FMO DATABASE

FMODB ID: 94MQ2

Calculation Name: 3ZLD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLD

Chain ID: A

ChEMBL ID:

UniProt ID: B6K9M7

Base Structure: X-ray

Registration Date: 2023-06-22

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5288849.951764
FMO2-HF: Nuclear repulsion	5149091.663441
FMO2-HF: Total energy	-139758.288323
FMO2-MP2: Total energy	-140157.866369

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:96:GLY)

Summations of interaction energy for fragment #1(A:96: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.
0.014	1.612	0.11	-0.688	-1.02	0.001

Interaction energy analysis for fragmet #1(A:96:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.004

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	98	ASN	0	0.067	0.028	3.700	0.074	1.085	0.009	-0.487	-0.533	0.001
4	A	99	PRO	0	0.031	0.028	5.495	0.298	0.298	0.000	0.000	0.000	0.000
5	A	100	TRP	0	0.058	0.012	8.141	0.093	0.093	0.000	0.000	0.000	0.000
6	A	101	ALA	0	-0.014	0.018	10.091	0.020	0.020	0.000	0.000	0.000	0.000
7	A	102	THR	0	-0.077	-0.046	8.335	0.099	0.099	0.000	0.000	0.000	0.000
8	A	103	THR	0	-0.016	-0.006	10.662	0.048	0.048	0.000	0.000	0.000	0.000
9	A	104	THR	0	0.013	0.020	12.528	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	105	ALA	0	0.008	0.014	15.618	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	106	PHE	0	-0.033	-0.013	12.377	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	107	ALA	0	0.085	0.025	14.013	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	108	ASP	-1	-0.938	-0.962	15.180	0.041	0.041	0.000	0.000	0.000	0.000
14	A	109	PHE	0	-0.051	-0.019	17.025	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	110	MET	0	0.008	0.032	14.163	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	111	LYS	1	0.872	0.919	16.998	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	112	ARG	1	0.833	0.945	19.405	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	113	PHE	0	0.022	-0.008	19.347	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	114	ASN	0	0.056	0.043	20.545	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	115	ILE	0	0.049	0.017	22.173	0.011	0.011	0.000	0.000	0.000	0.000
21	A	116	PRO	0	0.010	0.015	24.740	0.008	0.008	0.000	0.000	0.000	0.000
22	A	117	GLN	0	0.002	0.009	22.419	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	118	VAL	0	-0.037	-0.024	24.076	0.009	0.009	0.000	0.000	0.000	0.000
24	A	119	HIS	0	-0.030	-0.016	26.934	0.009	0.009	0.000	0.000	0.000	0.000
25	A	120	GLY	0	0.003	0.010	29.510	0.004	0.004	0.000	0.000	0.000	0.000
26	A	121	SER	0	-0.045	-0.054	31.097	0.002	0.002	0.000	0.000	0.000	0.000
27	A	122	GLY	0	0.006	0.018	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	123	ILE	0	-0.012	-0.007	29.819	0.004	0.004	0.000	0.000	0.000	0.000
29	A	124	PHE	0	0.025	0.015	34.311	0.005	0.005	0.000	0.000	0.000	0.000
30	A	125	VAL	0	-0.026	-0.023	36.887	0.004	0.004	0.000	0.000	0.000	0.000
31	A	126	ASP	-1	-0.772	-0.861	37.224	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	127	LEU	0	-0.044	-0.046	38.610	0.003	0.003	0.000	0.000	0.000	0.000
33	A	128	GLY	0	0.121	0.068	37.894	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	129	ARG	1	0.838	0.936	38.720	0.015	0.015	0.000	0.000	0.000	0.000
35	A	130	ASP	-1	-0.858	-0.944	41.352	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	131	THR	0	-0.024	-0.017	45.017	0.000	0.000	0.000	0.000	0.000	0.000
37	A	132	GLU	-1	-0.763	-0.854	47.740	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	133	GLY	0	-0.002	0.009	50.170	0.000	0.000	0.000	0.000	0.000	0.000
