FMO DATABASE

FMODB ID: 4J6KN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3051964.007324
FMO2-HF: Nuclear repulsion	2956266.293732
FMO2-HF: Total energy	-95697.713592
FMO2-MP2: Total energy	-95974.027845

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.
-4.99	1.13	2.534	-3.051	-5.603	0.004

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 : 0.047 / q_NPA : 0.014

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	0.031	0.008	2.266	-3.638	0.191	2.066	-2.370	-3.525	0.007
4	A	7	PHE	0	0.004	0.013	2.663	-1.169	0.104	0.402	-0.417	-1.258	-0.002
5	A	8	THR	0	0.023	-0.001	4.090	-0.059	0.170	0.002	-0.053	-0.179	0.000
6	A	9	ILE	0	-0.057	-0.017	6.747	0.346	0.346	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.001	-0.021	6.697	0.135	0.135	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.749	-0.855	8.127	-0.927	-0.927	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.047	-0.051	10.143	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.900	-0.933	12.189	-0.338	-0.338	0.000	0.000	0.000	0.000
11	A	14	HIS	0	-0.099	-0.034	12.552	0.036	0.036	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.796	0.877	14.805	0.259	0.259	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.007	-0.008	16.206	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	17	HIS	1	0.811	0.888	10.258	0.844	0.844	0.000	0.000	0.000	0.000
15	A	18	ASN	0	0.030	-0.004	11.872	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.014	0.016	13.949	0.029	0.029	0.000	0.000	0.000	0.000
17	A	20	PHE	0	-0.042	0.000	16.774	0.042	0.042	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.046	-0.013	18.996	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.795	-0.871	21.549	-0.244	-0.244	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.859	-0.920	23.760	-0.181	-0.181	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.800	0.910	22.826	0.189	0.189	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.083	0.031	17.429	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.007	0.024	23.704	0.012	0.012	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.074	-0.051	27.204	0.017	0.017	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.003	0.017	22.269	0.009	0.009	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.070	0.029	26.350	0.010	0.010	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.937	0.968	27.759	0.129	0.129	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.109	-0.046	28.852	0.010	0.010	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.052	0.026	26.455	0.007	0.007	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.771	0.896	30.445	0.095	0.095	0.000	0.000	0.000	0.000
31	A	34	MET	0	0.029	0.039	28.020	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.945	0.970	32.994	0.069	0.069	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.028	0.025	34.223	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.028	0.006	33.577	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.089	-0.051	29.787	0.003	0.003	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.820	0.888	28.828	0.077	0.077	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.029	-0.035	23.313	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.002	0.001	21.059	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.877	-0.945	17.555	-0.315	-0.315	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.011	-0.015	15.629	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.044	0.014	12.475	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.023	-0.001	13.131	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.052	0.031	12.406	0.010	0.010	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.067	-0.049	13.309	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.018	-0.006	16.284	0.050	0.050	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.706	-0.816	18.372	-0.229	-0.229	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.017	0.014	19.492	0.029	0.029	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.000	-0.004	20.992	0.024	0.024	0.000	0.000	0.000	0.000
49	A	52	CYS	0	-0.022	-0.006	22.032	0.024	0.024	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.001	-0.011	23.747	0.023	0.023	0.000	0.000	0.000	0.000
51	A	54	TRP	0	0.044	0.008	23.355	0.016	0.016	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.014	0.019	26.994	0.015	0.015	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.809	0.859	27.865	0.171	0.171	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.826	-0.864	29.721	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	58	HIS	0	-0.072	-0.049	29.297	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.010	0.005	32.268	0.007	0.007	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.065	-0.016	26.432	0.007	0.007	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.016	-0.009	28.885	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.053	0.026	25.275	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.058	-0.031	22.871	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.050	0.019	19.039	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.041	-0.004	15.187	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.804	-0.917	10.937	-0.841	-0.841	0.000	0.000	0.000	0.000
64	A	67	MET	0	0.095	0.048	8.714	0.033	0.033	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.035	0.010	8.946	0.047	0.047	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.028	0.013	10.272	0.076	0.076	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.012	0.001	11.843	0.070	0.070	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.024	0.001	8.827	0.060	0.060	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.049	0.025	13.956	0.091	0.091	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.050	-0.029	16.085	0.057	0.057	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.014	-0.019	14.818	0.009	0.009	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.038	0.038	17.829	0.028	0.028	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.867	0.938	19.576	0.230	0.230	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.926	0.967	18.887	0.304	0.304	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.792	0.870	21.527	0.252	0.252	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.040	-0.009	23.449	0.017	0.017	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.910	-0.929	25.576	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.917	-0.930	25.059	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.088	-0.051	26.034	0.011	0.011	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.008	0.008	29.380	0.009	0.009	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.039	-0.030	27.940	0.009	0.009	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.047	-0.055	27.379	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.975	-0.970	28.332	-0.093	-0.093	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.847	0.921	30.098	0.117	0.117	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.034	-0.009	24.383	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	HIS	0	0.010	0.002	24.273	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.019	0.033	19.032	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.045	-0.022	18.784	0.015	0.015	0.000	0.000	0.000	0.000
