FMO DATABASE

FMODB ID: QV82Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4697751.446617
FMO2-HF: Nuclear repulsion	4574510.678987
FMO2-HF: Total energy	-123240.767631
FMO2-MP2: Total energy	-123609.291488

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.
-0.041	1.395	-0.008	-0.588	-0.84	0.002

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 : 0.022 / q_NPA : -0.012

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	0.012	0.017	3.874	-0.625	0.811	-0.008	-0.588	-0.840	0.002
4	A	107	PHE	0	-0.006	-0.003	5.737	0.553	0.553	0.000	0.000	0.000	0.000
5	A	108	PRO	0	-0.004	0.003	8.767	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	109	ALA	0	0.015	0.005	12.093	0.035	0.035	0.000	0.000	0.000	0.000
7	A	110	GLY	0	0.026	0.013	14.795	0.026	0.026	0.000	0.000	0.000	0.000
8	A	111	PRO	0	-0.059	-0.028	17.174	0.008	0.008	0.000	0.000	0.000	0.000
9	A	112	LEU	0	0.032	0.019	19.931	0.000	0.000	0.000	0.000	0.000	0.000
10	A	113	PHE	0	0.015	0.002	19.789	0.027	0.027	0.000	0.000	0.000	0.000
11	A	114	PRO	0	0.017	-0.005	24.236	0.000	0.000	0.000	0.000	0.000	0.000
12	A	115	THR	0	-0.023	-0.014	27.766	0.005	0.005	0.000	0.000	0.000	0.000
13	A	116	GLU	-1	-0.786	-0.887	21.381	-0.235	-0.235	0.000	0.000	0.000	0.000
14	A	117	GLY	0	0.043	0.024	25.453	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	118	ARG	1	0.823	0.898	26.366	0.120	0.120	0.000	0.000	0.000	0.000
16	A	119	ILE	0	-0.011	0.001	26.916	0.005	0.005	0.000	0.000	0.000	0.000
17	A	120	VAL	0	0.040	0.021	23.277	0.004	0.004	0.000	0.000	0.000	0.000
18	A	121	GLN	0	-0.009	0.002	26.667	0.010	0.010	0.000	0.000	0.000	0.000
19	A	122	LEU	0	-0.039	-0.034	29.593	0.007	0.007	0.000	0.000	0.000	0.000
20	A	123	PHE	0	0.004	0.002	26.920	0.009	0.009	0.000	0.000	0.000	0.000
21	A	124	GLU	-1	-0.769	-0.859	28.159	-0.156	-0.156	0.000	0.000	0.000	0.000
22	A	125	LYS	1	0.864	0.943	30.219	0.110	0.110	0.000	0.000	0.000	0.000
23	A	126	ASN	0	-0.061	-0.054	33.270	0.014	0.014	0.000	0.000	0.000	0.000
24	A	127	THR	0	0.041	0.040	29.945	0.010	0.010	0.000	0.000	0.000	0.000
25	A	128	TYR	0	-0.069	-0.054	31.150	0.010	0.010	0.000	0.000	0.000	0.000
26	A	129	SER	0	-0.062	-0.036	36.228	0.004	0.004	0.000	0.000	0.000	0.000
27	A	130	VAL	0	-0.065	-0.021	35.395	0.006	0.006	0.000	0.000	0.000	0.000
28	A	131	VAL	0	0.012	0.027	36.465	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	132	ASN	0	0.035	0.022	36.292	0.002	0.002	0.000	0.000	0.000	0.000
30	A	133	ILE	0	-0.024	-0.014	38.214	0.005	0.005	0.000	0.000	0.000	0.000
31	A	134	PHE	0	0.011	0.011	36.222	0.000	0.000	0.000	0.000	0.000	0.000
32	A	135	ASP	-1	-0.694	-0.818	42.262	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	136	VAL	0	-0.022	0.001	45.530	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	137	THR	0	-0.080	-0.039	47.562	0.002	0.002	0.000	0.000	0.000	0.000
35	A	138	LEU	0	-0.045	0.003	43.908	0.002	0.002	0.000	0.000	0.000	0.000
36	A	139	ARG	1	0.897	0.932	43.282	0.058	0.058	0.000	0.000	0.000	0.000
37	A	140	PRO	0	0.042	0.032	38.561	0.001	0.001	0.000	0.000	0.000	0.000
38	A	153	GLY	0	0.027	0.017	43.277	0.002	0.002	0.000	0.000	0.000	0.000
39	A	154	ASN	0	-0.087	-0.071	39.932	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	155	GLY	0	0.027	0.013	38.186	0.001	0.001	0.000	0.000	0.000	0.000