39	A	134	TYR	0	-0.047	-0.015	49.596	0.000	0.000	0.000	0.000	0.000	0.000
40	A	135	ARG	1	0.826	0.902	41.350	0.029	0.029	0.000	0.000	0.000	0.000
41	A	136	GLU	-1	-0.803	-0.893	43.373	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	137	VAL	0	-0.001	0.006	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	138	GLY	0	-0.053	-0.035	38.748	0.002	0.002	0.000	0.000	0.000	0.000
44	A	139	GLY	0	-0.001	-0.010	34.782	0.000	0.000	0.000	0.000	0.000	0.000
45	A	140	LYS	1	0.880	0.941	28.820	0.031	0.031	0.000	0.000	0.000	0.000
46	A	141	CYS	0	-0.024	0.011	25.419	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	142	PRO	0	-0.028	-0.004	31.761	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	143	VAL	0	-0.007	-0.005	32.606	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	144	PHE	0	-0.011	-0.006	31.623	0.003	0.003	0.000	0.000	0.000	0.000
50	A	145	GLY	0	0.047	0.007	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	146	LYS	1	0.775	0.907	37.271	0.022	0.022	0.000	0.000	0.000	0.000
52	A	147	ALA	0	-0.027	-0.005	38.846	0.002	0.002	0.000	0.000	0.000	0.000
53	A	148	ILE	0	-0.029	-0.011	42.564	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	149	GLN	0	0.035	0.037	45.280	0.003	0.003	0.000	0.000	0.000	0.000
55	A	150	MET	0	-0.082	-0.035	47.058	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	151	HIS	0	-0.033	-0.019	48.398	0.001	0.001	0.000	0.000	0.000	0.000
57	A	152	GLN	0	-0.010	-0.014	53.317	0.000	0.000	0.000	0.000	0.000	0.000
58	A	153	PRO	0	0.018	0.006	56.392	0.000	0.000	0.000	0.000	0.000	0.000
59	A	154	ALA	0	0.012	0.007	58.174	0.000	0.000	0.000	0.000	0.000	0.000
60	A	155	GLU	-1	-0.916	-0.962	59.229	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	156	TYR	0	-0.119	-0.072	58.233	0.001	0.001	0.000	0.000	0.000	0.000
62	A	157	SER	0	-0.014	-0.027	56.279	0.000	0.000	0.000	0.000	0.000	0.000
63	A	158	ASN	0	-0.005	-0.019	52.319	0.000	0.000	0.000	0.000	0.000	0.000
64	A	159	ASN	0	0.025	0.001	50.127	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	160	PHE	0	0.069	0.017	44.336	0.000	0.000	0.000	0.000	0.000	0.000
66	A	161	LEU	0	-0.043	-0.015	46.290	0.000	0.000	0.000	0.000	0.000	0.000
67	A	162	ASP	-1	-0.805	-0.869	50.358	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	163	ASP	-1	-0.820	-0.891	53.764	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	164	ALA	0	-0.035	-0.008	53.984	0.000	0.000	0.000	0.000	0.000	0.000
70	A	165	PRO	0	-0.028	-0.023	55.813	0.001	0.001	0.000	0.000	0.000	0.000
71	A	166	THR	0	-0.006	0.007	59.191	0.000	0.000	0.000	0.000	0.000	0.000
72	A	167	SER	0	-0.006	-0.005	61.478	0.000	0.000	0.000	0.000	0.000	0.000
73	A	168	ASN	0	-0.027	-0.028	61.204	0.000	0.000	0.000	0.000	0.000	0.000
74	A	169	ASP	-1	-0.772	-0.859	63.801	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	170	ALA	0	-0.012	-0.009	65.696	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	171	SER	0	-0.038	-0.027	67.961	0.000	0.000	0.000	0.000	0.000	0.000
77	A	172	LYS	1	0.856	0.930	63.676	0.006	0.006	0.000	0.000	0.000	0.000
78	A	173	LYS	1	0.861	0.959	62.824	0.009	0.009	0.000	0.000	0.000	0.000
79	A	174	PRO	0	0.058	0.032	58.599	0.000	0.000	0.000	0.000	0.000	0.000
80	A	175	LEU	0	-0.024	-0.026	59.083	0.001	0.001	0.000	0.000	0.000	0.000
81	A	176	PRO	0	-0.023	-0.006	58.353	0.000	0.000	0.000	0.000	0.000	0.000
82	A	177	GLY	0	0.027	0.012	57.133	0.000	0.000	0.000	0.000	0.000	0.000
83	A	178	GLY	0	0.035	0.018	53.094	0.000	0.000	0.000	0.000	0.000	0.000
