FMO DATABASE

FMODB ID: K9613

Calculation Name: 3ZSF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZSF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F9M1

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	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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2680560.629238
FMO2-HF: Nuclear repulsion	2592833.48194
FMO2-HF: Total energy	-87727.147298
FMO2-MP2: Total energy	-87988.139306

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:39:GLY)

Summations of interaction energy for fragment #1(A:39:GLY)

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.
-7.172	-2.628	1.181	-2.668	-3.058	-1.7347234759768E-18

Interaction energy analysis for fragmet #1(A:39:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.013

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	41	LEU	0	0.022	0.011	3.839	1.617	2.287	0.006	-0.381	-0.296	0.001
4	A	42	ILE	0	0.027	0.013	6.605	0.584	0.584	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.824	-0.870	2.848	-3.253	-1.373	0.472	-1.216	-1.136	-0.010
6	A	44	ARG	1	0.739	0.835	2.919	-3.751	-1.757	0.703	-1.071	-1.626	0.009
7	A	45	ILE	0	0.015	0.014	5.554	-0.401	-0.401	0.000	0.000	0.000	0.000
8	A	46	ASN	0	0.020	0.011	8.207	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	47	ASN	0	-0.029	-0.014	5.306	-0.431	-0.431	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.754	0.867	8.481	-0.642	-0.642	0.000	0.000	0.000	0.000
11	A	49	GLY	0	0.043	0.036	6.651	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.057	-0.025	6.905	-0.672	-0.672	0.000	0.000	0.000	0.000
13	A	51	VAL	0	0.031	0.020	7.095	0.469	0.469	0.000	0.000	0.000	0.000
14	A	52	THR	0	-0.023	-0.033	9.096	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	53	VAL	0	0.004	-0.012	11.440	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	54	GLY	0	0.020	0.020	14.944	0.003	0.003	0.000	0.000	0.000	0.000
17	A	55	THR	0	-0.012	-0.026	17.578	0.007	0.007	0.000	0.000	0.000	0.000
18	A	56	GLU	-1	-0.732	-0.859	21.128	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.042	0.000	24.405	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	58	THR	0	-0.032	-0.042	25.485	0.002	0.002	0.000	0.000	0.000	0.000
21	A	59	TYR	0	0.022	0.018	28.222	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	60	ALA	0	-0.009	0.010	29.697	0.005	0.005	0.000	0.000	0.000	0.000
23	A	61	PRO	0	-0.004	0.007	31.868	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	62	PHE	0	0.012	-0.008	27.610	0.008	0.008	0.000	0.000	0.000	0.000
25	A	63	THR	0	-0.035	-0.046	23.546	0.011	0.011	0.000	0.000	0.000	0.000
26	A	64	TYR	0	-0.022	0.001	26.420	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	65	HIS	1	0.803	0.872	24.867	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	66	ASP	-1	-0.805	-0.908	29.074	0.073	0.073	0.000	0.000	0.000	0.000
29	A	67	LYS	1	0.802	0.865	31.741	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	68	ASP	-1	-0.828	-0.881	31.837	0.062	0.062	0.000	0.000	0.000	0.000
31	A	69	GLY	0	0.016	0.017	29.899	0.003	0.003	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.844	0.935	25.309	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	71	LEU	0	-0.031	0.004	21.360	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	72	THR	0	-0.010	-0.054	24.834	0.015	0.015	0.000	0.000	0.000	0.000
35	A	73	GLY	0	0.061	0.027	26.611	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	74	TYR	0	-0.034	-0.032	26.403	0.012	0.012	0.000	0.000	0.000	0.000
37	A	75	ASP	-1	-0.701	-0.815	23.281	0.052	0.052	0.000	0.000	0.000	0.000
38	A	76	VAL	0	-0.010	0.024	21.812	0.015	0.015	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.726	-0.831	21.771	0.154	0.154	0.000	0.000	0.000	0.000
40	A	78	VAL	0	0.012	0.010	22.137	0.015	0.015	0.000	0.000	0.000	0.000
41	A	79	THR	0	-0.031	-0.030	17.269	0.014	0.014	0.000	0.000	0.000	0.000
