FMO DATABASE

FMODB ID: ZV24N

Calculation Name: 4IC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LU10

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	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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4690994.512783
FMO2-HF: Nuclear repulsion	4567755.710266
FMO2-HF: Total energy	-123238.802517
FMO2-MP2: Total energy	-123607.46303

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:104:PRO)

Summations of interaction energy for fragment #1(A:104: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.
-1.472	1.151	-0.016	-1.313	-1.294	0.004

Interaction energy analysis for fragmet #1(A:104:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.005

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	106	VAL	0	-0.008	0.000	3.790	-1.875	0.748	-0.016	-1.313	-1.294	0.004
4	A	107	PHE	0	-0.016	-0.009	5.829	0.406	0.406	0.000	0.000	0.000	0.000
5	A	108	PRO	0	0.008	0.009	8.949	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	109	ALA	0	0.004	-0.007	12.271	0.056	0.056	0.000	0.000	0.000	0.000
7	A	110	GLY	0	0.027	0.027	15.146	0.030	0.030	0.000	0.000	0.000	0.000
8	A	111	PRO	0	-0.038	-0.015	16.686	0.010	0.010	0.000	0.000	0.000	0.000
9	A	112	LEU	0	0.020	0.008	19.660	0.001	0.001	0.000	0.000	0.000	0.000
10	A	113	PHE	0	0.000	-0.006	19.400	0.025	0.025	0.000	0.000	0.000	0.000
11	A	114	PRO	0	0.038	0.009	23.913	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	115	THR	0	-0.032	-0.024	27.528	0.002	0.002	0.000	0.000	0.000	0.000
13	A	116	GLU	-1	-0.795	-0.897	21.036	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	117	GLY	0	0.052	0.025	25.311	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	118	ARG	1	0.866	0.928	26.115	0.112	0.112	0.000	0.000	0.000	0.000
16	A	119	ILE	0	-0.030	-0.006	27.110	0.005	0.005	0.000	0.000	0.000	0.000
17	A	120	VAL	0	0.050	0.027	23.299	0.003	0.003	0.000	0.000	0.000	0.000
18	A	121	GLN	0	-0.006	0.005	26.716	0.008	0.008	0.000	0.000	0.000	0.000
19	A	122	LEU	0	-0.026	-0.022	29.555	0.006	0.006	0.000	0.000	0.000	0.000
20	A	123	PHE	0	0.022	0.016	27.336	0.009	0.009	0.000	0.000	0.000	0.000
21	A	124	GLU	-1	-0.835	-0.907	28.219	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	125	LYS	1	0.961	0.996	30.178	0.114	0.114	0.000	0.000	0.000	0.000
23	A	126	ASN	0	-0.118	-0.109	33.459	0.013	0.013	0.000	0.000	0.000	0.000
24	A	127	THR	0	0.043	0.037	30.177	0.009	0.009	0.000	0.000	0.000	0.000
25	A	128	TYR	0	-0.085	-0.035	31.982	0.010	0.010	0.000	0.000	0.000	0.000
26	A	129	SER	0	-0.066	-0.032	36.411	0.003	0.003	0.000	0.000	0.000	0.000
27	A	130	VAL	0	-0.049	-0.009	35.538	0.007	0.007	0.000	0.000	0.000	0.000
28	A	131	VAL	0	0.020	0.025	36.518	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	132	ASN	0	0.001	0.003	36.108	0.001	0.001	0.000	0.000	0.000	0.000
30	A	133	ILE	0	-0.028	0.000	38.184	0.004	0.004	0.000	0.000	0.000	0.000
31	A	134	PHE	0	-0.006	0.004	35.935	0.001	0.001	0.000	0.000	0.000	0.000
32	A	135	ASP	-1	-0.684	-0.813	41.874	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	136	VAL	0	-0.067	-0.030	45.048	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	137	THR	0	-0.073	-0.060	46.916	0.002	0.002	0.000	0.000	0.000	0.000
35	A	138	LEU	0	-0.058	-0.028	43.381	0.003	0.003	0.000	0.000	0.000	0.000
36	A	139	ARG	1	0.913	0.954	43.521	0.052	0.052	0.000	0.000	0.000	0.000
