FMO DATABASE

FMODB ID: 5JYQZ

Calculation Name: 1NKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NKV

Chain ID: A

ChEMBL ID:

UniProt ID: P39367

Base Structure: X-ray

Registration Date: 2023-09-23

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3056833.94543
FMO2-HF: Nuclear repulsion	2961135.160405
FMO2-HF: Total energy	-95698.785026
FMO2-MP2: Total energy	-95974.986207

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-1.705	2.623	1.266	-1.804	-3.788	-0.001

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.024

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	6	ILE	0	0.055	0.023	2.333	-2.004	0.303	1.204	-1.241	-2.270	0.001
4	A	7	PHE	0	0.014	0.035	3.285	-0.036	1.084	0.032	-0.345	-0.807	-0.001
5	A	8	THR	0	0.002	-0.011	4.768	0.554	0.757	-0.001	-0.027	-0.174	0.000
6	A	9	ILE	0	-0.041	-0.009	6.747	0.455	0.455	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.025	-0.044	6.856	0.268	0.268	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.738	-0.854	8.577	-1.072	-1.072	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.032	-0.049	10.539	0.069	0.069	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.888	-0.920	12.271	-0.284	-0.284	0.000	0.000	0.000	0.000
11	A	14	HIS	0	-0.097	-0.038	12.806	0.059	0.059	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.757	0.836	14.570	0.222	0.222	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.022	-0.010	16.251	0.031	0.031	0.000	0.000	0.000	0.000
14	A	17	HIS	1	0.824	0.899	10.398	0.723	0.723	0.000	0.000	0.000	0.000
15	A	18	ASN	0	0.081	0.035	11.910	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.007	0.031	13.866	0.029	0.029	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.048	-0.037	16.781	0.056	0.056	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.013	-0.021	19.152	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.759	-0.847	21.902	-0.208	-0.208	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.853	-0.918	24.635	-0.184	-0.184	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.803	0.914	22.843	0.224	0.224	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.054	0.006	17.092	0.018	0.018	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.022	0.027	23.926	0.017	0.017	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.084	-0.051	27.612	0.018	0.018	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.015	0.015	22.602	0.010	0.010	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.056	0.026	26.691	0.011	0.011	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.915	0.944	28.156	0.118	0.118	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.073	-0.034	29.176	0.009	0.009	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.033	0.027	26.380	0.006	0.006	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.779	0.878	30.274	0.081	0.081	0.000	0.000	0.000	0.000
31	A	34	MET	0	0.008	0.032	27.997	0.006	0.006	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.951	0.974	33.015	0.035	0.035	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.038	0.034	34.147	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.009	-0.008	33.969	0.004	0.004	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.075	-0.058	30.238	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.814	0.884	29.100	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.012	-0.020	23.505	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.012	0.019	21.034	0.010	0.010	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.874	-0.953	17.740	-0.161	-0.161	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.004	0.001	15.783	0.023	0.023	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.050	0.018	12.336	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.015	-0.002	12.989	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.032	0.014	12.056	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.079	-0.058	12.926	0.032	0.032	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.029	0.004	15.598	0.028	0.028	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.703	-0.815	18.338	-0.164	-0.164	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.002	0.030	19.811	0.022	0.022	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.026	0.015	20.947	0.015	0.015	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.038	-0.012	21.621	0.016	0.016	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.015	-0.017	23.941	0.011	0.011	0.000	0.000	0.000	0.000
51	A	54	TRP	0	0.041	0.003	23.987	0.015	0.015	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.018	0.017	27.089	0.009	0.009	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.821	0.874	28.001	0.119	0.119	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.827	-0.879	29.400	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	58	HIS	0	-0.072	-0.049	29.482	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.006	0.017	32.372	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.034	0.003	26.693	0.007	0.007	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.021	-0.032	28.923	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.029	0.011	25.589	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.058	-0.017	22.363	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.052	0.026	19.021	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.026	0.001	14.959	0.010	0.010	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.795	-0.904	10.490	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	67	MET	0	0.092	0.051	8.641	0.039	0.039	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.033	0.001	8.660	0.157	0.157	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.027	0.018	10.131	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.005	0.003	11.267	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.021	-0.003	8.162	0.023	0.023	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.052	0.016	13.339	0.018	0.018	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.043	-0.025	15.833	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.076	-0.033	14.613	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.057	0.044	17.273	0.008	0.008	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.869	0.928	19.014	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.938	0.978	18.714	0.112	0.112	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.788	0.855	21.150	0.165	0.165	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.058	0.011	23.035	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.892	-0.918	25.011	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.938	-0.950	24.885	