FMO DATABASE

FMODB ID: 2N86R

Calculation Name: 4B5Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B5Z

Chain ID: A

ChEMBL ID:

UniProt ID: P14738

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	OptH
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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4236989.845629
FMO2-HF: Nuclear repulsion	4116197.370977
FMO2-HF: Total energy	-120792.474652
FMO2-MP2: Total energy	-121148.949761

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:194:GLY)

Summations of interaction energy for fragment #1(A:194: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.
-7.496	-1.538	0.839	-3.587	-3.209	-0.017

Interaction energy analysis for fragmet #1(A:194:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.019

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	196	ASP	-1	-0.822	-0.897	3.811	-3.002	-0.878	-0.018	-1.168	-0.937	0.003
4	A	197	VAL	0	0.012	-0.001	6.343	0.533	0.533	0.000	0.000	0.000	0.000
5	A	198	THR	0	0.038	-0.008	8.718	0.414	0.414	0.000	0.000	0.000	0.000
6	A	199	SER	0	-0.069	-0.033	11.809	0.127	0.127	0.000	0.000	0.000	0.000
7	A	200	LYS	1	0.909	0.961	10.180	0.752	0.752	0.000	0.000	0.000	0.000
8	A	201	VAL	0	-0.023	0.001	12.391	0.091	0.091	0.000	0.000	0.000	0.000
9	A	202	THR	0	-0.001	0.009	14.983	0.014	0.014	0.000	0.000	0.000	0.000
10	A	203	VAL	0	-0.002	-0.002	18.746	0.012	0.012	0.000	0.000	0.000	0.000
11	A	204	GLU	-1	-0.913	-0.948	21.196	-0.154	-0.154	0.000	0.000	0.000	0.000
12	A	205	ILE	0	-0.006	-0.015	23.847	0.020	0.020	0.000	0.000	0.000	0.000
13	A	206	GLY	0	0.045	0.019	24.425	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	207	SER	0	-0.018	-0.012	25.684	0.014	0.014	0.000	0.000	0.000	0.000
15	A	208	ILE	0	-0.004	0.003	26.395	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	209	GLU	-1	-0.948	-0.972	29.506	-0.116	-0.116	0.000	0.000	0.000	0.000
17	A	210	GLY	0	0.067	0.017	32.473	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	211	HIS	0	0.051	0.029	35.161	0.000	0.000	0.000	0.000	0.000	0.000
19	A	212	ASN	0	-0.051	0.007	36.953	0.002	0.002	0.000	0.000	0.000	0.000
20	A	213	ASN	0	0.043	0.027	35.538	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	214	THR	0	-0.072	-0.066	37.183	0.001	0.001	0.000	0.000	0.000	0.000
22	A	215	ASN	0	0.018	-0.016	37.709	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	216	LYS	1	0.957	0.996	39.051	0.082	0.082	0.000	0.000	0.000	0.000
24	A	217	VAL	0	0.008	0.001	34.543	0.000	0.000	0.000	0.000	0.000	0.000
25	A	218	GLU	-1	-0.886	-0.957	37.784	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	219	PRO	0	0.011	0.014	35.364	0.004	0.004	0.000	0.000	0.000	0.000
27	A	220	HIS	0	0.042	0.006	37.050	0.006	0.006	0.000	0.000	0.000	0.000
28	A	221	ALA	0	-0.118	-0.049	39.820	0.006	0.006	0.000	0.000	0.000	0.000
29	A	222	GLY	0	0.029	0.020	36.413	0.003	0.003	0.000	0.000	0.000	0.000
30	A	223	GLN	0	-0.005	0.006	35.893	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	224	ARG	1	0.880	0.937	30.420	0.107	0.107	0.000	0.000	0.000	0.000
32	A	225	ALA	0	0.020	0.020	30.166	0.007	0.007	0.000	0.000	0.000	0.000