37	A	140	PRO	0	0.027	0.024	38.467	0.002	0.002	0.000	0.000	0.000	0.000
38	A	153	GLY	0	-0.007	-0.015	42.143	0.002	0.002	0.000	0.000	0.000	0.000
39	A	154	ASN	0	-0.050	-0.032	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	155	GLY	0	0.033	0.020	37.753	0.001	0.001	0.000	0.000	0.000	0.000
41	A	156	SER	0	-0.003	0.015	36.536	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	157	GLY	0	0.062	0.042	38.836	0.006	0.006	0.000	0.000	0.000	0.000
43	A	158	VAL	0	-0.021	-0.012	40.087	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	159	VAL	0	0.007	0.008	41.399	0.005	0.005	0.000	0.000	0.000	0.000
45	A	160	TRP	0	-0.023	-0.016	43.832	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	161	ASP	-1	-0.785	-0.917	47.058	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	162	GLY	0	0.040	0.012	47.785	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	163	GLN	0	-0.041	-0.018	48.872	0.000	0.000	0.000	0.000	0.000	0.000
49	A	164	GLY	0	0.050	0.030	47.659	0.001	0.001	0.000	0.000	0.000	0.000
50	A	165	TYR	0	-0.040	-0.019	48.543	0.001	0.001	0.000	0.000	0.000	0.000
51	A	166	ILE	0	-0.010	0.001	44.154	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	167	VAL	0	0.001	0.001	45.650	0.003	0.003	0.000	0.000	0.000	0.000
53	A	168	THR	0	0.015	-0.016	42.793	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	169	ASN	0	-0.053	-0.027	43.077	0.000	0.000	0.000	0.000	0.000	0.000
55	A	170	TYR	0	0.011	0.003	45.895	0.000	0.000	0.000	0.000	0.000	0.000
56	A	171	HIS	0	0.013	-0.020	43.148	0.002	0.002	0.000	0.000	0.000	0.000
57	A	172	VAL	0	-0.005	0.012	41.516	0.000	0.000	0.000	0.000	0.000	0.000
58	A	173	ILE	0	0.002	0.015	44.143	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	174	GLY	0	0.051	0.024	46.986	0.003	0.003	0.000	0.000	0.000	0.000
60	A	175	ASN	0	-0.069	-0.040	47.892	0.004	0.004	0.000	0.000	0.000	0.000
61	A	176	ALA	0	0.033	0.014	49.257	0.003	0.003	0.000	0.000	0.000	0.000
62	A	177	LEU	0	-0.034	-0.019	50.677	0.002	0.002	0.000	0.000	0.000	0.000
63	A	178	SER	0	-0.086	-0.050	52.741	0.002	0.002	0.000	0.000	0.000	0.000
64	A	179	ARG	1	0.895	0.942	51.851	0.046	0.046	0.000	0.000	0.000	0.000
65	A	180	ASN	0	-0.063	-0.022	56.352	0.001	0.001	0.000	0.000	0.000	0.000
66	A	181	PRO	0	0.021	0.038	54.318	0.001	0.001	0.000	0.000	0.000	0.000
67	A	182	SER	0	-0.004	-0.013	57.401	0.001	0.001	0.000	0.000	0.000	0.000
68	A	183	PRO	0	-0.011	-0.016	57.155	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	184	GLY	0	-0.029	-0.003	56.246	0.001	0.001	0.000	0.000	0.000	0.000
70	A	185	ASP	-1	-0.848	-0.922	55.187	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	186	VAL	0	-0.030	-0.016	49.533	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	187	VAL	0	0.019	0.004	49.119	0.001	0.001	0.000	0.000	0.000	0.000
73	A	188	GLY	0	-0.003	-0.009	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	189	ARG	1	0.835	0.931	42.667	0.071	0.071	0.000	0.000	0.000	0.000
75	A	190	VAL	0	0.025	-0.003	42.005	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	191	ASN	0	0.001	0.001	37.019	0.000	0.000	0.000	0.000	0.000	0.000
77	A	192	ILE	0	0.024	0.002	38.417	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	193	LEU	0	-0.009	0.012	31.760	0.000	0.000	0.000	0.000	0.000	0.000
79	A	194	ALA	0	0.050	0.023	35.739	0.005	0.005	0.000	0.000	0.000	0.000
