FMO DATABASE

FMODB ID: 2NKGR

Calculation Name: 3NAP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAP

Chain ID: C

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3348516.421595
FMO2-HF: Nuclear repulsion	3241324.498989
FMO2-HF: Total energy	-107191.922606
FMO2-MP2: Total energy	-107510.212577

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(C:1:SER)

Summations of interaction energy for fragment #1(C:1:SER)

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.
-4.525	-0.507	0.386	-2.141	-2.263	0.011

Interaction energy analysis for fragmet #1(C:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.015

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	C	3	PRO	0	0.011	0.014	2.780	-4.116	-0.101	0.387	-2.136	-2.266	0.011
4	C	4	LEU	0	0.029	0.016	5.013	-0.506	-0.503	-0.001	-0.005	0.003	0.000
5	C	5	THR	0	-0.011	-0.006	8.764	0.211	0.211	0.000	0.000	0.000	0.000
6	C	6	THR	0	0.020	-0.003	10.595	-0.014	-0.014	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.007	0.008	12.990	-0.015	-0.015	0.000	0.000	0.000	0.000
8	C	8	PRO	0	-0.020	0.001	15.286	-0.022	-0.022	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.023	-0.009	18.822	-0.018	-0.018	0.000	0.000	0.000	0.000
10	C	10	THR	0	0.011	0.011	21.270	0.008	0.008	0.000	0.000	0.000	0.000
11	C	11	ILE	0	-0.009	0.002	23.815	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	12	VAL	0	0.005	0.002	25.815	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	13	VAL	0	-0.007	-0.010	28.601	0.002	0.002	0.000	0.000	0.000	0.000
14	C	14	GLN	0	-0.005	-0.001	28.938	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	15	ARG	1	0.921	0.942	33.022	0.031	0.031	0.000	0.000	0.000	0.000
16	C	16	PRO	0	-0.008	0.011	35.073	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	17	SER	0	0.034	0.013	37.520	-0.002	-0.002	0.000	0.000	0.000	0.000
18	C	18	GLN	0	0.004	0.002	35.438	0.003	0.003	0.000	0.000	0.000	0.000
19	C	19	TYR	0	0.039	0.011	35.319	-0.002	-0.002	0.000	0.000	0.000	0.000
20	C	20	PHE	0	-0.025	0.020	40.506	0.001	0.001	0.000	0.000	0.000	0.000
21	C	21	ASN	0	-0.011	-0.012	42.875	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	ASN	0	-0.060	-0.028	42.268	0.001	0.001	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.037	0.027	44.508	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	24	ASP	-1	-0.903	-0.956	41.843	-0.019	-0.019	0.000	0.000	0.000	0.000
25	C	25	GLY	0	-0.001	0.005	38.386	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	26	VAL	0	-0.037	-0.033	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.847	-0.926	35.848	-0.052	-0.052	0.000	0.000	0.000	0.000
28	C	28	GLN	0	-0.080	-0.057	31.578	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	29	GLY	0	-0.006	0.019	33.698	-0.006	-0.006	0.000	0.000	0.000	0.000
30	C	30	LEU	0	-0.039	-0.025	30.897	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	31	PRO	0	-0.005	0.005	32.782	0.003	0.003	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.032	-0.001	35.151	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	33	SER	0	-0.051	-0.017	35.834	0.001	0.001	0.000	0.000	0.000	0.000
34	C	34	LEU	0	0.021	0.009	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	35	LYS	1	0.912	0.948	32.268	0.080	0.080	0.000	0.000	0.000	0.000
36	C	36	TYR	0	0.064	0.027	30.296	0.005	0.005	0.000	0.000	0.000	0.000
37	C	37	GLY	0	0.036	0.008	32.298	0.004	0.004	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.120	-0.043	33.863	0.007	0.007	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.847	-0.928	37.220	-0.045	-0.045	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.067	-0.012	40.032	0.000	0.000	0.000	0.000	0.000	0.000