84	A	179	PHE	0	-0.017	-0.039	47.127	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	180	ASN	0	-0.008	0.026	50.835	0.000	0.000	0.000	0.000	0.000	0.000
86	A	181	ASN	0	0.022	0.004	51.654	0.000	0.000	0.000	0.000	0.000	0.000
87	A	182	PRO	0	0.013	0.009	53.563	0.001	0.001	0.000	0.000	0.000	0.000
88	A	183	GLN	0	-0.005	0.013	56.046	0.001	0.001	0.000	0.000	0.000	0.000
89	A	184	VAL	0	-0.017	-0.014	57.919	0.001	0.001	0.000	0.000	0.000	0.000
90	A	185	TYR	0	-0.009	-0.020	53.469	0.000	0.000	0.000	0.000	0.000	0.000
91	A	186	THR	0	0.046	0.001	60.361	0.000	0.000	0.000	0.000	0.000	0.000
92	A	187	SER	0	-0.064	-0.033	60.319	0.000	0.000	0.000	0.000	0.000	0.000
93	A	188	GLY	0	0.037	0.031	63.090	0.000	0.000	0.000	0.000	0.000	0.000
94	A	189	GLN	0	-0.061	-0.018	56.445	0.000	0.000	0.000	0.000	0.000	0.000
95	A	190	LYS	1	0.850	0.903	56.149	0.001	0.001	0.000	0.000	0.000	0.000
96	A	191	PHE	0	-0.010	0.005	50.923	0.001	0.001	0.000	0.000	0.000	0.000
97	A	192	SER	0	0.016	0.034	50.792	0.001	0.001	0.000	0.000	0.000	0.000
98	A	193	PRO	0	0.015	-0.003	50.113	0.000	0.000	0.000	0.000	0.000	0.000
99	A	194	ILE	0	-0.012	-0.008	48.922	0.000	0.000	0.000	0.000	0.000	0.000
100	A	195	ASP	-1	-0.834	-0.925	49.287	0.007	0.007	0.000	0.000	0.000	0.000
101	A	196	ASP	-1	-0.743	-0.890	43.747	0.013	0.013	0.000	0.000	0.000	0.000
102	A	197	SER	0	-0.028	-0.008	46.780	0.001	0.001	0.000	0.000	0.000	0.000
103	A	198	LEU	0	0.005	0.002	49.084	0.001	0.001	0.000	0.000	0.000	0.000
104	A	199	LEU	0	0.001	0.013	45.496	0.000	0.000	0.000	0.000	0.000	0.000
105	A	200	GLN	0	-0.009	-0.019	44.451	0.002	0.002	0.000	0.000	0.000	0.000
106	A	201	GLU	-1	-0.945	-0.961	47.194	0.013	0.013	0.000	0.000	0.000	0.000
107	A	202	ARG	1	0.935	0.971	50.692	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	203	LEU	0	-0.051	-0.019	44.512	0.000	0.000	0.000	0.000	0.000	0.000
109	A	204	GLY	0	0.011	0.006	47.694	0.000	0.000	0.000	0.000	0.000	0.000
110	A	205	THR	0	-0.046	-0.041	44.615	0.000	0.000	0.000	0.000	0.000	0.000
111	A	206	ALA	0	-0.001	-0.011	43.117	0.002	0.002	0.000	0.000	0.000	0.000
112	A	207	GLY	0	0.017	0.030	42.660	0.000	0.000	0.000	0.000	0.000	0.000
113	A	208	PRO	0	0.008	0.008	38.722	0.002	0.002	0.000	0.000	0.000	0.000
114	A	209	LYS	1	0.860	0.917	36.552	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	210	THR	0	-0.014	-0.030	34.136	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	211	ALA	0	0.032	0.015	37.502	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	212	ILE	0	0.016	0.009	35.686	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	213	GLY	0	0.038	0.030	37.599	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	214	ARG	1	0.784	0.879	38.523	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	215	CYS	0	-0.090	-0.015	41.765	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	216	ALA	0	0.051	0.020	39.424	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	217	LEU	0	0.031	0.010	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	218	TYR	0	-0.047	0.006	43.282	0.000	0.000	0.000	0.000	0.000	0.000
124	A	219	ALA	0	0.030	0.011	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	220	TYR	0	-0.068	-0.053	41.945	0.000	0.000	0.000	0.000	0.000	0.000
126	A	221	SER	0	-0.057	-0.054	44.993	0.000	0.000	0.000	0.000	0.000	0.000
127	A	222	THR	0	-0.061	-0.021	47.869	0.000	0.000	0.000	0.000	0.000	0.000
128	A	223	ILE	0	-0.017	-0.003	50.033	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	224	ALA	0	0.002	0.018	52.645	0.000	0.000	0.000	0.000	0.000	0.000
130	A	225	VAL	0	0.023	-0.014	54.812	0.000	0.000	0.000	0.000	0.000	0.000