42	A	80	ARG	1	0.735	0.844	18.277	-0.125	-0.125	0.000	0.000	0.000	0.000
43	A	81	ALA	0	0.039	0.030	19.458	0.029	0.029	0.000	0.000	0.000	0.000
44	A	82	VAL	0	0.002	-0.003	16.672	0.013	0.013	0.000	0.000	0.000	0.000
45	A	83	ALA	0	-0.029	-0.019	15.256	0.029	0.029	0.000	0.000	0.000	0.000
46	A	84	GLU	-1	-0.917	-0.967	15.999	0.264	0.264	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.820	0.907	18.485	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	86	LEU	0	-0.037	-0.014	13.378	0.004	0.004	0.000	0.000	0.000	0.000
49	A	87	GLY	0	0.017	0.024	14.052	0.077	0.077	0.000	0.000	0.000	0.000
50	A	88	VAL	0	-0.074	-0.027	10.595	0.126	0.126	0.000	0.000	0.000	0.000
51	A	89	LYS	1	0.893	0.933	10.948	-0.820	-0.820	0.000	0.000	0.000	0.000
52	A	90	VAL	0	0.009	-0.005	11.645	0.107	0.107	0.000	0.000	0.000	0.000
53	A	91	GLU	-1	-0.851	-0.903	11.924	0.375	0.375	0.000	0.000	0.000	0.000
54	A	92	PHE	0	0.019	0.001	14.105	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	93	LYS	1	0.819	0.901	12.576	-0.182	-0.182	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.775	-0.876	17.197	0.050	0.050	0.000	0.000	0.000	0.000
57	A	95	THR	0	-0.036	-0.019	19.986	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	96	GLN	0	0.043	0.023	22.480	0.006	0.006	0.000	0.000	0.000	0.000
59	A	97	TRP	0	0.030	0.002	24.174	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	98	ASP	-1	-0.887	-0.943	24.037	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	99	SER	0	-0.028	-0.023	22.269	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	100	MET	0	-0.055	0.007	19.917	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	101	MET	0	0.019	0.007	19.171	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	102	ALA	0	-0.008	-0.013	19.813	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	103	GLY	0	-0.031	-0.023	17.588	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	104	LEU	0	0.007	0.016	14.029	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.964	0.996	14.796	0.148	0.148	0.000	0.000	0.000	0.000
68	A	106	ALA	0	-0.081	-0.032	15.943	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	107	GLY	0	0.009	0.007	11.763	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	108	ARG	1	0.889	0.950	10.779	0.130	0.130	0.000	0.000	0.000	0.000
71	A	109	PHE	0	-0.011	-0.016	10.989	0.065	0.065	0.000	0.000	0.000	0.000
72	A	110	ASP	-1	-0.785	-0.838	7.647	0.054	0.054	0.000	0.000	0.000	0.000
73	A	111	VAL	0	-0.022	-0.007	10.714	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.031	-0.008	14.334	0.005	0.005	0.000	0.000	0.000	0.000
75	A	113	ALA	0	0.036	0.018	17.941	0.004	0.004	0.000	0.000	0.000	0.000
76	A	114	ASN	0	-0.020	-0.034	20.614	0.013	0.013	0.000	0.000	0.000	0.000
77	A	115	GLN	0	-0.007	-0.023	23.961	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	116	VAL	0	0.020	0.023	22.876	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	117	GLY	0	0.068	0.028	25.321	0.000	0.000	0.000	0.000	0.000	0.000
80	A	118	LEU	0	-0.044	-0.019	22.478	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	119	THR	0	0.052	0.030	26.492	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	120	SER	0	-0.002	0.018	29.112	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	121	PRO	0	0.103	0.033	28.311	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	122	GLU	-1	-0.823	-0.884	27.822	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.806	0.872	24.538	0.070	0.070	0.000	0.000	0.000	0.000
86	A	124	GLN	0	-0.004	-0.003	23.619	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	125	ALA	0	-0.012	0.003	23.875	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	126	THR	0	-0.083	-0.052	21.361	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	127	PHE	0	-0.031	-0.012	18.184	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.825	-0.897	17.786	-0.147	-0.147	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.806	0.881	19.176	0.022	0.022	0.000	0.000	0.000	0.000
