FMO DATABASE

FMODB ID: 2N82R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3730568.414215
FMO2-HF: Nuclear repulsion	3619297.986224
FMO2-HF: Total energy	-111270.427991
FMO2-MP2: Total energy	-111599.974239

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.
-96.899	-134.214	63.243	-15.627	-10.301	-0.062

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 : 0.994 / q_NPA : 0.966

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	0.050	0.013	3.435	-0.343	2.111	-0.011	-1.390	-1.053	0.000
4	B	15	ASN	0	-0.047	-0.030	5.546	3.468	3.468	0.000	0.000	0.000	0.000
5	B	16	ASP	-1	-0.741	-0.798	1.659	-51.630	-91.650	60.683	-13.755	-6.908	-0.061
6	B	17	LEU	0	-0.043	0.002	4.460	2.821	2.974	-0.001	-0.016	-0.136	0.000
7	B	18	PRO	0	-0.001	-0.008	6.631	0.830	0.830	0.000	0.000	0.000	0.000
8	B	19	GLY	0	-0.028	0.000	9.911	0.912	0.912	0.000	0.000	0.000	0.000
9	B	20	ILE	0	-0.024	0.009	8.780	1.403	1.403	0.000	0.000	0.000	0.000
10	B	21	SER	0	0.041	0.021	11.953	-0.015	-0.015	0.000	0.000	0.000	0.000
11	B	22	GLN	0	0.071	0.030	13.447	-0.199	-0.199	0.000	0.000	0.000	0.000
12	B	23	THR	0	0.046	0.020	14.816	0.105	0.105	0.000	0.000	0.000	0.000
13	B	24	VAL	0	-0.012	-0.010	13.213	0.384	0.384	0.000	0.000	0.000	0.000
14	B	25	ILE	0	-0.025	-0.015	10.209	-0.201	-0.201	0.000	0.000	0.000	0.000
15	B	26	ASN	0	-0.041	-0.045	12.694	0.204	0.204	0.000	0.000	0.000	0.000
16	B	27	LYS	1	0.874	0.957	15.787	13.168	13.168	0.000	0.000	0.000	0.000
17	B	28	LEU	0	0.003	0.007	10.851	0.172	0.172	0.000	0.000	0.000	0.000
18	B	29	ILE	0	0.114	0.043	11.751	0.034	0.034	0.000	0.000	0.000	0.000
19	B	30	GLU	-1	-0.999	-0.979	14.483	-14.315	-14.315	0.000	0.000	0.000	0.000
20	B	31	ALA	0	-0.082	-0.039	16.843	0.778	0.778	0.000	0.000	0.000	0.000
21	B	32	GLY	0	-0.060	-0.019	16.800	0.526	0.526	0.000	0.000	0.000	0.000
22	B	33	TYR	0	-0.036	-0.029	12.868	-0.224	-0.224	0.000	0.000	0.000	0.000
23	B	34	SER	0	0.010	-0.003	11.125	-0.516	-0.516	0.000	0.000	0.000	0.000
24	B	35	SER	0	0.016	0.021	7.338	-1.781	-1.781	0.000	0.000	0.000	0.000
25	B	36	LEU	0	0.059	0.044	2.189	2.995	2.738	2.573	-0.421	-1.895	-0.001
26	B	37	GLU	-1	-0.842	-0.932	5.247	-32.087	-32.087	0.000	0.000	0.000	0.000
27	B	38	THR	0	-0.009	-0.021	8.410	2.304	2.304	0.000	0.000	0.000	0.000
28	B	39	LEU	0	0.001	0.003	8.039	1.432	1.432	0.000	0.000	0.000	0.000
29	B	40	ALA	0	-0.002	-0.010	9.569	1.549	1.549	0.000	0.000	0.000	0.000
30	B	41	VAL	0	-0.093	-0.032	11.227	1.557	1.557	0.000	0.000	0.000	0.000
31	B	42	ALA	0	0.085	0.053	13.675	0.417	0.417	0.000	0.000	0.000	0.000
32	B	43	SER	0	-0.019	-0.011	16.020	0.366	0.366	0.000	0.000	0.000	0.000
33	B	44	PRO	0	0.034	0.015	18.574	-0.096	-0.096	0.000	0.000	0.000	0.000
34	B	45	GLN	0	-0.037	-0.030	19.508	0.157	0.157	0.000	0.000	0.000	0.000