80	A	195	SER	0	0.017	-0.007	34.712	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	196	ASP	-1	-0.858	-0.932	33.701	-0.129	-0.129	0.000	0.000	0.000	0.000
82	A	197	GLY	0	0.017	0.014	30.688	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	198	VAL	0	-0.023	-0.004	30.765	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	199	GLN	0	0.012	-0.001	32.127	0.014	0.014	0.000	0.000	0.000	0.000
85	A	200	LYS	1	0.857	0.938	35.329	0.115	0.115	0.000	0.000	0.000	0.000
86	A	201	ASN	0	0.018	0.006	38.877	0.000	0.000	0.000	0.000	0.000	0.000
87	A	202	PHE	0	-0.007	-0.008	41.300	0.002	0.002	0.000	0.000	0.000	0.000
88	A	203	GLU	-1	-0.922	-0.957	44.807	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	204	GLY	0	0.013	0.000	47.522	0.000	0.000	0.000	0.000	0.000	0.000
90	A	205	LYS	1	0.934	0.965	48.233	0.053	0.053	0.000	0.000	0.000	0.000
91	A	206	LEU	0	0.004	0.004	51.795	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	207	VAL	0	-0.023	-0.005	52.840	0.002	0.002	0.000	0.000	0.000	0.000
93	A	208	GLY	0	0.063	0.014	53.891	0.002	0.002	0.000	0.000	0.000	0.000
94	A	209	ALA	0	-0.049	-0.011	52.976	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	210	ASP	-1	-0.741	-0.855	53.107	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	211	ARG	1	0.893	0.932	51.950	0.040	0.040	0.000	0.000	0.000	0.000
97	A	212	ALA	0	0.001	0.000	52.758	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	213	LYS	1	0.935	0.968	51.784	0.042	0.042	0.000	0.000	0.000	0.000
99	A	214	ASP	-1	-0.720	-0.846	46.770	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	215	LEU	0	-0.014	-0.007	47.489	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	216	ALA	0	0.012	0.001	48.654	0.003	0.003	0.000	0.000	0.000	0.000
102	A	217	VAL	0	-0.006	0.000	48.919	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.005	0.002	46.215	0.002	0.002	0.000	0.000	0.000	0.000
104	A	219	LYS	1	0.908	0.957	49.815	0.054	0.054	0.000	0.000	0.000	0.000
105	A	220	VAL	0	-0.027	-0.007	45.186	0.001	0.001	0.000	0.000	0.000	0.000
106	A	221	ASP	-1	-0.957	-0.972	48.554	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	222	ALA	0	0.019	-0.002	45.357	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	223	PRO	0	0.018	0.005	45.209	0.002	0.002	0.000	0.000	0.000	0.000
109	A	224	GLU	-1	-0.883	-0.926	45.907	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	225	THR	0	-0.028	-0.028	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	226	LEU	0	-0.088	-0.046	39.782	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	227	LEU	0	-0.021	0.008	41.409	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	228	LYS	1	0.923	0.957	37.400	0.109	0.109	0.000	0.000	0.000	0.000
114	A	229	PRO	0	-0.013	0.003	41.763	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	230	ILE	0	-0.010	0.007	39.332	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	231	LYS	1	0.927	0.972	41.871	0.078	0.078	0.000	0.000	0.000	0.000
117	A	232	VAL	0	0.027	0.022	43.053	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	233	GLY	0	-0.020	-0.004	45.167	0.001	0.001	0.000	0.000	0.000	0.000
119	A	234	GLN	0	0.029	0.009	46.091	0.002	0.002	0.000	0.000	0.000	0.000
120	A	235	SER	0	0.093	0.035	46.576	0.000	0.000	0.000	0.000	0.000	0.000
121	A	236	ASN	0	-0.023	-0.022	47.594	0.001	0.001	0.000	0.000	0.000	0.000
122	A	237	SER	0	-0.091	-0.027	47.544	0.001	0.001	0.000	0.000	0.000	0.000
