FMO DATABASE

FMODB ID: QV85Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2679367.83693
FMO2-HF: Nuclear repulsion	2583440.289955
FMO2-HF: Total energy	-95927.546976
FMO2-MP2: Total energy	-96210.897406

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.
-193.982	-181.673	11.184	-7.401	-16.092	-0.079

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 : 0.933 / q_NPA : 0.967

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	0.000	0.000	2.712	1.467	4.762	0.219	-1.136	-2.378	0.003
4	B	12	ASN	0	-0.043	-0.037	4.272	0.600	0.871	-0.001	-0.009	-0.261	0.000
5	B	13	VAL	0	-0.017	0.015	2.343	-1.217	-0.074	2.757	-0.857	-3.043	-0.002
6	B	14	ASN	0	0.012	0.007	4.491	2.077	2.150	-0.001	-0.014	-0.058	0.000
7	B	15	SER	0	0.016	0.001	6.165	3.894	3.894	0.000	0.000	0.000	0.000
8	B	16	SER	0	-0.003	-0.028	2.592	-16.614	-14.831	1.307	-1.058	-2.033	-0.013
9	B	17	GLN	0	-0.040	-0.015	4.645	4.906	4.981	-0.001	-0.010	-0.063	0.000
10	B	18	ASP	-1	-0.848	-0.888	6.433	-34.082	-34.082	0.000	0.000	0.000	0.000
11	B	19	THR	0	0.040	0.011	7.251	2.026	2.026	0.000	0.000	0.000	0.000
12	B	20	THR	0	0.043	0.020	10.110	2.414	2.414	0.000	0.000	0.000	0.000
13	B	21	PHE	0	-0.028	-0.033	12.178	2.077	2.077	0.000	0.000	0.000	0.000
14	B	22	GLU	-1	-0.886	-0.929	13.212	-20.917	-20.917	0.000	0.000	0.000	0.000
15	B	23	GLN	0	0.041	0.024	15.145	0.844	0.844	0.000	0.000	0.000	0.000
16	B	24	ARG	1	0.799	0.879	17.947	15.192	15.192	0.000	0.000	0.000	0.000
17	B	25	SER	0	-0.029	-0.007	18.060	0.335	0.335	0.000	0.000	0.000	0.000
18	B	26	GLN	0	-0.037	-0.007	18.052	0.632	0.632	0.000	0.000	0.000	0.000
19	B	27	GLU	-1	-0.844	-0.915	22.140	-10.495	-10.495	0.000	0.000	0.000	0.000
20	B	28	LYS	1	0.829	0.889	25.752	10.855	10.855	0.000	0.000	0.000	0.000
21	B	29	VAL	0	-0.013	0.009	22.885	0.301	0.301	0.000	0.000	0.000	0.000
22	B	30	GLN	0	-0.010	-0.006	25.257	-0.101	-0.101	0.000	0.000	0.000	0.000
23	B	31	ALA	0	-0.063	-0.038	25.119	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	32	GLY	0	0.028	0.022	21.606	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	33	GLU	-1	-0.929	-0.964	18.811	-15.139	-15.139	0.000	0.000	0.000	0.000
26	B	34	ILE	0	-0.076	-0.036	16.359	-0.390	-0.390	0.000	0.000	0.000	0.000
27	B	35	ASN	0	0.006	-0.011	13.513	1.499	1.499	0.000	0.000	0.000	0.000
28	B	36	GLU	-1	-0.919	-0.953	11.418	-21.560	-21.560	0.000	0.000	0.000	0.000
29	B	37	SER	0	0.006	0.000	9.317	0.771	0.771	0.000	0.000	0.000	0.000
30	B	38	ILE	0	-0.072	-0.033	2.534	-6.016	-5.569	0.983	-0.307	-1.123	-0.005
31	B	39	GLU	-1	-0.889	-0.936	5.974	-29.851	-29.851	0.000	0.000	0.000	0.000
32	B	40	PHE	0	-0.040	-0.037	2.638	-24.936	-21.752	5.103	-3.154	-5.134	-0.049
