890	39.434	7.494	7.494	0.000	0.000	0.000	0.000
144	B	155	TRP	0	0.067	0.030	36.411	-0.202	-0.202	0.000	0.000	0.000	0.000
145	B	156	GLU	-1	-0.748	-0.876	36.208	-7.885	-7.885	0.000	0.000	0.000	0.000
146	B	157	ARG	1	0.851	0.924	36.643	7.863	7.863	0.000	0.000	0.000	0.000
147	B	158	ILE	0	-0.021	-0.003	31.587	-0.163	-0.163	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.815	-0.902	32.472	-9.240	-9.240	0.000	0.000	0.000	0.000
149	B	160	ASN	0	-0.004	-0.007	32.819	-0.276	-0.276	0.000	0.000	0.000	0.000
150	B	161	MET	0	-0.058	-0.010	31.689	-0.150	-0.150	0.000	0.000	0.000	0.000
151	B	162	ALA	0	0.019	0.010	28.546	-0.289	-0.289	0.000	0.000	0.000	0.000
152	B	163	LYS	1	0.907	0.946	28.255	8.722	8.722	0.000	0.000	0.000	0.000
153	B	164	ALA	0	-0.037	-0.007	29.618	-0.214	-0.214	0.000	0.000	0.000	0.000
154	B	165	LEU	0	-0.072	-0.028	25.744	-0.135	-0.135	0.000	0.000	0.000	0.000
155	B	166	GLY	0	-0.028	-0.004	24.939	-0.547	-0.547	0.000	0.000	0.000	0.000
156	B	167	LEU	0	-0.065	-0.033	22.800	-0.531	-0.531	0.000	0.000	0.000	0.000
157	B	168	ASP	-1	-0.868	-0.935	24.036	-11.719	-11.719	0.000	0.000	0.000	0.000
158	B	169	ILE	0	-0.010	-0.027	25.692	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	170	ASP	-1	-0.843	-0.927	28.556	-10.101	-10.101	0.000	0.000	0.000	0.000
160	B	171	ASN	0	-0.025	-0.009	21.861	0.030	0.030	0.000	0.000	0.000	0.000
161	B	172	VAL	0	-0.030	-0.012	25.691	0.010	0.010	0.000	0.000	0.000	0.000
162	B	173	MET	0	-0.030	-0.017	26.968	0.224	0.224	0.000	0.000	0.000	0.000
163	B	174	ASN	0	-0.036	0.004	25.868	0.511	0.511	0.000	0.000	0.000	0.000
164	B	175	ASN	0	-0.072	-0.035	23.121	-0.037	-0.037	0.000	0.000	0.000	0.000
165	B	176	ILE	0	-0.040	-0.021	26.723	-0.025	-0.025	0.000	0.000	0.000	0.000
166	B	177	TYR	0	-0.038	-0.029	26.947	0.307	0.307	0.000	0.000	0.000	0.000
167	B	178	TYR	0	-0.035	-0.042	32.196	0.148	0.148	0.000	0.000	0.000	0.000
168	B	179	ILE	0	0.018	0.011	35.836	0.088	0.088	0.000	0.000	0.000	0.000
169	B	180	ARG	1	0.857	0.946	39.197	6.781	6.781	0.000	0.000	0.000	0.000
170	B	181	ALA	0	-0.001	-0.009	42.621	0.070	0.070	0.000	0.000	0.000	0.000
171	B	182	ILE	0	-0.015	-0.027	44.292	0.102	0.102	0.000	0.000	0.000	0.000
172	B	183	ASN	0	-0.023	-0.030	47.967	0.025	0.025	0.000	0.000	0.000	0.000
173	B	184	THR	0	-0.072	-0.076	47.935	-0.161	-0.161	0.000	0.000	0.000	0.000
174	B	185	ASP	-1	-0.857	-0.908	47.684	-6.210	-6.210	0.000	0.000	0.000	0.000
175	B	186	HIS	0	0.013	0.022	43.480	-0.050	-0.050	0.000	0.000	0.000	0.000
176	B	187	GLN	0	-0.013	-0.026	43.432	-0.084	-0.084	0.000	0.000	0.000	0.000
177	B	188	ILE	0	-0.056	-0.037	42.802	-0.174	-0.174	0.000	0.000	0.000	0.000
178	B	189	ALA	0	0.032	0.017	42.855	-0.115	-0.115	0.000	0.000	0.000	0.000
179	B	190	ILE	0	0.017	0.017	38.643	-0.160	-0.160	0.000	0.000	0.000	0.000
