FMO DATABASE

FMODB ID: 497LN

Calculation Name: 1NXM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NXM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GIQ0

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2231183.250223
FMO2-HF: Nuclear repulsion	2155061.748744
FMO2-HF: Total energy	-76121.501479
FMO2-MP2: Total energy	-76348.85102

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:ASN)

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

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.
-6.515	-2.507	0.442	-1.905	-2.545	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.034

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	PHE	0	0.027	0.005	3.780	-2.354	0.030	-0.039	-1.181	-1.164	-0.003
4	A	7	GLY	0	-0.028	-0.013	5.085	1.231	1.307	-0.001	-0.002	-0.072	0.000
5	A	8	LYS	1	0.808	0.928	2.698	-5.543	-3.995	0.482	-0.722	-1.309	0.010
6	A	9	THR	0	0.002	-0.011	6.892	-0.781	-0.781	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.030	-0.009	9.156	0.113	0.113	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.012	-0.002	9.788	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.020	0.014	11.333	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.789	0.876	6.125	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.029	0.004	12.523	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.005	0.019	12.995	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.959	-0.987	15.268	-0.276	-0.276	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.016	0.019	17.516	0.034	0.034	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.008	0.002	18.129	0.025	0.025	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.045	0.025	19.542	0.021	0.021	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.015	-0.001	20.974	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.012	0.009	15.457	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.045	-0.015	14.946	0.022	0.022	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.747	-0.857	7.508	-1.540	-1.540	0.000	0.000	0.000	0.000
21	A	24	PHE	0	0.016	-0.016	10.881	0.135	0.135	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.799	-0.869	5.497	1.948	1.948	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.015	-0.025	8.351	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.023	-0.015	8.721	0.346	0.346	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.008	0.013	8.445	-0.423	-0.423	0.000	0.000	0.000	0.000
26	A	29	HIS	0	0.005	-0.001	9.104	0.664	0.664	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.034	0.005	11.165	-0.295	-0.295	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.781	-0.857	9.928	1.138	1.138	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.010	-0.012	10.653	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.785	0.856	11.690	-0.779	-0.779	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.004	0.011	13.948	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	35	TRP	0	-0.045	-0.022	11.689	0.190	0.190	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.008	-0.003	13.993	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.798	0.873	12.548	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.937	-0.957	14.657	0.522	0.522	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.012	-0.018	15.051	0.062	0.062	0.000	0.000	0.000	0.000
37	A	40	PHE	0	0.043	0.009	16.064	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.028	0.015	18.481	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.854	0.923	20.210	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.866	-0.923	22.744	0.394	0.394	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.873	0.922	18.386	-0.540	-0.540	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.045	-0.003	15.808	0.026	0.026	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.012	0.009	19.110	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.043	-0.027	20.832	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.052	-0.016	14.693	0.012	0.012	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.022	0.016	17.534	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.021	-0.004	18.338	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.009	0.014	20.274	0.017	0.017	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.734	-0.878	23.732	0.127	0.127	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.019	-0.013	26.908	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.028	-0.009	23.831	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	PHE	0	0.030	-0.019	23.903	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.024	0.002	28.946	0.004	0.004	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.856	-0.924	32.043	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.048	-0.014	32.364	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.757	0.890	31.470	0.020	0.020	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.024	-0.022	25.933	0.005	0.005	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.013	-0.022	27.818	0.005	0.005	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.066	-0.043	22.707	0.016	0.016	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.012	0.029	24.708	0.020	0.020	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.022	-0.011	22.205	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.022	0.005	21.993	0.003	0.003	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.003	-0.006	20.433	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	67	SER	0	-0.047	-0.021	21.252	0.010	0.010	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.894	0.929	20.888	0.276	0.276	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.865	0.919	17.413	0.645	0.645	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.005	0.004	19.714	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.034	0.011	21.384	0.019	0.019	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.010	0.007	20.811	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.800	0.900	21.715	0.387	0.387	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.050	0.031	22.104	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.034	0.003	21.108	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	HIS	0	-0.042	-0.063	24.466	0.033	0.033	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.013	0.009	24.833	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.759	-0.857	26.433	-0.149	-0.149	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.014	-0.004	27.851	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.031	-0.039	26.314	0.023	0.023	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.826	-0.894	23.727	-0.093	-0.093	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.829	0.891	21.075	0.218	0.218	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.014	0.029	15.364	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.011	-0.005	15.738	0.026	0.026	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.004	-0.007	14.229	0.029	0.029	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.009	0.016	13.059	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.014	-0.012	14.526	0.117	0.117	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.787	-0.897	15.835	-0.212	-0.212	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.024	-0.018	12.142	0.016	0.016	0.000	0.000	0.000	0.000
87	A	90	GLY	0	-0.008	0.005	11.858	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.932	0.947	8.970	2.063	2.063	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.014	-0.003	12.206	0.121	0.121	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.019	0.026	11.813	-0.272	-0.272	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.011	-0.012	12.598	0.203	0.203	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.017	0.009	14.247	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	96	TRP	0	-0.029	-0.030	13.023	0.046	0.046	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.050	0.026	18.996	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.768	-0.840	22.178	-0.208	-0.208	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.027	0.018	23.933	0.005	0.005	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.739	0.840	22.904	0.230	0.230	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.868	-0.961	28.910	-0.137	-0.137	0.000	0.000	0.000	0.000