41	A	156	SER	0	0.006	0.019	36.291	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	157	GLY	0	0.038	0.025	38.537	0.006	0.006	0.000	0.000	0.000	0.000
43	A	158	VAL	0	-0.025	-0.016	39.703	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	159	VAL	0	0.032	0.027	41.028	0.004	0.004	0.000	0.000	0.000	0.000
45	A	160	TRP	0	-0.039	-0.027	43.474	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	161	ASP	-1	-0.819	-0.941	46.634	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	162	GLY	0	0.062	0.036	47.384	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	163	GLN	0	0.018	0.005	48.400	0.001	0.001	0.000	0.000	0.000	0.000
49	A	164	GLY	0	0.055	0.046	47.582	0.001	0.001	0.000	0.000	0.000	0.000
50	A	165	TYR	0	-0.014	-0.008	48.657	0.001	0.001	0.000	0.000	0.000	0.000
51	A	166	ILE	0	-0.031	-0.014	43.879	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	167	VAL	0	-0.011	-0.003	45.444	0.003	0.003	0.000	0.000	0.000	0.000
53	A	168	THR	0	0.006	-0.014	42.589	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	169	ASN	0	-0.059	-0.039	43.335	0.000	0.000	0.000	0.000	0.000	0.000
55	A	170	TYR	0	0.028	0.009	46.053	0.000	0.000	0.000	0.000	0.000	0.000
56	A	171	HIS	0	0.008	-0.015	43.251	0.002	0.002	0.000	0.000	0.000	0.000
57	A	172	VAL	0	-0.019	0.006	41.732	0.000	0.000	0.000	0.000	0.000	0.000
58	A	173	ILE	0	0.029	0.015	44.289	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	174	GLY	0	0.044	0.025	47.403	0.003	0.003	0.000	0.000	0.000	0.000
60	A	175	ASN	0	-0.083	-0.052	48.173	0.003	0.003	0.000	0.000	0.000	0.000
61	A	176	ALA	0	0.019	0.009	49.585	0.003	0.003	0.000	0.000	0.000	0.000
62	A	177	LEU	0	-0.004	-0.013	51.048	0.003	0.003	0.000	0.000	0.000	0.000
63	A	178	SER	0	-0.105	-0.060	52.988	0.003	0.003	0.000	0.000	0.000	0.000
64	A	179	ARG	1	0.915	0.953	52.614	0.049	0.049	0.000	0.000	0.000	0.000
65	A	180	ASN	0	-0.061	-0.018	56.919	0.001	0.001	0.000	0.000	0.000	0.000
66	A	181	PRO	0	0.001	0.022	54.345	0.001	0.001	0.000	0.000	0.000	0.000
67	A	182	SER	0	0.010	-0.006	57.538	0.001	0.001	0.000	0.000	0.000	0.000
68	A	183	PRO	0	-0.041	-0.037	57.132	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	184	GLY	0	-0.003	0.011	56.355	0.002	0.002	0.000	0.000	0.000	0.000
70	A	185	ASP	-1	-0.826	-0.905	55.291	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	186	VAL	0	-0.031	-0.012	49.657	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	187	VAL	0	0.019	0.006	49.786	0.000	0.000	0.000	0.000	0.000	0.000
73	A	188	GLY	0	-0.014	-0.009	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	189	ARG	1	0.832	0.917	42.988	0.073	0.073	0.000	0.000	0.000	0.000
75	A	190	VAL	0	0.012	0.003	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	191	ASN	0	-0.030	-0.016	37.377	0.001	0.001	0.000	0.000	0.000	0.000
77	A	192	ILE	0	0.047	0.013	38.427	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	193	LEU	0	0.007	0.017	31.899	0.001	0.001	0.000	0.000	0.000	0.000
79	A	194	ALA	0	0.024	0.022	35.824	0.004	0.004	0.000	0.000	0.000	0.000
80	A	195	SER	0	0.016	-0.014	35.005	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	196	ASP	-1	-0.806	-0.885	34.209	-0.115	-0.115	0.000	0.000	0.000	0.000
82	A	197	GLY	0	0.014	0.017	30.881	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	198	VAL	0	-0.012	-0.012	30.859	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	199	GLN	0	0.006	0.000	32.353	0.015	0.015	0.000	0.000	0.000	0.000