33	B	41	ARG	1	0.929	0.986	4.932	29.836	29.892	-0.001	-0.002	-0.053	0.000
34	B	42	ASN	0	0.013	0.002	5.397	-7.580	-7.580	0.000	0.000	0.000	0.000
35	B	43	GLN	0	-0.004	-0.015	8.214	2.864	2.864	0.000	0.000	0.000	0.000
36	B	44	ILE	0	-0.012	-0.020	11.922	-0.132	-0.132	0.000	0.000	0.000	0.000
37	B	45	THR	0	-0.003	0.012	10.025	2.086	2.086	0.000	0.000	0.000	0.000
38	B	46	THR	0	-0.016	-0.011	8.471	-2.211	-2.211	0.000	0.000	0.000	0.000
39	B	47	PHE	0	-0.054	-0.022	5.697	3.907	3.907	0.000	0.000	0.000	0.000
40	B	48	VAL	0	0.054	0.013	7.028	-4.272	-4.272	0.000	0.000	0.000	0.000
41	B	49	HIS	0	-0.049	-0.027	4.982	5.111	5.111	0.000	0.000	0.000	0.000
42	B	50	ASP	-1	-0.826	-0.914	8.403	-22.336	-22.336	0.000	0.000	0.000	0.000
43	B	51	ASN	0	0.004	-0.001	9.658	2.933	2.933	0.000	0.000	0.000	0.000
44	B	52	PRO	0	-0.012	0.005	8.560	-4.038	-4.038	0.000	0.000	0.000	0.000
45	B	53	ILE	0	-0.012	0.002	2.334	-5.147	-4.084	0.618	-0.566	-1.114	-0.010
46	B	54	ILE	0	-0.007	-0.008	6.739	-0.071	-0.071	0.000	0.000	0.000	0.000
47	B	55	THR	0	-0.080	-0.044	2.666	-7.100	-6.181	0.201	-0.288	-0.832	-0.003
48	B	56	GLU	-1	-0.867	-0.929	6.066	-22.679	-22.679	0.000	0.000	0.000	0.000
49	B	57	GLN	0	-0.118	-0.057	7.474	-1.945	-1.945	0.000	0.000	0.000	0.000
50	B	58	LEU	0	0.002	0.013	10.367	1.446	1.446	0.000	0.000	0.000	0.000
51	B	59	ILE	0	0.042	-0.001	12.366	-0.581	-0.581	0.000	0.000	0.000	0.000
52	B	60	GLY	0	-0.041	-0.023	13.484	0.627	0.627	0.000	0.000	0.000	0.000
53	B	61	ASP	-1	-0.895	-0.946	10.473	-21.217	-21.217	0.000	0.000	0.000	0.000
54	B	62	SER	0	-0.017	-0.008	12.147	0.145	0.145	0.000	0.000	0.000	0.000
55	B	63	PRO	0	-0.008	0.006	11.842	0.364	0.364	0.000	0.000	0.000	0.000
56	B	64	GLN	0	0.003	-0.004	14.247	0.997	0.997	0.000	0.000	0.000	0.000
57	B	65	PRO	0	0.028	0.022	17.946	-0.278	-0.278	0.000	0.000	0.000	0.000
58	B	66	SER	0	0.013	-0.013	19.390	0.297	0.297	0.000	0.000	0.000	0.000
59	B	67	GLY	0	-0.051	-0.025	21.319	0.379	0.379	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.858	-0.932	23.120	-11.710	-11.710	0.000	0.000	0.000	0.000
61	B	69	VAL	0	-0.007	-0.007	22.802	0.280	0.280	0.000	0.000	0.000	0.000
62	B	70	ARG	1	0.960	0.984	25.539	9.983	9.983	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.040	-0.019	28.271	0.269	0.269	0.000	0.000	0.000	0.000
64	B	72	VAL	0	-0.032	-0.015	27.196	0.241	0.241	0.000	0.000	0.000	0.000
65	B	73	SER	0	-0.049	-0.010	25.529	-0.049	-0.049	0.000	0.000	0.000	0.000
66	B	74	ASP	-1	-0.789	-0.887	27.540	-9.476	-9.476	0.000	0.000	0.000	0.000
67	B	75	ALA	0	-0.026	-0.014	27.570	-0.311	-0.311	0.000	0.000	0.000	0.000
68	B	76	ARG	1	0.900	0.962	28.007	9.092	9.092	0.000	0.000	0.000	0.000
69	B	77	THR	0	0.018	0.007	23.492	-0.212	-0.212	0.000	0.000	0.000	0.000