41	C	41	ILE	0	0.009	-0.003	43.527	0.001	0.001	0.000	0.000	0.000	0.000
42	C	42	LEU	0	0.063	0.037	44.954	0.000	0.000	0.000	0.000	0.000	0.000
43	C	43	LYS	1	0.894	0.945	47.601	0.029	0.029	0.000	0.000	0.000	0.000
44	C	44	THR	0	0.027	0.047	50.731	0.001	0.001	0.000	0.000	0.000	0.000
45	C	45	PRO	0	-0.017	-0.035	53.524	0.000	0.000	0.000	0.000	0.000	0.000
46	C	46	PHE	0	-0.020	-0.033	54.022	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	47	ALA	0	0.003	0.000	56.117	0.001	0.001	0.000	0.000	0.000	0.000
48	C	48	GLY	0	0.014	0.011	59.112	0.001	0.001	0.000	0.000	0.000	0.000
49	C	49	THR	0	0.087	0.065	59.415	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	SER	0	-0.074	-0.057	57.241	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	51	SER	0	-0.038	-0.019	56.954	0.001	0.001	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.815	-0.913	53.958	-0.019	-0.019	0.000	0.000	0.000	0.000
53	C	53	GLU	-1	-0.908	-0.968	56.447	-0.018	-0.018	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.046	-0.022	52.683	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	ALA	0	0.011	0.031	55.845	0.000	0.000	0.000	0.000	0.000	0.000
56	C	56	LEU	0	0.025	-0.001	56.715	0.000	0.000	0.000	0.000	0.000	0.000
57	C	57	GLU	-1	-0.917	-0.958	58.933	-0.009	-0.009	0.000	0.000	0.000	0.000
58	C	58	TYR	0	-0.042	-0.022	60.076	0.001	0.001	0.000	0.000	0.000	0.000
59	C	59	VAL	0	0.025	-0.001	59.764	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	LEU	0	-0.037	-0.022	61.814	0.000	0.000	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.868	0.949	64.306	0.009	0.009	0.000	0.000	0.000	0.000
62	C	62	ILE	0	-0.003	0.014	65.362	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	PRO	0	-0.077	-0.037	68.043	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	ASN	0	0.056	0.036	69.008	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	65	TYR	0	-0.004	0.007	72.879	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	PHE	0	0.003	-0.018	75.452	0.000	0.000	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.007	0.017	77.400	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.968	0.982	81.050	0.009	0.009	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.007	0.017	84.559	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	LYS	1	0.878	0.929	87.961	0.008	0.008	0.000	0.000	0.000	0.000
71	C	71	TYR	0	0.022	0.005	91.534	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	SER	0	0.025	0.007	93.686	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	SER	0	0.048	0.035	97.417	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.048	-0.037	99.062	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	SER	0	-0.057	-0.007	96.310	0.000	0.000	0.000	0.000	0.000	0.000
76	C	76	LEU	0	0.043	0.008	98.285	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	PRO	0	0.000	-0.006	97.589	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	LYS	1	0.904	0.942	94.840	0.003	0.003	0.000	0.000	0.000	0.000
79	C	79	GLN	0	0.026	0.051	94.528	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	VAL	0	0.035	0.008	88.853	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	LEU	0	-0.095	-0.050	89.908	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	TRP	0	-0.011	-0.034	80.181	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	THR	0	0.014	0.006	83.886	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	SER	0	0.016	0.005	77.932	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	85	PRO	0	0.015	0.037	76.567	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	VAL	0	-0.021	-0.019	73.370	0.000	0.000	0.000	0.000	0.000	0.000