92	A	130	SER	0	-0.039	-0.020	19.266	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	131	GLU	-1	-0.810	-0.905	20.823	0.022	0.022	0.000	0.000	0.000	0.000
94	A	132	PRO	0	-0.053	-0.014	23.536	0.009	0.009	0.000	0.000	0.000	0.000
95	A	133	TYR	0	-0.003	-0.033	21.688	0.006	0.006	0.000	0.000	0.000	0.000
96	A	134	SER	0	-0.010	0.009	26.164	0.006	0.006	0.000	0.000	0.000	0.000
97	A	135	TRP	0	0.018	0.013	29.504	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	136	SER	0	0.002	-0.010	32.341	0.004	0.004	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.032	-0.003	34.951	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	138	ALA	0	-0.010	0.009	37.933	0.001	0.001	0.000	0.000	0.000	0.000
101	A	139	VAL	0	0.001	0.007	41.264	0.001	0.001	0.000	0.000	0.000	0.000
102	A	140	LEU	0	-0.025	-0.006	43.882	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	141	VAL	0	0.009	0.006	46.026	0.002	0.002	0.000	0.000	0.000	0.000
104	A	142	ALA	0	0.038	0.013	48.879	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	143	HIS	0	0.017	-0.001	52.543	0.002	0.002	0.000	0.000	0.000	0.000
106	A	144	ASN	0	0.043	0.006	53.290	0.000	0.000	0.000	0.000	0.000	0.000
107	A	145	ASP	-1	-0.811	-0.880	55.768	0.008	0.008	0.000	0.000	0.000	0.000
108	A	146	SER	0	-0.001	0.019	55.679	0.000	0.000	0.000	0.000	0.000	0.000
109	A	147	ASN	0	0.035	0.017	56.806	0.001	0.001	0.000	0.000	0.000	0.000
110	A	148	ILE	0	0.014	0.014	53.302	0.000	0.000	0.000	0.000	0.000	0.000
111	A	149	LYS	1	0.813	0.893	52.720	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	150	SER	0	-0.029	-0.037	50.709	0.000	0.000	0.000	0.000	0.000	0.000
113	A	151	ILE	0	0.043	0.014	47.401	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	ALA	0	0.007	0.010	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	153	ASP	-1	-0.827	-0.892	54.831	0.004	0.004	0.000	0.000	0.000	0.000
116	A	154	ILE	0	0.038	0.013	51.270	0.000	0.000	0.000	0.000	0.000	0.000
117	A	155	LYS	1	0.885	0.957	55.422	0.004	0.004	0.000	0.000	0.000	0.000
118	A	156	GLY	0	-0.008	-0.012	57.640	0.000	0.000	0.000	0.000	0.000	0.000
119	A	157	VAL	0	-0.029	-0.004	57.143	0.000	0.000	0.000	0.000	0.000	0.000
120	A	158	LYS	1	0.894	0.948	57.010	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	159	THR	0	0.007	0.000	51.201	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.021	0.022	51.975	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	161	GLN	0	-0.010	0.004	47.239	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	SER	0	0.067	0.058	46.077	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.004	-0.015	47.672	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.004	0.002	45.872	0.000	0.000	0.000	0.000	0.000	0.000
127	A	165	SER	0	-0.007	0.002	43.298	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	166	ASN	0	0.046	-0.001	39.965	0.001	0.001	0.000	0.000	0.000	0.000
129	A	167	TYR	0	0.039	0.020	38.927	0.000	0.000	0.000	0.000	0.000	0.000
130	A	168	GLY	0	0.011	0.015	44.858	0.001	0.001	0.000	0.000	0.000	0.000
131	A	169	GLU	-1	-0.965	-0.987	45.272	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	170	LYS	1	0.971	0.979	41.395	0.008	0.008	0.000	0.000	0.000	0.000
133	A	171	ALA	0	0.002	0.011	47.032	0.001	0.001	0.000	0.000	0.000	0.000
134	A	172	LYS	1	0.947	0.971	50.169	0.012	0.012	0.000	0.000	0.000	0.000
135	A	173	ALA	0	-0.012	0.000	48.899	0.000	0.000	0.000	0.000	0.000	0.000
136	A	174	ALA	0	0.003	0.005	50.443	0.000	0.000	0.000	0.000	0.000	0.000
137	A	175	GLY	0	-0.041	-0.017	52.075	0.001	0.001	0.000	0.000	0.000	0.000
138	A	176	ALA	0	0.001	0.014	53.620	0.001	0.001	0.000	0.000	0.000	0.000
139	A	177	GLN	0	-0.008	-0.002	55.592	0.000	0.000	0.000	0.000	0.000	0.000
140	A	178	LEU	0	-0.012	-0.010	51.699	0.001	0.001	0.000	0.000	0.000	0.000