89	A	92	HIS	0	-0.025	-0.011	12.006	0.009	0.009	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.031	-0.024	14.765	0.061	0.061	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.756	-0.902	12.434	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.050	-0.044	13.205	0.007	0.007	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.008	0.006	12.654	0.004	0.004	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.020	0.013	14.417	0.021	0.021	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.069	-0.021	17.927	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.048	0.013	19.543	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.039	-0.007	23.137	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	ASN	0	0.004	0.002	25.351	0.013	0.013	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.892	-0.928	28.577	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.950	0.972	28.631	0.038	0.038	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.057	-0.032	26.515	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.810	-0.895	28.662	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.028	0.004	24.777	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.013	0.014	22.799	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.007	-0.016	20.252	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	CYS	0	0.009	0.027	14.610	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.006	-0.006	16.009	0.007	0.007	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.027	0.021	12.493	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.036	0.005	9.737	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.051	-0.028	10.763	0.076	0.076	0.000	0.000	0.000	0.000
111	A	114	TRP	0	-0.055	-0.022	3.063	-0.753	-0.145	0.063	-0.174	-0.497	-0.001
112	A	115	ILE	0	-0.057	-0.023	9.281	0.101	0.101	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.013	0.008	10.846	0.075	0.075	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.015	-0.003	12.654	0.052	0.052	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.016	-0.010	12.730	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.068	0.044	14.385	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.015	0.013	17.073	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.034	0.027	17.617	0.009	0.009	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.018	-0.023	16.060	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.890	-0.927	17.855	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.867	-0.937	21.230	0.012	0.012	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.032	0.005	16.474	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.016	0.016	18.851	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.054	0.032	22.022	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.101	-0.057	23.367	0.013	0.013	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.123	-0.070	24.044	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.009	0.025	26.063	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.788	0.873	27.889	0.081	0.081	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.031	0.012	31.311	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.003	0.001	32.958	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.004	0.009	30.191	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ILE	0	0.000	-0.013	26.861	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	MET	0	0.000	0.010	22.891	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.020	-0.008	21.234	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.049	0.017	17.977	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.031	-0.012	16.748	0.010	0.010	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.841	-0.931	15.140	-0.246	-0.246	0.000	0.000	0.000	0.000
138	A	141	PRO	0	-0.055	-0.025	12.877	0.012	0.012	0.000	0.000	0.000	0.000
139	A	142	TYR	0	0.016	0.005	16.117	0.031	0.031	0.000	0.000	0.000	0.000
140	A	143	TRP	0	-0.015	-0.049	16.174	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.788	0.886	20.244	0.140	0.140	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.065	-0.061	21.805	0.010	0.010	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.010	0.011	21.699	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.007	0.010	19.231	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.003	-0.002	22.492	0.006	0.006	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.003	-0.015	23.133	0.005	0.005	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.670	-0.787	19.376	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.906	-0.940	18.335	0.028	0.028	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.003	-0.003	18.164	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.031	0.017	17.061	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	154	GLN	0	0.008	-0.003	14.465	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.116	-0.042	13.868	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.127	-0.068	14.289	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	157	GLY	0	-0.049	-0.027	10.226	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.051	-0.002	9.251	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.032	-0.036	11.599	0.049	0.049	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.025	-0.027	13.343	0.015	0.015	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.066	-0.081	16.375	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.061	-0.027	18.894	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.802	-0.884	13.020	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	164	PHE	0	0.003	0.004	11.632	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.070	0.042	17.575	0.020	0.020	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.006	0.010	20.858	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.047	0.028	23.566	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.017	-0.018	24.977	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.002	-0.002	25.498	0.006	0.006	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.003	0.007	19.970	0.005	0.005	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.021	-0.019	23.569	0.001	0.001	0.000	0.000	0.000	0.000