87	C	87	HIS	0	0.018	-0.017	70.970	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.070	0.031	66.877	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	GLN	0	-0.039	0.004	66.309	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	90	ILE	0	-0.008	0.012	70.373	0.000	0.000	0.000	0.000	0.000	0.000
91	C	91	ILE	0	0.031	0.008	71.855	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	92	ARG	1	0.888	0.939	74.078	0.012	0.012	0.000	0.000	0.000	0.000
93	C	93	ASN	0	0.017	0.008	75.846	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	HIS	1	0.822	0.897	71.489	0.014	0.014	0.000	0.000	0.000	0.000
95	C	95	VAL	0	0.036	0.009	76.505	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	THR	0	-0.061	-0.032	75.967	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	VAL	0	0.004	0.010	75.372	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.000	0.000	78.474	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	ASP	-1	-0.807	-0.864	74.243	-0.014	-0.014	0.000	0.000	0.000	0.000
100	C	100	ALA	0	0.018	0.000	77.079	0.000	0.000	0.000	0.000	0.000	0.000
101	C	101	PRO	0	-0.038	-0.027	72.188	0.000	0.000	0.000	0.000	0.000	0.000
102	C	102	GLY	0	0.018	0.027	74.040	0.000	0.000	0.000	0.000	0.000	0.000
103	C	103	GLN	0	-0.042	-0.040	68.933	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	104	PRO	0	0.019	0.030	67.448	0.001	0.001	0.000	0.000	0.000	0.000
105	C	105	THR	0	-0.008	-0.018	70.301	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	LEU	0	0.042	0.013	64.233	0.000	0.000	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.012	0.005	65.989	0.000	0.000	0.000	0.000	0.000	0.000
108	C	108	ALA	0	0.001	0.027	66.202	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	TYR	0	0.008	-0.003	61.423	0.000	0.000	0.000	0.000	0.000	0.000
110	C	110	ALA	0	0.013	0.003	61.829	0.000	0.000	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.012	-0.039	61.274	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	GLY	0	0.031	0.024	62.409	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	PHE	0	-0.039	-0.006	57.419	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	114	PHE	0	-0.019	-0.018	55.304	0.000	0.000	0.000	0.000	0.000	0.000
115	C	115	LYS	1	0.978	1.004	59.258	0.010	0.010	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.052	-0.034	58.968	0.001	0.001	0.000	0.000	0.000	0.000
117	C	117	TRP	0	0.037	0.018	61.606	0.000	0.000	0.000	0.000	0.000	0.000
118	C	118	ARG	1	0.881	0.933	61.745	0.005	0.005	0.000	0.000	0.000	0.000
119	C	119	GLY	0	0.051	0.030	64.837	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	GLY	0	-0.035	-0.027	66.862	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.017	-0.012	69.074	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	122	VAL	0	-0.021	-0.016	70.972	0.001	0.001	0.000	0.000	0.000	0.000
123	C	123	TYR	0	0.038	0.003	73.539	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.003	-0.014	76.834	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PHE	0	-0.037	-0.016	78.895	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.825	0.877	77.175	0.009	0.009	0.000	0.000	0.000	0.000
127	C	127	PHE	0	-0.005	-0.014	84.055	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.002	0.001	86.831	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	LYS	1	0.803	0.903	89.249	0.006	0.006	0.000	0.000	0.000	0.000
130	C	130	THR	0	0.038	0.009	92.307	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	ASN	0	-0.010	-0.026	93.920	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	TYR	0	-0.013	-0.014	96.200	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	HIS	0	-0.009	0.014	95.877	0.000	0.000	0.000	0.000	0.000	0.000
134	C	134	SER	0	0.021	-0.005	97.083	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLY	0	-0.027	-0.005	96.262	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.944	0.998	93.555	0.003	0.003	0.000	0.000	0.000	0.000
