FMO DATABASE

FMODB ID: R8148

Calculation Name: 3NAP-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAP

Chain ID: B

ChEMBL ID:

UniProt ID: Q9QEY5

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2679514.612936
FMO2-HF: Nuclear repulsion	2583588.413499
FMO2-HF: Total energy	-95926.199437
FMO2-MP2: Total energy	-96209.752135

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:9:LYS)

Summations of interaction energy for fragment #1(B:9: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.
-182.012	-168.896	4.671	-5.738	-12.05	-0.046

Interaction energy analysis for fragmet #1(B:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.975

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	11	MET	0	-0.007	0.001	2.683	0.914	4.771	0.404	-1.366	-2.894	0.001
4	B	12	ASN	0	-0.037	-0.038	4.198	0.499	0.778	-0.001	-0.006	-0.272	0.000
5	B	13	VAL	0	-0.018	0.021	2.125	-2.021	-0.329	1.739	-0.912	-2.520	-0.005
6	B	14	ASN	0	0.020	-0.001	4.588	1.847	1.899	-0.001	-0.010	-0.041	0.000
7	B	15	SER	0	0.011	-0.004	6.498	3.804	3.804	0.000	0.000	0.000	0.000
8	B	16	SER	0	-0.010	-0.033	2.803	-15.083	-13.586	0.747	-0.749	-1.495	-0.008
9	B	17	GLN	0	-0.024	0.003	4.710	3.744	3.813	-0.001	-0.008	-0.060	0.000
10	B	18	ASP	-1	-0.848	-0.884	6.820	-32.416	-32.416	0.000	0.000	0.000	0.000
11	B	19	THR	0	0.016	-0.025	7.633	1.652	1.652	0.000	0.000	0.000	0.000
12	B	20	THR	0	0.018	0.002	10.267	2.468	2.468	0.000	0.000	0.000	0.000
13	B	21	PHE	0	-0.038	-0.036	12.423	1.975	1.975	0.000	0.000	0.000	0.000
14	B	22	GLU	-1	-0.890	-0.933	13.643	-20.028	-20.028	0.000	0.000	0.000	0.000
15	B	23	GLN	0	0.074	0.034	15.558	0.580	0.580	0.000	0.000	0.000	0.000
16	B	24	ARG	1	0.784	0.876	18.319	14.869	14.869	0.000	0.000	0.000	0.000
17	B	25	SER	0	-0.087	-0.032	18.323	0.452	0.452	0.000	0.000	0.000	0.000
18	B	26	GLN	0	0.008	0.018	18.641	0.656	0.656	0.000	0.000	0.000	0.000
19	B	27	GLU	-1	-0.861	-0.954	22.598	-10.317	-10.317	0.000	0.000	0.000	0.000
20	B	28	LYS	1	0.846	0.920	26.221	10.716	10.716	0.000	0.000	0.000	0.000
21	B	29	VAL	0	-0.018	0.011	23.109	0.288	0.288	0.000	0.000	0.000	0.000
22	B	30	GLN	0	0.011	0.005	25.650	-0.259	-0.259	0.000	0.000	0.000	0.000
23	B	31	ALA	0	-0.073	-0.042	25.468	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	32	GLY	0	0.019	0.014	21.929	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	33	GLU	-1	-0.918	-0.965	18.988	-15.315	-15.315	0.000	0.000	0.000	0.000
26	B	34	ILE	0	-0.086	-0.038	16.574	-0.381	-0.381	0.000	0.000	0.000	0.000
27	B	35	ASN	0	0.029	0.001	14.394	0.867	0.867	0.000	0.000	0.000	0.000
28	B	36	GLU	-1	-0.917	-0.945	11.369	-21.040	-21.040	0.000	0.000	0.000	0.000
29	B	37	SER	0	0.006	0.012	9.353	-0.175	-0.175	0.000	0.000	0.000	0.000
