FMO DATABASE

FMODB ID: KGRQ3

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	OptAll
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	-2678813.245345
FMO2-HF: Nuclear repulsion	2582885.173395
FMO2-HF: Total energy	-95928.07195
FMO2-MP2: Total energy	-96211.354496

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.
-205.581	-196.767	17.236	-7.94	-18.11	-0.086

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 : 0.911 / q_NPA : 0.960

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	-0.014	0.013	2.797	3.205	5.668	0.222	-0.894	-1.791	0.002
4	B	12	ASN	0	-0.055	-0.047	4.053	-1.598	-1.309	-0.001	-0.006	-0.281	0.000
5	B	13	VAL	0	0.005	0.024	2.227	-0.565	-0.117	3.191	-0.753	-2.887	-0.002
6	B	14	ASN	0	-0.005	0.001	4.828	1.721	1.763	-0.001	-0.006	-0.034	0.000
7	B	15	SER	0	-0.003	-0.007	6.225	2.646	2.646	0.000	0.000	0.000	0.000
8	B	16	SER	0	0.029	-0.020	2.304	-19.513	-18.156	2.724	-1.301	-2.780	-0.016
9	B	17	GLN	0	-0.057	-0.022	4.269	5.107	5.220	-0.001	-0.044	-0.069	0.000
10	B	18	ASP	-1	-0.855	-0.905	6.363	-34.494	-34.494	0.000	0.000	0.000	0.000
11	B	19	THR	0	0.036	0.014	7.404	2.128	2.128	0.000	0.000	0.000	0.000
12	B	20	THR	0	0.021	0.022	10.088	2.534	2.534	0.000	0.000	0.000	0.000
13	B	21	PHE	0	0.000	-0.025	12.420	2.047	2.047	0.000	0.000	0.000	0.000
14	B	22	GLU	-1	-0.902	-0.942	12.977	-21.493	-21.493	0.000	0.000	0.000	0.000
15	B	23	GLN	0	0.021	0.015	15.016	1.056	1.056	0.000	0.000	0.000	0.000
16	B	24	ARG	1	0.821	0.889	17.959	15.271	15.271	0.000	0.000	0.000	0.000
17	B	25	SER	0	-0.048	-0.015	17.431	0.342	0.342	0.000	0.000	0.000	0.000
18	B	26	GLN	0	-0.011	-0.007	17.474	0.689	0.689	0.000	0.000	0.000	0.000
19	B	27	GLU	-1	-0.861	-0.923	21.774	-10.689	-10.689	0.000	0.000	0.000	0.000
20	B	28	LYS	1	0.855	0.906	25.421	11.124	11.124	0.000	0.000	0.000	0.000
21	B	29	VAL	0	-0.021	-0.002	22.300	0.420	0.420	0.000	0.000	0.000	0.000
22	B	30	GLN	0	-0.018	-0.013	24.398	-0.297	-0.297	0.000	0.000	0.000	0.000
23	B	31	ALA	0	-0.053	-0.034	25.405	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	32	GLY	0	0.042	0.039	22.006	-0.039	-0.039	0.000	0.000	0.000	0.000
25	B	33	GLU	-1	-0.939	-0.960	18.873	-15.315	-15.315	0.000	0.000	0.000	0.000
26	B	34	ILE	0	-0.063	-0.041	16.380	-0.138	-0.138	0.000	0.000	0.000	0.000
27	B	35	ASN	0	-0.012	-0.007	13.410	1.697	1.697	0.000	0.000	0.000	0.000
28	B	36	GLU	-1	-0.917	-0.961	11.187	-21.755	-21.755	0.000	0.000	0.000	0.000
29	B	37	SER	0	-0.002	0.013	8.966	0.082	0.082	0.000	0.000	0.000	0.000
30	B	38	ILE	0	-0.036	-0.019	2.794	-5.271	-4.557	0.617	-0.306	-1.025	-0.004
31	B	39	GLU	-1	-0.891	-0.933	5.970	-31.894	-31.894	0.000	0.000	0.000	0.000