35	B	46	ASP	-1	-0.850	-0.944	21.080	-12.257	-12.257	0.000	0.000	0.000	0.000
36	B	47	LEU	0	0.044	0.040	14.572	-0.023	-0.023	0.000	0.000	0.000	0.000
37	B	48	SER	0	-0.062	-0.037	18.859	-0.050	-0.050	0.000	0.000	0.000	0.000
38	B	49	VAL	0	-0.028	-0.012	20.857	0.068	0.068	0.000	0.000	0.000	0.000
39	B	50	ALA	0	-0.043	-0.009	20.032	0.100	0.100	0.000	0.000	0.000	0.000
40	B	51	ALA	0	0.049	0.032	17.703	-0.469	-0.469	0.000	0.000	0.000	0.000
41	B	52	GLY	0	0.001	0.005	19.687	-0.076	-0.076	0.000	0.000	0.000	0.000
42	B	53	ILE	0	-0.059	-0.027	16.166	0.181	0.181	0.000	0.000	0.000	0.000
43	B	54	PRO	0	0.023	0.004	20.208	0.277	0.277	0.000	0.000	0.000	0.000
44	B	55	LEU	0	0.131	0.051	20.032	-0.485	-0.485	0.000	0.000	0.000	0.000
45	B	56	SER	0	-0.045	-0.021	19.894	-0.490	-0.490	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.019	0.009	16.067	-0.345	-0.345	0.000	0.000	0.000	0.000
47	B	58	ALA	0	0.060	0.040	15.695	-0.803	-0.803	0.000	0.000	0.000	0.000
48	B	59	GLN	0	-0.017	-0.029	15.375	-0.936	-0.936	0.000	0.000	0.000	0.000
49	B	60	LYS	1	0.860	0.925	13.825	14.383	14.383	0.000	0.000	0.000	0.000
50	B	61	ILE	0	0.063	0.026	10.213	-0.567	-0.567	0.000	0.000	0.000	0.000
51	B	62	ILE	0	-0.004	0.013	10.503	-1.177	-1.177	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.814	0.917	11.542	15.861	15.861	0.000	0.000	0.000	0.000
53	B	64	GLU	-1	-0.835	-0.940	8.854	-19.335	-19.335	0.000	0.000	0.000	0.000
54	B	65	ALA	0	-0.008	0.009	6.856	-1.260	-1.260	0.000	0.000	0.000	0.000
55	B	66	ARG	1	0.830	0.915	7.577	15.383	15.383	0.000	0.000	0.000	0.000
56	B	67	ASP	-1	-0.858	-0.934	9.818	-17.933	-17.933	0.000	0.000	0.000	0.000
57	B	68	ALA	0	-0.039	-0.016	4.362	-0.470	-0.378	-0.001	-0.019	-0.072	0.000
58	B	69	LEU	0	-0.034	-0.010	4.106	-1.798	-1.535	0.000	-0.026	-0.237	0.000
59	B	70	ASP	-1	-0.806	-0.869	6.823	-19.016	-19.016	0.000	0.000	0.000	0.000
60	B	71	ILE	0	-0.045	-0.016	10.179	1.277	1.277	0.000	0.000	0.000	0.000
61	B	72	ARG	1	0.824	0.878	12.337	17.364	17.364	0.000	0.000	0.000	0.000
62	B	73	PHE	0	-0.022	-0.012	15.582	0.051	0.051	0.000	0.000	0.000	0.000
63	B	74	LYS	1	0.848	0.944	13.298	17.930	17.930	0.000	0.000	0.000	0.000
64	B	75	THR	0	0.015	0.005	19.712	0.659	0.659	0.000	0.000	0.000	0.000
65	B	76	ALA	0	0.061	0.006	21.957	-0.406	-0.406	0.000	0.000	0.000	0.000
66	B	77	LEU	0	-0.013	-0.007	24.028	-0.070	-0.070	0.000	0.000	0.000	0.000
67	B	78	GLU	-1	-0.826	-0.933	18.334	-14.307	-14.307	0.000	0.000	0.000	0.000
68	B	79	VAL	0	0.036	0.032	19.396	-0.490	-0.490	0.000	0.000	0.000	0.000
69	B	80	LYS	1	0.952	0.968	20.473	10.401	10.401	0.000	0.000	0.000	0.000
70	B	81	LYS	1	0.920	0.944	20.675	12.141	12.141	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.904	-0.941	15.296	-17.387	-17.387	0.000	0.000	0.000	0.000