30	B	38	ILE	0	-0.049	-0.023	2.433	-5.962	-5.287	0.770	-0.353	-1.092	-0.006
31	B	39	GLU	-1	-0.889	-0.931	6.344	-28.442	-28.442	0.000	0.000	0.000	0.000
32	B	40	PHE	0	-0.059	-0.036	3.279	-17.313	-13.982	0.323	-1.789	-1.866	-0.022
33	B	41	ARG	1	0.934	0.986	5.285	30.216	30.267	-0.001	0.000	-0.050	0.000
34	B	42	ASN	0	0.010	0.006	5.567	-7.649	-7.649	0.000	0.000	0.000	0.000
35	B	43	GLN	0	-0.026	-0.021	8.152	3.851	3.851	0.000	0.000	0.000	0.000
36	B	44	ILE	0	-0.003	-0.016	11.828	-0.157	-0.157	0.000	0.000	0.000	0.000
37	B	45	THR	0	-0.005	0.016	9.932	1.918	1.918	0.000	0.000	0.000	0.000
38	B	46	THR	0	-0.039	-0.031	8.780	-2.397	-2.397	0.000	0.000	0.000	0.000
39	B	47	PHE	0	-0.042	-0.015	6.290	3.953	3.953	0.000	0.000	0.000	0.000
40	B	48	VAL	0	0.055	0.014	7.642	-3.640	-3.640	0.000	0.000	0.000	0.000
41	B	49	HIS	0	-0.045	-0.032	5.267	4.362	4.362	0.000	0.000	0.000	0.000
42	B	50	ASP	-1	-0.848	-0.931	8.966	-21.557	-21.557	0.000	0.000	0.000	0.000
43	B	51	ASN	0	0.070	0.045	9.989	2.126	2.126	0.000	0.000	0.000	0.000
44	B	52	PRO	0	-0.038	-0.009	8.634	-3.549	-3.549	0.000	0.000	0.000	0.000
45	B	53	ILE	0	-0.011	0.004	2.799	-3.166	-2.467	0.298	-0.259	-0.738	-0.003
46	B	54	ILE	0	-0.007	-0.010	6.555	-0.365	-0.365	0.000	0.000	0.000	0.000
47	B	55	THR	0	-0.095	-0.058	2.726	-6.871	-5.957	0.394	-0.286	-1.022	-0.003
48	B	56	GLU	-1	-0.861	-0.928	6.059	-23.066	-23.066	0.000	0.000	0.000	0.000
49	B	57	GLN	0	-0.066	-0.045	7.345	-0.830	-0.830	0.000	0.000	0.000	0.000
50	B	58	LEU	0	-0.011	0.014	10.349	1.538	1.538	0.000	0.000	0.000	0.000
51	B	59	ILE	0	0.047	0.008	12.344	-0.624	-0.624	0.000	0.000	0.000	0.000
52	B	60	GLY	0	-0.047	-0.028	13.445	0.656	0.656	0.000	0.000	0.000	0.000
53	B	61	ASP	-1	-0.930	-0.958	10.419	-22.242	-22.242	0.000	0.000	0.000	0.000
54	B	62	SER	0	-0.012	-0.007	12.117	0.162	0.162	0.000	0.000	0.000	0.000
55	B	63	PRO	0	-0.016	0.006	11.794	0.408	0.408	0.000	0.000	0.000	0.000
56	B	64	GLN	0	0.014	-0.005	14.213	1.414	1.414	0.000	0.000	0.000	0.000
57	B	65	PRO	0	0.026	0.025	17.912	-0.254	-0.254	0.000	0.000	0.000	0.000
58	B	66	SER	0	0.034	-0.008	19.739	0.230	0.230	0.000	0.000	0.000	0.000
59	B	67	GLY	0	-0.052	-0.024	21.319	0.385	0.385	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.874	-0.936	22.977	-11.726	-11.726	0.000	0.000	0.000	0.000
61	B	69	VAL	0	-0.010	-0.005	22.651	0.317	0.317	0.000	0.000	0.000	0.000
62	B	70	ARG	1	0.960	0.977	25.539	10.052	10.052	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.036	-0.015	28.271	0.376	0.376	0.000	0.000	0.000	0.000
64	B	72	VAL	0	-0.035	-0.013	27.199	0.252	0.252	0.000	0.000	0.000	0.000
65	B	73	SER	0	-0.040	-0.016	25.586	-0.043	-0.043	0.000	0.000	0.000	0.000
66	B	74	ASP	-1	-0.816	-0.900	27.569	-9.568	-9.568	0.000	0.000	0.000	0.000