137	C	137	VAL	0	0.027	0.029	89.219	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	GLN	0	-0.006	-0.006	89.204	0.000	0.000	0.000	0.000	0.000	0.000
139	C	139	ILE	0	-0.011	-0.001	82.805	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	THR	0	0.001	-0.043	84.642	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	PHE	0	0.010	0.001	76.067	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	HIS	0	0.043	0.051	81.556	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	PRO	0	0.009	0.001	77.463	0.000	0.000	0.000	0.000	0.000	0.000
144	C	144	PHE	0	-0.028	-0.046	74.641	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	VAL	0	0.041	0.022	79.019	0.000	0.000	0.000	0.000	0.000	0.000
146	C	146	GLY	0	0.016	0.037	81.117	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	TYR	0	-0.037	-0.051	82.116	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	ASP	-1	-0.863	-0.949	84.591	-0.006	-0.006	0.000	0.000	0.000	0.000
149	C	149	ASP	-1	-0.952	-0.965	85.662	-0.004	-0.004	0.000	0.000	0.000	0.000
150	C	150	VAL	0	-0.104	-0.041	84.896	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	MET	0	-0.046	-0.037	87.874	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	ASP	-1	-0.788	-0.878	91.268	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	153	SER	0	-0.003	-0.024	94.438	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	ASP	-1	-0.984	-0.979	96.488	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	155	GLY	0	-0.016	-0.010	93.840	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	LYS	1	0.850	0.923	94.137	0.004	0.004	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.035	-0.011	88.612	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	VAL	0	-0.010	-0.010	90.711	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	ARG	1	0.897	0.951	88.702	0.002	0.002	0.000	0.000	0.000	0.000
160	C	160	ASP	-1	-0.792	-0.907	89.257	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	161	GLU	-1	-0.939	-0.986	89.576	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	162	TYR	0	-0.073	-0.042	86.779	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	VAL	0	-0.016	0.021	84.234	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.004	0.005	79.882	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.892	0.930	83.634	0.002	0.002	0.000	0.000	0.000	0.000
166	C	166	VAL	0	-0.004	0.012	83.015	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	VAL	0	-0.013	-0.016	86.238	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	VAL	0	0.010	0.003	86.597	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	ASP	-1	-0.884	-0.959	89.662	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.035	-0.009	89.268	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ARG	1	0.939	0.961	92.927	0.004	0.004	0.000	0.000	0.000	0.000
172	C	172	ASP	-1	-0.833	-0.915	92.632	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	173	GLN	0	-0.067	-0.029	88.479	0.000	0.000	0.000	0.000	0.000	0.000
174	C	174	THR	0	0.012	-0.004	86.749	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.864	-0.908	80.363	-0.008	-0.008	0.000	0.000	0.000	0.000
176	C	176	ALA	0	0.003	0.013	83.014	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	THR	0	0.018	0.010	76.318	0.000	0.000	0.000	0.000	0.000	0.000
178	C	178	LEU	0	-0.032	-0.004	77.854	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	VAL	0	0.039	0.016	71.873	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	VAL	0	-0.023	-0.003	74.560	0.000	0.000	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.013	0.002	72.090	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	PHE	0	0.020	0.016	67.120	0.000	0.000	0.000	0.000	0.000	0.000