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.080	-0.042	25.421	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.021	0.003	28.768	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.054	-0.035	27.140	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.016	-0.038	26.772	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.937	-0.955	27.798	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.807	0.897	29.416	0.050	0.050	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.013	-0.007	23.819	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	HIS	0	0.002	0.008	23.905	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.020	0.014	18.510	0.005	0.005	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.056	-0.037	18.632	0.012	0.012	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.029	-0.011	11.832	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.024	-0.024	14.552	0.055	0.055	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.758	-0.894	12.890	0.508	0.508	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.060	-0.049	13.294	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.028	0.019	12.564	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.014	0.017	14.470	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.071	-0.028	17.763	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.052	0.021	19.530	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.033	-0.011	23.035	0.005	0.005	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.013	-0.013	25.405	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.857	-0.916	28.755	0.029	0.029	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.923	0.962	29.143	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.053	-0.014	26.641	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.806	-0.888	28.799	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.031	0.021	24.440	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.005	0.011	22.766	0.005	0.005	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.005	-0.004	20.094	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	109	CYS	0	0.009	0.013	14.522	0.015	0.015	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.022	0.007	15.995	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	111	GLY	0	-0.024	0.002	12.857	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.032	-0.015	9.843	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.069	0.013	10.726	0.096	0.096	0.000	0.000	0.000	0.000
111	A	114	TRP	0	-0.022	-0.007	3.331	-0.789	-0.249	0.031	-0.163	-0.408	-0.001
112	A	115	ILE	0	-0.069	-0.024	9.046	0.139	0.139	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.014	0.004	10.420	0.093	0.093	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.032	-0.014	11.727	0.002	0.002	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.015	0.004	12.759	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.006	-0.015	14.025	0.038	0.038	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.039	-0.018	17.084	0.021	0.021	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.064	0.049	17.220	0.013	0.013	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.018	-0.021	15.840	0.021	0.021	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.855	-0.918	17.684	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.862	-0.926	20.966	0.074	0.074	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.065	-0.011	16.385	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.030	-0.022	18.725	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.069	0.030	22.209	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.106	-0.054	23.199	0.007	0.007	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.086	-0.048	23.634	0.004	0.004	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.018	0.018	25.901	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.794	0.874	27.721	0.017	0.017	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.016	0.008	31.208	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.000	-0.007	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.025	-0.005	30.406	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.022	-0.023	27.243	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	MET	0	0.008	0.018	22.873	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.026	-0.023	21.373	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.056	0.029	17.614	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.022	-0.011	16.948	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.807	-0.914	14.352	-0.303	-0.303	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.058	-0.033	12.722	0.013	0.013	0.000	0.000	0.000	0.000
139	A	142	TYR	0	-0.006	-0.007	15.961	0.037	0.037	0.000	0.000	0.000	0.000
140	A	143	TRP	0	-0.010	-0.040	16.217	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.792	0.903	20.749	0.242	0.242	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.067	-0.052	22.480	0.024	0.024	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.028	0.016	21.880	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	147	PRO	0	-0.005	0.000	19.128	0.014	0.014	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.014	-0.004	22.339	0.012	0.012	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.044	-0.048	23.013	0.010	0.010	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.670	-0.780	19.141	-0.178	-0.178	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.879	-0.909	18.100	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.042	-0.015	18.263	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.048	0.029	16.571	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	154	GLN	0	0.017	-0.006	13.863	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.073	-0.030	13.468	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.104	-0.055	14.702	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	157	GLY	0	-0.055	-0.020	10.565	-0.068	-0.068	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.057	-0.019	9.459	-0.145	-0.145	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.046	-0.049	11.490	0.043	0.043	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.041	-0.025	12.962	0.051	0.051	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.062	-0.089	16.333	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.052	-0.034	18.717	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.789	-0.865	12.659	-0.293	-0.293	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.003	-0.004	11.643	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.053	0.040	17.333	0.022	0.022	