180	B	191	VAL	0	-0.038	-0.036	38.239	-0.237	-0.237	0.000	0.000	0.000	0.000
181	B	192	ASP	-1	-0.884	-0.929	37.835	-7.715	-7.715	0.000	0.000	0.000	0.000
182	B	193	ASP	-1	-0.868	-0.927	37.211	-7.920	-7.920	0.000	0.000	0.000	0.000
183	B	194	LEU	0	-0.084	-0.049	33.787	-0.303	-0.303	0.000	0.000	0.000	0.000
184	B	195	GLN	0	-0.061	-0.027	32.581	-0.380	-0.380	0.000	0.000	0.000	0.000
185	B	196	GLU	-1	-0.825	-0.908	31.401	-9.127	-9.127	0.000	0.000	0.000	0.000
186	B	197	LEU	0	-0.027	-0.004	30.227	-0.316	-0.316	0.000	0.000	0.000	0.000
187	B	198	VAL	0	-0.006	-0.022	28.106	-0.363	-0.363	0.000	0.000	0.000	0.000
188	B	199	SER	0	-0.068	-0.017	26.717	-0.527	-0.527	0.000	0.000	0.000	0.000
189	B	200	LYS	1	0.816	0.891	25.925	9.046	9.046	0.000	0.000	0.000	0.000
190	B	201	ASP	-1	-0.718	-0.786	23.731	-12.748	-12.748	0.000	0.000	0.000	0.000
191	B	202	PRO	0	-0.007	-0.009	21.320	0.062	0.062	0.000	0.000	0.000	0.000
192	B	203	SER	0	-0.044	-0.049	21.010	-0.329	-0.329	0.000	0.000	0.000	0.000
193	B	204	ILE	0	-0.027	0.005	22.136	-0.047	-0.047	0.000	0.000	0.000	0.000
194	B	205	LYS	1	0.859	0.913	22.156	12.598	12.598	0.000	0.000	0.000	0.000
195	B	206	LEU	0	-0.014	0.008	25.649	0.156	0.156	0.000	0.000	0.000	0.000
196	B	207	ILE	0	0.019	0.022	29.007	0.055	0.055	0.000	0.000	0.000	0.000
197	B	208	VAL	0	0.012	0.005	32.523	0.093	0.093	0.000	0.000	0.000	0.000
198	B	209	VAL	0	0.033	0.020	35.285	0.107	0.107	0.000	0.000	0.000	0.000
199	B	210	ASP	-1	-0.752	-0.841	38.975	-7.558	-7.558	0.000	0.000	0.000	0.000
200	B	211	SER	0	-0.072	-0.057	41.142	0.119	0.119	0.000	0.000	0.000	0.000
201	B	212	VAL	0	0.060	0.039	42.404	0.150	0.150	0.000	0.000	0.000	0.000
202	B	213	THR	0	-0.049	-0.055	44.328	0.169	0.169	0.000	0.000	0.000	0.000
203	B	214	SER	0	-0.080	-0.057	47.629	0.212	0.212	0.000	0.000	0.000	0.000
204	B	215	HIS	0	0.066	0.018	47.206	0.266	0.266	0.000	0.000	0.000	0.000
205	B	216	PHE	0	0.016	0.005	46.485	0.163	0.163	0.000	0.000	0.000	0.000
206	B	217	ARG	1	0.773	0.860	49.428	6.413	6.413	0.000	0.000	0.000	0.000
207	B	218	ALA	0	0.001	0.001	53.608	0.126	0.126	0.000	0.000	0.000	0.000
208	B	219	GLU	-1	-0.747	-0.833	52.599	-5.938	-5.938	0.000	0.000	0.000	0.000
209	B	220	TYR	0	0.004	0.023	53.140	0.105	0.105	0.000	0.000	0.000	0.000
210	B	221	PRO	0	0.084	0.063	57.412	-0.045	-0.045	0.000	0.000	0.000	0.000
211	B	222	GLY	0	0.092	0.036	59.282	0.073	0.073	0.000	0.000	0.000	0.000
212	B	223	ARG	1	0.923	0.948	60.717	4.903	4.903	0.000	0.000	0.000	0.000
213	B	224	GLU	-1	-0.916	-0.951	61.808	-4.963	-4.963	0.000	0.000	0.000	0.000
214	B	225	ASN	0	-0.015	-0.012	59.231	-0.007	-0.007	0.000	0.000	0.000	0.000
215	B	226	LEU	0	-0.043	-0.016	56.066	-0.105	-0.105	0.000	0.000	0.000	0.000
216	B	227	ALA	0	0.025	0.012	56.345	-0.108	-0.108	0.000	0.000	0.000	0.000