67	B	75	ALA	0	-0.034	-0.017	27.627	-0.324	-0.324	0.000	0.000	0.000	0.000
68	B	76	ARG	1	0.901	0.969	28.086	9.154	9.154	0.000	0.000	0.000	0.000
69	B	77	THR	0	0.022	0.001	23.664	-0.234	-0.234	0.000	0.000	0.000	0.000
70	B	78	HIS	0	-0.064	-0.053	25.257	0.360	0.360	0.000	0.000	0.000	0.000
71	B	79	SER	0	-0.042	-0.018	23.764	-0.500	-0.500	0.000	0.000	0.000	0.000
72	B	80	ILE	0	0.035	-0.007	23.002	0.425	0.425	0.000	0.000	0.000	0.000
73	B	81	ILE	0	0.033	0.011	26.175	0.375	0.375	0.000	0.000	0.000	0.000
74	B	82	ASP	-1	-0.740	-0.862	27.192	-10.730	-10.730	0.000	0.000	0.000	0.000
75	B	83	PHE	0	-0.063	-0.050	27.634	0.393	0.393	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.048	-0.026	30.103	0.363	0.363	0.000	0.000	0.000	0.000
77	B	85	GLU	-1	-0.907	-0.951	32.289	-9.329	-9.329	0.000	0.000	0.000	0.000
78	B	86	ARG	1	0.827	0.926	30.767	10.098	10.098	0.000	0.000	0.000	0.000
79	B	87	PRO	0	-0.032	-0.010	35.839	0.085	0.085	0.000	0.000	0.000	0.000
80	B	88	GLN	0	-0.008	0.023	38.179	-0.080	-0.080	0.000	0.000	0.000	0.000
81	B	89	PHE	0	-0.022	-0.006	41.019	0.151	0.151	0.000	0.000	0.000	0.000
82	B	90	ILE	0	-0.020	-0.019	42.020	-0.051	-0.051	0.000	0.000	0.000	0.000
83	B	91	GLY	0	0.018	0.006	45.390	0.021	0.021	0.000	0.000	0.000	0.000
84	B	92	SER	0	-0.056	-0.026	48.964	0.070	0.070	0.000	0.000	0.000	0.000
85	B	93	PHE	0	-0.011	-0.011	50.139	0.036	0.036	0.000	0.000	0.000	0.000
86	B	94	LEU	0	0.017	0.023	55.262	0.045	0.045	0.000	0.000	0.000	0.000
87	B	95	TRP	0	0.013	0.019	58.954	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	96	ASN	0	0.002	-0.021	61.309	0.082	0.082	0.000	0.000	0.000	0.000
89	B	97	THR	0	0.014	-0.001	64.963	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	98	SER	0	-0.106	-0.027	67.623	0.062	0.062	0.000	0.000	0.000	0.000
91	B	99	ASP	-1	-0.818	-0.907	63.598	-5.095	-5.095	0.000	0.000	0.000	0.000
92	B	100	ILE	0	0.018	-0.005	66.634	0.033	0.033	0.000	0.000	0.000	0.000
93	B	101	GLU	-1	-0.956	-0.990	65.990	-4.852	-4.852	0.000	0.000	0.000	0.000
94	B	102	ASN	0	0.033	0.015	62.256	-0.053	-0.053	0.000	0.000	0.000	0.000
95	B	103	LYS	1	0.881	0.980	60.120	5.277	5.277	0.000	0.000	0.000	0.000
96	B	104	GLU	-1	-0.893	-0.964	56.464	-5.842	-5.842	0.000	0.000	0.000	0.000
97	B	105	ILE	0	-0.050	-0.024	55.899	0.015	0.015	0.000	0.000	0.000	0.000
98	B	106	PHE	0	0.000	-0.014	50.715	-0.061	-0.061	0.000	0.000	0.000	0.000
99	B	107	SER	0	0.028	0.012	52.154	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	108	LEU	0	-0.032	-0.011	46.932	-0.057	-0.057	0.000	0.000	0.000	0.000
101	B	109	LYS	1	0.910	0.948	45.252	6.741	6.741	0.000	0.000	0.000	0.000
102	B	110	LEU	0	-0.014	0.030	41.765	-0.111	-0.111	0.000	0.000	0.000	0.000
103	B	111	PRO	0	0.025	-0.006	37.471	0.033	0.033	0.000	0.000	0.000	0.000