70	B	78	HIS	0	-0.060	-0.050	25.186	0.365	0.365	0.000	0.000	0.000	0.000
71	B	79	SER	0	-0.032	-0.037	23.379	-0.542	-0.542	0.000	0.000	0.000	0.000
72	B	80	ILE	0	0.041	0.001	23.148	0.422	0.422	0.000	0.000	0.000	0.000
73	B	81	ILE	0	0.035	0.008	25.954	0.395	0.395	0.000	0.000	0.000	0.000
74	B	82	ASP	-1	-0.770	-0.853	26.928	-10.708	-10.708	0.000	0.000	0.000	0.000
75	B	83	PHE	0	-0.041	-0.039	27.452	0.424	0.424	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.050	-0.023	29.690	0.361	0.361	0.000	0.000	0.000	0.000
77	B	85	GLU	-1	-0.891	-0.947	32.150	-9.154	-9.154	0.000	0.000	0.000	0.000
78	B	86	ARG	1	0.814	0.916	30.496	10.058	10.058	0.000	0.000	0.000	0.000
79	B	87	PRO	0	-0.024	-0.009	35.762	0.081	0.081	0.000	0.000	0.000	0.000
80	B	88	GLN	0	-0.019	0.014	38.102	-0.129	-0.129	0.000	0.000	0.000	0.000
81	B	89	PHE	0	-0.017	-0.003	40.956	0.149	0.149	0.000	0.000	0.000	0.000
82	B	90	ILE	0	-0.034	-0.029	41.983	-0.051	-0.051	0.000	0.000	0.000	0.000
83	B	91	GLY	0	0.023	0.011	45.332	0.019	0.019	0.000	0.000	0.000	0.000
84	B	92	SER	0	-0.047	-0.026	48.911	0.069	0.069	0.000	0.000	0.000	0.000
85	B	93	PHE	0	-0.015	-0.010	50.087	0.033	0.033	0.000	0.000	0.000	0.000
86	B	94	LEU	0	0.029	0.031	55.205	0.041	0.041	0.000	0.000	0.000	0.000
87	B	95	TRP	0	-0.002	0.005	58.898	-0.026	-0.026	0.000	0.000	0.000	0.000
88	B	96	ASN	0	-0.001	0.002	61.245	0.108	0.108	0.000	0.000	0.000	0.000
89	B	97	THR	0	0.021	0.010	64.900	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	98	SER	0	-0.102	-0.055	68.021	0.047	0.047	0.000	0.000	0.000	0.000
91	B	99	ASP	-1	-0.822	-0.911	63.533	-5.100	-5.100	0.000	0.000	0.000	0.000
92	B	100	ILE	0	0.021	-0.001	66.565	0.032	0.032	0.000	0.000	0.000	0.000
93	B	101	GLU	-1	-0.938	-0.981	65.911	-4.842	-4.842	0.000	0.000	0.000	0.000
94	B	102	ASN	0	0.026	0.013	62.156	-0.055	-0.055	0.000	0.000	0.000	0.000
95	B	103	LYS	1	0.850	0.962	59.932	5.283	5.283	0.000	0.000	0.000	0.000
96	B	104	GLU	-1	-0.854	-0.923	56.153	-5.845	-5.845	0.000	0.000	0.000	0.000
97	B	105	ILE	0	-0.059	-0.028	55.862	0.017	0.017	0.000	0.000	0.000	0.000
98	B	106	PHE	0	0.007	-0.008	50.464	-0.059	-0.059	0.000	0.000	0.000	0.000
99	B	107	SER	0	0.040	0.017	52.174	-0.018	-0.018	0.000	0.000	0.000	0.000
100	B	108	LEU	0	-0.033	-0.011	46.942	-0.058	-0.058	0.000	0.000	0.000	0.000
101	B	109	LYS	1	0.843	0.899	45.214	6.757	6.757	0.000	0.000	0.000	0.000
102	B	110	LEU	0	-0.031	0.027	41.778	-0.110	-0.110	0.000	0.000	0.000	0.000
103	B	111	PRO	0	0.027	-0.006	37.507	0.035	0.035	0.000	0.000	0.000	0.000
104	B	112	ASP	-1	-0.844	-0.952	40.212	-7.664	-7.664	0.000	0.000	0.000	0.000
105	B	113	ALA	0	0.047	0.040	41.677	-0.057	-0.057	0.000	0.000	0.000	0.000