141	A	179	VAL	0	-0.005	-0.003	54.294	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	PRO	0	-0.020	-0.011	52.939	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	VAL	0	-0.007	-0.010	49.536	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	ASP	-1	-0.839	-0.906	47.417	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	183	GLY	0	-0.018	-0.025	45.256	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	184	LEU	0	0.001	0.012	42.360	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.077	0.052	45.571	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	GLN	0	0.002	0.000	47.435	0.000	0.000	0.000	0.000	0.000	0.000
149	A	187	SER	0	-0.056	-0.042	48.050	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.024	0.006	46.586	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	THR	0	0.060	0.027	50.744	0.000	0.000	0.000	0.000	0.000	0.000
152	A	190	LEU	0	-0.040	-0.032	53.335	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	ILE	0	-0.058	-0.015	51.391	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	GLU	-1	-0.913	-0.963	51.999	0.012	0.012	0.000	0.000	0.000	0.000
155	A	193	GLN	0	-0.062	-0.039	56.198	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.810	0.912	58.523	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	195	ARG	1	0.897	0.960	58.455	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	196	ALA	0	-0.067	-0.035	55.383	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	ASP	-1	-0.871	-0.939	56.691	0.005	0.005	0.000	0.000	0.000	0.000
160	A	198	ALA	0	-0.027	-0.030	52.034	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	THR	0	0.008	-0.007	47.643	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	LEU	0	-0.017	0.001	45.941	0.001	0.001	0.000	0.000	0.000	0.000
163	A	201	ASN	0	-0.006	-0.020	41.884	0.000	0.000	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.753	-0.850	36.574	0.009	0.009	0.000	0.000	0.000	0.000
165	A	203	GLU	-1	-0.794	-0.881	37.627	0.022	0.022	0.000	0.000	0.000	0.000
166	A	204	LEU	0	0.012	0.002	32.659	0.003	0.003	0.000	0.000	0.000	0.000
167	A	205	ALA	0	0.010	0.003	36.662	0.003	0.003	0.000	0.000	0.000	0.000
168	A	206	VAL	0	-0.014	-0.010	38.405	0.001	0.001	0.000	0.000	0.000	0.000
169	A	207	LEU	0	-0.017	-0.006	37.958	0.001	0.001	0.000	0.000	0.000	0.000
170	A	208	ASP	-1	-0.793	-0.882	36.462	0.031	0.031	0.000	0.000	0.000	0.000
171	A	209	TYR	0	0.027	0.007	38.656	0.001	0.001	0.000	0.000	0.000	0.000
172	A	210	LEU	0	0.009	-0.008	42.030	0.000	0.000	0.000	0.000	0.000	0.000
173	A	211	LYS	1	0.812	0.934	36.884	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	212	LYS	1	0.768	0.869	36.627	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	213	ASN	0	-0.080	-0.024	42.832	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	214	PRO	0	0.047	0.018	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	215	ASN	0	-0.026	-0.022	48.006	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	ALA	0	0.002	0.002	48.817	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	217	GLY	0	0.035	0.027	50.904	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	218	VAL	0	-0.059	-0.023	49.206	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	219	LYS	1	0.813	0.899	49.238	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	220	ILE	0	0.007	-0.002	43.329	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	221	VAL	0	-0.050	-0.029	47.732	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	TRP	0	0.023	0.008	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	223	SER	0	-0.044	-0.037	42.286	0.002	0.002	0.000	0.000	0.000	0.000
186	A	224	ALA	0	0.022	0.023	40.478	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	PRO	0	0.006	0.012	41.250	0.002	0.002	0.000	0.000	0.000	0.000