104	B	112	ASP	-1	-0.916	-0.976	40.128	-7.534	-7.534	0.000	0.000	0.000	0.000
105	B	113	ALA	0	0.028	0.024	41.604	-0.058	-0.058	0.000	0.000	0.000	0.000
106	B	114	LEU	0	-0.002	-0.004	38.790	0.023	0.023	0.000	0.000	0.000	0.000
107	B	115	MET	0	-0.051	-0.008	34.928	-0.323	-0.323	0.000	0.000	0.000	0.000
108	B	116	SER	0	0.029	-0.015	37.447	-0.027	-0.027	0.000	0.000	0.000	0.000
109	B	117	PRO	0	0.044	-0.003	35.484	-0.212	-0.212	0.000	0.000	0.000	0.000
110	B	118	MET	0	0.023	0.033	32.837	-0.291	-0.291	0.000	0.000	0.000	0.000
111	B	119	ILE	0	-0.004	0.006	32.104	-0.380	-0.380	0.000	0.000	0.000	0.000
112	B	120	ARG	1	0.858	0.925	31.806	8.476	8.476	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.950	-0.982	29.267	-10.438	-10.438	0.000	0.000	0.000	0.000
114	B	122	LYS	1	0.878	0.940	26.420	10.933	10.933	0.000	0.000	0.000	0.000
115	B	123	LEU	0	0.022	0.019	27.015	-0.368	-0.368	0.000	0.000	0.000	0.000
116	B	124	SER	0	-0.045	-0.020	27.175	-0.108	-0.108	0.000	0.000	0.000	0.000
117	B	125	GLY	0	0.044	0.032	24.068	-0.412	-0.412	0.000	0.000	0.000	0.000
118	B	126	PHE	0	-0.028	-0.016	23.420	-0.579	-0.579	0.000	0.000	0.000	0.000
119	B	127	THR	0	-0.004	-0.007	26.396	0.219	0.219	0.000	0.000	0.000	0.000
120	B	128	SER	0	-0.037	-0.043	28.811	0.359	0.359	0.000	0.000	0.000	0.000
121	B	129	PHE	0	0.018	0.008	29.674	-0.381	-0.381	0.000	0.000	0.000	0.000
122	B	130	SER	0	-0.005	0.014	31.874	0.366	0.366	0.000	0.000	0.000	0.000
123	B	131	ALA	0	-0.003	-0.010	33.710	-0.276	-0.276	0.000	0.000	0.000	0.000
124	B	132	SER	0	-0.009	-0.019	36.081	0.269	0.269	0.000	0.000	0.000	0.000
125	B	133	THR	0	-0.062	-0.040	38.382	-0.178	-0.178	0.000	0.000	0.000	0.000
126	B	134	VAL	0	0.018	0.018	40.928	0.230	0.230	0.000	0.000	0.000	0.000
127	B	135	PHE	0	0.035	0.011	42.984	-0.073	-0.073	0.000	0.000	0.000	0.000
128	B	136	HIS	1	0.826	0.895	43.443	7.102	7.102	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.001	0.005	47.987	-0.035	-0.035	0.000	0.000	0.000	0.000
130	B	138	GLN	0	-0.046	-0.056	48.357	0.109	0.109	0.000	0.000	0.000	0.000
131	B	139	VAL	0	0.015	0.004	52.792	0.014	0.014	0.000	0.000	0.000	0.000
132	B	140	ASN	0	-0.039	-0.018	54.448	0.042	0.042	0.000	0.000	0.000	0.000
133	B	141	ALA	0	0.036	0.038	58.120	0.036	0.036	0.000	0.000	0.000	0.000
134	B	142	HIS	0	-0.003	-0.005	61.828	-0.010	-0.010	0.000	0.000	0.000	0.000
135	B	143	PRO	0	0.033	-0.018	64.270	0.024	0.024	0.000	0.000	0.000	0.000
136	B	144	PHE	0	-0.056	-0.012	66.475	0.048	0.048	0.000	0.000	0.000	0.000
137	B	145	GLN	0	0.028	0.023	64.503	-0.019	-0.019	0.000	0.000	0.000	0.000
138	B	146	CYS	0	0.010	0.023	66.208	-0.019	-0.019	0.000	0.000	0.000	0.000
139	B	147	GLY	0	0.080	0.024	65.019	0.024	0.024	0.000	0.000	0.000	0.000