33	A	226	VAL	0	-0.036	-0.021	28.025	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	227	LEU	0	0.013	0.015	21.941	0.003	0.003	0.000	0.000	0.000	0.000
35	A	228	LYS	1	0.901	0.950	24.868	0.130	0.130	0.000	0.000	0.000	0.000
36	A	229	TYR	0	0.034	0.004	19.930	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	230	LYS	1	0.897	0.953	21.983	0.163	0.163	0.000	0.000	0.000	0.000
38	A	231	LEU	0	0.007	0.009	16.210	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	232	LYS	1	0.964	0.974	18.545	0.225	0.225	0.000	0.000	0.000	0.000
40	A	233	PHE	0	-0.005	-0.020	13.052	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	234	GLU	-1	-0.942	-0.968	13.100	-0.361	-0.361	0.000	0.000	0.000	0.000
42	A	235	ASN	0	0.043	0.010	13.183	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	236	GLY	0	-0.029	-0.013	11.694	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	237	LEU	0	-0.041	-0.005	8.025	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	238	HIS	0	0.023	-0.007	4.912	0.330	0.330	0.000	0.000	0.000	0.000
46	A	239	GLN	0	0.038	0.017	5.206	-0.658	-0.658	0.000	0.000	0.000	0.000
47	A	240	GLY	0	-0.108	-0.055	3.268	1.264	1.963	0.042	-0.240	-0.501	-0.001
48	A	241	ASP	-1	-0.786	-0.880	2.949	-10.403	-7.486	0.806	-2.182	-1.541	-0.019
49	A	242	TYR	0	-0.064	-0.036	3.585	1.732	1.950	0.009	0.003	-0.230	0.000
50	A	243	PHE	0	-0.007	0.008	6.763	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	244	ASP	-1	-0.741	-0.845	10.299	-1.329	-1.329	0.000	0.000	0.000	0.000
52	A	245	PHE	0	-0.011	-0.016	13.199	0.078	0.078	0.000	0.000	0.000	0.000
53	A	246	THR	0	-0.051	-0.023	16.981	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	247	LEU	0	-0.016	-0.005	19.616	0.035	0.035	0.000	0.000	0.000	0.000
55	A	248	SER	0	0.014	-0.010	22.787	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	249	ASN	0	0.027	-0.004	25.958	0.012	0.012	0.000	0.000	0.000	0.000
57	A	250	ASN	0	0.026	0.051	26.810	0.000	0.000	0.000	0.000	0.000	0.000
58	A	251	VAL	0	-0.013	0.012	25.702	0.018	0.018	0.000	0.000	0.000	0.000
59	A	252	ASN	0	0.024	0.015	24.363	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	253	THR	0	0.067	0.029	20.807	0.007	0.007	0.000	0.000	0.000	0.000
61	A	254	HIS	0	-0.059	-0.031	22.924	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	255	GLY	0	0.004	0.009	25.431	0.019	0.019	0.000	0.000	0.000	0.000
63	A	256	VAL	0	0.027	0.007	28.558	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	257	SER	0	-0.010	0.020	25.754	0.010	0.010	0.000	0.000	0.000	0.000
65	A	258	THR	0	0.020	-0.009	25.926	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	259	ALA	0	-0.017	0.000	22.412	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	260	ARG	1	0.903	0.935	18.864	0.195	0.195	0.000	0.000	0.000	0.000
68	A	261	LYS	1	0.912	0.967	14.070	0.218	0.218	0.000	0.000	0.000	0.000
69	A	262	VAL	0	0.023	0.025	16.610	0.014	0.014	0.000	0.000	0.000	0.000
70	A	263	PRO	0	-0.001	0.003	18.340	0.019	0.019	0.000	0.000	0.000	0.000
71	A	264	GLU	-1	-0.855	-0.898	16.449	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	265	ILE	0	0.032	0.039	13.908	0.010	0.010	0.000	0.000	0.000	0.000
