FMO DATABASE

FMODB ID: ZNNGN

Calculation Name: 5EY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EY6

Chain ID: A

ChEMBL ID:

UniProt ID: B9GQ64

Base Structure: X-ray

Registration Date: 2023-09-27

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2611760.94076
FMO2-HF: Nuclear repulsion	2527019.92301
FMO2-HF: Total energy	-84741.01775
FMO2-MP2: Total energy	-84990.785346

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.
-6.762	-1.82	2.841	-2.396	-5.388	-0.02

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 : -0.021 / q_NPA : -0.023

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	LYS	1	0.901	0.955	3.283	-2.541	-0.722	0.065	-0.884	-1.000	0.000
4	A	7	VAL	0	0.024	0.001	5.405	0.025	0.025	0.000	0.000	0.000	0.000
5	A	8	TYR	0	-0.033	-0.031	8.255	0.112	0.112	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.057	0.000	11.001	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.022	0.003	12.790	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.091	0.016	12.833	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.010	0.033	15.256	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.017	0.019	17.408	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.058	0.035	18.053	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.054	0.021	18.545	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	16	VAL	0	-0.016	-0.014	12.765	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.009	-0.004	13.976	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.860	0.922	15.379	0.089	0.089	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.022	0.020	10.521	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.044	-0.015	9.659	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.063	0.021	11.374	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.014	0.000	13.252	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.002	-0.005	7.145	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.076	-0.030	9.540	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.745	-0.808	11.255	-0.186	-0.186	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.775	0.902	11.648	0.294	0.294	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.879	-0.918	10.152	-0.462	-0.462	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.001	0.011	5.603	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.001	-0.008	3.483	-0.562	-0.068	0.010	-0.151	-0.353	0.000
27	A	30	PHE	0	-0.003	-0.006	2.622	-3.038	-0.927	1.689	-1.668	-2.132	-0.016
28	A	31	GLN	0	0.006	-0.002	2.510	0.020	0.520	1.068	0.284	-1.852	-0.004
29	A	32	ILE	0	0.015	0.008	3.697	-0.066	-0.048	0.009	0.023	-0.051	0.000
30	A	33	ILE	0	-0.034	-0.009	6.821	0.135	0.135	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.003	0.002	9.459	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.041	0.007	13.232	0.020	0.020	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.773	-0.844	15.962	0.032	0.032	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.013	-0.018	19.165	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.081	-0.065	21.761	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.844	0.898	22.007	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.016	0.016	23.696	0.006	0.006	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.804	-0.873	17.531	0.129	0.129	0.000	0.000	0.000	0.000
39	A	42	HIS	0	0.006	0.002	19.085	0.014	0.014	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.890	0.954	20.071	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.907	0.944	18.342	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.037	0.006	20.821	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.858	-0.904	17.830	0.142	0.142	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.014	-0.020	14.047	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.002	-0.007	17.428	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.785	0.873	18.152	-0.126	-0.126	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.016	0.002	12.680	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.004	-0.018	16.629	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.039	0.040	18.462	0.008	0.008	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.014	-0.004	21.962	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.007	-0.015	20.964	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	GLN	0	-0.061	-0.029	20.307	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.012	0.027	16.058	0.008	0.008	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.005	0.000	13.189	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.003	0.000	13.136	0.013	0.013	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.007	0.002	8.034	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.023	0.016	8.418	0.227	0.227	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.725	-0.846	6.255	-0.812	-0.812	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.843	-0.875	6.364	-0.226	-0.226	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.039	-0.030	7.970	0.083	0.083	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.052	-0.010	10.893	0.041	0.041	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.019	-0.018	11.078	0.010	0.010	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.027	-0.006	13.211	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.036	-0.001	14.369	0.005	0.005	0.000	0.000	0.000	0.000
65	A	68	GLU	-1	-0.758	-0.863	16.888	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.021	-0.008	16.003	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.846	0.870	16.768	0.058	0.058	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.015	0.005	18.423	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.030	-0.008	12.136	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	73	CYS	0	-0.043	-0.015	13.852	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.820	0.899	15.438	0.091	0.091	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.010	-0.025	10.428	0.026	0.026	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.032	-0.019	9.904	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	77	CYS	0	-0.047	-0.031	12.341	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.877	-0.914	15.212	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.785	0.869	8.945	0.488	0.488	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.006	-0.011	7.290	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.039	0.023	12.333	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.936	-0.971	14.052	-0.275	-0.275	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.836	0.903	9.727	0.459	0.459	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.012	-0.003	13.814	0.012	0.012	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.806	-0.895	14.890	-0.142	-0.142	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.853	0.920	17.273	0.181	0.181	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.077	0.061	19.300	0.006	0.006	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.028	-0.014	16.549	0.005	0.005	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.015	-0.066	18.715	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.035	0.013	21.196	0.007	0.007	0.000	0.000	0.000	0.000
88	A	91	THR	0	-0.033	-0.041	22.351	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.057	-0.035	24.046	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.045	-0.001	26.218	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.023	0.025	27.518	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.751	-0.825	26.410	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.791	0.897	21.412	0.137	0.137	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.010	-0.007	25.396	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.032	-0.035	28.486	0.005	0.005	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.003	0.011	23.397	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.808	-0.883	24.247	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	101	GLN	0	-0.026	-0.008	26.385	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	TRP	0	0.029	0.006	28.322	0.005	0.005	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.025	0.000	22.962	0.000	0.000	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.804	-0.886	25.795	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.010	0.018	28.429	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.712	-0.821	24.252	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.020	-0.020	26.569	0.005	0.005	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.049	