123	A	238	LEU	0	-0.001	0.007	42.851	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	239	LYS	1	0.930	0.962	43.655	0.049	0.049	0.000	0.000	0.000	0.000
125	A	240	VAL	0	0.015	-0.004	42.039	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	241	GLY	0	0.017	0.013	38.982	0.002	0.002	0.000	0.000	0.000	0.000
127	A	242	GLN	0	-0.035	-0.008	37.862	0.000	0.000	0.000	0.000	0.000	0.000
128	A	243	GLN	0	0.056	0.032	30.994	0.003	0.003	0.000	0.000	0.000	0.000
129	A	244	CYS	0	-0.057	-0.025	34.874	0.004	0.004	0.000	0.000	0.000	0.000
130	A	245	LEU	0	0.004	-0.009	31.231	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	246	ALA	0	0.005	0.031	33.082	0.006	0.006	0.000	0.000	0.000	0.000
132	A	247	ILE	0	-0.002	-0.004	32.318	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	248	GLY	0	0.016	-0.002	32.497	0.010	0.010	0.000	0.000	0.000	0.000
134	A	249	ASN	0	-0.003	-0.019	32.586	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	250	PRO	0	-0.007	0.005	31.677	0.007	0.007	0.000	0.000	0.000	0.000
136	A	251	PHE	0	-0.033	-0.039	30.593	0.007	0.007	0.000	0.000	0.000	0.000
137	A	252	GLY	0	0.035	0.024	33.918	0.002	0.002	0.000	0.000	0.000	0.000
138	A	253	PHE	0	-0.062	-0.031	26.775	0.003	0.003	0.000	0.000	0.000	0.000
139	A	254	ASP	-1	-0.947	-0.958	26.858	-0.183	-0.183	0.000	0.000	0.000	0.000
140	A	255	HIS	0	0.004	-0.014	28.253	0.006	0.006	0.000	0.000	0.000	0.000
141	A	256	THR	0	-0.049	-0.020	27.823	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	257	LEU	0	0.010	-0.009	26.900	0.007	0.007	0.000	0.000	0.000	0.000
143	A	258	THR	0	-0.074	-0.045	27.913	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	259	VAL	0	0.005	-0.018	28.797	0.003	0.003	0.000	0.000	0.000	0.000
145	A	260	GLY	0	0.047	0.035	30.491	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	261	VAL	0	-0.033	-0.019	32.928	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	262	ILE	0	-0.019	-0.009	36.215	0.002	0.002	0.000	0.000	0.000	0.000
148	A	263	SER	0	0.006	0.010	38.902	0.003	0.003	0.000	0.000	0.000	0.000
149	A	264	GLY	0	0.010	-0.015	40.692	0.004	0.004	0.000	0.000	0.000	0.000
150	A	265	LEU	0	-0.005	-0.008	44.364	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	266	ASN	0	-0.061	-0.023	47.195	0.002	0.002	0.000	0.000	0.000	0.000
152	A	267	ARG	1	0.951	0.975	46.196	0.043	0.043	0.000	0.000	0.000	0.000
153	A	268	ASP	-1	-0.898	-0.949	48.617	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	269	ILE	0	-0.030	-0.003	45.036	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	270	PHE	0	0.025	0.000	46.559	0.001	0.001	0.000	0.000	0.000	0.000
156	A	271	SER	0	0.015	0.002	45.984	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	272	GLN	0	-0.035	-0.022	40.698	0.002	0.002	0.000	0.000	0.000	0.000
158	A	273	THR	0	0.008	0.018	46.183	0.001	0.001	0.000	0.000	0.000	0.000
159	A	274	GLY	0	-0.016	-0.012	49.341	0.002	0.002	0.000	0.000	0.000	0.000
160	A	275	VAL	0	0.012	0.001	51.123	0.002	0.002	0.000	0.000	0.000	0.000
161	A	276	THR	0	-0.071	-0.028	50.789	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	277	ILE	0	0.016	0.022	48.154	0.001	0.001	0.000	0.000	0.000	0.000
163	A	278	GLY	0	0.053	0.036	50.541	0.000	0.000	0.000	0.000	0.000	0.000
164	A	279	GLY	0	-0.019	-0.032	51.464	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	280	GLY	0	0.003	0.008	47.396	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	281	ILE	0	-0.016	-0.004	42.077	0.002	0.002	0.000	0.000	0.000	0.000