32	B	40	PHE	0	-0.033	-0.038	2.277	-28.371	-25.895	7.697	-3.311	-6.862	-0.048
33	B	41	ARG	1	0.877	0.947	4.390	31.374	31.480	-0.001	-0.027	-0.078	0.000
34	B	42	ASN	0	-0.003	-0.005	5.438	-5.556	-5.556	0.000	0.000	0.000	0.000
35	B	43	GLN	0	0.032	0.001	8.206	2.362	2.362	0.000	0.000	0.000	0.000
36	B	44	ILE	0	0.018	-0.001	11.727	-0.477	-0.477	0.000	0.000	0.000	0.000
37	B	45	THR	0	-0.003	0.017	10.068	1.713	1.713	0.000	0.000	0.000	0.000
38	B	46	THR	0	-0.003	0.008	8.738	-2.450	-2.450	0.000	0.000	0.000	0.000
39	B	47	PHE	0	-0.045	-0.027	5.800	3.954	3.954	0.000	0.000	0.000	0.000
40	B	48	VAL	0	0.047	0.013	6.721	-5.415	-5.415	0.000	0.000	0.000	0.000
41	B	49	HIS	0	-0.041	-0.014	5.267	4.412	4.412	0.000	0.000	0.000	0.000
42	B	50	ASP	-1	-0.846	-0.926	7.915	-23.177	-23.177	0.000	0.000	0.000	0.000
43	B	51	ASN	0	-0.025	-0.027	9.278	3.156	3.156	0.000	0.000	0.000	0.000
44	B	52	PRO	0	0.012	0.016	8.062	-4.410	-4.410	0.000	0.000	0.000	0.000
45	B	53	ILE	0	-0.022	-0.004	1.958	-6.145	-6.191	2.661	-1.013	-1.602	-0.015
46	B	54	ILE	0	-0.006	-0.009	6.434	0.754	0.754	0.000	0.000	0.000	0.000
47	B	55	THR	0	-0.077	-0.043	2.629	-8.359	-7.507	0.128	-0.279	-0.701	-0.003
48	B	56	GLU	-1	-0.868	-0.921	5.972	-22.947	-22.947	0.000	0.000	0.000	0.000
49	B	57	GLN	0	-0.121	-0.078	7.268	-2.327	-2.327	0.000	0.000	0.000	0.000
50	B	58	LEU	0	-0.006	0.003	10.467	1.530	1.530	0.000	0.000	0.000	0.000
51	B	59	ILE	0	0.020	-0.008	12.591	-0.457	-0.457	0.000	0.000	0.000	0.000
52	B	60	GLY	0	-0.030	-0.011	13.667	0.855	0.855	0.000	0.000	0.000	0.000
53	B	61	ASP	-1	-0.836	-0.909	10.855	-20.696	-20.696	0.000	0.000	0.000	0.000
54	B	62	SER	0	-0.037	-0.028	12.872	0.471	0.471	0.000	0.000	0.000	0.000
55	B	63	PRO	0	-0.029	0.006	12.240	0.322	0.322	0.000	0.000	0.000	0.000
56	B	64	GLN	0	0.015	0.001	14.701	0.816	0.816	0.000	0.000	0.000	0.000
57	B	65	PRO	0	0.023	0.017	18.412	-0.230	-0.230	0.000	0.000	0.000	0.000
58	B	66	SER	0	-0.008	-0.014	19.665	0.188	0.188	0.000	0.000	0.000	0.000
59	B	67	GLY	0	-0.046	-0.020	21.634	0.423	0.423	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.842	-0.928	23.640	-11.606	-11.606	0.000	0.000	0.000	0.000
61	B	69	VAL	0	0.012	-0.006	22.282	0.320	0.320	0.000	0.000	0.000	0.000
62	B	70	ARG	1	0.958	0.983	25.398	10.021	10.021	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.032	-0.005	28.314	0.412	0.412	0.000	0.000	0.000	0.000
64	B	72	VAL	0	-0.059	-0.030	27.266	0.244	0.244	0.000	0.000	0.000	0.000
65	B	73	SER	0	-0.055	-0.024	25.497	-0.074	-0.074	0.000	0.000	0.000	0.000
66	B	74	ASP	-1	-0.792	-0.887	27.428	-9.413	-9.413	0.000	0.000	0.000	0.000
67	B	75	ALA	0	-0.014	-0.003	27.515	-0.338	-0.338	0.000	0.000	0.000	0.000
68	B	76	ARG	1	0.881	0.953	28.264	9.129	9.129	0.000	0.000	0.000	0.000