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.009	-0.011	20.418	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.027	0.016	23.135	0.011	0.011	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.008	-0.020	24.418	0.007	0.007	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.017	0.006	25.305	0.010	0.010	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.009	0.005	19.731	0.006	0.006	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.009	-0.014	23.175	0.008	0.008	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.009	0.012	26.191	0.009	0.009	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.049	0.024	23.386	0.009	0.009	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.014	-0.022	20.757	0.006	0.006	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.846	-0.899	25.887	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.938	-0.968	27.492	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.083	-0.035	22.929	0.008	0.008	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.035	-0.006	27.587	0.006	0.006	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.090	-0.078	26.497	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.828	-0.883	29.322	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.004	-0.012	26.854	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.035	-0.017	29.154	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.861	-0.922	28.654	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.030	-0.008	25.520	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.019	0.003	24.568	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.012	0.009	22.876	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.011	-0.012	19.790	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.829	-0.918	21.868	-0.208	-0.208	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.027	-0.051	21.455	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.810	-0.867	21.431	-0.264	-0.264	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.052	0.019	20.524	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.001	-0.012	13.475	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.804	-0.835	16.870	-0.344	-0.344	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.779	0.873	18.614	0.278	0.278	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.019	-0.017	9.488	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.802	-0.912	11.105	-0.967	-0.967	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.007	-0.009	14.223	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.017	-0.001	15.495	0.017	0.017	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.852	0.937	8.523	1.195	1.195	0.000	0.000	0.000	0.000
197	A	200	TRP	0	-0.003	-0.001	12.719	0.052	0.052	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.023	-0.001	14.656	0.044	0.044	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.001	0.004	12.989	0.078	0.078	0.000	0.000	0.000	0.000
200	A	203	MET	0	0.004	0.010	10.110	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.763	0.849	13.134	0.287	0.287	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.907	0.937	16.656	0.271	0.271	0.000	0.000	0.000	0.000
203	A	206	TRP	0	0.052	0.037	11.638	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.013	0.005	13.388	0.044	0.044	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.855	-0.902	15.834	-0.167	-0.167	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.048	-0.017	18.254	0.027	0.027	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.055	-0.021	15.135	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	PRO	0	0.003	0.004	15.778	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.929	-0.969	17.416	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.792	-0.851	11.812	-0.058	-0.058	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.895	-0.954	12.002	0.134	0.134	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.036	-0.022	3.897	-0.251	-0.093	0.000	-0.028	-0.129	0.000
213	A	216	ALA	0	0.008	-0.002	9.531	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.015	-0.004	11.927	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.834	-0.932	6.790	0.054	0.054	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.012	-0.004	8.314	-0.131	-0.131	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.865	0.935	9.680	0.248	0.248	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.026	-0.009	10.526	0.008	0.008	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.726	-0.845	7.399	-0.884	-0.884	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.037	-0.010	10.412	0.027	0.027	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.051	-0.019	13.387	0.030	0.030	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.018	-0.005	11.382	0.048	0.048	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.009	0.020	11.470	0.018	0.018	0.000	0.000	0.000	0.000
224	A	227	PRO	0	0.017	0.008	13.242	0.011	0.011	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.908	0.957	16.768	0.272	0.272	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.805	0.879	9.806	0.810	0.810	0.000	0.000	0.000	0.000
227	A	230	TYR	0	0.014	-0.037	14.670	0.004	0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.018	-0.019	16.097	0.029	0.029	0.000	0.000	0.000	0.000
229	A	232	THR	0	-0.085	-0.048	19.456	0.035	0.035	0.000	0.000	0.000	0.000
230	A	233	TYR	0	0.014	0.004	17.155	0.030	0.030	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.058	0.041	14.902	0.014	0.014	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.768	0.866	16.894	0.270	0.270	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.814	-0.873	19.392	-0.190	-0.190	0.000	0.000	0.000	0.000
234	A	237	CYS	0	-0.003	-0.003	18.986	0.015	0.015	0.000	0.000	0.000	0.000
235	A	238	PHE	0	0.016	0.009	13.163	0.010	0.010	0.000	0.000	0.000	0.000
236	A	239	GLY	0	0.003	-0.001	18.575	0.020	0.020	0.000	0.000	0.000	0.000
237	A	240	TRP	0	0.063	0.013	14.003	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.013	0.006	18.444	0.031	0.031	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.025	0.003	18.901	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	243	PHE	0	-0.010	-0.006	20.307	0.013	0.013	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.003	-0.005	23.208	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.010	-0.002	23.153	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.033	-0.010	27.173	0.005	0.005	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.026	0.019	30.010	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	ARG	1	0.710	0.821	31.095	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)