131	A	226	ASN	0	-0.044	-0.014	58.356	0.000	0.000	0.000	0.000	0.000	0.000
132	A	227	PRO	0	0.038	0.016	61.647	0.000	0.000	0.000	0.000	0.000	0.000
133	A	228	SER	0	0.023	0.003	64.645	0.000	0.000	0.000	0.000	0.000	0.000
134	A	229	THR	0	-0.045	-0.030	64.182	0.000	0.000	0.000	0.000	0.000	0.000
135	A	230	ASN	0	-0.051	-0.021	62.453	0.000	0.000	0.000	0.000	0.000	0.000
136	A	231	TYR	0	-0.005	0.018	55.285	0.000	0.000	0.000	0.000	0.000	0.000
137	A	232	THR	0	0.017	0.008	55.144	0.001	0.001	0.000	0.000	0.000	0.000
138	A	233	SER	0	-0.048	-0.048	52.571	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	234	THR	0	-0.084	-0.059	48.183	0.001	0.001	0.000	0.000	0.000	0.000
140	A	235	TYR	0	-0.004	0.002	47.801	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	236	LYS	1	0.806	0.916	44.729	0.006	0.006	0.000	0.000	0.000	0.000
142	A	237	TYR	0	0.008	0.004	45.971	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	238	PRO	0	-0.043	0.001	42.518	0.001	0.001	0.000	0.000	0.000	0.000
144	A	239	PHE	0	0.041	0.004	38.153	0.001	0.001	0.000	0.000	0.000	0.000
145	A	240	VAL	0	0.009	-0.012	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	241	TYR	0	0.010	-0.015	39.718	0.002	0.002	0.000	0.000	0.000	0.000
147	A	242	ASP	-1	-0.748	-0.849	41.427	0.002	0.002	0.000	0.000	0.000	0.000
148	A	243	ALA	0	0.032	0.000	39.385	0.002	0.002	0.000	0.000	0.000	0.000
149	A	244	VAL	0	-0.030	-0.002	41.388	0.002	0.002	0.000	0.000	0.000	0.000
150	A	245	SER	0	-0.073	-0.071	43.785	0.002	0.002	0.000	0.000	0.000	0.000
151	A	246	ARG	1	0.829	0.917	42.458	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	247	LYS	1	0.877	0.938	45.317	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	249	TYR	0	0.029	0.005	45.908	0.000	0.000	0.000	0.000	0.000	0.000
154	A	250	VAL	0	0.013	0.005	46.176	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	251	LEU	0	-0.032	-0.002	45.452	0.000	0.000	0.000	0.000	0.000	0.000
156	A	252	SER	0	0.021	-0.005	48.811	0.001	0.001	0.000	0.000	0.000	0.000
157	A	253	VAL	0	-0.029	-0.015	49.044	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	254	SER	0	0.026	0.000	45.643	0.000	0.000	0.000	0.000	0.000	0.000
159	A	255	ALA	0	-0.026	0.011	45.212	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	256	GLN	0	0.041	0.014	40.647	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	257	LEU	0	0.007	-0.004	42.679	0.000	0.000	0.000	0.000	0.000	0.000
162	A	258	LEU	0	-0.070	-0.016	45.644	0.000	0.000	0.000	0.000	0.000	0.000
163	A	259	LYS	1	1.014	0.983	45.848	0.029	0.029	0.000	0.000	0.000	0.000
164	A	260	GLY	0	0.042	0.012	49.711	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	261	GLU	-1	-0.875	-0.921	52.695	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	262	LYS	1	0.894	0.945	55.766	0.022	0.022	0.000	0.000	0.000	0.000
167	A	263	TYR	0	-0.057	-0.040	52.474	0.001	0.001	0.000	0.000	0.000	0.000
168	A	264	CYS	0	-0.136	-0.053	50.929	0.000	0.000	0.000	0.000	0.000	0.000
169	A	265	SER	0	0.009	-0.003	55.521	0.000	0.000	0.000	0.000	0.000	0.000
170	A	266	VAL	0	0.040	0.009	52.943	0.000	0.000	0.000	0.000	0.000	0.000
171	A	267	ASN	0	0.002	-0.007	55.419	0.001	0.001	0.000	0.000	0.000	0.000
172	A	268	GLY	0	0.008	0.017	57.277	0.000	0.000	0.000	0.000	0.000	0.000
173	A	269	THR	0	-0.038	-0.007	59.149	0.000	0.000	0.000	0.000	0.000	0.000
174	A	270	PRO	0	0.005	-0.018	58.257	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	271	SER	0	0.052	0.036	61.546	0.000	0.000	0.000	0.000	0.000	0.000
176	A	272	GLY	0	-0.012	-0.018	63.702	0.000	0.000	0.000	0.000	0.000	0.000