99	A	102	GLY	0	-0.035	-0.025	30.695	0.012	0.012	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.966	-0.991	28.803	-0.157	-0.157	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.023	-0.025	24.083	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.037	0.004	25.218	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.014	-0.006	25.956	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.051	-0.017	21.414	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	108	THR	0	-0.049	-0.041	19.319	0.012	0.012	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.050	-0.047	9.533	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.019	-0.009	13.713	0.057	0.057	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.018	0.014	8.335	-0.488	-0.488	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.006	0.006	7.003	0.257	0.257	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.003	0.011	8.018	-0.210	-0.210	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.762	-0.869	6.690	-2.144	-2.144	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.002	0.002	10.113	0.207	0.207	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.006	-0.027	6.209	0.425	0.425	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.796	0.897	5.330	3.656	3.656	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.010	-0.009	8.754	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.009	-0.009	10.741	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	120	PHE	0	-0.012	-0.004	14.060	0.048	0.048	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.013	-0.003	17.412	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.033	-0.006	19.665	0.028	0.028	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.925	0.955	22.985	0.063	0.063	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.016	-0.030	26.181	0.007	0.007	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.044	-0.009	20.326	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.007	0.002	23.265	0.008	0.008	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.015	-0.014	19.053	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.053	0.009	19.468	0.049	0.049	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.077	-0.038	16.772	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	130	GLN	0	0.033	0.021	16.812	0.017	0.017	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.079	-0.029	16.114	-0.131	-0.131	0.000	0.000	0.000	0.000
129	A	132	LEU	0	0.027	0.015	11.550	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	133	SER	0	-0.059	-0.034	13.599	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.829	-0.920	15.324	-0.469	-0.469	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.005	-0.013	17.693	0.049	0.049	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.008	0.027	15.308	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.015	0.017	17.585	0.039	0.039	0.000	0.000	0.000	0.000
135	A	138	TYR	0	0.045	0.027	16.682	0.032	0.032	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.024	0.009	18.376	0.036	0.036	0.000	0.000	0.000	0.000
137	A	140	TYR	0	0.032	0.020	18.798	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.019	0.008	20.887	0.024	0.024	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.018	-0.018	22.824	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.001	-0.007	25.585	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.796	-0.898	28.239	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.033	-0.005	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.012	0.005	33.300	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.047	0.019	34.757	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.012	-0.011	37.890	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.952	-0.983	39.382	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	150	LEU	0	0.031	0.007	33.805	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.965	0.999	35.611	0.096	0.096	0.000	0.000	0.000	0.000
149	A	152	PRO	0	-0.070	-0.054	36.282	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.830	0.911	34.071	0.087	0.087	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.035	-0.008	30.432	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.036	-0.003	29.984	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.014	-0.017	28.823	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.001	0.006	26.041	0.011	0.011	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.053	-0.036	27.223	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	159	TYR	0	-0.024	-0.046	23.728	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.053	0.039	24.375	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.793	-0.862	26.893	-0.307	-0.307	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.031	-0.025	26.456	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.141	-0.096	26.625	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.012	0.017	23.511	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.933	-0.953	20.873	-0.630	-0.630	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.023	-0.005	18.697	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.873	0.922	17.792	0.686	0.686	0.000	0.000	0.000	0.000
165	A	168	TRP	0	0.010	-0.010	17.365	-0.109	-0.109	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.962	-0.978	14.575	-1.354	-1.354	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.026	-0.032	17.418	0.055	0.055	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.045	0.033	20.925	0.030	0.030	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.935	-0.977	23.644	-0.509	-0.509	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.925	-0.951	23.990	-0.461	-0.461	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.048	-0.010	23.739	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.802	-0.883	24.545	-0.268	-0.268	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.026	0.010	25.666	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.078	-0.052	27.765	0.030	0.030	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.827	-0.937	30.483	-0.212	-0.212	0.000	0.000	0.000	0.000
176	A	179	ALA	0	-0.051	-0.020	32.101	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.779	-0.875	27.675	-0.289	-0.289	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.820	-0.891	29.725	-0.328	-0.328	0.000	0.000	0.000	0.000
179	A	182	ASN	0	-0.104	-0.056	31.445	0.008	0.008	0.000	0.000	0.000	0.000
180	A	183	HIS	0	-0.038	0.009	28.745	0.024	0.024	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.010	0.012	32.408	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.070	0.021	30.934	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	186	LEU	0	0.060	0.020	27.466	0.017	0.017	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.767	0.861	30.797	0.221	0.221	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.864	-0.910	34.171	-0.187	-0.187	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.020	0.007	30.404	0.010	0.010	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.835	0.917	33.658	0.143	0.143	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.043	-0.015	32.010	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.019	0.024	29.257	0.017	0.017	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.857	0.903	32.240	0.095	0.095	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.971	0.968	30.695	0.109	0.109	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.823	-0.885	34.668	-0.080	-0.080	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.813	-0.889	34.151	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.023	0.019	29.179	-0.002	-0.002	0.000	0.000	0.000	0.000

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