188	A	226	ALA	0	0.038	0.004	37.277	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	227	ASP	-1	-0.902	-0.946	36.739	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	228	GLU	-1	-0.913	-0.969	38.238	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	229	LYS	1	0.739	0.880	35.401	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	230	VAL	0	-0.017	-0.014	31.029	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	231	GLY	0	0.051	0.021	29.646	0.005	0.005	0.000	0.000	0.000	0.000
194	A	232	SER	0	-0.040	-0.030	26.347	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	233	GLY	0	0.030	0.010	23.285	0.010	0.010	0.000	0.000	0.000	0.000
196	A	234	LEU	0	-0.010	0.010	17.135	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	235	ILE	0	-0.036	-0.013	18.714	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	236	VAL	0	0.030	0.003	13.649	0.010	0.010	0.000	0.000	0.000	0.000
199	A	237	ASN	0	0.012	-0.019	12.819	0.053	0.053	0.000	0.000	0.000	0.000
200	A	238	LYS	1	0.837	0.912	14.722	0.135	0.135	0.000	0.000	0.000	0.000
201	A	239	GLY	0	0.018	0.024	14.137	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	240	ASN	0	-0.030	-0.031	10.164	-0.190	-0.190	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.857	-0.925	12.645	-0.131	-0.131	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.886	-0.955	11.617	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	243	ALA	0	-0.013	-0.005	10.590	0.075	0.075	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.010	0.012	12.588	0.055	0.055	0.000	0.000	0.000	0.000
207	A	245	ALA	0	0.032	0.032	16.209	0.029	0.029	0.000	0.000	0.000	0.000
208	A	246	LYS	1	0.904	0.964	12.353	-0.204	-0.204	0.000	0.000	0.000	0.000
209	A	247	PHE	0	0.040	0.003	12.448	0.024	0.024	0.000	0.000	0.000	0.000
210	A	248	SER	0	0.013	-0.015	17.099	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	249	THR	0	-0.049	-0.016	18.973	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.038	0.024	18.403	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	251	ILE	0	-0.027	-0.015	20.401	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	252	ASN	0	-0.015	-0.025	22.890	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	253	GLU	-1	-0.862	-0.919	21.871	0.158	0.158	0.000	0.000	0.000	0.000
216	A	254	LEU	0	-0.029	-0.005	22.168	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	255	LYS	1	0.805	0.907	26.043	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.017	-0.001	28.306	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	257	ASP	-1	-0.788	-0.857	26.830	0.116	0.116	0.000	0.000	0.000	0.000
220	A	258	GLY	0	0.040	0.020	30.151	0.000	0.000	0.000	0.000	0.000	0.000
221	A	259	THR	0	-0.031	-0.052	26.591	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	260	LEU	0	0.009	0.001	25.366	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	LYS	1	0.908	0.948	29.185	-0.053	-0.053	0.000	0.000	0.000	0.000
224	A	262	LYS	1	0.784	0.886	30.099	-0.100	-0.100	0.000	0.000	0.000	0.000
225	A	263	LEU	0	0.034	0.017	26.272	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	264	GLY	0	0.036	0.020	30.884	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.828	-0.911	33.467	0.041	0.041	0.000	0.000	0.000	0.000
228	A	266	GLN	0	-0.037	-0.017	30.318	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	267	PHE	0	-0.031	-0.029	28.945	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	268	PHE	0	-0.010	-0.029	31.565	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	269	GLY	0	-0.058	-0.005	36.725	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	270	LYS	1	0.864	0.913	37.520	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	271	ASP	-1	-0.807	-0.889	33.611	0.052	0.052	0.000	0.000	0.000	0.000
234	A	272	ILE	0	-0.002	0.009	31.323	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	273	SER	0	-0.039	-0.024	29.579	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	274	VAL	0	-0.017	-0.009	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	275	GLN	0	-0.023	-0.011	32.995	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:GLY)