167	A	282	GLN	0	-0.011	-0.012	40.942	0.001	0.001	0.000	0.000	0.000	0.000
168	A	283	THR	0	-0.003	-0.016	36.892	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	284	ASP	-1	-0.813	-0.909	34.587	-0.074	-0.074	0.000	0.000	0.000	0.000
170	A	285	ALA	0	-0.004	0.017	32.503	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	286	ALA	0	0.006	0.000	30.875	0.005	0.005	0.000	0.000	0.000	0.000
172	A	287	ILE	0	-0.009	0.026	32.862	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	288	ASN	0	0.000	-0.016	30.809	0.003	0.003	0.000	0.000	0.000	0.000
174	A	289	PRO	0	0.050	0.003	34.153	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	290	GLY	0	0.019	0.023	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	291	ASN	0	0.034	0.000	32.860	0.000	0.000	0.000	0.000	0.000	0.000
177	A	292	ALA	0	0.020	0.022	35.058	0.003	0.003	0.000	0.000	0.000	0.000
178	A	293	GLY	0	0.036	0.016	38.630	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	294	GLY	0	-0.003	0.007	37.736	0.000	0.000	0.000	0.000	0.000	0.000
180	A	295	PRO	0	-0.027	-0.005	37.030	0.006	0.006	0.000	0.000	0.000	0.000
181	A	296	LEU	0	0.037	0.009	36.810	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	297	LEU	0	-0.036	-0.022	35.364	0.004	0.004	0.000	0.000	0.000	0.000
183	A	298	ASP	-1	-0.763	-0.889	37.206	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	299	SER	0	-0.019	-0.018	35.462	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	300	LYS	1	0.895	0.935	36.050	0.069	0.069	0.000	0.000	0.000	0.000
186	A	301	GLY	0	-0.009	-0.003	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	302	ASN	0	-0.044	-0.008	37.813	0.000	0.000	0.000	0.000	0.000	0.000
188	A	303	LEU	0	0.021	-0.006	40.751	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	304	ILE	0	-0.032	-0.028	39.873	0.005	0.005	0.000	0.000	0.000	0.000
190	A	305	GLY	0	0.054	0.003	42.413	0.004	0.004	0.000	0.000	0.000	0.000
191	A	306	ILE	0	0.003	0.024	42.025	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	307	ASN	0	-0.029	-0.001	36.836	0.006	0.006	0.000	0.000	0.000	0.000
193	A	308	THR	0	-0.008	-0.022	40.141	0.001	0.001	0.000	0.000	0.000	0.000
194	A	309	ALA	0	0.014	0.024	40.435	0.001	0.001	0.000	0.000	0.000	0.000
195	A	310	ILE	0	-0.008	-0.014	41.197	0.003	0.003	0.000	0.000	0.000	0.000
196	A	311	PHE	0	-0.002	0.002	42.233	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	312	THR	0	-0.004	-0.019	41.651	0.000	0.000	0.000	0.000	0.000	0.000
198	A	313	GLN	0	0.002	-0.003	44.411	0.000	0.000	0.000	0.000	0.000	0.000
199	A	314	THR	0	0.028	0.016	43.321	0.001	0.001	0.000	0.000	0.000	0.000
200	A	315	GLY	0	0.043	0.038	41.193	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	316	THR	0	-0.030	-0.046	38.606	0.002	0.002	0.000	0.000	0.000	0.000
202	A	317	SER	0	-0.002	0.017	35.120	0.000	0.000	0.000	0.000	0.000	0.000
203	A	318	ALA	0	0.013	0.004	37.293	0.002	0.002	0.000	0.000	0.000	0.000
204	A	319	GLY	0	-0.006	-0.006	34.913	0.000	0.000	0.000	0.000	0.000	0.000
205	A	320	VAL	0	-0.036	-0.004	35.431	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	321	GLY	0	0.006	0.002	37.798	0.001	0.001	0.000	0.000	0.000	0.000
207	A	322	PHE	0	-0.004	-0.020	38.784	0.002	0.002	0.000	0.000	0.000	0.000
208	A	323	ALA	0	0.036	0.022	41.028	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	324	ILE	0	-0.012	0.006	42.926	0.003	0.003	0.000	0.000	0.000	0.000