-0.029	27.272	0.009	0.009	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.072	-0.036	30.814	0.006	0.006	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.054	0.040	27.021	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.011	0.037	27.555	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.022	-0.019	28.198	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.040	-0.013	30.734	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.053	-0.006	29.063	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.027	0.015	28.081	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.038	-0.015	28.880	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.007	0.003	32.182	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.039	0.013	26.073	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.027	-0.016	29.095	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.042	0.008	30.176	0.004	0.004	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.023	0.007	32.649	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.040	0.032	28.488	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.105	-0.056	23.250	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.009	0.014	29.166	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.043	0.023	32.230	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.899	0.950	27.599	0.019	0.019	0.000	0.000	0.000	0.000
124	A	127	MET	0	-0.038	-0.025	30.932	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.050	-0.029	32.857	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	ILE	0	0.017	0.025	32.551	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.030	-0.017	36.355	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	GLN	0	0.017	0.018	36.697	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.829	-0.911	38.312	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.029	-0.006	39.640	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	GLY	0	-0.030	0.003	42.292	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.040	-0.047	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.020	0.014	37.181	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.840	0.907	38.733	0.018	0.018	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.043	0.020	40.147	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	139	ASN	0	-0.039	-0.029	35.410	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.766	-0.876	36.684	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.831	-0.889	38.367	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.794	0.888	37.482	0.025	0.025	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.031	0.021	32.452	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.026	0.012	36.055	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	LYS	1	0.857	0.916	38.888	0.028	0.028	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.012	-0.001	33.134	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.011	-0.002	32.620	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.797	-0.879	36.289	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.043	-0.016	37.009	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	TYR	0	-0.019	-0.048	30.126	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.764	-0.857	35.707	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.062	-0.037	38.111	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.813	0.908	33.296	0.059	0.059	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.028	-0.014	31.491	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.026	0.024	35.545	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.919	-0.939	37.989	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.052	-0.023	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.812	0.895	29.768	0.077	0.077	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.002	-0.007	26.914	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.004	0.007	28.051	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.007	-0.001	27.810	0.005	0.005	0.000	0.000	0.000	0.000
159	A	162	GLY	0	-0.003	0.006	29.834	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.839	-0.923	30.903	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.972	-0.989	25.004	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.022	-0.004	19.622	0.002	0.002	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.003	-0.022	22.551	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.028	-0.019	17.539	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.033	0.019	21.109	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.754	-0.842	24.208	-0.090	-0.090	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.011	0.011	16.657	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.049	-0.039	21.036	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	HIS	0	0.023	0.017	21.999	0.014	0.014	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.009	0.011	20.215	0.007	0.007	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.050	-0.022	19.618	0.008	0.008	0.000	0.000	0.000	0.000
172	A	175	ASN	0	-0.038	-0.033	22.120	0.004	0.004	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.053	0.027	25.762	0.006	0.006	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.772	-0.883	23.364	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.063	-0.057	21.396	0.006	0.006	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.023	-0.010	26.929	0.005	0.005	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.003	0.006	29.146	0.004	0.004	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.039	-0.018	25.784	0.006	0.006	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.071	-0.034	28.185	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.085	-0.048	30.214	0.003	0.003	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.792	-0.902	33.377	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.817	0.895	34.389	0.024	0.024	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.070	0.049	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	187	HIS	0	0.000	0.005	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.072	-0.017	35.441	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	PHE	0	0.022	0.003	30.414	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.015	0.000	34.816	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.093	-0.057	37.017	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.777	0.882	37.504	0.038	0.038	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.891	-0.933	37.406	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.016	-0.039	36.512	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.010	-0.014	33.053	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.024	0.012	32.625	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.745	0.874	32.719	0.057	0.057	0.000	0.000	0.000	0.000
195	A	198	TRP	0	-0.014	-0.019	27.700	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	199	TRP	0	0.038	0.013	25.136	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	200	ASN	0	-0.014	0.002	27.682	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.816	-0.887	27.414	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.057	-0.024	24.145	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.100	-0.066	22.916	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.846	-0.915	23.254	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.815	0.876	18.667	0.153	0.153	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.833	-0.934	18.043	-0.118	-0.118	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.106	-0.068	15.145	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	TRP	0	0.031	0.002	15.695	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.816	0.901	18.294	0.104	0.104	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.962	0.979	11.365	0.270	0.270	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.011	0.004	13.788	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.026	-0.007	15.739	0.017	0.017	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.794	-0.884	17.124	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	214	MET	0	-0.069	-0.037	10.451	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.781	0.888	15.201	0.096	0.096	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.785	0.893	17.796	0.071	0.071	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.047	-0.016	15.583	0.011	0.011	0.000	0.000	0.000	0.000
215	A	218	GLY	0	-0.030	-0.008	15.512	0.015	0.015	0.000	0.000	0.000	0.000

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