69	B	77	THR	0	0.024	0.008	23.283	-0.163	-0.163	0.000	0.000	0.000	0.000
70	B	78	HIS	0	-0.045	-0.039	25.075	0.349	0.349	0.000	0.000	0.000	0.000
71	B	79	SER	0	-0.039	-0.041	23.483	-0.549	-0.549	0.000	0.000	0.000	0.000
72	B	80	ILE	0	0.042	-0.004	22.919	0.385	0.385	0.000	0.000	0.000	0.000
73	B	81	ILE	0	0.033	0.019	26.130	0.382	0.382	0.000	0.000	0.000	0.000
74	B	82	ASP	-1	-0.789	-0.868	27.117	-10.564	-10.564	0.000	0.000	0.000	0.000
75	B	83	PHE	0	-0.022	-0.028	27.308	0.333	0.333	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.028	-0.008	29.712	0.321	0.321	0.000	0.000	0.000	0.000
77	B	85	GLU	-1	-0.912	-0.964	32.259	-9.082	-9.082	0.000	0.000	0.000	0.000
78	B	86	ARG	1	0.823	0.913	30.328	9.935	9.935	0.000	0.000	0.000	0.000
79	B	87	PRO	0	-0.027	-0.019	35.981	0.075	0.075	0.000	0.000	0.000	0.000
80	B	88	GLN	0	-0.014	0.015	37.701	-0.130	-0.130	0.000	0.000	0.000	0.000
81	B	89	PHE	0	-0.004	-0.012	40.773	0.137	0.137	0.000	0.000	0.000	0.000
82	B	90	ILE	0	-0.035	-0.016	42.100	-0.033	-0.033	0.000	0.000	0.000	0.000
83	B	91	GLY	0	0.019	0.005	45.339	0.033	0.033	0.000	0.000	0.000	0.000
84	B	92	SER	0	-0.039	-0.029	48.837	0.065	0.065	0.000	0.000	0.000	0.000
85	B	93	PHE	0	-0.012	0.001	49.835	0.039	0.039	0.000	0.000	0.000	0.000
86	B	94	LEU	0	0.023	0.023	55.128	0.052	0.052	0.000	0.000	0.000	0.000
87	B	95	TRP	0	-0.012	-0.005	58.900	-0.014	-0.014	0.000	0.000	0.000	0.000
88	B	96	ASN	0	0.011	0.000	61.286	0.099	0.099	0.000	0.000	0.000	0.000
89	B	97	THR	0	0.021	0.021	65.002	-0.005	-0.005	0.000	0.000	0.000	0.000
90	B	98	SER	0	-0.087	-0.049	68.027	0.051	0.051	0.000	0.000	0.000	0.000
91	B	99	ASP	-1	-0.807	-0.896	63.293	-5.109	-5.109	0.000	0.000	0.000	0.000
92	B	100	ILE	0	0.020	-0.003	66.196	0.003	0.003	0.000	0.000	0.000	0.000
93	B	101	GLU	-1	-0.908	-0.971	65.778	-4.825	-4.825	0.000	0.000	0.000	0.000
94	B	102	ASN	0	0.007	0.003	62.018	-0.052	-0.052	0.000	0.000	0.000	0.000
95	B	103	LYS	1	0.828	0.947	60.504	5.204	5.204	0.000	0.000	0.000	0.000
96	B	104	GLU	-1	-0.866	-0.921	55.713	-5.846	-5.846	0.000	0.000	0.000	0.000
97	B	105	ILE	0	-0.057	-0.035	55.540	0.033	0.033	0.000	0.000	0.000	0.000
98	B	106	PHE	0	0.016	-0.007	50.502	-0.063	-0.063	0.000	0.000	0.000	0.000
99	B	107	SER	0	0.031	0.016	51.893	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	108	LEU	0	-0.029	-0.013	46.971	-0.065	-0.065	0.000	0.000	0.000	0.000
101	B	109	LYS	1	0.842	0.899	44.953	6.694	6.694	0.000	0.000	0.000	0.000
102	B	110	LEU	0	-0.029	0.020	41.378	-0.096	-0.096	0.000	0.000	0.000	0.000
103	B	111	PRO	0	0.048	0.016	37.195	0.033	0.033	0.000	0.000	0.000	0.000
104	B	112	ASP	-1	-0.804	-0.904	39.677	-7.821	-7.821	0.000	0.000	0.000	0.000
