FMO DATABASE

FMODB ID: 49RJN

Calculation Name: 3NAP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QEY5

Base Structure: X-ray

Registration Date: 2023-06-21

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3085011.922785
FMO2-HF: Nuclear repulsion	2983296.797481
FMO2-HF: Total energy	-101715.125303
FMO2-MP2: Total energy	-102012.168364

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(A:1:VAL)

Summations of interaction energy for fragment #1(A:1:VAL)

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.
-9.923	-1.82	5.106	-4.647	-8.56	-0.016

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.016

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	A	3	PHE	0	0.018	0.002	2.613	-1.077	0.972	0.895	-1.105	-1.839	-0.007
4	A	4	ALA	0	-0.034	-0.012	5.201	-0.397	-0.308	-0.001	-0.002	-0.085	0.000
5	A	5	SER	0	-0.027	-0.031	6.442	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.003	0.021	8.276	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.047	0.017	11.700	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.026	-0.024	10.376	0.043	0.043	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.893	0.956	2.583	-1.836	-1.481	1.292	-0.410	-1.237	0.002
10	A	10	ASP	-1	-0.921	-0.949	7.548	0.101	0.101	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.006	0.005	8.281	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	ARG	1	1.003	0.983	10.931	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.005	-0.005	13.092	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.039	0.019	8.890	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.026	0.033	7.633	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.025	-0.008	9.524	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.983	-1.005	12.320	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.012	0.012	9.125	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.876	0.947	7.765	0.075	0.075	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.019	-0.013	2.762	-1.062	-0.297	0.253	-0.266	-0.752	-0.001
21	A	21	ILE	0	0.017	-0.005	3.186	-0.384	0.305	0.038	-0.148	-0.578	0.000
22	A	22	PRO	0	-0.009	0.008	2.652	-3.897	-1.522	0.854	-1.371	-1.857	-0.016
23	A	23	GLN	0	0.022	0.003	2.673	-0.572	1.090	1.773	-1.291	-2.145	0.006
24	A	24	ASP	-1	-0.723	-0.833	4.397	-0.380	-0.261	0.002	-0.054	-0.067	0.000
25	A	25	ILE	0	0.001	-0.005	7.391	0.265	0.265	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.039	-0.036	9.764	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.063	-0.036	6.439	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.032	-0.007	7.311	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.031	0.003	6.769	0.052	0.052	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.941	0.980	8.485	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.049	-0.046	11.540	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.098	-0.046	7.335	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.926	-0.956	12.580	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.048	-0.035	13.821	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.806	-0.906	17.288	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.992	-1.018	20.300	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.021	0.008	23.650	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.028	0.009	23.268	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.048	-0.026	25.860	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.015	-0.020	27.560	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.909	-0.940	29.437	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.081	-0.037	29.605	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.091	-0.030	28.650	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.026	0.015	31.405	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.984	-0.990	30.861	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.957	0.959	20.978	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.031	0.002	27.635	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.006	0.001	22.721	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.013	-0.002	24.061	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.059	0.013	24.623	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.043	-0.027	28.556	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.818	-0.917	28.526	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.044	0.013	30.555	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.027	-0.010	32.357	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.929	0.987	33.333	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.951	0.999	36.163	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.029	-0.012	38.428	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.011	0.005	39.920	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.024	-0.018	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.841	0.907	41.853	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.040	0.008	45.128	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.013	0.017	48.618	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.024	-0.001	52.137	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.864	-0.939	55.091	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.922	-0.945	58.217	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.847	0.911	59.290	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.035	-0.039	60.171	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.008	0.003	53.538	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.021	0.023	54.088	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.006	-0.034	46.628	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.022	0.006	47.373	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.005	-0.004	46.468	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.028	-0.033	41.245	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.003	0.034	42.087	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.028	-0.038	37.647	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.779	-0.860	38.967	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.042	0.015	36.880	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.001	-0.006	40.613	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.001	0.030	41.470	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.000	-0.012	41.150	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.035	-0.011	43.236	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.035	0.010	42.409	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.009	-0.005	44.485	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.023	0.008	45.474	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.027	-0.009	47.475	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.876	-0.959	51.042	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.880	0.925	53.824	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.023	0.037	51.959	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.031	0.016	50.487	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.026	0.015	44.682	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.001	-0.009	39.223	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.016	-0.006	45.799	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.006	-0.010	42.266	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.004	0.001	45.960	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.036	-0.010	45.780	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.971	0.998	44.539	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.021	-0.055	44.797	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.003	0.002	45.667	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.013	-0.023	43.379	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.016	-0.004	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.024	0.005	38.983	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.014	0.001	34.272	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.012	0.006	34.698	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.003	-0.013	35.340	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.037	-0.027	33.866	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.015	29.423	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.043	-0.002	30.516	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.020	-0.004	32.201	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.029	0.010	26.880	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.051	-0.032	25.664	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.048	0.040	29.426	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.017	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.027	0.002	32.278	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.896	0.954	33.413	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.044	0.019	36.230	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.018	0.005	38.697	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.016	-0.007	40.037	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.847	0.910	40.479	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.010	0.015	44.288	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.831	0.909	45.201	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.021	0.005	48.543	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.025	0.018	51.163	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.001	0.010	53.369	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	-0.009	57.034	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.013	58.577	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.010	0.003	60.819	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.839	-0.933	62.389	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.036	0.005	65.883	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.018	