106	B	114	LEU	0	-0.001	-0.003	38.721	0.032	0.032	0.000	0.000	0.000	0.000
107	B	115	MET	0	-0.043	-0.001	34.597	-0.300	-0.300	0.000	0.000	0.000	0.000
108	B	116	SER	0	0.016	-0.015	37.354	-0.019	-0.019	0.000	0.000	0.000	0.000
109	B	117	PRO	0	0.048	0.008	35.550	-0.206	-0.206	0.000	0.000	0.000	0.000
110	B	118	MET	0	0.030	0.031	32.834	-0.343	-0.343	0.000	0.000	0.000	0.000
111	B	119	ILE	0	0.008	0.004	32.063	-0.388	-0.388	0.000	0.000	0.000	0.000
112	B	120	ARG	1	0.865	0.918	31.926	8.366	8.366	0.000	0.000	0.000	0.000
113	B	121	GLU	-1	-0.924	-0.981	29.372	-10.457	-10.457	0.000	0.000	0.000	0.000
114	B	122	LYS	1	0.826	0.923	26.886	10.468	10.468	0.000	0.000	0.000	0.000
115	B	123	LEU	0	0.019	0.020	27.140	-0.362	-0.362	0.000	0.000	0.000	0.000
116	B	124	SER	0	-0.022	-0.013	26.571	-0.011	-0.011	0.000	0.000	0.000	0.000
117	B	125	GLY	0	0.013	0.019	24.035	-0.410	-0.410	0.000	0.000	0.000	0.000
118	B	126	PHE	0	-0.033	-0.015	23.033	-0.586	-0.586	0.000	0.000	0.000	0.000
119	B	127	THR	0	0.000	-0.005	26.365	0.210	0.210	0.000	0.000	0.000	0.000
120	B	128	SER	0	-0.039	-0.044	28.717	0.365	0.365	0.000	0.000	0.000	0.000
121	B	129	PHE	0	0.015	0.002	29.703	-0.375	-0.375	0.000	0.000	0.000	0.000
122	B	130	SER	0	0.034	0.027	31.943	0.257	0.257	0.000	0.000	0.000	0.000
123	B	131	ALA	0	-0.029	-0.013	33.604	-0.259	-0.259	0.000	0.000	0.000	0.000
124	B	132	SER	0	-0.014	-0.030	35.973	0.260	0.260	0.000	0.000	0.000	0.000
125	B	133	THR	0	-0.065	-0.041	38.277	-0.178	-0.178	0.000	0.000	0.000	0.000
126	B	134	VAL	0	0.020	0.020	40.632	0.222	0.222	0.000	0.000	0.000	0.000
127	B	135	PHE	0	0.042	0.009	42.881	-0.078	-0.078	0.000	0.000	0.000	0.000
128	B	136	HIS	1	0.843	0.914	43.004	7.112	7.112	0.000	0.000	0.000	0.000
129	B	137	ILE	0	-0.002	0.006	47.896	-0.034	-0.034	0.000	0.000	0.000	0.000
130	B	138	GLN	0	-0.038	-0.048	48.011	0.098	0.098	0.000	0.000	0.000	0.000
131	B	139	VAL	0	0.012	-0.003	52.711	0.015	0.015	0.000	0.000	0.000	0.000
132	B	140	ASN	0	-0.037	-0.014	54.132	0.029	0.029	0.000	0.000	0.000	0.000
133	B	141	ALA	0	0.031	0.034	58.047	0.039	0.039	0.000	0.000	0.000	0.000
134	B	142	HIS	0	0.014	-0.005	61.753	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	143	PRO	0	0.031	-0.018	64.196	0.024	0.024	0.000	0.000	0.000	0.000
136	B	144	PHE	0	-0.056	-0.011	66.393	0.046	0.046	0.000	0.000	0.000	0.000
137	B	145	GLN	0	0.020	0.025	64.543	0.000	0.000	0.000	0.000	0.000	0.000
138	B	146	CYS	0	-0.010	0.014	66.107	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	147	GLY	0	0.091	0.030	64.937	0.023	0.023	0.000	0.000	0.000	0.000
140	B	148	ARG	1	0.821	0.919	61.697	5.093	5.093	0.000	0.000	0.000	0.000
141	B	149	LEU	0	0.019	0.028	57.486	0.022	0.022	0.000	0.000	0.000	0.000