217	B	228	VAL	0	0.057	0.014	55.701	-0.113	-0.113	0.000	0.000	0.000	0.000
218	B	229	ARG	1	0.844	0.923	52.804	5.571	5.571	0.000	0.000	0.000	0.000
219	B	230	GLN	0	0.014	-0.003	50.395	-0.151	-0.151	0.000	0.000	0.000	0.000
220	B	231	GLN	0	0.028	0.024	50.789	-0.218	-0.218	0.000	0.000	0.000	0.000
221	B	232	LYS	1	0.892	0.954	50.189	5.775	5.775	0.000	0.000	0.000	0.000
222	B	233	LEU	0	0.024	0.024	46.427	-0.125	-0.125	0.000	0.000	0.000	0.000
223	B	234	ASN	0	0.012	-0.010	46.133	-0.265	-0.265	0.000	0.000	0.000	0.000
224	B	235	LYS	1	0.896	0.957	45.279	6.218	6.218	0.000	0.000	0.000	0.000
225	B	236	HIS	0	0.033	0.018	42.609	-0.186	-0.186	0.000	0.000	0.000	0.000
226	B	237	LEU	0	0.006	-0.016	41.748	-0.184	-0.184	0.000	0.000	0.000	0.000
227	B	238	HIS	0	-0.009	0.010	40.524	-0.183	-0.183	0.000	0.000	0.000	0.000
228	B	239	GLN	0	-0.026	-0.012	38.896	-0.053	-0.053	0.000	0.000	0.000	0.000
229	B	240	LEU	0	0.000	0.001	37.103	-0.236	-0.236	0.000	0.000	0.000	0.000
230	B	241	THR	0	0.039	0.004	35.693	-0.266	-0.266	0.000	0.000	0.000	0.000
231	B	242	ARG	1	0.891	0.947	35.017	8.153	8.153	0.000	0.000	0.000	0.000
232	B	243	LEU	0	0.009	0.019	32.127	-0.245	-0.245	0.000	0.000	0.000	0.000
233	B	244	ALA	0	0.010	0.005	31.322	-0.350	-0.350	0.000	0.000	0.000	0.000
234	B	245	GLU	-1	-0.887	-0.950	30.166	-8.898	-8.898	0.000	0.000	0.000	0.000
235	B	246	VAL	0	-0.109	-0.051	30.261	-0.220	-0.220	0.000	0.000	0.000	0.000
236	B	247	TYR	0	0.003	-0.007	27.650	-0.185	-0.185	0.000	0.000	0.000	0.000
237	B	248	ASP	-1	-0.888	-0.911	23.285	-12.950	-12.950	0.000	0.000	0.000	0.000
238	B	249	ILE	0	0.018	0.019	25.720	-0.443	-0.443	0.000	0.000	0.000	0.000
239	B	250	ALA	0	0.035	0.035	28.227	0.267	0.267	0.000	0.000	0.000	0.000
240	B	251	VAL	0	-0.001	-0.004	30.090	0.039	0.039	0.000	0.000	0.000	0.000
241	B	252	ILE	0	0.014	0.013	33.099	0.127	0.127	0.000	0.000	0.000	0.000
242	B	253	ILE	0	0.003	0.003	35.713	0.118	0.118	0.000	0.000	0.000	0.000
243	B	254	THR	0	0.037	-0.014	39.422	0.098	0.098	0.000	0.000	0.000	0.000
244	B	255	ASN	0	-0.042	-0.022	41.908	0.200	0.200	0.000	0.000	0.000	0.000
245	B	256	GLN	0	0.080	0.039	45.710	-0.124	-0.124	0.000	0.000	0.000	0.000
246	B	257	VAL	0	-0.006	-0.009	48.265	0.096	0.096	0.000	0.000	0.000	0.000
247	B	281	PRO	0	-0.036	-0.048	40.974	0.018	0.018	0.000	0.000	0.000	0.000
248	B	282	GLY	0	0.015	0.007	38.033	-0.167	-0.167	0.000	0.000	0.000	0.000
249	B	283	ILE	0	0.027	0.046	34.836	0.056	0.056	0.000	0.000	0.000	0.000
250	B	284	ARG	1	0.854	0.927	39.169	6.898	6.898	0.000	0.000	0.000	0.000
251	B	285	ILE	0	0.034	0.023	37.696	0.066	0.066	0.000	0.000	0.000	0.000
252	B	286	GLN	0	-0.001	0.017	42.041	0.089	0.089	0.000	0.000	0.000	0.000
253	B	287	LEU	0	-0.002	0.008	40.539	-0.070	-0.070	0.000	0.000	0.000	0.000