105	B	113	ALA	0	0.004	0.007	41.433	-0.033	-0.033	0.000	0.000	0.000	0.000
106	B	114	LEU	0	0.019	0.011	38.664	0.056	0.056	0.000	0.000	0.000	0.000
107	B	115	MET	0	-0.039	0.012	34.437	-0.291	-0.291	0.000	0.000	0.000	0.000
108	B	116	SER	0	0.008	-0.017	36.874	-0.046	-0.046	0.000	0.000	0.000	0.000
109	B	117	PRO	0	0.027	0.006	35.291	-0.204	-0.204	0.000	0.000	0.000	0.000
110	B	118	MET	0	0.035	0.036	32.553	-0.329	-0.329	0.000	0.000	0.000	0.000
111	B	119	ILE	0	0.020	0.023	31.716	-0.391	-0.391	0.000	0.000	0.000	0.000
112	B	120	ARG	1	0.882	0.915	31.509	8.292	8.292	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.880	-0.950	29.080	-10.361	-10.361	0.000	0.000	0.000	0.000
114	B	122	LYS	1	0.775	0.880	26.560	10.247	10.247	0.000	0.000	0.000	0.000
115	B	123	LEU	0	0.012	0.013	26.884	-0.322	-0.322	0.000	0.000	0.000	0.000
116	B	124	SER	0	-0.040	-0.022	26.648	0.012	0.012	0.000	0.000	0.000	0.000
117	B	125	GLY	0	0.026	0.028	24.151	-0.414	-0.414	0.000	0.000	0.000	0.000
118	B	126	PHE	0	-0.041	-0.018	22.802	-0.584	-0.584	0.000	0.000	0.000	0.000
119	B	127	THR	0	-0.003	-0.017	26.420	0.241	0.241	0.000	0.000	0.000	0.000
120	B	128	SER	0	-0.024	-0.027	28.970	0.351	0.351	0.000	0.000	0.000	0.000
121	B	129	PHE	0	0.012	0.003	29.633	-0.368	-0.368	0.000	0.000	0.000	0.000
122	B	130	SER	0	0.006	0.008	31.743	0.266	0.266	0.000	0.000	0.000	0.000
123	B	131	ALA	0	-0.023	-0.011	33.390	-0.270	-0.270	0.000	0.000	0.000	0.000
124	B	132	SER	0	-0.004	-0.024	35.822	0.248	0.248	0.000	0.000	0.000	0.000
125	B	133	THR	0	-0.071	-0.047	38.238	-0.164	-0.164	0.000	0.000	0.000	0.000
126	B	134	VAL	0	0.015	0.018	40.738	0.203	0.203	0.000	0.000	0.000	0.000
127	B	135	PHE	0	0.044	0.012	43.010	-0.060	-0.060	0.000	0.000	0.000	0.000
128	B	136	HIS	1	0.789	0.880	42.795	7.098	7.098	0.000	0.000	0.000	0.000
129	B	137	ILE	0	-0.014	-0.002	47.838	-0.028	-0.028	0.000	0.000	0.000	0.000
130	B	138	GLN	0	-0.019	-0.029	48.241	0.096	0.096	0.000	0.000	0.000	0.000
131	B	139	VAL	0	0.009	-0.005	52.957	0.015	0.015	0.000	0.000	0.000	0.000
132	B	140	ASN	0	-0.025	-0.002	53.755	0.081	0.081	0.000	0.000	0.000	0.000
133	B	141	ALA	0	0.020	0.021	57.788	0.041	0.041	0.000	0.000	0.000	0.000
134	B	142	HIS	0	0.008	-0.003	61.445	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	143	PRO	0	0.014	-0.021	64.207	0.026	0.026	0.000	0.000	0.000	0.000
136	B	144	PHE	0	-0.049	-0.006	66.717	0.058	0.058	0.000	0.000	0.000	0.000
137	B	145	GLN	0	0.034	0.021	64.392	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	146	CYS	0	-0.035	0.004	66.254	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	147	GLY	0	0.100	0.041	65.286	0.020	0.020	0.000	0.000	0.000	0.000
140	B	148	ARG	1	0.785	0.880	61.706	5.066	5.066	0.000	0.000	0.000	0.000