73	A	266	LYS	1	0.883	0.933	15.951	0.050	0.050	0.000	0.000	0.000	0.000
74	A	267	ASN	0	-0.009	-0.007	18.154	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	268	GLY	0	0.018	0.012	19.628	0.027	0.027	0.000	0.000	0.000	0.000
76	A	269	SER	0	-0.024	-0.037	22.379	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	270	VAL	0	0.006	0.029	16.336	0.009	0.009	0.000	0.000	0.000	0.000
78	A	271	VAL	0	-0.009	-0.006	14.264	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	272	MET	0	0.025	0.046	13.279	0.074	0.074	0.000	0.000	0.000	0.000
80	A	273	ALA	0	0.040	0.022	11.154	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	274	THR	0	-0.039	-0.005	10.834	0.040	0.040	0.000	0.000	0.000	0.000
82	A	275	GLY	0	0.086	0.039	11.471	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	276	GLU	-1	-1.051	-1.039	9.877	-0.632	-0.632	0.000	0.000	0.000	0.000
84	A	277	VAL	0	-0.010	-0.002	14.359	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	278	LEU	0	-0.005	0.010	11.287	0.030	0.030	0.000	0.000	0.000	0.000
86	A	279	GLU	-1	-0.872	-0.979	15.252	-0.546	-0.546	0.000	0.000	0.000	0.000
87	A	280	GLY	0	-0.055	0.023	18.479	0.031	0.031	0.000	0.000	0.000	0.000
88	A	281	GLY	0	0.021	0.003	20.642	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	282	LYS	1	0.891	0.948	13.968	0.882	0.882	0.000	0.000	0.000	0.000
90	A	283	ILE	0	-0.030	-0.012	15.523	0.016	0.016	0.000	0.000	0.000	0.000
91	A	284	ARG	1	0.862	0.910	7.665	1.698	1.698	0.000	0.000	0.000	0.000
92	A	285	TYR	0	-0.046	-0.078	11.204	0.157	0.157	0.000	0.000	0.000	0.000
93	A	286	THR	0	0.018	0.003	5.367	-0.435	-0.435	0.000	0.000	0.000	0.000
94	A	287	PHE	0	-0.011	-0.016	6.664	0.412	0.412	0.000	0.000	0.000	0.000
95	A	288	THR	0	-0.041	-0.048	7.196	0.265	0.265	0.000	0.000	0.000	0.000
96	A	289	ASN	0	0.016	-0.010	9.008	0.058	0.058	0.000	0.000	0.000	0.000
97	A	290	ASP	-1	-0.902	-0.952	10.570	0.270	0.270	0.000	0.000	0.000	0.000
98	A	291	ILE	0	-0.040	-0.019	8.384	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	292	GLU	-1	-0.795	-0.912	8.113	1.277	1.277	0.000	0.000	0.000	0.000
100	A	293	ASP	-1	-0.997	-0.996	11.527	0.332	0.332	0.000	0.000	0.000	0.000
101	A	294	LYS	1	0.811	0.934	13.852	-0.221	-0.221	0.000	0.000	0.000	0.000
102	A	295	VAL	0	-0.025	-0.028	15.408	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	296	ASP	-1	-0.983	-0.986	18.010	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	297	VAL	0	0.011	0.020	14.618	0.007	0.007	0.000	0.000	0.000	0.000
105	A	298	THR	0	-0.040	-0.023	17.523	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	299	ALA	0	0.002	-0.013	17.498	0.024	0.024	0.000	0.000	0.000	0.000
107	A	300	GLU	-1	-0.941	-0.957	19.423	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	301	LEU	0	-0.039	-0.014	17.561	0.004	0.004	0.000	0.000	0.000	0.000
109	A	302	GLU	-1	-0.920	-0.954	21.276	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	303	ILE	0	-0.017	-0.021	19.367	0.003	0.003	0.000	0.000	0.000	0.000
111	A	304	ASN	0	-0.011	-0.009	23.888	0.007	0.007	0.000	0.000	0.000	0.000