140	B	148	ARG	1	0.851	0.933	61.818	5.120	5.120	0.000	0.000	0.000	0.000
141	B	149	LEU	0	0.022	0.028	57.362	0.024	0.024	0.000	0.000	0.000	0.000
142	B	150	VAL	0	0.018	0.018	56.956	0.000	0.000	0.000	0.000	0.000	0.000
143	B	151	LEU	0	-0.029	-0.002	49.697	-0.022	-0.022	0.000	0.000	0.000	0.000
144	B	152	ALA	0	0.023	-0.005	53.052	0.005	0.005	0.000	0.000	0.000	0.000
145	B	153	ALA	0	0.005	0.011	48.543	-0.093	-0.093	0.000	0.000	0.000	0.000
146	B	154	VAL	0	-0.009	0.000	50.169	0.101	0.101	0.000	0.000	0.000	0.000
147	B	155	PRO	0	0.020	-0.003	47.467	-0.121	-0.121	0.000	0.000	0.000	0.000
148	B	156	VAL	0	-0.001	-0.018	44.778	0.111	0.111	0.000	0.000	0.000	0.000
149	B	157	PRO	0	-0.012	0.006	46.498	0.125	0.125	0.000	0.000	0.000	0.000
150	B	158	ASP	-1	-0.823	-0.914	46.759	-6.711	-6.711	0.000	0.000	0.000	0.000
151	B	159	ILE	0	-0.050	-0.026	45.988	0.032	0.032	0.000	0.000	0.000	0.000
152	B	160	LEU	0	-0.032	0.005	49.827	0.097	0.097	0.000	0.000	0.000	0.000
153	B	161	PRO	0	-0.015	-0.012	52.467	0.067	0.067	0.000	0.000	0.000	0.000
154	B	162	LEU	0	0.092	0.026	55.969	0.029	0.029	0.000	0.000	0.000	0.000
155	B	163	HIS	0	-0.011	0.006	58.096	0.073	0.073	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.969	0.992	55.680	5.616	5.616	0.000	0.000	0.000	0.000
157	B	165	LEU	0	0.062	0.022	53.262	0.033	0.033	0.000	0.000	0.000	0.000
158	B	166	ASN	0	0.009	0.003	57.318	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	167	MET	0	-0.020	0.003	60.775	0.078	0.078	0.000	0.000	0.000	0.000
160	B	168	LEU	0	-0.024	-0.005	55.535	0.045	0.045	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.057	-0.035	59.842	0.031	0.031	0.000	0.000	0.000	0.000
162	B	170	PHE	0	-0.042	-0.029	61.522	0.062	0.062	0.000	0.000	0.000	0.000
163	B	171	ASP	-1	-0.823	-0.912	63.913	-4.794	-4.794	0.000	0.000	0.000	0.000
164	B	172	VAL	0	0.056	0.042	61.651	-0.095	-0.095	0.000	0.000	0.000	0.000
165	B	173	SER	0	0.013	0.004	62.274	-0.105	-0.105	0.000	0.000	0.000	0.000
166	B	174	ASN	0	-0.084	-0.062	61.035	-0.042	-0.042	0.000	0.000	0.000	0.000
167	B	175	VAL	0	-0.017	-0.014	57.070	-0.114	-0.114	0.000	0.000	0.000	0.000
168	B	176	ILE	0	-0.023	-0.010	57.816	-0.099	-0.099	0.000	0.000	0.000	0.000
169	B	177	THR	0	-0.052	-0.022	59.200	-0.058	-0.058	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.054	-0.008	53.962	-0.073	-0.073	0.000	0.000	0.000	0.000
171	B	179	PRO	0	0.004	0.005	50.937	0.042	0.042	0.000	0.000	0.000	0.000
172	B	180	HIS	0	-0.010	-0.018	52.884	0.011	0.011	0.000	0.000	0.000	0.000
173	B	181	VAL	0	0.015	0.015	51.858	0.025	0.025	0.000	0.000	0.000	0.000
174	B	182	GLN	0	-0.013	-0.015	54.686	0.096	0.096	0.000	0.000	0.000	0.000
175	B	183	LEU	0	0.023	0.022	55.622	-0.040	-0.040	0.000	0.000	0.000	0.000