210	A	325	PRO	0	0.004	0.024	45.723	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	326	SER	0	0.050	0.002	45.854	0.002	0.002	0.000	0.000	0.000	0.000
212	A	327	SER	0	-0.013	-0.003	47.662	0.001	0.001	0.000	0.000	0.000	0.000
213	A	328	THR	0	0.021	0.007	50.457	0.002	0.002	0.000	0.000	0.000	0.000
214	A	329	VAL	0	0.001	0.005	46.871	0.001	0.001	0.000	0.000	0.000	0.000
215	A	330	LEU	0	-0.025	-0.028	50.054	0.000	0.000	0.000	0.000	0.000	0.000
216	A	331	LYS	1	0.880	0.966	52.169	0.039	0.039	0.000	0.000	0.000	0.000
217	A	332	ILE	0	-0.004	-0.012	52.924	0.001	0.001	0.000	0.000	0.000	0.000
218	A	333	VAL	0	0.017	0.014	50.008	0.001	0.001	0.000	0.000	0.000	0.000
219	A	334	PRO	0	0.014	0.005	53.401	0.000	0.000	0.000	0.000	0.000	0.000
220	A	335	GLN	0	0.060	0.029	56.335	0.001	0.001	0.000	0.000	0.000	0.000
221	A	336	LEU	0	-0.034	0.001	53.131	0.001	0.001	0.000	0.000	0.000	0.000
222	A	337	ILE	0	-0.019	-0.011	52.750	0.000	0.000	0.000	0.000	0.000	0.000
223	A	338	GLN	0	-0.074	-0.027	56.723	0.001	0.001	0.000	0.000	0.000	0.000
224	A	339	PHE	0	0.011	-0.002	60.213	0.001	0.001	0.000	0.000	0.000	0.000
225	A	340	SER	0	-0.071	-0.017	58.137	0.001	0.001	0.000	0.000	0.000	0.000
226	A	341	LYS	1	0.963	0.954	58.382	0.034	0.034	0.000	0.000	0.000	0.000
227	A	342	VAL	0	-0.006	-0.007	57.248	0.000	0.000	0.000	0.000	0.000	0.000
228	A	343	LEU	0	-0.027	0.008	60.230	0.001	0.001	0.000	0.000	0.000	0.000
229	A	344	ARG	1	0.828	0.882	56.386	0.038	0.038	0.000	0.000	0.000	0.000
230	A	345	ALA	0	0.044	0.048	63.859	0.001	0.001	0.000	0.000	0.000	0.000
231	A	346	GLY	0	-0.016	-0.022	65.598	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	347	ILE	0	0.039	0.020	66.387	0.001	0.001	0.000	0.000	0.000	0.000
233	A	348	ASN	0	-0.017	-0.014	66.292	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	349	ILE	0	-0.007	-0.009	65.638	0.001	0.001	0.000	0.000	0.000	0.000
235	A	350	GLU	-1	-0.931	-0.963	60.976	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	351	LEU	0	0.013	0.009	61.288	0.001	0.001	0.000	0.000	0.000	0.000
237	A	352	ALA	0	0.023	-0.004	60.090	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	353	PRO	0	0.032	0.013	54.632	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	354	ASP	-1	-0.776	-0.900	54.308	-0.030	-0.030	0.000	0.000	0.000	0.000
240	A	355	PRO	0	-0.053	-0.025	51.857	0.001	0.001	0.000	0.000	0.000	0.000
241	A	356	VAL	0	0.035	0.026	54.398	0.001	0.001	0.000	0.000	0.000	0.000
242	A	357	ALA	0	0.043	0.021	57.394	0.001	0.001	0.000	0.000	0.000	0.000
243	A	358	ASN	0	-0.016	-0.039	56.439	0.002	0.002	0.000	0.000	0.000	0.000
244	A	359	GLN	0	-0.019	0.015	55.969	0.000	0.000	0.000	0.000	0.000	0.000
245	A	360	LEU	0	-0.031	-0.015	58.383	0.001	0.001	0.000	0.000	0.000	0.000
246	A	361	ASN	0	-0.023	-0.020	61.092	0.000	0.000	0.000	0.000	0.000	0.000
247	A	362	VAL	0	0.035	0.030	62.174	0.001	0.001	0.000	0.000	0.000	0.000
248	A	363	ARG	1	0.842	0.918	58.441	0.021	0.021	0.000	0.000	0.000	0.000
249	A	364	ASN	0	-0.045	-0.036	61.074	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	365	GLY	0	0.060	0.048	62.730	0.001	0.001	0.000	0.000	0.000	0.000
251	A	366	ALA	0	-0.052	-0.019	62.359	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	367	LEU	0	-0.004	0.004	62.797	0.001	0.001	0.000	0.000	0.000	0.000
253	A	368	VAL	0	0.016	0.013	63.860	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	369	LEU	0	-0.029	-0.009	60.887	0.001	0.001	0.000	0.000	0.000	0.000