85	A	200	LYS	1	0.777	0.885	35.723	0.107	0.107	0.000	0.000	0.000	0.000
86	A	201	ASN	0	0.021	0.013	39.422	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	202	PHE	0	-0.011	-0.017	41.599	0.003	0.003	0.000	0.000	0.000	0.000
88	A	203	GLU	-1	-0.869	-0.937	45.103	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	204	GLY	0	0.025	0.002	47.632	0.000	0.000	0.000	0.000	0.000	0.000
90	A	205	LYS	1	0.875	0.936	48.353	0.055	0.055	0.000	0.000	0.000	0.000
91	A	206	LEU	0	-0.005	-0.005	52.013	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	207	VAL	0	-0.026	0.000	53.095	0.002	0.002	0.000	0.000	0.000	0.000
93	A	208	GLY	0	0.063	0.012	53.961	0.002	0.002	0.000	0.000	0.000	0.000
94	A	209	ALA	0	-0.057	-0.019	52.875	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	210	ASP	-1	-0.751	-0.873	53.211	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	211	ARG	1	0.871	0.929	52.622	0.046	0.046	0.000	0.000	0.000	0.000
97	A	212	ALA	0	-0.004	-0.001	53.324	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	213	LYS	1	0.873	0.939	51.876	0.049	0.049	0.000	0.000	0.000	0.000
99	A	214	ASP	-1	-0.726	-0.815	47.555	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	215	LEU	0	0.005	0.007	47.423	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	216	ALA	0	0.013	-0.002	48.689	0.003	0.003	0.000	0.000	0.000	0.000
102	A	217	VAL	0	-0.012	-0.006	48.801	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	218	LEU	0	-0.003	-0.001	46.547	0.002	0.002	0.000	0.000	0.000	0.000
104	A	219	LYS	1	0.829	0.900	50.053	0.054	0.054	0.000	0.000	0.000	0.000
105	A	220	VAL	0	-0.016	-0.003	45.206	0.000	0.000	0.000	0.000	0.000	0.000
106	A	221	ASP	-1	-0.945	-0.966	48.530	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	222	ALA	0	0.010	-0.008	45.537	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	223	PRO	0	0.008	0.000	45.598	0.002	0.002	0.000	0.000	0.000	0.000
109	A	224	GLU	-1	-0.843	-0.921	45.918	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	225	THR	0	-0.074	-0.045	44.446	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	226	LEU	0	-0.052	-0.012	40.032	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	227	LEU	0	-0.009	0.018	41.357	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	228	LYS	1	0.890	0.925	37.153	0.107	0.107	0.000	0.000	0.000	0.000
114	A	229	PRO	0	0.014	0.030	41.505	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	230	ILE	0	-0.020	0.001	38.630	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	231	LYS	1	0.878	0.944	41.509	0.075	0.075	0.000	0.000	0.000	0.000
117	A	232	VAL	0	0.041	0.023	42.740	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	233	GLY	0	0.004	-0.003	45.041	0.001	0.001	0.000	0.000	0.000	0.000
119	A	234	GLN	0	0.052	0.041	45.926	0.000	0.000	0.000	0.000	0.000	0.000
120	A	235	SER	0	0.094	0.053	46.209	0.000	0.000	0.000	0.000	0.000	0.000
121	A	236	ASN	0	0.005	0.008	47.220	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	237	SER	0	-0.061	-0.033	47.259	0.001	0.001	0.000	0.000	0.000	0.000
123	A	238	LEU	0	-0.011	0.016	42.614	0.000	0.000	0.000	0.000	0.000	0.000
124	A	239	LYS	1	0.848	0.909	44.060	0.057	0.057	0.000	0.000	0.000	0.000