112	A	305	LEU	0	0.013	0.006	23.987	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	306	PHE	0	-0.029	-0.018	26.845	0.019	0.019	0.000	0.000	0.000	0.000
114	A	307	ILE	0	0.041	0.009	29.186	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	308	ASP	-1	-0.832	-0.921	28.562	-0.169	-0.169	0.000	0.000	0.000	0.000
116	A	309	PRO	0	0.019	0.011	31.100	0.003	0.003	0.000	0.000	0.000	0.000
117	A	310	LYS	1	0.942	0.981	29.009	0.180	0.180	0.000	0.000	0.000	0.000
118	A	311	THR	0	-0.040	-0.052	29.637	0.007	0.007	0.000	0.000	0.000	0.000
119	A	312	VAL	0	0.002	0.025	32.819	0.002	0.002	0.000	0.000	0.000	0.000
120	A	313	GLN	0	0.001	-0.009	35.297	0.013	0.013	0.000	0.000	0.000	0.000
121	A	314	THR	0	0.006	0.006	38.427	0.007	0.007	0.000	0.000	0.000	0.000
122	A	315	ASN	0	0.042	0.001	39.780	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	316	GLY	0	0.035	0.017	41.400	0.000	0.000	0.000	0.000	0.000	0.000
124	A	317	ASN	0	-0.005	-0.001	38.853	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	318	GLN	0	0.005	0.002	33.745	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	319	THR	0	0.019	0.009	31.601	0.004	0.004	0.000	0.000	0.000	0.000
127	A	320	ILE	0	-0.037	-0.008	28.203	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	321	THR	0	-0.011	-0.013	26.764	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	322	SER	0	0.015	0.012	21.836	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	323	THR	0	-0.004	0.001	20.827	0.028	0.028	0.000	0.000	0.000	0.000
131	A	324	LEU	0	0.015	-0.002	15.955	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	325	ASN	0	-0.008	-0.004	16.076	0.001	0.001	0.000	0.000	0.000	0.000
133	A	326	GLU	-1	-0.958	-0.972	17.600	-0.362	-0.362	0.000	0.000	0.000	0.000
134	A	327	GLU	-1	-0.919	-0.937	20.814	-0.235	-0.235	0.000	0.000	0.000	0.000
135	A	328	GLN	0	-0.047	-0.033	22.495	0.003	0.003	0.000	0.000	0.000	0.000
136	A	329	THR	0	0.012	0.012	24.507	0.026	0.026	0.000	0.000	0.000	0.000
137	A	330	SER	0	0.024	-0.017	26.463	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	331	LYS	1	0.875	0.947	29.663	0.145	0.145	0.000	0.000	0.000	0.000
139	A	332	GLU	-1	-0.935	-0.951	32.535	-0.133	-0.133	0.000	0.000	0.000	0.000
140	A	333	LEU	0	-0.065	-0.025	33.057	0.007	0.007	0.000	0.000	0.000	0.000
141	A	334	ASP	-1	-0.910	-0.956	36.756	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	335	VAL	0	0.001	0.005	35.921	0.003	0.003	0.000	0.000	0.000	0.000
143	A	336	LYS	1	0.862	0.935	38.953	0.085	0.085	0.000	0.000	0.000	0.000
144	A	337	TYR	0	-0.031	-0.031	36.473	0.000	0.000	0.000	0.000	0.000	0.000
145	A	338	LYS	1	0.893	0.945	42.242	0.070	0.070	0.000	0.000	0.000	0.000
146	A	339	ASP	-1	-0.921	-0.969	44.963	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	340	GLY	0	-0.008	0.012	47.214	0.001	0.001	0.000	0.000	0.000	0.000
148	A	341	ILE	0	-0.038	-0.024	48.378	0.001	0.001	0.000	0.000	0.000	0.000
149	A	342	GLY	0	0.008	-0.005	51.935	0.000	0.000	0.000	0.000	0.000	0.000
150	A	343	ASN	0	0.008	0.012	54.930	0.001	0.001	0.000	0.000	0.000	0.000
151	A	344	TYR	0	0.002	-0.007	58.419	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	345	TYR	0	0.052	0.016	60.416	0.000	0.000	0.000	0.000	0.000	0.000