141	B	149	LEU	0	0.027	0.027	57.517	0.021	0.021	0.000	0.000	0.000	0.000
142	B	150	VAL	0	0.004	0.003	56.572	0.003	0.003	0.000	0.000	0.000	0.000
143	B	151	LEU	0	-0.018	0.001	49.587	-0.033	-0.033	0.000	0.000	0.000	0.000
144	B	152	ALA	0	0.056	0.009	52.916	0.014	0.014	0.000	0.000	0.000	0.000
145	B	153	ALA	0	-0.006	0.003	48.420	-0.099	-0.099	0.000	0.000	0.000	0.000
146	B	154	VAL	0	0.003	0.002	49.765	0.112	0.112	0.000	0.000	0.000	0.000
147	B	155	PRO	0	0.033	0.010	47.027	-0.114	-0.114	0.000	0.000	0.000	0.000
148	B	156	VAL	0	0.005	-0.024	44.390	0.120	0.120	0.000	0.000	0.000	0.000
149	B	157	PRO	0	0.020	0.019	46.617	0.102	0.102	0.000	0.000	0.000	0.000
150	B	158	ASP	-1	-0.817	-0.900	47.189	-6.634	-6.634	0.000	0.000	0.000	0.000
151	B	159	ILE	0	-0.037	-0.013	45.878	0.004	0.004	0.000	0.000	0.000	0.000
152	B	160	LEU	0	-0.026	0.010	49.838	0.075	0.075	0.000	0.000	0.000	0.000
153	B	161	PRO	0	-0.019	-0.020	52.457	0.069	0.069	0.000	0.000	0.000	0.000
154	B	162	LEU	0	0.070	0.023	55.804	0.040	0.040	0.000	0.000	0.000	0.000
155	B	163	HIS	0	-0.002	0.007	57.966	0.051	0.051	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.928	0.967	55.818	5.537	5.537	0.000	0.000	0.000	0.000
157	B	165	LEU	0	0.033	0.012	53.186	0.031	0.031	0.000	0.000	0.000	0.000
158	B	166	ASN	0	0.011	0.005	57.232	-0.023	-0.023	0.000	0.000	0.000	0.000
159	B	167	MET	0	-0.005	0.009	60.891	0.087	0.087	0.000	0.000	0.000	0.000
160	B	168	LEU	0	0.000	0.008	55.245	0.042	0.042	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.066	-0.035	59.693	0.025	0.025	0.000	0.000	0.000	0.000
162	B	170	PHE	0	-0.037	-0.033	61.639	0.067	0.067	0.000	0.000	0.000	0.000
163	B	171	ASP	-1	-0.769	-0.873	63.768	-4.871	-4.871	0.000	0.000	0.000	0.000
164	B	172	VAL	0	0.037	0.041	61.855	-0.099	-0.099	0.000	0.000	0.000	0.000
165	B	173	SER	0	0.034	0.009	62.168	-0.068	-0.068	0.000	0.000	0.000	0.000
166	B	174	ASN	0	-0.083	-0.054	61.055	-0.123	-0.123	0.000	0.000	0.000	0.000
167	B	175	VAL	0	-0.006	0.002	56.996	-0.113	-0.113	0.000	0.000	0.000	0.000
168	B	176	ILE	0	-0.024	-0.013	57.757	-0.100	-0.100	0.000	0.000	0.000	0.000
169	B	177	THR	0	-0.063	-0.043	59.322	-0.030	-0.030	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.063	-0.009	54.047	-0.068	-0.068	0.000	0.000	0.000	0.000
171	B	179	PRO	0	-0.011	-0.017	50.772	0.045	0.045	0.000	0.000	0.000	0.000
172	B	180	HIS	0	-0.034	-0.018	52.525	0.001	0.001	0.000	0.000	0.000	0.000
173	B	181	VAL	0	0.003	0.018	52.003	0.014	0.014	0.000	0.000	0.000	0.000
174	B	182	GLN	0	-0.008	-0.018	54.792	0.107	0.107	0.000	0.000	0.000	0.000
175	B	183	LEU	0	0.014	0.014	55.130	-0.060	-0.060	0.000	0.000	0.000	0.000
176	B	184	ASP	-1	-0.771	-0.857	58.115	-4.896	-4.896	0.000	0.000	0.000	0.000