142	B	150	VAL	0	0.014	0.014	56.818	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	151	LEU	0	-0.012	0.010	49.576	-0.026	-0.026	0.000	0.000	0.000	0.000
144	B	152	ALA	0	0.037	-0.003	52.942	0.004	0.004	0.000	0.000	0.000	0.000
145	B	153	ALA	0	0.003	0.008	48.406	-0.094	-0.094	0.000	0.000	0.000	0.000
146	B	154	VAL	0	-0.004	0.002	50.109	0.098	0.098	0.000	0.000	0.000	0.000
147	B	155	PRO	0	0.025	0.000	47.526	-0.120	-0.120	0.000	0.000	0.000	0.000
148	B	156	VAL	0	-0.001	-0.020	44.612	0.115	0.115	0.000	0.000	0.000	0.000
149	B	157	PRO	0	-0.001	0.009	46.614	0.116	0.116	0.000	0.000	0.000	0.000
150	B	158	ASP	-1	-0.784	-0.879	46.872	-6.683	-6.683	0.000	0.000	0.000	0.000
151	B	159	ILE	0	-0.045	-0.021	45.944	0.029	0.029	0.000	0.000	0.000	0.000
152	B	160	LEU	0	-0.031	0.012	49.758	0.097	0.097	0.000	0.000	0.000	0.000
153	B	161	PRO	0	-0.008	-0.011	52.434	0.063	0.063	0.000	0.000	0.000	0.000
154	B	162	LEU	0	0.082	0.021	55.917	0.029	0.029	0.000	0.000	0.000	0.000
155	B	163	HIS	0	0.001	0.010	58.045	0.061	0.061	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.966	0.991	55.892	5.581	5.581	0.000	0.000	0.000	0.000
157	B	165	LEU	0	0.049	0.019	53.219	0.033	0.033	0.000	0.000	0.000	0.000
158	B	166	ASN	0	0.001	-0.002	57.332	-0.019	-0.019	0.000	0.000	0.000	0.000
159	B	167	MET	0	-0.004	0.005	60.935	0.080	0.080	0.000	0.000	0.000	0.000
160	B	168	LEU	0	-0.022	-0.004	55.532	0.044	0.044	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.066	-0.038	59.916	0.033	0.033	0.000	0.000	0.000	0.000
162	B	170	PHE	0	-0.051	-0.035	61.582	0.067	0.067	0.000	0.000	0.000	0.000
163	B	171	ASP	-1	-0.811	-0.901	63.982	-4.825	-4.825	0.000	0.000	0.000	0.000
164	B	172	VAL	0	0.050	0.039	61.562	-0.094	-0.094	0.000	0.000	0.000	0.000
165	B	173	SER	0	0.036	0.012	62.172	-0.067	-0.067	0.000	0.000	0.000	0.000
166	B	174	ASN	0	-0.114	-0.071	60.952	-0.072	-0.072	0.000	0.000	0.000	0.000
167	B	175	VAL	0	-0.012	-0.011	56.959	-0.114	-0.114	0.000	0.000	0.000	0.000
168	B	176	ILE	0	-0.013	-0.006	57.709	-0.097	-0.097	0.000	0.000	0.000	0.000
169	B	177	THR	0	-0.050	-0.022	59.084	-0.046	-0.046	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.065	-0.008	54.115	-0.075	-0.075	0.000	0.000	0.000	0.000
171	B	179	PRO	0	0.005	0.004	50.702	0.046	0.046	0.000	0.000	0.000	0.000
172	B	180	HIS	0	-0.019	-0.028	52.773	0.016	0.016	0.000	0.000	0.000	0.000
173	B	181	VAL	0	0.006	0.010	51.581	0.025	0.025	0.000	0.000	0.000	0.000
174	B	182	GLN	0	-0.010	-0.014	54.575	0.086	0.086	0.000	0.000	0.000	0.000
175	B	183	LEU	0	0.001	0.011	55.190	-0.038	-0.038	0.000	0.000	0.000	0.000
176	B	184	ASP	-1	-0.780	-0.880	58.014	-4.921	-4.921	0.000	0.000	0.000	0.000