169	A	172	GLY	0	-0.001	0.002	26.442	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.029	0.021	23.739	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.008	-0.020	20.694	0.003	0.003	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.842	-0.895	25.845	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.935	-0.950	27.819	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.074	-0.037	23.556	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	GLY	0	-0.066	-0.027	28.136	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.079	-0.072	26.655	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.833	-0.891	29.700	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.010	-0.015	27.094	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.042	-0.020	29.318	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.853	-0.945	28.437	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.024	0.006	25.574	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.034	-0.001	24.353	0.004	0.004	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.002	-0.006	22.815	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	187	ALA	0	-0.018	-0.027	19.935	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.804	-0.915	21.918	-0.163	-0.163	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.043	-0.042	21.191	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.826	-0.881	21.015	-0.199	-0.199	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.056	0.009	20.576	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	192	TRP	0	0.004	0.000	13.146	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.821	-0.849	16.822	-0.221	-0.221	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.817	0.891	17.795	0.199	0.199	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.013	-0.011	9.196	0.003	0.003	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.811	-0.913	11.294	-0.574	-0.574	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.017	-0.020	13.989	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.010	0.010	14.812	0.011	0.011	0.000	0.000	0.000	0.000
196	A	199	LYS	1	0.851	0.922	8.436	0.793	0.793	0.000	0.000	0.000	0.000
197	A	200	TRP	0	-0.018	-0.010	12.331	0.048	0.048	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.036	-0.012	14.688	0.039	0.039	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.008	0.008	12.596	0.055	0.055	0.000	0.000	0.000	0.000
200	A	203	MET	0	0.018	0.020	9.601	0.007	0.007	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.791	0.871	12.757	0.154	0.154	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.900	0.938	16.214	0.203	0.203	0.000	0.000	0.000	0.000
203	A	206	TRP	0	0.044	0.023	11.272	0.006	0.006	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.002	-0.005	12.967	0.026	0.026	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.891	-0.909	15.638	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.042	-0.016	17.761	0.012	0.012	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.043	-0.023	15.069	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.034	-0.007	15.816	0.005	0.005	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.910	-0.960	17.692	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.790	-0.853	11.656	-0.128	-0.128	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.869	-0.945	11.720	0.138	0.138	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.078	-0.038	3.843	-0.197	-0.016	0.001	-0.037	-0.144	0.000
213	A	216	ALA	0	0.013	0.008	9.489	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.015	-0.009	12.100	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.828	-0.929	6.971	0.437	0.437	0.000	0.000	0.000	0.000
216	A	219	VAL	0	0.002	0.003	7.998	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.873	0.935	9.409	0.028	0.028	0.000	0.000	0.000	0.000
218	A	221	ALA	0	-0.031	-0.011	10.561	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-0.773	-0.872	7.106	-0.300	-0.300	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.013	-0.013	10.112	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.046	-0.018	13.160	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.003	0.005	11.600	0.006	0.006	0.000	0.000	0.000	0.000
223	A	226	ALA	0	0.002	0.023	11.425	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	227	PRO	0	0.001	-0.001	13.130	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.947	0.973	16.606	0.058	0.058	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.835	0.895	9.533	0.282	0.282	0.000	0.000	0.000	0.000
227	A	230	TYR	0	0.004	-0.037	14.405	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.013	-0.013	15.870	0.011	0.011	0.000	0.000	0.000	0.000
229	A	232	THR	0	-0.096	-0.047	18.862	0.018	0.018	0.000	0.000	0.000	0.000
230	A	233	TYR	0	0.003	-0.011	16.848	0.019	0.019	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.079	0.036	14.458	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.783	0.888	16.551	0.160	0.160	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.814	-0.881	19.126	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	237	CYS	0	-0.036	-0.007	18.765	0.009	0.009	0.000	0.000	0.000	0.000
235	A	238	PHE	0	0.010	0.008	12.787	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	GLY	0	-0.001	0.004	18.054	0.005	0.005	0.000	0.000	0.000	0.000
237	A	240	TRP	0	0.056	0.003	13.614	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.004	0.005	18.490	0.022	0.022	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.013	0.016	19.037	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	243	PHE	0	-0.010	-0.010	20.533	0.018	0.018	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.016	-0.008	23.597	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.008	-0.006	23.425	0.010	0.010	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.004	-0.007	27.100	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.011	0.023	29.971	0.004	0.004	0.000	0.000	0.000	0.000
245	A	248	ARG	1	0.724	0.830	31.228	0.047	0.047	0.000	0.000	0.000	0.000

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