177	B	185	ILE	0	-0.016	-0.009	59.799	-0.032	-0.032	0.000	0.000	0.000	0.000
178	B	186	SER	0	-0.042	-0.033	61.444	0.041	0.041	0.000	0.000	0.000	0.000
179	B	187	LYS	1	0.796	0.904	61.595	4.918	4.918	0.000	0.000	0.000	0.000
180	B	188	GLU	-1	-0.828	-0.917	56.272	-5.409	-5.409	0.000	0.000	0.000	0.000
181	B	189	THR	0	-0.028	-0.009	53.757	0.007	0.007	0.000	0.000	0.000	0.000
182	B	190	GLU	-1	-0.790	-0.898	47.851	-6.655	-6.655	0.000	0.000	0.000	0.000
183	B	191	VAL	0	-0.020	0.002	51.951	0.042	0.042	0.000	0.000	0.000	0.000
184	B	192	LEU	0	-0.013	-0.013	45.928	-0.092	-0.092	0.000	0.000	0.000	0.000
185	B	193	LEU	0	-0.001	-0.002	47.528	0.101	0.101	0.000	0.000	0.000	0.000
186	B	194	LYS	1	0.806	0.897	38.531	7.842	7.842	0.000	0.000	0.000	0.000
187	B	195	ILE	0	-0.010	-0.003	43.729	0.142	0.142	0.000	0.000	0.000	0.000
188	B	196	PRO	0	0.013	0.006	40.980	-0.197	-0.197	0.000	0.000	0.000	0.000
189	B	197	TYR	0	-0.043	-0.036	38.003	0.076	0.076	0.000	0.000	0.000	0.000
190	B	198	VAL	0	-0.020	-0.019	40.111	0.011	0.011	0.000	0.000	0.000	0.000
191	B	199	SER	0	0.032	0.012	40.135	0.132	0.132	0.000	0.000	0.000	0.000
192	B	200	PRO	0	-0.023	0.001	41.420	-0.058	-0.058	0.000	0.000	0.000	0.000
193	B	201	PHE	0	0.031	0.028	37.374	-0.119	-0.119	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.035	0.009	33.459	0.043	0.043	0.000	0.000	0.000	0.000
195	B	203	GLN	0	-0.063	-0.023	29.153	-0.235	-0.235	0.000	0.000	0.000	0.000
196	B	204	TYR	0	0.004	-0.013	34.723	0.079	0.079	0.000	0.000	0.000	0.000
197	B	205	ASP	-1	-0.760	-0.862	34.101	-9.593	-9.593	0.000	0.000	0.000	0.000
198	B	206	LEU	0	-0.020	-0.015	30.448	0.296	0.296	0.000	0.000	0.000	0.000
199	B	207	VAL	0	-0.028	-0.002	30.967	0.022	0.022	0.000	0.000	0.000	0.000
200	B	208	THR	0	-0.056	-0.072	33.982	0.274	0.274	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.796	0.898	37.204	8.167	8.167	0.000	0.000	0.000	0.000
202	B	210	PHE	0	-0.022	0.001	39.105	0.287	0.287	0.000	0.000	0.000	0.000
203	B	211	THR	0	-0.007	-0.007	40.988	0.017	0.017	0.000	0.000	0.000	0.000
204	B	212	PRO	0	0.004	0.006	41.472	-0.181	-0.181	0.000	0.000	0.000	0.000
205	B	213	TRP	0	0.054	0.008	37.209	0.115	0.115	0.000	0.000	0.000	0.000
206	B	214	ALA	0	-0.005	-0.005	42.635	0.151	0.151	0.000	0.000	0.000	0.000
207	B	215	ALA	0	-0.008	0.007	45.356	-0.108	-0.108	0.000	0.000	0.000	0.000
208	B	216	PHE	0	0.031	0.023	44.174	0.089	0.089	0.000	0.000	0.000	0.000
209	B	217	LEU	0	-0.024	-0.015	49.127	0.007	0.007	0.000	0.000	0.000	0.000
210	B	218	ALA	0	0.018	0.019	52.718	0.015	0.015	0.000	0.000	0.000	0.000
211	B	219	HIS	1	0.776	0.856	55.122	5.558	5.558	0.000	0.000	0.000	0.000
212	B	220	VAL	0	-0.008	0.009	58.901	-0.020	-0.020	0.000	0.000	0.000	0.000