72	B	83	ARG	1	0.914	0.955	18.081	13.969	13.969	0.000	0.000	0.000	0.000
73	B	84	MET	0	-0.056	-0.029	20.509	0.343	0.343	0.000	0.000	0.000	0.000
74	B	85	ASN	0	0.020	0.020	18.530	0.992	0.992	0.000	0.000	0.000	0.000
75	B	86	VAL	0	0.053	0.019	22.108	-0.025	-0.025	0.000	0.000	0.000	0.000
76	B	87	LYS	1	0.804	0.920	20.148	13.544	13.544	0.000	0.000	0.000	0.000
77	B	88	LYS	1	0.870	0.930	23.540	11.427	11.427	0.000	0.000	0.000	0.000
78	B	89	ILE	0	-0.017	0.005	24.092	-0.492	-0.492	0.000	0.000	0.000	0.000
79	B	90	SER	0	-0.012	-0.019	25.437	0.537	0.537	0.000	0.000	0.000	0.000
80	B	91	THR	0	-0.013	-0.027	27.321	0.098	0.098	0.000	0.000	0.000	0.000
81	B	92	GLY	0	-0.027	-0.016	29.171	0.242	0.242	0.000	0.000	0.000	0.000
82	B	93	SER	0	-0.108	-0.061	30.142	0.132	0.132	0.000	0.000	0.000	0.000
83	B	94	GLN	0	0.053	0.015	29.551	-0.246	-0.246	0.000	0.000	0.000	0.000
84	B	95	ALA	0	-0.005	-0.012	31.769	0.000	0.000	0.000	0.000	0.000	0.000
85	B	96	LEU	0	-0.034	-0.020	34.200	0.185	0.185	0.000	0.000	0.000	0.000
86	B	97	ASP	-1	-0.686	-0.832	28.908	-10.671	-10.671	0.000	0.000	0.000	0.000
87	B	98	GLY	0	-0.017	-0.002	31.804	-0.072	-0.072	0.000	0.000	0.000	0.000
88	B	99	LEU	0	-0.067	-0.024	33.450	0.087	0.087	0.000	0.000	0.000	0.000
89	B	100	LEU	0	-0.032	-0.016	32.577	0.159	0.159	0.000	0.000	0.000	0.000
90	B	101	ALA	0	-0.008	0.000	32.054	-0.176	-0.176	0.000	0.000	0.000	0.000
91	B	102	GLY	0	-0.036	-0.028	28.244	-0.349	-0.349	0.000	0.000	0.000	0.000
92	B	103	GLY	0	0.011	0.009	27.873	-0.318	-0.318	0.000	0.000	0.000	0.000
93	B	104	ILE	0	-0.036	-0.020	29.467	0.256	0.256	0.000	0.000	0.000	0.000
94	B	105	GLU	-1	-0.899	-0.956	28.048	-10.747	-10.747	0.000	0.000	0.000	0.000
95	B	106	THR	0	-0.049	-0.048	24.957	0.270	0.270	0.000	0.000	0.000	0.000
96	B	107	ARG	1	0.883	0.940	24.336	11.627	11.627	0.000	0.000	0.000	0.000
97	B	108	THR	0	0.003	0.015	30.228	0.370	0.370	0.000	0.000	0.000	0.000
98	B	109	MET	0	0.009	0.015	33.042	-0.108	-0.108	0.000	0.000	0.000	0.000
99	B	110	THR	0	-0.017	-0.010	34.325	0.104	0.104	0.000	0.000	0.000	0.000
100	B	111	GLU	-1	-0.796	-0.878	36.701	-7.156	-7.156	0.000	0.000	0.000	0.000
101	B	112	PHE	0	0.033	0.021	35.447	0.074	0.074	0.000	0.000	0.000	0.000
102	B	113	PHE	0	-0.043	-0.037	40.874	0.138	0.138	0.000	0.000	0.000	0.000
103	B	114	GLY	0	0.065	0.028	44.565	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	115	GLU	-1	-0.939	-0.952	46.961	-6.110	-6.110	0.000	0.000	0.000	0.000
105	B	116	PHE	0	0.065	0.031	47.006	-0.176	-0.176	0.000	0.000	0.000	0.000
106	B	117	GLY	0	-0.012	-0.016	45.349	0.074	0.074	0.000	0.000	0.000	0.000
107	B	118	SER	0	-0.052	-0.046	44.987	-0.137	-0.137	0.000	0.000	0.000	0.000
108	B	119	GLY	0	0.082	0.024	41.006	-0.079	-0.079	0.000	0.000	0.000	0.000