255	A	370	GLN	0	0.081	0.040	65.396	0.001	0.001	0.000	0.000	0.000	0.000
256	A	371	VAL	0	0.016	-0.002	67.075	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	372	PRO	0	-0.020	0.005	67.835	0.001	0.001	0.000	0.000	0.000	0.000
258	A	373	GLY	0	0.055	0.030	70.483	0.000	0.000	0.000	0.000	0.000	0.000
259	A	374	LYS	1	0.940	0.970	74.101	0.017	0.017	0.000	0.000	0.000	0.000
260	A	375	SER	0	0.033	0.026	72.212	0.000	0.000	0.000	0.000	0.000	0.000
261	A	376	LEU	0	0.014	-0.006	73.422	0.001	0.001	0.000	0.000	0.000	0.000
262	A	377	ALA	0	0.039	0.025	71.258	0.000	0.000	0.000	0.000	0.000	0.000
263	A	378	GLU	-1	-0.829	-0.928	73.377	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	379	LYS	1	0.813	0.905	75.660	0.020	0.020	0.000	0.000	0.000	0.000
265	A	380	ALA	0	-0.017	0.000	75.788	0.000	0.000	0.000	0.000	0.000	0.000
266	A	381	GLY	0	0.015	0.019	77.373	0.000	0.000	0.000	0.000	0.000	0.000
267	A	382	LEU	0	-0.024	-0.015	70.619	0.000	0.000	0.000	0.000	0.000	0.000
268	A	383	HIS	0	-0.028	-0.014	73.069	0.000	0.000	0.000	0.000	0.000	0.000
269	A	384	PRO	0	-0.012	0.005	69.564	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	385	THR	0	0.031	0.020	65.806	0.001	0.001	0.000	0.000	0.000	0.000
271	A	386	SER	0	-0.037	-0.019	68.169	0.000	0.000	0.000	0.000	0.000	0.000
272	A	387	ARG	1	0.865	0.941	66.146	0.014	0.014	0.000	0.000	0.000	0.000
273	A	388	GLY	0	0.047	0.029	68.881	0.000	0.000	0.000	0.000	0.000	0.000
274	A	389	PHE	0	0.033	0.005	70.956	0.000	0.000	0.000	0.000	0.000	0.000
275	A	390	ALA	0	0.027	0.021	72.029	0.000	0.000	0.000	0.000	0.000	0.000
276	A	391	GLY	0	0.015	-0.017	69.691	0.000	0.000	0.000	0.000	0.000	0.000
277	A	392	ASN	0	-0.079	-0.042	69.305	0.000	0.000	0.000	0.000	0.000	0.000
278	A	393	ILE	0	0.010	0.012	66.089	0.000	0.000	0.000	0.000	0.000	0.000
279	A	394	VAL	0	0.012	0.037	70.010	0.000	0.000	0.000	0.000	0.000	0.000
280	A	395	LEU	0	-0.052	-0.038	66.039	0.000	0.000	0.000	0.000	0.000	0.000
281	A	396	GLY	0	0.037	0.004	68.527	0.000	0.000	0.000	0.000	0.000	0.000
282	A	397	ASP	-1	-0.734	-0.832	69.475	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	398	ILE	0	-0.028	-0.021	65.938	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	399	ILE	0	0.026	0.014	66.668	0.000	0.000	0.000	0.000	0.000	0.000
285	A	400	VAL	0	-0.008	-0.015	66.309	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	401	ALA	0	-0.006	-0.009	67.562	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	402	VAL	0	0.006	0.021	67.356	0.001	0.001	0.000	0.000	0.000	0.000
288	A	403	ASP	-1	-0.790	-0.844	69.948	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	404	ASP	-1	-0.937	-0.969	71.183	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	405	LYS	1	0.921	0.968	66.668	0.027	0.027	0.000	0.000	0.000	0.000
291	A	406	PRO	0	-0.002	-0.003	65.204	0.000	0.000	0.000	0.000	0.000	0.000
292	A	407	VAL	0	-0.010	-0.005	63.094	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	408	LYS	1	0.885	0.949	58.149	0.028	0.028	0.000	0.000	0.000	0.000
294	A	409	ASN	0	0.015	-0.002	56.392	0.000	0.000	0.000	0.000	0.000	0.000
295	A	410	LYS	1	0.920	0.946	57.235	0.031	0.031	0.000	0.000	0.000	0.000
296	A	411	ALA	0	-0.016	-0.006	55.232	0.000	0.000	0.000	0.000	0.000	0.000
297	A	412	GLU	-1	-0.855	-0.938	57.016	-0.036	-0.036	0.000	0.000	0.000	0.000
298	A	413	LEU	0	0.033	0.038	59.577	0.000	0.000	0.000	0.000	0.000	0.000