-0.004	67.880	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.880	0.948	67.287	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.026	0.021	63.937	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.029	-0.013	62.091	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.013	0.010	56.652	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.901	-0.932	58.822	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.053	-0.023	52.277	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.051	0.021	55.700	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.054	-0.026	50.490	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.022	-0.001	53.405	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.001	-0.030	52.979	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.006	0.022	54.995	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.019	-0.016	55.184	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.836	-0.916	55.571	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.063	-0.007	54.985	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.034	0.026	53.156	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.002	-0.021	45.908	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.054	-0.044	48.908	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.009	-0.001	49.436	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.871	0.951	52.797	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.075	0.053	56.580	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.036	-0.034	59.614	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.871	-0.938	61.081	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.006	0.000	59.708	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.016	-0.019	64.138	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.006	-0.017	65.488	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.905	61.174	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.007	-0.005	62.746	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.062	-0.039	62.907	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.062	0.053	58.465	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.064	-0.027	54.195	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.057	0.020	56.538	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.025	0.006	53.563	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.043	-0.074	56.845	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.783	-0.862	53.795	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.042	0.010	57.989	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.025	-0.014	55.681	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.009	0.013	59.793	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.043	-0.029	61.059	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.768	0.891	52.044	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.019	0.013	56.725	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.029	-0.025	50.335	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.008	-0.004	53.058	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.908	-0.941	48.420	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.047	0.034	49.051	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.070	0.033	44.034	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.018	0.004	45.473	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.023	0.026	44.592	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.026	-0.010	39.093	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.008	-0.019	43.204	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.028	0.003	41.714	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.867	0.927	44.482	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.003	0.010	40.220	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.017	0.012	36.661	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.039	0.014	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.013	0.031	36.537	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.010	0.000	35.893	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.004	-0.008	33.364	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.045	-0.026	36.403	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.022	0.025	39.134	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.025	-0.004	40.577	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.025	0.015	43.341	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.038	-0.035	46.849	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.010	-0.015	49.772	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.005	-0.004	51.507	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.057	-0.024	49.873	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.099	0.087	51.848	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.051	-0.037	50.641	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.063	0.021	50.787	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.008	0.017	45.202	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.013	0.000	43.835	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.022	-0.013	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.010	0.004	40.867	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.002	0.014	42.054	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.037	-0.009	45.187	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.007	-0.005	47.688	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.052	0.010	48.623	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.008	-0.022	46.937	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.890	0.934	52.531	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.037	-0.019	52.085	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.059	0.040	56.618	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.010	0.022	59.603	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.003	-0.007	61.628	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.012	-0.002	59.537	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.030	-0.040	61.406	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.061	0.048	57.471	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.009	0.012	54.660	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.009	0.021	48.887	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.011	-0.003	49.011	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.058	0.009	45.506	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.016	0.045	41.328	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.016	-0.025	39.431	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.029	0.024	36.574	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.022	-0.012	38.503	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.952	-1.005	36.933	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.884	-0.925	36.333	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.068	-0.021	34.389	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.901	0.946	26.922	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.026	0.034	30.004	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.012	-0.016	27.907	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.006	-0.014	25.679	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.006	-0.003	21.341	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.040	-0.017	24.374	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.002	-0.002	24.187	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.024	-0.007	25.105	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.013	0.023	27.269	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.020	0.002	30.918	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.033	-0.022	32.314	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.027	0.019	34.235	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.005	-0.002	35.341	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.064	0.017	36.242	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.007	-0.006	37.781	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.026	0.010	38.992	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.017	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.899	0.945	43.272	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.860	-0.926	42.738	0.030	0.030	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.023	-0.025	45.707	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.016	0.001	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.004	0.007	48.924	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.032	-0.018	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.063	-0.008	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.000	-0.008	52.418	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.010	-0.002	48.526	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.012	-0.013	50.487	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.012	0.012	45.154	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.005	-0.017	48.087	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.003	0.012	42.226	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.015	0.025	45.315	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.025	0.006	45.226	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.044	0.011	47.658	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.015	0.003	49.687	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.048	-0.031	48.869	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.054	-0.016	51.901	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	TYR	0	-0.006	-0.014	53.708	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.058	-0.008	55.289	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.014	0.018	56.804	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:VAL)