109	B	120	LYS	1	0.923	0.983	39.456	6.957	6.957	0.000	0.000	0.000	0.000
110	B	121	THR	0	0.019	0.003	38.945	-0.112	-0.112	0.000	0.000	0.000	0.000
111	B	122	GLN	0	-0.015	-0.010	37.850	-0.290	-0.290	0.000	0.000	0.000	0.000
112	B	123	LEU	0	0.073	0.033	34.301	-0.241	-0.241	0.000	0.000	0.000	0.000
113	B	124	CYS	0	-0.024	0.013	33.790	-0.290	-0.290	0.000	0.000	0.000	0.000
114	B	125	HIS	0	-0.015	0.003	33.406	-0.132	-0.132	0.000	0.000	0.000	0.000
115	B	126	GLN	0	0.091	0.023	29.280	0.055	0.055	0.000	0.000	0.000	0.000
116	B	127	LEU	0	0.000	-0.002	29.234	-0.402	-0.402	0.000	0.000	0.000	0.000
117	B	128	SER	0	-0.027	-0.023	28.319	-0.362	-0.362	0.000	0.000	0.000	0.000
118	B	129	VAL	0	0.001	0.015	26.690	-0.272	-0.272	0.000	0.000	0.000	0.000
119	B	130	ASN	0	0.004	-0.036	25.319	-0.546	-0.546	0.000	0.000	0.000	0.000
120	B	131	VAL	0	0.005	0.011	23.752	-0.581	-0.581	0.000	0.000	0.000	0.000
121	B	132	GLN	0	0.002	-0.005	21.837	-0.972	-0.972	0.000	0.000	0.000	0.000
122	B	133	LEU	0	-0.044	-0.001	20.094	-0.834	-0.834	0.000	0.000	0.000	0.000
123	B	134	PRO	0	0.006	0.016	15.482	0.200	0.200	0.000	0.000	0.000	0.000
124	B	135	PRO	0	0.066	0.016	15.340	0.720	0.720	0.000	0.000	0.000	0.000
125	B	136	GLU	-1	-0.921	-0.951	14.436	-19.840	-19.840	0.000	0.000	0.000	0.000
126	B	137	LYS	1	0.848	0.915	17.711	16.337	16.337	0.000	0.000	0.000	0.000
127	B	138	GLY	0	0.024	0.020	20.496	0.707	0.707	0.000	0.000	0.000	0.000
128	B	139	GLY	0	-0.003	0.011	20.798	0.717	0.717	0.000	0.000	0.000	0.000
129	B	140	LEU	0	-0.051	-0.041	19.587	-0.309	-0.309	0.000	0.000	0.000	0.000
130	B	141	SER	0	-0.054	-0.020	16.535	-0.928	-0.928	0.000	0.000	0.000	0.000
131	B	142	GLY	0	0.022	0.013	18.739	-0.311	-0.311	0.000	0.000	0.000	0.000
132	B	143	LYS	1	0.876	0.942	21.803	13.224	13.224	0.000	0.000	0.000	0.000
133	B	144	ALA	0	-0.004	0.001	25.010	0.073	0.073	0.000	0.000	0.000	0.000
134	B	145	VAL	0	0.020	0.020	28.573	0.079	0.079	0.000	0.000	0.000	0.000
135	B	146	TYR	0	-0.019	-0.034	31.915	0.121	0.121	0.000	0.000	0.000	0.000
136	B	147	ILE	0	0.020	0.000	34.941	0.163	0.163	0.000	0.000	0.000	0.000
137	B	148	ASP	-1	-0.759	-0.869	38.362	-7.475	-7.475	0.000	0.000	0.000	0.000
138	B	149	THR	0	0.013	0.001	41.160	0.164	0.164	0.000	0.000	0.000	0.000
139	B	150	GLU	-1	-0.931	-0.973	44.721	-6.558	-6.558	0.000	0.000	0.000	0.000
140	B	151	GLY	0	-0.045	-0.009	44.276	0.127	0.127	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.061	-0.033	43.269	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	153	PHE	0	-0.022	-0.013	34.374	-0.076	-0.076	0.000	0.000	0.000	0.000
143	B	154	ARG	1	0.855	0.923	38.807	7.585	7.585	0.000	0.000	0.000	0.000
144	B	155	TRP	0	0.081	0.034	35.628	-0.221	-0.221	0.000	0.000	0.000	0.000