125	A	240	VAL	0	0.028	0.006	41.978	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	241	GLY	0	0.025	0.021	38.753	0.002	0.002	0.000	0.000	0.000	0.000
127	A	242	GLN	0	-0.021	-0.010	37.891	0.000	0.000	0.000	0.000	0.000	0.000
128	A	243	GLN	0	0.073	0.047	30.501	0.004	0.004	0.000	0.000	0.000	0.000
129	A	244	CYS	0	-0.072	-0.029	34.916	0.005	0.005	0.000	0.000	0.000	0.000
130	A	245	LEU	0	-0.017	-0.013	30.867	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	246	ALA	0	0.041	0.025	33.092	0.006	0.006	0.000	0.000	0.000	0.000
132	A	247	ILE	0	0.000	0.000	32.103	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	248	GLY	0	0.020	-0.008	32.474	0.009	0.009	0.000	0.000	0.000	0.000
134	A	249	ASN	0	-0.025	-0.034	32.609	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	250	PRO	0	-0.006	0.015	31.468	0.008	0.008	0.000	0.000	0.000	0.000
136	A	251	PHE	0	-0.005	-0.020	30.194	0.009	0.009	0.000	0.000	0.000	0.000
137	A	252	GLY	0	0.023	0.015	34.216	0.003	0.003	0.000	0.000	0.000	0.000
138	A	253	PHE	0	-0.046	-0.021	27.787	0.004	0.004	0.000	0.000	0.000	0.000
139	A	254	ASP	-1	-0.935	-0.966	27.557	-0.178	-0.178	0.000	0.000	0.000	0.000
140	A	255	HIS	0	-0.006	-0.013	28.497	0.005	0.005	0.000	0.000	0.000	0.000
141	A	256	THR	0	-0.036	-0.035	27.912	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	257	LEU	0	0.003	-0.010	26.676	0.009	0.009	0.000	0.000	0.000	0.000
143	A	258	THR	0	-0.045	-0.016	28.107	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	259	VAL	0	-0.014	-0.021	28.547	0.005	0.005	0.000	0.000	0.000	0.000
145	A	260	GLY	0	0.052	0.033	30.525	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	261	VAL	0	-0.037	-0.026	32.828	0.000	0.000	0.000	0.000	0.000	0.000
147	A	262	ILE	0	-0.012	0.008	36.256	0.001	0.001	0.000	0.000	0.000	0.000
148	A	263	SER	0	0.037	0.029	38.700	0.004	0.004	0.000	0.000	0.000	0.000
149	A	264	GLY	0	-0.023	-0.021	40.517	0.004	0.004	0.000	0.000	0.000	0.000
150	A	265	LEU	0	0.000	-0.002	44.231	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	266	ASN	0	-0.031	-0.020	47.069	0.001	0.001	0.000	0.000	0.000	0.000
152	A	267	ARG	1	0.904	0.963	45.951	0.055	0.055	0.000	0.000	0.000	0.000
153	A	268	ASP	-1	-0.843	-0.907	48.991	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	269	ILE	0	-0.029	0.002	45.088	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	270	PHE	0	0.051	0.020	46.969	0.002	0.002	0.000	0.000	0.000	0.000
156	A	271	SER	0	0.005	-0.026	46.055	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	272	GLN	0	-0.019	-0.004	41.022	0.002	0.002	0.000	0.000	0.000	0.000
158	A	273	THR	0	-0.013	-0.026	46.505	0.002	0.002	0.000	0.000	0.000	0.000
159	A	274	GLY	0	-0.023	-0.008	49.524	0.002	0.002	0.000	0.000	0.000	0.000
160	A	275	VAL	0	-0.008	-0.005	51.409	0.002	0.002	0.000	0.000	0.000	0.000
161	A	276	THR	0	-0.075	-0.044	51.195	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	277	ILE	0	-0.003	0.005	47.941	0.001	0.001	0.000	0.000	0.000	0.000
163	A	278	GLY	0	0.048	0.028	50.540	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	279	GLY	0	-0.001	-0.022	51.541	0.000	0.000	0.000	0.000	0.000	0.000
165	A	280	GLY	0	-0.024	-0.005	47.441	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	281	ILE	0	-0.017	-0.012	42.025	0.002	0.002	0.000	0.000	0.000	0.000
167	A	282	GLN	0	0.020	0.007	41.301	0.002	0.002	0.000	0.000	0.000	0.000