153	A	346	ALA	0	0.010	0.020	55.571	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	347	ASN	0	-0.060	-0.037	50.283	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	348	LEU	0	0.011	0.017	48.615	0.000	0.000	0.000	0.000	0.000	0.000
156	A	349	ASN	0	0.065	0.022	45.202	0.000	0.000	0.000	0.000	0.000	0.000
157	A	350	GLY	0	0.012	0.001	43.245	0.001	0.001	0.000	0.000	0.000	0.000
158	A	351	SER	0	0.033	0.022	37.856	0.000	0.000	0.000	0.000	0.000	0.000
159	A	352	ILE	0	-0.005	-0.007	34.995	0.001	0.001	0.000	0.000	0.000	0.000
160	A	353	GLU	-1	-0.858	-0.855	33.564	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	354	THR	0	-0.067	-0.063	30.757	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	355	PHE	0	0.040	0.012	30.616	0.010	0.010	0.000	0.000	0.000	0.000
163	A	356	ASN	0	0.008	-0.009	28.456	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	357	LYS	1	1.004	0.999	28.074	0.034	0.034	0.000	0.000	0.000	0.000
165	A	358	ALA	0	-0.004	0.000	26.401	0.008	0.008	0.000	0.000	0.000	0.000
166	A	359	ASN	0	-0.011	-0.001	28.544	0.011	0.011	0.000	0.000	0.000	0.000
167	A	360	ASN	0	-0.027	-0.010	31.600	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	361	ARG	1	0.871	0.929	33.173	0.038	0.038	0.000	0.000	0.000	0.000
169	A	362	PHE	0	-0.016	-0.007	33.546	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	363	SER	0	0.019	-0.002	34.832	0.004	0.004	0.000	0.000	0.000	0.000
171	A	364	HIS	0	-0.025	-0.027	36.643	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	365	VAL	0	0.028	0.029	38.302	0.002	0.002	0.000	0.000	0.000	0.000
173	A	366	ALA	0	0.028	0.004	40.874	0.000	0.000	0.000	0.000	0.000	0.000
174	A	367	PHE	0	-0.020	-0.015	41.990	0.000	0.000	0.000	0.000	0.000	0.000
175	A	368	ILE	0	0.008	0.007	46.769	0.002	0.002	0.000	0.000	0.000	0.000
176	A	369	LYS	1	0.933	0.973	50.295	0.053	0.053	0.000	0.000	0.000	0.000
177	A	370	PRO	0	0.054	0.053	52.973	0.001	0.001	0.000	0.000	0.000	0.000
178	A	371	ASN	0	-0.059	-0.042	55.508	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	372	ASN	0	-0.057	-0.054	58.080	0.001	0.001	0.000	0.000	0.000	0.000
180	A	373	GLY	0	0.014	0.012	60.233	0.001	0.001	0.000	0.000	0.000	0.000
181	A	374	LYS	1	0.883	0.957	61.522	0.036	0.036	0.000	0.000	0.000	0.000
182	A	375	THR	0	0.054	0.035	60.835	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	376	THR	0	-0.044	-0.019	60.293	0.001	0.001	0.000	0.000	0.000	0.000
184	A	377	SER	0	0.061	0.053	60.544	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	378	VAL	0	-0.037	-0.046	55.878	0.000	0.000	0.000	0.000	0.000	0.000
186	A	379	THR	0	0.020	0.009	56.058	0.001	0.001	0.000	0.000	0.000	0.000
187	A	380	VAL	0	-0.025	-0.020	50.350	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	381	THR	0	-0.002	-0.006	51.517	0.001	0.001	0.000	0.000	0.000	0.000
189	A	382	GLY	0	0.012	0.008	47.404	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	383	THR	0	0.000	-0.001	47.715	0.003	0.003	0.000	0.000	0.000	0.000
191	A	384	LEU	0	-0.004	0.002	41.673	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	385	MET	0	-0.037	-0.008	45.734	0.003	0.003	0.000	0.000	0.000	0.000