177	A	273	LEU	0	-0.021	-0.001	58.535	0.000	0.000	0.000	0.000	0.000	0.000
178	A	274	THR	0	0.025	-0.004	59.101	0.000	0.000	0.000	0.000	0.000	0.000
179	A	275	TRP	0	0.003	0.014	54.997	0.001	0.001	0.000	0.000	0.000	0.000
180	A	276	ALA	0	0.067	0.046	55.144	0.000	0.000	0.000	0.000	0.000	0.000
181	A	278	PHE	0	0.043	0.006	47.308	0.001	0.001	0.000	0.000	0.000	0.000
182	A	279	GLU	-1	-0.808	-0.886	43.928	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	280	PRO	0	-0.012	0.002	40.111	0.002	0.002	0.000	0.000	0.000	0.000
184	A	281	VAL	0	-0.037	-0.013	39.930	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	282	LYS	1	0.886	0.969	32.411	0.023	0.023	0.000	0.000	0.000	0.000
186	A	283	GLU	-1	-0.831	-0.886	38.072	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	284	LYS	1	0.872	0.910	36.237	0.004	0.004	0.000	0.000	0.000	0.000
188	A	285	SER	0	0.024	0.025	39.641	0.001	0.001	0.000	0.000	0.000	0.000
189	A	286	SER	0	0.018	0.002	41.781	0.000	0.000	0.000	0.000	0.000	0.000
190	A	287	ALA	0	-0.056	-0.024	43.562	0.001	0.001	0.000	0.000	0.000	0.000
191	A	288	ARG	1	0.798	0.860	44.422	0.007	0.007	0.000	0.000	0.000	0.000
192	A	289	ALA	0	0.008	-0.002	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	290	LEU	0	-0.012	0.012	40.731	0.001	0.001	0.000	0.000	0.000	0.000
194	A	291	VAL	0	0.017	0.014	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	292	TYR	0	0.029	0.024	38.143	0.001	0.001	0.000	0.000	0.000	0.000
196	A	293	GLY	0	0.043	0.006	37.456	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	294	SER	0	0.013	0.008	37.823	0.001	0.001	0.000	0.000	0.000	0.000
198	A	295	ALA	0	0.020	0.004	39.537	0.002	0.002	0.000	0.000	0.000	0.000
199	A	296	PHE	0	-0.011	-0.026	38.076	0.002	0.002	0.000	0.000	0.000	0.000
200	A	297	VAL	0	-0.050	-0.008	34.573	0.000	0.000	0.000	0.000	0.000	0.000
201	A	298	ALA	0	-0.024	-0.018	36.295	0.003	0.003	0.000	0.000	0.000	0.000
202	A	299	GLU	-1	-0.867	-0.901	38.057	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	300	GLY	0	0.000	0.002	36.373	0.000	0.000	0.000	0.000	0.000	0.000
204	A	301	ASN	0	-0.002	-0.015	32.617	0.002	0.002	0.000	0.000	0.000	0.000
205	A	302	PRO	0	0.035	0.018	34.860	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	303	ASP	-1	-0.758	-0.843	34.094	0.019	0.019	0.000	0.000	0.000	0.000
207	A	304	ALA	0	-0.014	0.002	30.677	0.003	0.003	0.000	0.000	0.000	0.000
208	A	305	TRP	0	0.091	0.012	29.426	0.002	0.002	0.000	0.000	0.000	0.000
209	A	306	GLN	0	-0.019	0.023	28.796	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	307	SER	0	-0.070	-0.052	26.117	0.003	0.003	0.000	0.000	0.000	0.000
211	A	308	ALA	0	0.004	-0.003	24.709	0.001	0.001	0.000	0.000	0.000	0.000
212	A	310	PRO	0	0.001	0.025	24.030	0.008	0.008	0.000	0.000	0.000	0.000
213	A	311	ASN	0	-0.034	-0.053	25.497	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	312	ASP	-1	-0.863	-0.913	26.469	0.011	0.011	0.000	0.000	0.000	0.000
215	A	313	ALA	0	-0.025	0.002	25.565	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	314	VAL	0	-0.020	-0.013	19.645	0.008	0.008	0.000	0.000	0.000	0.000
217	A	315	LYS	1	0.909	0.957	23.088	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	316	ASP	-1	-0.895	-0.947	20.662	0.031	0.031	0.000	0.000	0.000	0.000
219	A	317	ALA	0	-0.010	-0.001	17.442	0.006	0.006	0.000	0.000	0.000	0.000
220	A	318	LEU	0	-0.025	-0.004	17.126	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	319	PHE	0	-0.015	-0.018	16.344	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	320	GLY	0	0.065	0.018	14.596	0.007	0.007	0.000	0.000	0.000	0.000