177	B	185	ILE	0	-0.030	-0.024	59.583	-0.031	-0.031	0.000	0.000	0.000	0.000
178	B	186	SER	0	-0.051	-0.025	61.210	0.024	0.024	0.000	0.000	0.000	0.000
179	B	187	LYS	1	0.799	0.906	61.419	4.951	4.951	0.000	0.000	0.000	0.000
180	B	188	GLU	-1	-0.820	-0.913	56.091	-5.426	-5.426	0.000	0.000	0.000	0.000
181	B	189	THR	0	-0.022	-0.004	53.291	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	190	GLU	-1	-0.824	-0.918	48.391	-6.631	-6.631	0.000	0.000	0.000	0.000
183	B	191	VAL	0	-0.006	0.009	51.912	0.035	0.035	0.000	0.000	0.000	0.000
184	B	192	LEU	0	-0.017	-0.016	45.583	-0.095	-0.095	0.000	0.000	0.000	0.000
185	B	193	LEU	0	-0.022	0.002	47.723	0.081	0.081	0.000	0.000	0.000	0.000
186	B	194	LYS	1	0.814	0.897	38.774	7.840	7.840	0.000	0.000	0.000	0.000
187	B	195	ILE	0	-0.028	-0.011	43.720	0.132	0.132	0.000	0.000	0.000	0.000
188	B	196	PRO	0	0.027	0.016	40.931	-0.195	-0.195	0.000	0.000	0.000	0.000
189	B	197	TYR	0	-0.040	-0.035	38.240	0.086	0.086	0.000	0.000	0.000	0.000
190	B	198	VAL	0	-0.025	-0.024	40.247	-0.010	-0.010	0.000	0.000	0.000	0.000
191	B	199	SER	0	0.008	-0.001	40.482	0.149	0.149	0.000	0.000	0.000	0.000
192	B	200	PRO	0	-0.002	0.010	41.394	-0.079	-0.079	0.000	0.000	0.000	0.000
193	B	201	PHE	0	0.025	0.023	37.506	-0.129	-0.129	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.043	0.016	33.566	0.041	0.041	0.000	0.000	0.000	0.000
195	B	203	GLN	0	-0.064	-0.026	29.343	-0.209	-0.209	0.000	0.000	0.000	0.000
196	B	204	TYR	0	0.024	0.008	34.885	0.093	0.093	0.000	0.000	0.000	0.000
197	B	205	ASP	-1	-0.756	-0.856	34.203	-9.579	-9.579	0.000	0.000	0.000	0.000
198	B	206	LEU	0	-0.024	-0.010	30.577	0.275	0.275	0.000	0.000	0.000	0.000
199	B	207	VAL	0	-0.023	-0.001	30.830	0.032	0.032	0.000	0.000	0.000	0.000
200	B	208	THR	0	-0.049	-0.066	33.783	0.272	0.272	0.000	0.000	0.000	0.000
201	B	209	LYS	1	0.816	0.915	36.916	8.181	8.181	0.000	0.000	0.000	0.000
202	B	210	PHE	0	-0.071	-0.033	38.787	0.300	0.300	0.000	0.000	0.000	0.000
203	B	211	THR	0	0.028	0.001	39.987	-0.051	-0.051	0.000	0.000	0.000	0.000
204	B	212	PRO	0	0.012	0.033	41.290	-0.172	-0.172	0.000	0.000	0.000	0.000
205	B	213	TRP	0	0.063	0.005	37.588	0.111	0.111	0.000	0.000	0.000	0.000
206	B	214	ALA	0	-0.020	-0.015	43.108	0.136	0.136	0.000	0.000	0.000	0.000
207	B	215	ALA	0	0.012	0.012	45.813	-0.091	-0.091	0.000	0.000	0.000	0.000
208	B	216	PHE	0	0.008	0.016	44.272	0.081	0.081	0.000	0.000	0.000	0.000
209	B	217	LEU	0	-0.020	-0.014	49.398	0.011	0.011	0.000	0.000	0.000	0.000
210	B	218	ALA	0	0.033	0.023	52.986	0.013	0.013	0.000	0.000	0.000	0.000
211	B	219	HIS	1	0.763	0.849	55.350	5.564	5.564	0.000	0.000	0.000	0.000
212	B	220	VAL	0	0.008	0.012	59.098	-0.024	-0.024	0.000	0.000	0.000	0.000