193	A	386	LYS	1	0.925	0.961	43.768	0.033	0.033	0.000	0.000	0.000	0.000
194	A	387	GLY	0	0.099	0.044	41.671	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	388	SER	0	-0.058	-0.024	41.995	0.001	0.001	0.000	0.000	0.000	0.000
196	A	389	ASN	0	0.017	0.002	41.442	0.004	0.004	0.000	0.000	0.000	0.000
197	A	390	GLN	0	-0.005	-0.023	44.115	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	391	ASN	0	-0.039	-0.012	46.156	0.000	0.000	0.000	0.000	0.000	0.000
199	A	392	GLY	0	0.044	0.047	43.218	0.002	0.002	0.000	0.000	0.000	0.000
200	A	393	ASN	0	-0.065	-0.035	40.250	0.002	0.002	0.000	0.000	0.000	0.000
201	A	394	GLN	0	-0.070	-0.032	43.616	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	395	PRO	0	0.001	0.019	42.301	0.000	0.000	0.000	0.000	0.000	0.000
203	A	396	LYS	1	0.838	0.922	38.889	0.053	0.053	0.000	0.000	0.000	0.000
204	A	397	VAL	0	0.009	0.002	41.967	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	398	ARG	1	0.795	0.871	38.548	0.061	0.061	0.000	0.000	0.000	0.000
206	A	399	ILE	0	0.045	0.023	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	400	PHE	0	-0.019	-0.014	41.368	0.000	0.000	0.000	0.000	0.000	0.000
208	A	401	GLU	-1	-0.844	-0.929	46.572	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	402	TYR	0	-0.057	-0.048	45.086	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	403	LEU	0	-0.046	-0.029	47.453	0.003	0.003	0.000	0.000	0.000	0.000
211	A	404	GLY	0	0.023	0.022	47.598	0.000	0.000	0.000	0.000	0.000	0.000
212	A	405	ASN	0	0.064	0.033	48.573	0.005	0.005	0.000	0.000	0.000	0.000
213	A	406	ASN	0	0.016	-0.012	48.776	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	407	GLU	-1	-0.988	-0.981	48.892	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	408	ASP	-1	-0.881	-0.943	44.983	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	409	ILE	0	-0.112	-0.027	44.080	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	410	ALA	0	0.000	-0.001	39.852	0.000	0.000	0.000	0.000	0.000	0.000
218	A	411	LYS	1	0.900	0.944	41.985	0.085	0.085	0.000	0.000	0.000	0.000
219	A	412	SER	0	-0.044	-0.035	37.186	0.005	0.005	0.000	0.000	0.000	0.000
220	A	413	VAL	0	-0.041	0.011	38.979	0.001	0.001	0.000	0.000	0.000	0.000
221	A	414	TYR	0	0.050	0.012	33.806	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	415	ALA	0	0.022	0.001	38.134	0.003	0.003	0.000	0.000	0.000	0.000
223	A	416	ASN	0	0.007	0.019	35.789	0.001	0.001	0.000	0.000	0.000	0.000
224	A	417	THR	0	-0.008	-0.008	37.625	0.000	0.000	0.000	0.000	0.000	0.000
225	A	418	THR	0	-0.027	-0.018	35.510	0.003	0.003	0.000	0.000	0.000	0.000
226	A	419	ASP	-1	-0.836	-0.898	38.349	-0.096	-0.096	0.000	0.000	0.000	0.000
227	A	420	THR	0	0.018	-0.009	40.039	0.003	0.003	0.000	0.000	0.000	0.000
228	A	421	SER	0	-0.076	-0.028	43.062	0.004	0.004	0.000	0.000	0.000	0.000
229	A	422	LYS	1	0.942	0.964	40.313	0.101	0.101	0.000	0.000	0.000	0.000
230	A	423	PHE	0	-0.009	-0.010	41.375	0.003	0.003	0.000	0.000	0.000	0.000
231	A	424	LYS	1	0.961	1.000	44.885	0.048	0.048	0.000	0.000	0.000	0.000