176	B	184	ASP	-1	-0.820	-0.905	58.113	-4.950	-4.950	0.000	0.000	0.000	0.000
177	B	185	ILE	0	-0.031	-0.024	59.796	-0.034	-0.034	0.000	0.000	0.000	0.000
178	B	186	SER	0	-0.059	-0.019	61.300	0.020	0.020	0.000	0.000	0.000	0.000
179	B	187	LYS	1	0.840	0.924	61.606	4.971	4.971	0.000	0.000	0.000	0.000
180	B	188	GLU	-1	-0.870	-0.938	56.218	-5.459	-5.459	0.000	0.000	0.000	0.000
181	B	189	THR	0	-0.026	-0.004	53.392	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	190	GLU	-1	-0.797	-0.890	48.351	-6.641	-6.641	0.000	0.000	0.000	0.000
183	B	191	VAL	0	-0.005	0.008	52.015	0.035	0.035	0.000	0.000	0.000	0.000
184	B	192	LEU	0	-0.009	-0.024	45.739	-0.099	-0.099	0.000	0.000	0.000	0.000
185	B	193	LEU	0	-0.014	0.010	47.828	0.080	0.080	0.000	0.000	0.000	0.000
186	B	194	LYS	1	0.910	0.966	39.335	7.774	7.774	0.000	0.000	0.000	0.000
187	B	195	ILE	0	-0.022	-0.003	43.776	0.132	0.132	0.000	0.000	0.000	0.000
188	B	196	PRO	0	0.015	0.007	41.054	-0.193	-0.193	0.000	0.000	0.000	0.000
189	B	197	TYR	0	-0.040	-0.036	38.161	0.092	0.092	0.000	0.000	0.000	0.000
190	B	198	VAL	0	-0.020	-0.019	40.361	-0.008	-0.008	0.000	0.000	0.000	0.000
191	B	199	SER	0	0.005	-0.008	40.532	0.149	0.149	0.000	0.000	0.000	0.000
192	B	200	PRO	0	-0.004	0.011	41.441	-0.083	-0.083	0.000	0.000	0.000	0.000
193	B	201	PHE	0	0.022	0.023	37.541	-0.129	-0.129	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.034	0.012	33.529	0.031	0.031	0.000	0.000	0.000	0.000
195	B	203	GLN	0	-0.045	-0.014	29.656	-0.237	-0.237	0.000	0.000	0.000	0.000
196	B	204	TYR	0	0.037	0.016	34.870	0.099	0.099	0.000	0.000	0.000	0.000
197	B	205	ASP	-1	-0.758	-0.873	34.226	-9.555	-9.555	0.000	0.000	0.000	0.000
198	B	206	LEU	0	-0.022	-0.010	30.590	0.277	0.277	0.000	0.000	0.000	0.000
199	B	207	VAL	0	-0.020	0.004	31.040	0.034	0.034	0.000	0.000	0.000	0.000
200	B	208	THR	0	-0.041	-0.044	33.935	0.267	0.267	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.874	0.945	37.039	8.200	8.200	0.000	0.000	0.000	0.000
202	B	210	PHE	0	-0.072	-0.041	38.917	0.280	0.280	0.000	0.000	0.000	0.000
203	B	211	THR	0	0.026	-0.001	40.077	-0.054	-0.054	0.000	0.000	0.000	0.000
204	B	212	PRO	0	0.011	0.032	41.318	-0.162	-0.162	0.000	0.000	0.000	0.000
205	B	213	TRP	0	0.069	0.012	37.662	0.120	0.120	0.000	0.000	0.000	0.000
206	B	214	ALA	0	-0.016	-0.013	43.067	0.136	0.136	0.000	0.000	0.000	0.000
207	B	215	ALA	0	0.012	0.012	45.740	-0.088	-0.088	0.000	0.000	0.000	0.000
208	B	216	PHE	0	0.013	0.019	44.549	0.078	0.078	0.000	0.000	0.000	0.000
209	B	217	LEU	0	-0.019	-0.015	49.487	0.014	0.014	0.000	0.000	0.000	0.000
210	B	218	ALA	0	0.034	0.025	53.071	0.011	0.011	0.000	0.000	0.000	0.000
211	B	219	HIS	1	0.781	0.886	55.435	5.584	5.584	0.000	0.000	0.000	0.000