254	B	288	LYS	1	0.885	0.929	44.680	6.613	6.613	0.000	0.000	0.000	0.000
255	B	289	LYS	1	0.877	0.927	46.819	6.192	6.192	0.000	0.000	0.000	0.000
256	B	290	SER	0	0.019	0.019	47.068	0.106	0.106	0.000	0.000	0.000	0.000
257	B	291	ARG	1	0.848	0.899	47.480	6.700	6.700	0.000	0.000	0.000	0.000
258	B	292	GLY	0	0.042	0.022	47.875	-0.127	-0.127	0.000	0.000	0.000	0.000
259	B	293	ASN	0	-0.026	-0.018	41.898	0.131	0.131	0.000	0.000	0.000	0.000
260	B	294	ARG	1	0.881	0.916	43.435	7.023	7.023	0.000	0.000	0.000	0.000
261	B	295	ARG	1	0.754	0.879	42.391	7.233	7.233	0.000	0.000	0.000	0.000
262	B	296	ILE	0	0.022	0.006	43.238	-0.112	-0.112	0.000	0.000	0.000	0.000
263	B	297	ALA	0	-0.006	-0.008	40.499	0.074	0.074	0.000	0.000	0.000	0.000
264	B	298	ARG	1	0.771	0.850	42.398	6.780	6.780	0.000	0.000	0.000	0.000
265	B	299	VAL	0	0.018	0.013	39.726	0.021	0.021	0.000	0.000	0.000	0.000
266	B	300	VAL	0	-0.094	-0.048	42.480	0.192	0.192	0.000	0.000	0.000	0.000
267	B	301	ASP	-1	-0.933	-0.978	43.279	-6.973	-6.973	0.000	0.000	0.000	0.000
268	B	302	ALA	0	0.083	0.026	38.536	-0.154	-0.154	0.000	0.000	0.000	0.000
269	B	303	PRO	0	-0.021	0.002	40.272	-0.058	-0.058	0.000	0.000	0.000	0.000
270	B	304	HIS	0	-0.002	0.006	33.622	0.256	0.256	0.000	0.000	0.000	0.000
271	B	305	LEU	0	-0.040	-0.007	34.365	-0.211	-0.211	0.000	0.000	0.000	0.000
272	B	306	PRO	0	-0.013	-0.008	36.835	0.218	0.218	0.000	0.000	0.000	0.000
273	B	307	GLU	-1	-0.813	-0.880	40.005	-6.992	-6.992	0.000	0.000	0.000	0.000
274	B	308	GLY	0	0.021	0.004	42.690	0.001	0.001	0.000	0.000	0.000	0.000
275	B	309	GLU	-1	-0.894	-0.946	43.139	-6.702	-6.702	0.000	0.000	0.000	0.000
276	B	310	VAL	0	0.004	0.009	38.177	-0.034	-0.034	0.000	0.000	0.000	0.000
277	B	311	VAL	0	-0.034	-0.012	40.997	0.146	0.146	0.000	0.000	0.000	0.000
278	B	312	PHE	0	0.014	0.010	37.825	-0.169	-0.169	0.000	0.000	0.000	0.000
279	B	313	ALA	0	0.009	-0.012	38.719	0.291	0.291	0.000	0.000	0.000	0.000
280	B	314	LEU	0	-0.079	-0.019	38.627	-0.221	-0.221	0.000	0.000	0.000	0.000
281	B	315	THR	0	-0.007	-0.022	37.024	0.212	0.212	0.000	0.000	0.000	0.000
282	B	316	GLU	-1	-0.921	-0.963	38.583	-7.674	-7.674	0.000	0.000	0.000	0.000
283	B	317	GLU	-1	-0.885	-0.938	33.457	-8.779	-8.779	0.000	0.000	0.000	0.000
284	B	318	GLY	0	-0.013	-0.011	33.633	-0.333	-0.333	0.000	0.000	0.000	0.000
285	B	319	ILE	0	-0.088	-0.037	34.040	0.274	0.274	0.000	0.000	0.000	0.000
286	B	320	ARG	1	0.922	0.964	31.336	9.445	9.445	0.000	0.000	0.000	0.000
287	B	321	ASP	-1	-0.724	-0.835	33.758	-9.130	-9.130	0.000	0.000	0.000	0.000
288	B	322	ALA	0	-0.056	-0.033	36.729	0.070	0.070	0.000	0.000	0.000	0.000
289	B	323	GLU	-1	-0.874	-0.922	38.879	-8.302	-8.302	0.000	0.000	0.000	0.000
290	B	324	GLU	-1	-0.782	-0.837	40.613	-6.631	-6.631	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:LYS)