232	A	425	GLU	-1	-0.782	-0.825	43.450	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	426	VAL	0	-0.010	-0.022	46.398	0.002	0.002	0.000	0.000	0.000	0.000
234	A	427	THR	0	0.017	-0.035	45.537	0.002	0.002	0.000	0.000	0.000	0.000
235	A	428	SER	0	0.020	0.000	48.701	0.003	0.003	0.000	0.000	0.000	0.000
236	A	429	ASN	0	-0.035	-0.005	50.818	0.001	0.001	0.000	0.000	0.000	0.000
237	A	430	MET	0	0.011	0.013	51.867	0.001	0.001	0.000	0.000	0.000	0.000
238	A	431	SER	0	-0.018	0.000	51.250	0.002	0.002	0.000	0.000	0.000	0.000
239	A	432	GLY	0	-0.006	-0.003	52.790	0.001	0.001	0.000	0.000	0.000	0.000
240	A	433	ASN	0	-0.048	-0.010	55.288	0.003	0.003	0.000	0.000	0.000	0.000
241	A	434	LEU	0	-0.010	-0.002	48.338	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	435	ASN	0	0.001	-0.001	52.836	0.002	0.002	0.000	0.000	0.000	0.000
243	A	436	LEU	0	0.005	-0.006	46.897	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	437	GLN	0	0.008	0.000	49.006	0.001	0.001	0.000	0.000	0.000	0.000
245	A	438	ASN	0	0.004	-0.019	46.816	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	439	ASN	0	0.033	0.043	46.449	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	440	GLY	0	0.031	0.027	44.911	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	441	SER	0	0.034	0.037	45.568	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	442	TYR	0	-0.033	-0.015	46.324	0.001	0.001	0.000	0.000	0.000	0.000
250	A	443	SER	0	-0.023	-0.020	49.776	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	444	LEU	0	0.024	0.014	50.436	0.000	0.000	0.000	0.000	0.000	0.000
252	A	445	ASN	0	0.001	0.028	53.570	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	446	ILE	0	-0.015	-0.025	52.752	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	447	GLU	-1	-0.887	-0.930	57.276	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	448	ASN	0	0.005	-0.012	59.760	0.001	0.001	0.000	0.000	0.000	0.000
256	A	449	LEU	0	-0.025	-0.012	54.014	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	450	ASP	-1	-0.905	-0.971	57.795	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	451	LYS	1	0.879	0.944	53.449	0.043	0.043	0.000	0.000	0.000	0.000
259	A	452	THR	0	-0.047	-0.032	48.608	0.002	0.002	0.000	0.000	0.000	0.000
260	A	453	TYR	0	-0.001	-0.002	49.102	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	454	VAL	0	-0.008	-0.001	42.458	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	455	VAL	0	-0.007	-0.008	45.354	0.002	0.002	0.000	0.000	0.000	0.000
263	A	456	HIS	0	-0.019	-0.030	36.634	0.004	0.004	0.000	0.000	0.000	0.000
264	A	457	TYR	0	-0.049	-0.053	40.537	0.004	0.004	0.000	0.000	0.000	0.000
265	A	458	ASP	-1	-0.824	-0.921	35.651	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	459	GLY	0	0.002	-0.003	38.334	0.005	0.005	0.000	0.000	0.000	0.000
267	A	460	GLU	-1	-0.851	-0.926	37.666	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	461	TYR	0	-0.013	-0.005	33.522	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	462	LEU	0	-0.028	-0.015	38.599	0.003	0.003	0.000	0.000	0.000	0.000
270	A	463	ASN	0	0.001	-0.012	34.778	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	464	GLY	0	-0.017	-0.021	36.480	0.003	0.003	0.000	0.000	0.000	0.000