212	B	220	VAL	0	0.019	0.015	59.182	-0.027	-0.027	0.000	0.000	0.000	0.000
213	B	221	TYR	0	-0.038	-0.017	61.802	0.016	0.016	0.000	0.000	0.000	0.000
214	B	222	ALA	0	0.036	0.005	63.590	0.086	0.086	0.000	0.000	0.000	0.000
215	B	223	PRO	0	0.009	-0.008	65.457	-0.070	-0.070	0.000	0.000	0.000	0.000
216	B	224	LEU	0	-0.017	0.013	64.136	0.028	0.028	0.000	0.000	0.000	0.000
217	B	225	ASN	0	-0.013	-0.028	66.591	0.089	0.089	0.000	0.000	0.000	0.000
218	B	226	THR	0	-0.006	-0.035	68.348	-0.034	-0.034	0.000	0.000	0.000	0.000
219	B	227	PRO	0	-0.008	-0.001	71.346	0.031	0.031	0.000	0.000	0.000	0.000
220	B	228	SER	0	0.011	0.010	73.100	0.041	0.041	0.000	0.000	0.000	0.000
221	B	229	ALA	0	-0.003	0.008	70.846	-0.054	-0.054	0.000	0.000	0.000	0.000
222	B	230	ALA	0	0.023	0.011	67.058	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	231	SER	0	-0.039	-0.029	63.215	-0.027	-0.027	0.000	0.000	0.000	0.000
224	B	232	LEU	0	-0.012	0.000	60.121	0.005	0.005	0.000	0.000	0.000	0.000
225	B	233	GLN	0	-0.016	-0.020	55.424	0.086	0.086	0.000	0.000	0.000	0.000
226	B	234	VAL	0	0.011	0.001	54.017	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	235	ASN	0	0.035	0.024	50.328	-0.040	-0.040	0.000	0.000	0.000	0.000
228	B	236	VAL	0	0.021	0.021	46.663	0.032	0.032	0.000	0.000	0.000	0.000
229	B	237	PHE	0	-0.011	0.005	43.304	-0.109	-0.109	0.000	0.000	0.000	0.000
230	B	238	ALA	0	-0.028	-0.017	42.607	0.094	0.094	0.000	0.000	0.000	0.000
231	B	239	HIS	0	-0.010	-0.013	37.623	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	240	PHE	0	-0.009	-0.004	35.183	0.172	0.172	0.000	0.000	0.000	0.000
233	B	241	GLU	-1	-0.768	-0.893	35.100	-8.157	-8.157	0.000	0.000	0.000	0.000
234	B	242	ASP	-1	-0.861	-0.911	33.835	-8.504	-8.504	0.000	0.000	0.000	0.000
235	B	243	ILE	0	-0.037	-0.013	29.996	0.005	0.005	0.000	0.000	0.000	0.000
236	B	244	LYS	1	0.891	0.958	29.505	9.249	9.249	0.000	0.000	0.000	0.000
237	B	245	LEU	0	0.021	0.006	25.483	0.293	0.293	0.000	0.000	0.000	0.000
238	B	246	GLY	0	0.024	0.031	27.541	-0.019	-0.019	0.000	0.000	0.000	0.000
239	B	247	PHE	0	-0.033	-0.023	21.415	-0.548	-0.548	0.000	0.000	0.000	0.000
240	B	248	PRO	0	0.029	0.008	19.689	0.352	0.352	0.000	0.000	0.000	0.000
241	B	249	THR	0	-0.007	0.002	22.340	0.015	0.015	0.000	0.000	0.000	0.000
242	B	250	SER	0	0.011	0.010	23.696	-0.045	-0.045	0.000	0.000	0.000	0.000
243	B	251	ALA	0	-0.043	-0.020	25.129	0.339	0.339	0.000	0.000	0.000	0.000
244	B	252	ILE	0	0.031	0.010	28.562	-0.128	-0.128	0.000	0.000	0.000	0.000
245	B	253	VAL	0	0.014	0.019	29.992	0.209	0.209	0.000	0.000	0.000	0.000
246	B	254	ALA	0	0.009	0.009	32.369	0.166	0.166	0.000	0.000	0.000	0.000
247	B	255	GLN	0	-0.004	-0.012	35.947	0.250	0.250	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:9:LYS)