223	A	321	LYS	1	0.914	0.980	13.469	0.288	0.288	0.000	0.000	0.000	0.000
224	A	322	TRP	0	0.017	-0.018	3.424	0.400	0.564	0.009	-0.038	-0.135	0.000
225	A	323	GLU	-1	-0.942	-0.976	9.038	-0.570	-0.570	0.000	0.000	0.000	0.000
226	A	324	ASP	-1	-0.880	-0.937	6.590	-0.817	-0.817	0.000	0.000	0.000	0.000
227	A	325	GLY	0	-0.096	-0.047	3.253	-0.156	0.045	0.092	-0.140	-0.153	0.000
228	A	326	GLN	0	-0.054	-0.025	3.802	0.431	0.653	0.000	-0.023	-0.199	0.000
229	A	327	CYS	0	-0.056	-0.040	6.782	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	328	VAL	0	0.044	0.022	9.840	0.089	0.089	0.000	0.000	0.000	0.000
231	A	329	PRO	0	-0.042	-0.018	12.961	0.008	0.008	0.000	0.000	0.000	0.000
232	A	330	PHE	0	-0.003	-0.007	16.257	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	331	ASP	-1	-0.776	-0.898	18.778	-0.134	-0.134	0.000	0.000	0.000	0.000
234	A	332	THR	0	0.019	-0.005	21.110	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	333	LYS	1	0.846	0.936	22.893	0.134	0.134	0.000	0.000	0.000	0.000
236	A	334	THR	0	-0.038	-0.016	21.327	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	335	SER	0	-0.070	-0.018	24.089	0.003	0.003	0.000	0.000	0.000	0.000
238	A	336	VAL	0	-0.005	-0.004	25.880	0.003	0.003	0.000	0.000	0.000	0.000
239	A	337	GLN	0	-0.056	-0.053	29.071	0.005	0.005	0.000	0.000	0.000	0.000
240	A	338	SER	0	0.000	-0.019	27.379	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	339	ASP	-1	-0.816	-0.879	29.492	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	340	GLN	0	0.059	0.039	31.683	0.000	0.000	0.000	0.000	0.000	0.000
243	A	341	ALA	0	-0.022	-0.028	31.925	0.001	0.001	0.000	0.000	0.000	0.000
244	A	342	THR	0	-0.011	0.010	33.343	0.001	0.001	0.000	0.000	0.000	0.000
245	A	343	ASN	0	-0.010	-0.024	33.568	0.002	0.002	0.000	0.000	0.000	0.000
246	A	344	LYS	1	0.889	0.930	29.520	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	345	GLU	-1	-0.809	-0.896	31.330	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	346	GLU	-1	-0.835	-0.896	33.739	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	347	CYS	0	-0.076	-0.024	27.756	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	348	TRP	0	-0.046	-0.031	30.141	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	349	LYS	1	0.852	0.917	31.650	0.014	0.014	0.000	0.000	0.000	0.000
252	A	350	ARG	1	0.772	0.874	32.740	0.039	0.039	0.000	0.000	0.000	0.000
253	A	351	VAL	0	0.027	0.010	28.278	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	352	PHE	0	-0.061	-0.024	31.520	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	353	ALA	0	0.020	-0.002	33.850	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	354	ASN	0	-0.052	-0.007	31.333	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	355	PRO	0	0.016	-0.006	35.095	0.000	0.000	0.000	0.000	0.000	0.000
258	A	356	LEU	0	-0.004	-0.003	31.988	0.000	0.000	0.000	0.000	0.000	0.000
259	A	357	VAL	0	-0.053	0.008	31.511	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	358	ALA	0	0.025	0.021	30.986	0.003	0.003	0.000	0.000	0.000	0.000
261	A	359	SER	0	-0.003	-0.024	32.933	0.006	0.006	0.000	0.000	0.000	0.000
262	A	360	ASP	-1	-0.715	-0.839	36.665	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	361	ALA	0	-0.024	0.001	39.295	0.002	0.002	0.000	0.000	0.000	0.000
264	A	362	PRO	0	0.003	0.003	42.130	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	363	THR	0	0.026	0.019	42.885	0.001	0.001	0.000	0.000	0.000	0.000
266	A	364	THR	0	-0.032	-0.021	44.952	0.002	0.002	0.000	0.000	0.000	0.000