145	B	156	GLU	-1	-0.808	-0.920	35.415	-8.059	-8.059	0.000	0.000	0.000	0.000
146	B	157	ARG	1	0.882	0.940	36.006	7.978	7.978	0.000	0.000	0.000	0.000
147	B	158	ILE	0	-0.011	0.003	30.882	-0.158	-0.158	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.860	-0.936	31.609	-9.598	-9.598	0.000	0.000	0.000	0.000
149	B	160	ASN	0	-0.002	-0.005	32.016	-0.300	-0.300	0.000	0.000	0.000	0.000
150	B	161	MET	0	-0.065	-0.020	30.905	-0.154	-0.154	0.000	0.000	0.000	0.000
151	B	162	ALA	0	0.022	0.014	27.627	-0.305	-0.305	0.000	0.000	0.000	0.000
152	B	163	LYS	1	0.968	0.981	27.516	9.055	9.055	0.000	0.000	0.000	0.000
153	B	164	ALA	0	-0.024	0.004	28.989	-0.228	-0.228	0.000	0.000	0.000	0.000
154	B	165	LEU	0	-0.087	-0.032	24.922	-0.144	-0.144	0.000	0.000	0.000	0.000
155	B	166	GLY	0	-0.029	-0.011	24.304	-0.585	-0.585	0.000	0.000	0.000	0.000
156	B	167	LEU	0	-0.081	-0.041	21.987	-0.603	-0.603	0.000	0.000	0.000	0.000
157	B	168	ASP	-1	-0.868	-0.936	23.129	-12.145	-12.145	0.000	0.000	0.000	0.000
158	B	169	ILE	0	0.000	-0.025	24.867	-0.053	-0.053	0.000	0.000	0.000	0.000
159	B	170	ASP	-1	-0.819	-0.912	27.702	-10.362	-10.362	0.000	0.000	0.000	0.000
160	B	171	ASN	0	-0.061	-0.024	20.901	0.116	0.116	0.000	0.000	0.000	0.000
161	B	172	VAL	0	-0.028	-0.012	24.982	0.004	0.004	0.000	0.000	0.000	0.000
162	B	173	MET	0	-0.042	-0.022	26.262	0.245	0.245	0.000	0.000	0.000	0.000
163	B	174	ASN	0	-0.012	0.014	25.720	0.646	0.646	0.000	0.000	0.000	0.000
164	B	175	ASN	0	-0.071	-0.032	22.355	-0.046	-0.046	0.000	0.000	0.000	0.000
165	B	176	ILE	0	-0.037	-0.019	26.352	-0.036	-0.036	0.000	0.000	0.000	0.000
166	B	177	TYR	0	-0.037	-0.018	27.111	0.351	0.351	0.000	0.000	0.000	0.000
167	B	178	TYR	0	-0.035	-0.043	32.019	0.156	0.156	0.000	0.000	0.000	0.000
168	B	179	ILE	0	0.011	0.008	35.610	0.086	0.086	0.000	0.000	0.000	0.000
169	B	180	ARG	1	0.875	0.958	39.050	6.883	6.883	0.000	0.000	0.000	0.000
170	B	181	ALA	0	0.003	-0.004	42.434	0.071	0.071	0.000	0.000	0.000	0.000
171	B	182	ILE	0	-0.014	-0.019	44.231	0.111	0.111	0.000	0.000	0.000	0.000
172	B	183	ASN	0	0.020	0.014	47.894	0.020	0.020	0.000	0.000	0.000	0.000
173	B	184	THR	0	-0.067	-0.071	47.848	-0.163	-0.163	0.000	0.000	0.000	0.000
174	B	185	ASP	-1	-0.896	-0.934	47.654	-6.300	-6.300	0.000	0.000	0.000	0.000
175	B	186	HIS	0	0.000	0.009	43.401	-0.056	-0.056	0.000	0.000	0.000	0.000
176	B	187	GLN	0	-0.006	-0.026	43.329	-0.088	-0.088	0.000	0.000	0.000	0.000
177	B	188	ILE	0	-0.060	-0.034	42.777	-0.180	-0.180	0.000	0.000	0.000	0.000
178	B	189	ALA	0	0.034	0.019	42.957	-0.116	-0.116	0.000	0.000	0.000	0.000
179	B	190	ILE	0	0.011	0.010	38.624	-0.174	-0.174	0.000	0.000	0.000	0.000
180	B	191	VAL	0	-0.047	-0.033	38.296	-0.243	-0.243	0.000	0.000	0.000	0.000