213	B	221	TYR	0	-0.026	-0.023	62.027	0.000	0.000	0.000	0.000	0.000	0.000
214	B	222	ALA	0	0.026	0.006	63.847	0.086	0.086	0.000	0.000	0.000	0.000
215	B	223	PRO	0	0.039	0.020	65.314	-0.077	-0.077	0.000	0.000	0.000	0.000
216	B	224	LEU	0	-0.041	-0.003	64.094	0.017	0.017	0.000	0.000	0.000	0.000
217	B	225	ASN	0	0.000	-0.022	66.537	0.094	0.094	0.000	0.000	0.000	0.000
218	B	226	THR	0	0.011	-0.024	68.605	-0.056	-0.056	0.000	0.000	0.000	0.000
219	B	227	PRO	0	-0.013	-0.002	71.429	0.030	0.030	0.000	0.000	0.000	0.000
220	B	228	SER	0	-0.010	0.003	72.193	0.066	0.066	0.000	0.000	0.000	0.000
221	B	229	ALA	0	0.017	0.014	71.158	-0.051	-0.051	0.000	0.000	0.000	0.000
222	B	230	ALA	0	0.015	0.002	67.271	0.002	0.002	0.000	0.000	0.000	0.000
223	B	231	SER	0	0.017	-0.005	62.964	0.008	0.008	0.000	0.000	0.000	0.000
224	B	232	LEU	0	-0.063	-0.023	60.029	0.011	0.011	0.000	0.000	0.000	0.000
225	B	233	GLN	0	-0.014	-0.012	55.060	0.086	0.086	0.000	0.000	0.000	0.000
226	B	234	VAL	0	0.019	0.006	53.958	-0.017	-0.017	0.000	0.000	0.000	0.000
227	B	235	ASN	0	0.035	0.033	50.587	-0.044	-0.044	0.000	0.000	0.000	0.000
228	B	236	VAL	0	-0.006	0.009	46.981	0.034	0.034	0.000	0.000	0.000	0.000
229	B	237	PHE	0	0.001	0.005	43.283	-0.106	-0.106	0.000	0.000	0.000	0.000
230	B	238	ALA	0	-0.013	-0.012	42.677	0.097	0.097	0.000	0.000	0.000	0.000
231	B	239	HIS	0	0.000	0.011	37.780	0.002	0.002	0.000	0.000	0.000	0.000
232	B	240	PHE	0	-0.004	-0.005	35.086	0.147	0.147	0.000	0.000	0.000	0.000
233	B	241	GLU	-1	-0.737	-0.856	35.391	-7.917	-7.917	0.000	0.000	0.000	0.000
234	B	242	ASP	-1	-0.808	-0.869	33.794	-8.336	-8.336	0.000	0.000	0.000	0.000
235	B	243	ILE	0	-0.022	-0.006	29.804	-0.026	-0.026	0.000	0.000	0.000	0.000
236	B	244	LYS	1	0.856	0.932	29.336	9.060	9.060	0.000	0.000	0.000	0.000
237	B	245	LEU	0	0.032	0.018	24.907	0.275	0.275	0.000	0.000	0.000	0.000
238	B	246	GLY	0	0.050	0.045	27.517	0.026	0.026	0.000	0.000	0.000	0.000
239	B	247	PHE	0	-0.029	-0.013	21.198	-0.520	-0.520	0.000	0.000	0.000	0.000
240	B	248	PRO	0	0.031	0.006	19.753	0.331	0.331	0.000	0.000	0.000	0.000
241	B	249	THR	0	-0.036	-0.014	22.451	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	250	SER	0	0.019	0.012	23.216	-0.064	-0.064	0.000	0.000	0.000	0.000
243	B	251	ALA	0	-0.035	-0.014	24.729	0.357	0.357	0.000	0.000	0.000	0.000
244	B	252	ILE	0	0.006	-0.002	28.398	-0.111	-0.111	0.000	0.000	0.000	0.000
245	B	253	VAL	0	0.024	0.016	30.060	0.227	0.227	0.000	0.000	0.000	0.000
246	B	254	ALA	0	0.021	0.022	32.494	0.172	0.172	0.000	0.000	0.000	0.000
247	B	255	GLN	0	0.011	0.012	36.003	0.323	0.323	0.000	0.000	0.000	0.000

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