267	A	383	SER	0	-0.032	-0.024	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	384	SER	0	0.028	0.000	44.044	0.000	0.000	0.000	0.000	0.000	0.000
269	A	385	PRO	0	-0.027	0.010	39.707	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	386	LYS	1	0.835	0.908	37.399	0.033	0.033	0.000	0.000	0.000	0.000
271	A	387	SER	0	0.020	-0.006	33.532	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	388	GLY	0	0.002	0.006	32.332	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	389	GLY	0	0.023	0.012	29.948	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	390	PHE	0	-0.052	-0.039	25.739	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	391	GLY	0	0.052	0.011	28.235	0.006	0.006	0.000	0.000	0.000	0.000
276	A	392	ALA	0	0.000	0.008	27.704	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	393	ASN	0	-0.016	-0.009	26.689	0.012	0.012	0.000	0.000	0.000	0.000
278	A	394	TRP	0	-0.036	-0.017	22.286	0.008	0.008	0.000	0.000	0.000	0.000
279	A	395	ALA	0	0.013	0.009	24.879	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	396	ASN	0	0.004	0.021	19.356	0.014	0.014	0.000	0.000	0.000	0.000
281	A	397	PHE	0	0.019	0.000	23.597	0.001	0.001	0.000	0.000	0.000	0.000
282	A	398	TYR	0	-0.063	-0.070	23.119	0.002	0.002	0.000	0.000	0.000	0.000
283	A	399	LEU	0	-0.011	0.006	25.140	0.000	0.000	0.000	0.000	0.000	0.000
284	A	400	GLU	-1	-0.833	-0.882	25.421	-0.075	-0.075	0.000	0.000	0.000	0.000
285	A	401	LYS	1	0.923	0.942	22.855	0.037	0.037	0.000	0.000	0.000	0.000
286	A	402	GLU	-1	-0.929	-0.950	26.389	-0.058	-0.058	0.000	0.000	0.000	0.000
287	A	403	SER	0	0.032	0.011	28.828	0.004	0.004	0.000	0.000	0.000	0.000
288	A	404	GLY	0	-0.022	-0.004	30.277	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	405	GLU	-1	-0.952	-0.989	31.257	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	406	THR	0	-0.059	-0.045	29.456	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	407	ILE	0	0.030	0.024	27.242	0.000	0.000	0.000	0.000	0.000	0.000
292	A	409	ALA	0	0.024	-0.003	24.518	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	410	ILE	0	-0.020	-0.004	25.130	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	411	PHE	0	0.047	0.005	22.449	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	412	ASP	-1	-0.896	-0.961	24.920	-0.111	-0.111	0.000	0.000	0.000	0.000
296	A	413	GLN	0	-0.008	0.014	19.981	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	414	VAL	0	-0.030	-0.020	18.987	0.007	0.007	0.000	0.000	0.000	0.000
298	A	415	PRO	0	-0.021	0.003	16.869	-0.031	-0.031	0.000	0.000	0.000	0.000
299	A	416	ASP	-1	-0.882	-0.960	12.461	-0.417	-0.417	0.000	0.000	0.000	0.000
300	A	418	PHE	0	0.020	-0.003	12.431	0.017	0.017	0.000	0.000	0.000	0.000
301	A	419	ALA	0	0.033	0.026	12.476	0.017	0.017	0.000	0.000	0.000	0.000
302	A	420	PRO	0	-0.026	-0.021	12.400	0.011	0.011	0.000	0.000	0.000	0.000
303	A	421	ILE	0	-0.026	-0.029	15.565	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	422	THR	0	-0.006	-0.004	18.518	0.001	0.001	0.000	0.000	0.000	0.000
305	A	423	GLY	0	-0.022	-0.017	21.809	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	424	ALA	0	-0.029	0.008	21.129	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	425	VAL	0	-0.025	-0.022	23.276	0.009	0.009	0.000	0.000	0.000	0.000
308	A	426	ALA	0	0.042	0.042	20.799	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	427	TYR	0	-0.013	-0.009	22.867	0.009	0.009	0.000	0.000	0.000	0.000
310	A	428	THR	0	0.033	0.001	24.208	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	429	ALA	0	0.000	-0.002	26.849	0.007	0.007	0.000	0.000	0.000	0.000