181	B	192	ASP	-1	-0.917	-0.959	37.960	-7.825	-7.825	0.000	0.000	0.000	0.000
182	B	193	ASP	-1	-0.881	-0.941	37.330	-8.009	-8.009	0.000	0.000	0.000	0.000
183	B	194	LEU	0	-0.077	-0.043	33.638	-0.312	-0.312	0.000	0.000	0.000	0.000
184	B	195	GLN	0	-0.059	-0.017	32.586	-0.428	-0.428	0.000	0.000	0.000	0.000
185	B	196	GLU	-1	-0.883	-0.943	31.399	-9.196	-9.196	0.000	0.000	0.000	0.000
186	B	197	LEU	0	-0.033	-0.007	30.364	-0.327	-0.327	0.000	0.000	0.000	0.000
187	B	198	VAL	0	-0.024	-0.028	28.203	-0.378	-0.378	0.000	0.000	0.000	0.000
188	B	199	SER	0	-0.054	-0.014	26.714	-0.553	-0.553	0.000	0.000	0.000	0.000
189	B	200	LYS	1	0.882	0.931	25.923	9.314	9.314	0.000	0.000	0.000	0.000
190	B	201	ASP	-1	-0.740	-0.827	23.755	-13.136	-13.136	0.000	0.000	0.000	0.000
191	B	202	PRO	0	0.001	-0.008	21.322	0.088	0.088	0.000	0.000	0.000	0.000
192	B	203	SER	0	-0.066	-0.049	21.007	-0.382	-0.382	0.000	0.000	0.000	0.000
193	B	204	ILE	0	-0.031	0.004	22.068	-0.059	-0.059	0.000	0.000	0.000	0.000
194	B	205	LYS	1	0.861	0.910	22.164	13.046	13.046	0.000	0.000	0.000	0.000
195	B	206	LEU	0	-0.005	0.006	25.490	0.173	0.173	0.000	0.000	0.000	0.000
196	B	207	ILE	0	0.027	0.029	28.879	0.043	0.043	0.000	0.000	0.000	0.000
197	B	208	VAL	0	0.010	0.000	32.400	0.099	0.099	0.000	0.000	0.000	0.000
198	B	209	VAL	0	0.009	0.009	35.158	0.095	0.095	0.000	0.000	0.000	0.000
199	B	210	ASP	-1	-0.839	-0.925	38.876	-7.555	-7.555	0.000	0.000	0.000	0.000
200	B	211	SER	0	-0.057	-0.035	40.916	0.141	0.141	0.000	0.000	0.000	0.000
201	B	212	VAL	0	0.036	0.026	42.257	0.151	0.151	0.000	0.000	0.000	0.000
202	B	213	THR	0	-0.066	-0.050	44.201	0.176	0.176	0.000	0.000	0.000	0.000
203	B	214	SER	0	-0.025	-0.002	47.513	0.214	0.214	0.000	0.000	0.000	0.000
204	B	215	HIS	0	0.059	0.010	47.102	0.261	0.261	0.000	0.000	0.000	0.000
205	B	216	PHE	0	0.026	0.007	46.486	0.166	0.166	0.000	0.000	0.000	0.000
206	B	217	ARG	1	0.805	0.890	49.648	6.476	6.476	0.000	0.000	0.000	0.000
207	B	218	ALA	0	0.006	0.006	53.503	0.129	0.129	0.000	0.000	0.000	0.000
208	B	219	GLU	-1	-0.738	-0.848	52.230	-6.026	-6.026	0.000	0.000	0.000	0.000
209	B	220	TYR	0	-0.022	0.009	53.329	0.121	0.121	0.000	0.000	0.000	0.000
210	B	221	PRO	0	0.063	0.043	57.252	-0.036	-0.036	0.000	0.000	0.000	0.000
211	B	222	GLY	0	0.101	0.039	59.139	0.073	0.073	0.000	0.000	0.000	0.000
212	B	223	ARG	1	0.917	0.940	60.530	4.968	4.968	0.000	0.000	0.000	0.000
213	B	224	GLU	-1	-0.919	-0.957	61.606	-5.033	-5.033	0.000	0.000	0.000	0.000
214	B	225	ASN	0	0.000	0.006	58.944	-0.016	-0.016	0.000	0.000	0.000	0.000
215	B	226	LEU	0	-0.054	-0.019	56.084	-0.104	-0.104	0.000	0.000	0.000	0.000
216	B	227	ALA	0	0.029	0.016	56.178	-0.109	-0.109	0.000	0.000	0.000	0.000
217	B	228	VAL	0	0.063	0.017	55.645	-0.117	-0.117	0.000	0.000	0.000	0.000