183	C	183	THR	0	-0.014	-0.010	70.891	0.001	0.001	0.000	0.000	0.000	0.000
184	C	184	SER	0	-0.021	-0.043	68.689	0.000	0.000	0.000	0.000	0.000	0.000
185	C	185	LEU	0	0.015	0.017	70.357	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	THR	0	-0.037	-0.012	66.110	0.001	0.001	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.004	0.006	62.762	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	TYR	0	-0.023	-0.045	58.852	0.000	0.000	0.000	0.000	0.000	0.000
189	C	189	LYS	1	0.860	0.952	64.335	0.005	0.005	0.000	0.000	0.000	0.000
190	C	190	VAL	0	-0.004	-0.016	64.809	0.000	0.000	0.000	0.000	0.000	0.000
191	C	191	CYS	0	-0.051	-0.028	63.499	0.001	0.001	0.000	0.000	0.000	0.000
192	C	192	ALA	0	-0.031	-0.022	66.407	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	ASP	-1	-0.811	-0.879	66.680	-0.013	-0.013	0.000	0.000	0.000	0.000
194	C	194	VAL	0	-0.025	-0.027	68.727	0.001	0.001	0.000	0.000	0.000	0.000
195	C	195	PHE	0	-0.044	-0.035	70.824	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	ASN	0	-0.022	-0.022	72.879	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	0.053	0.043	74.594	0.000	0.000	0.000	0.000	0.000	0.000
198	C	198	ALA	0	-0.065	-0.028	77.248	0.000	0.000	0.000	0.000	0.000	0.000
199	C	199	ASN	0	0.018	0.006	77.308	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	ARG	1	0.991	1.004	67.458	0.011	0.011	0.000	0.000	0.000	0.000
201	C	201	PRO	0	-0.013	-0.012	73.296	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.963	0.981	73.986	0.010	0.010	0.000	0.000	0.000	0.000
203	C	203	TYR	0	-0.025	-0.027	69.972	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ASN	0	-0.039	-0.022	74.390	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	205	TYR	0	0.002	0.002	69.394	0.001	0.001	0.000	0.000	0.000	0.000
206	C	206	GLU	-1	-0.874	-0.937	74.306	-0.010	-0.010	0.000	0.000	0.000	0.000
207	C	207	PRO	0	0.023	0.012	74.532	0.000	0.000	0.000	0.000	0.000	0.000
208	C	208	ARG	1	0.898	0.954	70.380	0.009	0.009	0.000	0.000	0.000	0.000
209	C	209	ASP	-1	-0.830	-0.900	76.232	-0.007	-0.007	0.000	0.000	0.000	0.000
210	C	210	PHE	0	-0.049	-0.028	73.522	0.000	0.000	0.000	0.000	0.000	0.000
211	C	211	LYS	1	0.991	1.016	79.505	0.006	0.006	0.000	0.000	0.000	0.000
212	C	212	VAL	0	0.050	0.017	81.666	0.000	0.000	0.000	0.000	0.000	0.000
213	C	213	TYR	0	-0.037	0.019	75.061	0.000	0.000	0.000	0.000	0.000	0.000
214	C	214	ASP	-1	-0.753	-0.862	78.503	-0.005	-0.005	0.000	0.000	0.000	0.000
215	C	215	ASN	0	-0.020	-0.016	75.478	0.000	0.000	0.000	0.000	0.000	0.000
216	C	216	THR	0	-0.107	-0.056	74.696	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.023	-0.042	74.870	0.000	0.000	0.000	0.000	0.000	0.000
218	C	218	ASP	-1	-0.876	-0.936	73.819	-0.005	-0.005	0.000	0.000	0.000	0.000
219	C	219	GLN	0	0.001	0.002	68.852	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	PHE	0	-0.061	-0.030	68.552	0.000	0.000	0.000	0.000	0.000	0.000
221	C	221	PHE	0	-0.020	-0.003	70.872	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	THR	0	0.017	-0.001	71.849	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	GLY	0	0.018	0.034	74.369	0.001	0.001	0.000	0.000	0.000	0.000
224	C	224	THR	0	-0.021	-0.024	77.926	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	LEU	0	-0.049	-0.004	78.649	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	CYS	0	-0.017	-0.018	81.148	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	VAL	0	0.019	0.028	84.797	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	SER	0	0.050	0.023	87.282	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	ALA	0	-0.006	0.007	90.945	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	LEU	0	-0.016	-0.001	93.127	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	THR	0	-0.020	-0.027	96.001	0.000	0.000	0.000	0.000	0.000	0.000