299	A	414	MET	0	-0.056	-0.030	58.796	0.001	0.001	0.000	0.000	0.000	0.000
300	A	415	LYS	1	0.879	0.923	54.898	0.038	0.038	0.000	0.000	0.000	0.000
301	A	416	ILE	0	-0.020	-0.003	59.839	0.000	0.000	0.000	0.000	0.000	0.000
302	A	417	LEU	0	-0.020	-0.023	63.392	0.000	0.000	0.000	0.000	0.000	0.000
303	A	418	ASP	-1	-0.921	-0.962	59.286	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	419	GLU	-1	-0.993	-0.994	62.312	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	420	TYR	0	-0.140	-0.101	64.733	0.000	0.000	0.000	0.000	0.000	0.000
306	A	421	SER	0	-0.018	-0.027	67.289	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	422	VAL	0	-0.034	-0.033	68.833	0.001	0.001	0.000	0.000	0.000	0.000
308	A	423	GLY	0	-0.011	0.002	71.155	0.001	0.001	0.000	0.000	0.000	0.000
309	A	424	ASP	-1	-0.813	-0.884	71.611	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	425	LYS	1	0.853	0.910	74.027	0.020	0.020	0.000	0.000	0.000	0.000
311	A	426	VAL	0	0.033	0.030	71.096	0.000	0.000	0.000	0.000	0.000	0.000
312	A	427	THR	0	-0.033	-0.042	74.324	0.001	0.001	0.000	0.000	0.000	0.000
313	A	428	LEU	0	-0.021	0.000	69.991	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	429	LYS	1	1.005	0.994	72.105	0.021	0.021	0.000	0.000	0.000	0.000
315	A	430	ILE	0	-0.049	-0.035	71.236	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	431	LYS	1	0.906	0.960	70.281	0.018	0.018	0.000	0.000	0.000	0.000
317	A	432	ARG	1	0.817	0.861	71.546	0.017	0.017	0.000	0.000	0.000	0.000
318	A	433	GLY	0	0.024	0.015	72.484	0.001	0.001	0.000	0.000	0.000	0.000
319	A	434	ASN	0	-0.030	-0.035	72.858	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	435	GLU	-1	-0.936	-0.957	75.233	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	436	ASP	-1	-0.899	-0.948	74.238	-0.018	-0.018	0.000	0.000	0.000	0.000
322	A	437	LEU	0	-0.043	-0.029	75.801	0.000	0.000	0.000	0.000	0.000	0.000
323	A	438	GLU	-1	-0.939	-0.973	75.901	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	439	LEU	0	-0.020	0.010	75.232	0.000	0.000	0.000	0.000	0.000	0.000
325	A	440	LYS	1	0.946	0.972	75.761	0.018	0.018	0.000	0.000	0.000	0.000
326	A	441	ILE	0	-0.026	-0.014	72.156	0.000	0.000	0.000	0.000	0.000	0.000
327	A	442	SER	0	-0.018	-0.001	74.832	0.000	0.000	0.000	0.000	0.000	0.000
328	A	443	LEU	0	-0.014	0.005	68.696	0.000	0.000	0.000	0.000	0.000	0.000
329	A	444	GLU	-1	-0.874	-0.941	69.992	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	445	GLU	-1	-0.932	-0.980	65.760	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	446	LYS	1	0.846	0.929	61.816	0.030	0.030	0.000	0.000	0.000	0.000
332	A	447	SER	0	0.026	0.006	63.424	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	448	SER	0	-0.060	-0.030	62.194	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	449	LEU	0	0.026	0.006	56.684	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	450	GLU	-1	-0.839	-0.909	56.214	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	451	HIS	0	-0.037	-0.014	54.962	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	452	HIS	0	-0.006	0.012	48.826	0.003	0.003	0.000	0.000	0.000	0.000
338	A	453	HIS	0	0.001	-0.021	52.615	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	454	HIS	0	-0.016	0.003	47.196	0.002	0.002	0.000	0.000	0.000	0.000
340	A	455	HIS	1	0.937	0.977	44.228	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:104:PRO)