218	B	229	ARG	1	0.848	0.927	52.640	5.614	5.614	0.000	0.000	0.000	0.000
219	B	230	GLN	0	0.002	-0.013	50.580	-0.152	-0.152	0.000	0.000	0.000	0.000
220	B	231	GLN	0	0.024	0.016	50.718	-0.219	-0.219	0.000	0.000	0.000	0.000
221	B	232	LYS	1	0.926	0.970	50.220	5.807	5.807	0.000	0.000	0.000	0.000
222	B	233	LEU	0	0.034	0.032	46.170	-0.128	-0.128	0.000	0.000	0.000	0.000
223	B	234	ASN	0	0.032	0.006	46.057	-0.268	-0.268	0.000	0.000	0.000	0.000
224	B	235	LYS	1	0.885	0.966	45.316	6.288	6.288	0.000	0.000	0.000	0.000
225	B	236	HIS	0	0.024	0.011	42.454	-0.175	-0.175	0.000	0.000	0.000	0.000
226	B	237	LEU	0	0.027	-0.008	41.658	-0.191	-0.191	0.000	0.000	0.000	0.000
227	B	238	HIS	0	0.000	0.014	40.502	-0.207	-0.207	0.000	0.000	0.000	0.000
228	B	239	GLN	0	0.000	0.005	39.221	-0.078	-0.078	0.000	0.000	0.000	0.000
229	B	240	LEU	0	0.017	0.007	36.943	-0.233	-0.233	0.000	0.000	0.000	0.000
230	B	241	THR	0	-0.017	-0.018	35.703	-0.273	-0.273	0.000	0.000	0.000	0.000
231	B	242	ARG	1	0.988	0.997	35.234	8.133	8.133	0.000	0.000	0.000	0.000
232	B	243	LEU	0	0.004	0.019	32.476	-0.236	-0.236	0.000	0.000	0.000	0.000
233	B	244	ALA	0	0.005	0.004	31.318	-0.356	-0.356	0.000	0.000	0.000	0.000
234	B	245	GLU	-1	-0.962	-1.000	30.251	-9.050	-9.050	0.000	0.000	0.000	0.000
235	B	246	VAL	0	-0.105	-0.045	30.541	-0.203	-0.203	0.000	0.000	0.000	0.000
236	B	247	TYR	0	-0.007	-0.013	27.938	-0.285	-0.285	0.000	0.000	0.000	0.000
237	B	248	ASP	-1	-0.877	-0.892	23.416	-13.111	-13.111	0.000	0.000	0.000	0.000
238	B	249	ILE	0	0.011	0.017	25.692	-0.482	-0.482	0.000	0.000	0.000	0.000
239	B	250	ALA	0	0.033	0.037	28.124	0.278	0.278	0.000	0.000	0.000	0.000
240	B	251	VAL	0	0.007	0.001	29.864	0.029	0.029	0.000	0.000	0.000	0.000
241	B	252	ILE	0	0.001	0.007	33.028	0.136	0.136	0.000	0.000	0.000	0.000
242	B	253	ILE	0	-0.004	0.005	35.553	0.112	0.112	0.000	0.000	0.000	0.000
243	B	254	THR	0	0.009	-0.003	39.269	0.069	0.069	0.000	0.000	0.000	0.000
244	B	255	ASN	0	-0.032	-0.055	41.707	0.211	0.211	0.000	0.000	0.000	0.000
245	B	256	GLN	0	0.069	0.038	45.509	-0.157	-0.157	0.000	0.000	0.000	0.000
246	B	257	VAL	0	-0.004	-0.013	47.958	0.095	0.095	0.000	0.000	0.000	0.000
247	B	281	PRO	0	-0.013	-0.039	40.835	0.031	0.031	0.000	0.000	0.000	0.000
248	B	282	GLY	0	0.004	0.004	37.797	-0.180	-0.180	0.000	0.000	0.000	0.000
249	B	283	ILE	0	0.031	0.045	34.776	0.057	0.057	0.000	0.000	0.000	0.000
250	B	284	ARG	1	0.850	0.921	38.981	6.922	6.922	0.000	0.000	0.000	0.000
251	B	285	ILE	0	0.039	0.028	37.520	0.063	0.063	0.000	0.000	0.000	0.000
252	B	286	GLN	0	-0.028	-0.007	41.819	0.060	0.060	0.000	0.000	0.000	0.000
253	B	287	LEU	0	0.000	0.009	40.082	-0.072	-0.072	0.000	0.000	0.000	0.000
254	B	288	LYS	1	0.908	0.945	44.225	6.568	6.568	0.000	0.000	0.000	0.000