312	A	430	LEU	0	0.015	-0.003	27.973	0.003	0.003	0.000	0.000	0.000	0.000
313	A	431	GLY	0	0.020	0.029	28.613	0.005	0.005	0.000	0.000	0.000	0.000
314	A	432	SER	0	0.011	-0.025	29.635	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	433	SER	0	-0.036	-0.019	30.114	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	434	THR	0	-0.064	-0.037	30.564	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	435	GLU	-1	-0.781	-0.878	26.572	0.004	0.004	0.000	0.000	0.000	0.000
318	A	436	VAL	0	-0.016	-0.014	23.633	0.006	0.006	0.000	0.000	0.000	0.000
319	A	437	ASN	0	0.001	-0.004	21.401	-0.017	-0.017	0.000	0.000	0.000	0.000
320	A	438	LEU	0	0.042	0.030	15.194	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	439	PRO	0	0.002	0.000	16.098	0.010	0.010	0.000	0.000	0.000	0.000
322	A	440	GLN	0	-0.008	0.003	15.527	0.012	0.012	0.000	0.000	0.000	0.000
323	A	441	CYS	0	-0.065	0.001	14.453	0.038	0.038	0.000	0.000	0.000	0.000
324	A	442	ASP	-1	-0.731	-0.866	14.572	0.264	0.264	0.000	0.000	0.000	0.000
325	A	443	SER	0	-0.027	-0.054	16.240	0.023	0.023	0.000	0.000	0.000	0.000
326	A	444	ALA	0	-0.046	-0.017	18.377	0.008	0.008	0.000	0.000	0.000	0.000
327	A	445	SER	0	-0.039	-0.039	14.069	0.017	0.017	0.000	0.000	0.000	0.000
328	A	446	PHE	0	-0.083	-0.030	14.295	0.070	0.070	0.000	0.000	0.000	0.000
329	A	447	ILE	0	0.003	0.002	15.452	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	448	PRO	0	-0.002	-0.002	17.796	0.007	0.007	0.000	0.000	0.000	0.000
331	A	449	ILE	0	0.001	0.011	16.568	0.003	0.003	0.000	0.000	0.000	0.000
332	A	450	GLU	-1	-0.895	-0.964	19.926	0.198	0.198	0.000	0.000	0.000	0.000
333	A	451	GLY	0	-0.026	0.009	22.538	0.006	0.006	0.000	0.000	0.000	0.000
334	A	452	PRO	0	0.016	0.001	23.235	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	453	CYS	0	-0.059	-0.003	25.773	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	454	ASN	0	0.018	0.009	29.278	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	455	ASN	0	-0.009	-0.011	31.549	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	476	CYS	0	-0.039	-0.025	32.481	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	457	VAL	0	-0.009	0.000	32.654	0.002	0.002	0.000	0.000	0.000	0.000
340	A	458	GLN	0	-0.018	-0.019	26.383	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	459	VAL	0	0.056	0.023	24.588	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	460	VAL	0	-0.020	-0.018	24.461	0.011	0.011	0.000	0.000	0.000	0.000
343	A	461	THR	0	0.006	0.013	19.788	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	462	GLU	-1	-0.856	-0.919	21.269	0.183	0.183	0.000	0.000	0.000	0.000
345	A	464	VAL	0	0.062	0.052	20.889	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	465	GLY	0	0.017	-0.001	23.273	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	466	ASN	0	0.011	-0.013	18.561	0.006	0.006	0.000	0.000	0.000	0.000
348	A	467	GLN	0	-0.024	-0.012	19.122	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	468	PHE	0	0.012	-0.007	14.895	0.010	0.010	0.000	0.000	0.000	0.000
350	A	469	ASP	-1	-0.937	-0.952	20.966	0.100	0.100	0.000	0.000	0.000	0.000
351	A	470	GLN	0	-0.067	-0.045	21.904	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	471	THR	0	0.038	0.019	25.240	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	472	SER	0	-0.008	-0.017	28.356	0.008	0.008	0.000	0.000	0.000	0.000
354	A	473	LYS	1	0.821	0.920	27.544	-0.147	-0.147	0.000	0.000	0.000	0.000
355	A	474	ALA	0	0.035	0.011	31.562	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:96:GLY)