213	B	221	TYR	0	-0.014	-0.007	61.769	0.012	0.012	0.000	0.000	0.000	0.000
214	B	222	ALA	0	0.026	0.000	63.496	0.086	0.086	0.000	0.000	0.000	0.000
215	B	223	PRO	0	0.009	-0.004	65.370	-0.072	-0.072	0.000	0.000	0.000	0.000
216	B	224	LEU	0	-0.024	0.006	64.139	0.026	0.026	0.000	0.000	0.000	0.000
217	B	225	ASN	0	-0.007	-0.028	66.514	0.090	0.090	0.000	0.000	0.000	0.000
218	B	226	THR	0	0.006	-0.021	68.368	-0.039	-0.039	0.000	0.000	0.000	0.000
219	B	227	PRO	0	-0.011	-0.002	71.272	0.029	0.029	0.000	0.000	0.000	0.000
220	B	228	SER	0	-0.005	0.005	73.063	0.044	0.044	0.000	0.000	0.000	0.000
221	B	229	ALA	0	0.008	0.006	70.866	-0.053	-0.053	0.000	0.000	0.000	0.000
222	B	230	ALA	0	0.027	0.011	67.063	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	231	SER	0	0.010	-0.006	63.064	0.005	0.005	0.000	0.000	0.000	0.000
224	B	232	LEU	0	-0.060	-0.019	60.103	0.004	0.004	0.000	0.000	0.000	0.000
225	B	233	GLN	0	-0.008	-0.015	55.274	0.085	0.085	0.000	0.000	0.000	0.000
226	B	234	VAL	0	0.008	-0.001	54.043	0.000	0.000	0.000	0.000	0.000	0.000
227	B	235	ASN	0	0.019	0.017	50.311	-0.035	-0.035	0.000	0.000	0.000	0.000
228	B	236	VAL	0	0.024	0.023	46.712	0.030	0.030	0.000	0.000	0.000	0.000
229	B	237	PHE	0	0.001	0.010	43.156	-0.109	-0.109	0.000	0.000	0.000	0.000
230	B	238	ALA	0	-0.029	-0.017	42.573	0.089	0.089	0.000	0.000	0.000	0.000
231	B	239	HIS	0	-0.004	-0.010	37.575	0.003	0.003	0.000	0.000	0.000	0.000
232	B	240	PHE	0	-0.016	-0.010	35.092	0.170	0.170	0.000	0.000	0.000	0.000
233	B	241	GLU	-1	-0.709	-0.844	34.999	-8.051	-8.051	0.000	0.000	0.000	0.000
234	B	242	ASP	-1	-0.808	-0.868	33.679	-8.432	-8.432	0.000	0.000	0.000	0.000
235	B	243	ILE	0	-0.035	-0.006	29.806	0.013	0.013	0.000	0.000	0.000	0.000
236	B	244	LYS	1	0.857	0.937	29.391	9.123	9.123	0.000	0.000	0.000	0.000
237	B	245	LEU	0	0.031	0.012	25.049	0.276	0.276	0.000	0.000	0.000	0.000
238	B	246	GLY	0	0.021	0.034	27.557	-0.017	-0.017	0.000	0.000	0.000	0.000
239	B	247	PHE	0	-0.029	-0.020	21.037	-0.534	-0.534	0.000	0.000	0.000	0.000
240	B	248	PRO	0	0.041	0.012	19.586	0.355	0.355	0.000	0.000	0.000	0.000
241	B	249	THR	0	-0.025	-0.009	22.246	0.017	0.017	0.000	0.000	0.000	0.000
242	B	250	SER	0	0.015	0.010	23.384	-0.028	-0.028	0.000	0.000	0.000	0.000
243	B	251	ALA	0	-0.044	-0.017	24.895	0.344	0.344	0.000	0.000	0.000	0.000
244	B	252	ILE	0	0.019	0.002	28.401	-0.128	-0.128	0.000	0.000	0.000	0.000
245	B	253	VAL	0	0.021	0.022	29.870	0.214	0.214	0.000	0.000	0.000	0.000
246	B	254	ALA	0	0.008	0.012	32.279	0.174	0.174	0.000	0.000	0.000	0.000
247	B	255	GLN	0	0.008	0.004	35.825	0.350	0.350	0.000	0.000	0.000	0.000

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