232	C	232	PRO	0	0.029	0.035	97.447	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	LEU	0	-0.033	0.000	94.883	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	VAL	0	-0.010	-0.017	98.185	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	SER	0	0.018	-0.009	100.299	0.000	0.000	0.000	0.000	0.000	0.000
236	C	236	SER	0	0.023	0.022	102.425	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	SER	0	0.031	0.005	104.340	0.000	0.000	0.000	0.000	0.000	0.000
238	C	238	ALA	0	-0.017	0.000	105.581	0.000	0.000	0.000	0.000	0.000	0.000
239	C	239	VAL	0	-0.030	-0.022	103.516	0.000	0.000	0.000	0.000	0.000	0.000
240	C	240	VAL	0	-0.017	0.010	99.264	0.000	0.000	0.000	0.000	0.000	0.000
241	C	241	SER	0	0.029	0.009	97.513	0.000	0.000	0.000	0.000	0.000	0.000
242	C	242	SER	0	0.041	0.023	99.200	0.000	0.000	0.000	0.000	0.000	0.000
243	C	243	THR	0	-0.029	-0.025	94.745	0.000	0.000	0.000	0.000	0.000	0.000
244	C	244	ILE	0	-0.022	0.003	91.507	0.000	0.000	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.849	-0.918	88.168	-0.008	-0.008	0.000	0.000	0.000	0.000
246	C	246	VAL	0	-0.035	-0.014	85.502	0.000	0.000	0.000	0.000	0.000	0.000
247	C	247	LEU	0	-0.021	-0.020	82.115	0.000	0.000	0.000	0.000	0.000	0.000
248	C	248	VAL	0	0.021	0.011	79.100	0.000	0.000	0.000	0.000	0.000	0.000
249	C	249	GLU	-1	-0.882	-0.943	75.521	-0.010	-0.010	0.000	0.000	0.000	0.000
250	C	250	VAL	0	0.009	0.006	72.338	0.000	0.000	0.000	0.000	0.000	0.000
251	C	251	LYS	1	0.941	0.970	69.413	0.009	0.009	0.000	0.000	0.000	0.000
252	C	252	ALA	0	0.033	0.023	66.008	0.001	0.001	0.000	0.000	0.000	0.000
253	C	253	SER	0	-0.003	0.001	67.991	0.000	0.000	0.000	0.000	0.000	0.000
254	C	254	ASP	-1	-0.894	-0.969	64.737	-0.007	-0.007	0.000	0.000	0.000	0.000
255	C	255	ASP	-1	-0.874	-0.917	63.301	-0.005	-0.005	0.000	0.000	0.000	0.000
256	C	256	PHE	0	-0.091	-0.033	63.502	0.000	0.000	0.000	0.000	0.000	0.000
257	C	257	GLU	-1	-0.821	-0.870	58.503	-0.006	-0.006	0.000	0.000	0.000	0.000
258	C	258	VAL	0	-0.037	-0.023	58.295	0.000	0.000	0.000	0.000	0.000	0.000
259	C	259	ALA	0	0.023	0.003	56.701	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	VAL	0	-0.025	-0.022	55.113	0.000	0.000	0.000	0.000	0.000	0.000
261	C	261	PRO	0	0.034	0.034	52.796	0.000	0.000	0.000	0.000	0.000	0.000
262	C	262	ASN	0	-0.045	-0.044	53.628	0.000	0.000	0.000	0.000	0.000	0.000
263	C	263	THR	0	-0.021	-0.013	55.747	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	264	PRO	0	-0.008	0.007	57.384	0.001	0.001	0.000	0.000	0.000	0.000
265	C	265	LEU	0	-0.003	0.008	60.372	0.000	0.000	0.000	0.000	0.000	0.000
266	C	266	TRP	0	-0.044	-0.024	63.475	0.000	0.000	0.000	0.000	0.000	0.000
267	C	267	LEU	0	-0.003	0.000	61.305	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	268	PRO	0	-0.042	-0.014	60.506	0.001	0.001	0.000	0.000	0.000	0.000
269	C	269	VAL	0	-0.005	-0.009	63.149	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	270	ASP	-1	-0.880	-0.943	63.290	-0.024	-0.024	0.000	0.000	0.000	0.000
271	C	271	SER	0	-0.085	-0.040	66.021	0.000	0.000	0.000	0.000	0.000	0.000
272	C	272	LEU	0	0.016	0.006	69.458	0.000	0.000	0.000	0.000	0.000	0.000
273	C	273	THR	0	-0.011	-0.006	72.087	0.000	0.000	0.000	0.000	0.000	0.000
274	C	274	GLU	-1	-0.905	-0.955	75.002	-0.014	-0.014	0.000	0.000	0.000	0.000
275	C	275	ARG	1	0.904	0.964	72.889	0.017	0.017	0.000	0.000	0.000	0.000
276	C	276	PRO	0	0.018	0.008	76.654	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:SER)