255	B	289	LYS	1	0.954	0.975	46.203	6.393	6.393	0.000	0.000	0.000	0.000
256	B	290	SER	0	0.034	0.036	46.486	0.118	0.118	0.000	0.000	0.000	0.000
257	B	291	ARG	1	0.964	0.970	47.214	6.689	6.689	0.000	0.000	0.000	0.000
258	B	292	GLY	0	0.041	0.023	47.301	-0.128	-0.128	0.000	0.000	0.000	0.000
259	B	293	ASN	0	-0.001	0.007	41.617	0.117	0.117	0.000	0.000	0.000	0.000
260	B	294	ARG	1	0.906	0.930	42.730	7.180	7.180	0.000	0.000	0.000	0.000
261	B	295	ARG	1	0.759	0.879	41.738	7.370	7.370	0.000	0.000	0.000	0.000
262	B	296	ILE	0	0.024	0.012	42.612	-0.113	-0.113	0.000	0.000	0.000	0.000
263	B	297	ALA	0	-0.002	-0.010	40.018	0.070	0.070	0.000	0.000	0.000	0.000
264	B	298	ARG	1	0.911	0.953	42.018	6.770	6.770	0.000	0.000	0.000	0.000
265	B	299	VAL	0	0.010	0.010	39.716	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	300	VAL	0	-0.099	-0.043	42.413	0.192	0.192	0.000	0.000	0.000	0.000
267	B	301	ASP	-1	-0.927	-0.981	43.162	-6.975	-6.975	0.000	0.000	0.000	0.000
268	B	302	ALA	0	0.071	0.023	38.492	-0.164	-0.164	0.000	0.000	0.000	0.000
269	B	303	PRO	0	-0.023	0.000	40.309	-0.065	-0.065	0.000	0.000	0.000	0.000
270	B	304	HIS	0	0.022	0.015	33.807	0.240	0.240	0.000	0.000	0.000	0.000
271	B	305	LEU	0	-0.058	-0.013	34.488	-0.218	-0.218	0.000	0.000	0.000	0.000
272	B	306	PRO	0	-0.017	-0.008	36.893	0.224	0.224	0.000	0.000	0.000	0.000
273	B	307	GLU	-1	-0.856	-0.922	40.167	-7.204	-7.204	0.000	0.000	0.000	0.000
274	B	308	GLY	0	-0.014	-0.021	42.659	0.002	0.002	0.000	0.000	0.000	0.000
275	B	309	GLU	-1	-0.921	-0.971	42.971	-6.791	-6.791	0.000	0.000	0.000	0.000
276	B	310	VAL	0	0.006	0.018	37.839	-0.031	-0.031	0.000	0.000	0.000	0.000
277	B	311	VAL	0	-0.037	-0.014	40.625	0.152	0.152	0.000	0.000	0.000	0.000
278	B	312	PHE	0	0.007	0.004	37.172	-0.174	-0.174	0.000	0.000	0.000	0.000
279	B	313	ALA	0	0.008	-0.010	38.116	0.295	0.295	0.000	0.000	0.000	0.000
280	B	314	LEU	0	-0.085	-0.028	37.976	-0.214	-0.214	0.000	0.000	0.000	0.000
281	B	315	THR	0	-0.027	-0.031	36.279	0.223	0.223	0.000	0.000	0.000	0.000
282	B	316	GLU	-1	-0.915	-0.963	37.886	-7.791	-7.791	0.000	0.000	0.000	0.000
283	B	317	GLU	-1	-0.899	-0.949	32.779	-8.937	-8.937	0.000	0.000	0.000	0.000
284	B	318	GLY	0	-0.027	-0.010	32.928	-0.325	-0.325	0.000	0.000	0.000	0.000
285	B	319	ILE	0	-0.079	-0.034	33.315	0.282	0.282	0.000	0.000	0.000	0.000
286	B	320	ARG	1	0.943	0.970	29.924	9.728	9.728	0.000	0.000	0.000	0.000
287	B	321	ASP	-1	-0.710	-0.829	33.538	-9.155	-9.155	0.000	0.000	0.000	0.000
288	B	322	ALA	0	-0.052	-0.030	36.222	0.074	0.074	0.000	0.000	0.000	0.000
289	B	323	GLU	-1	-0.866	-0.913	37.933	-8.449	-8.449	0.000	0.000	0.000	0.000
290	B	324	GLU	-1	-0.950	-0.956	40.220	-6.784	-6.784	0.000	0.000	0.000	0.000

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