272	A	465	THR	0	-0.065	-0.017	37.974	0.001	0.001	0.000	0.000	0.000	0.000
273	A	466	ASP	-1	-0.831	-0.916	37.990	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	467	GLU	-1	-0.934	-0.978	38.384	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	468	VAL	0	-0.022	0.009	37.311	0.004	0.004	0.000	0.000	0.000	0.000
276	A	469	ASP	-1	-0.903	-0.961	40.205	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	470	PHE	0	0.002	-0.001	42.083	0.004	0.004	0.000	0.000	0.000	0.000
278	A	471	ARG	1	0.828	0.873	43.963	0.031	0.031	0.000	0.000	0.000	0.000
279	A	472	THR	0	-0.003	0.002	46.019	0.001	0.001	0.000	0.000	0.000	0.000
280	A	473	GLN	0	-0.041	-0.040	48.457	0.001	0.001	0.000	0.000	0.000	0.000
281	A	474	MET	0	-0.029	-0.006	52.254	0.000	0.000	0.000	0.000	0.000	0.000
282	A	475	VAL	0	-0.019	-0.006	54.608	0.000	0.000	0.000	0.000	0.000	0.000
283	A	476	GLY	0	0.050	0.021	58.349	0.000	0.000	0.000	0.000	0.000	0.000
284	A	477	HIS	0	-0.029	-0.017	60.556	0.002	0.002	0.000	0.000	0.000	0.000
285	A	478	PRO	0	-0.043	-0.036	63.741	0.000	0.000	0.000	0.000	0.000	0.000
286	A	479	GLU	-1	-0.837	-0.912	65.750	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	480	GLN	0	0.011	0.001	66.757	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	481	LEU	0	-0.073	-0.035	70.930	0.001	0.001	0.000	0.000	0.000	0.000
289	A	482	TYR	0	0.037	0.011	68.450	0.001	0.001	0.000	0.000	0.000	0.000
290	A	483	LYS	1	0.935	0.978	74.991	0.020	0.020	0.000	0.000	0.000	0.000
291	A	484	TYR	0	-0.047	-0.038	77.742	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	485	TYR	0	-0.046	-0.017	71.237	0.001	0.001	0.000	0.000	0.000	0.000
293	A	486	TYR	0	0.033	0.023	68.303	0.000	0.000	0.000	0.000	0.000	0.000
294	A	487	ASP	-1	-0.903	-0.948	68.334	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	488	ARG	1	0.949	0.959	60.912	0.024	0.024	0.000	0.000	0.000	0.000
296	A	489	GLY	0	0.020	0.029	64.158	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	490	TYR	0	-0.043	-0.012	57.375	0.000	0.000	0.000	0.000	0.000	0.000
298	A	491	THR	0	-0.016	-0.032	56.551	0.001	0.001	0.000	0.000	0.000	0.000
299	A	492	LEU	0	-0.063	-0.008	53.640	0.000	0.000	0.000	0.000	0.000	0.000
300	A	493	THR	0	0.033	0.010	51.162	0.001	0.001	0.000	0.000	0.000	0.000
301	A	494	TRP	0	-0.029	-0.013	44.168	0.000	0.000	0.000	0.000	0.000	0.000
302	A	495	ASP	-1	-0.717	-0.806	45.917	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	496	ASN	0	-0.050	-0.016	40.585	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	497	GLY	0	0.072	0.033	40.710	0.003	0.003	0.000	0.000	0.000	0.000
305	A	498	LEU	0	-0.075	-0.035	34.201	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	499	VAL	0	0.047	0.018	36.436	0.005	0.005	0.000	0.000	0.000	0.000
307	A	500	LEU	0	-0.085	-0.047	33.671	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	501	TYR	0	-0.036	-0.015	34.012	0.002	0.002	0.000	0.000	0.000	0.000
309	A	502	SER	0	0.016	-0.009	36.360	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	503	ASN	0	-0.024	0.020	36.761	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:GLY)