168	A	283	THR	0	-0.028	-0.049	36.896	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	284	ASP	-1	-0.762	-0.882	34.138	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	285	ALA	0	-0.031	0.001	32.604	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	286	ALA	0	0.030	0.003	31.275	0.004	0.004	0.000	0.000	0.000	0.000
172	A	287	ILE	0	-0.017	0.018	33.189	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	288	ASN	0	-0.022	-0.014	31.619	0.002	0.002	0.000	0.000	0.000	0.000
174	A	289	PRO	0	0.045	0.000	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	290	GLY	0	0.043	0.039	32.034	0.000	0.000	0.000	0.000	0.000	0.000
176	A	291	ASN	0	-0.011	-0.009	32.844	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	292	ALA	0	0.011	0.011	34.819	0.004	0.004	0.000	0.000	0.000	0.000
178	A	293	GLY	0	0.031	0.017	38.503	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	294	GLY	0	0.020	0.020	37.779	0.002	0.002	0.000	0.000	0.000	0.000
180	A	295	PRO	0	-0.027	-0.011	37.213	0.005	0.005	0.000	0.000	0.000	0.000
181	A	296	LEU	0	0.027	0.017	36.847	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	297	LEU	0	-0.030	-0.019	35.214	0.005	0.005	0.000	0.000	0.000	0.000
183	A	298	ASP	-1	-0.723	-0.864	37.277	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	299	SER	0	-0.019	-0.006	35.399	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	300	LYS	1	0.864	0.918	35.735	0.074	0.074	0.000	0.000	0.000	0.000
186	A	301	GLY	0	0.008	0.011	36.734	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	302	ASN	0	-0.057	-0.033	37.314	0.004	0.004	0.000	0.000	0.000	0.000
188	A	303	LEU	0	0.034	0.017	40.618	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	304	ILE	0	-0.032	-0.036	39.880	0.005	0.005	0.000	0.000	0.000	0.000
190	A	305	GLY	0	0.062	0.008	42.238	0.004	0.004	0.000	0.000	0.000	0.000
191	A	306	ILE	0	0.000	0.021	41.913	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	307	ASN	0	-0.026	-0.007	36.658	0.005	0.005	0.000	0.000	0.000	0.000
193	A	308	THR	0	0.008	-0.002	40.067	0.001	0.001	0.000	0.000	0.000	0.000
194	A	309	ALA	0	0.013	0.015	40.312	0.000	0.000	0.000	0.000	0.000	0.000
195	A	310	ILE	0	-0.011	-0.011	41.512	0.004	0.004	0.000	0.000	0.000	0.000
196	A	311	PHE	0	-0.008	0.008	42.649	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	312	THR	0	0.008	-0.011	41.792	0.001	0.001	0.000	0.000	0.000	0.000
198	A	313	GLN	0	-0.004	-0.007	44.720	0.000	0.000	0.000	0.000	0.000	0.000
199	A	314	THR	0	0.016	0.004	43.560	0.002	0.002	0.000	0.000	0.000	0.000
200	A	315	GLY	0	0.022	0.027	41.553	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	316	THR	0	-0.031	-0.027	39.289	0.001	0.001	0.000	0.000	0.000	0.000
202	A	317	SER	0	0.024	0.023	35.428	0.002	0.002	0.000	0.000	0.000	0.000
203	A	318	ALA	0	0.022	0.001	38.049	0.001	0.001	0.000	0.000	0.000	0.000
204	A	319	GLY	0	-0.001	0.005	35.233	0.001	0.001	0.000	0.000	0.000	0.000
205	A	320	VAL	0	-0.053	-0.020	35.663	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	321	GLY	0	0.004	0.006	37.822	0.001	0.001	0.000	0.000	0.000	0.000
207	A	322	PHE	0	0.011	-0.014	38.915	0.002	0.002	0.000	0.000	0.000	0.000
208	A	323	ALA	0	0.024	0.015	40.962	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	324	ILE	0	0.010	0.024	42.957	0.003	0.003	0.000	0.000	0.000	0.000
210	A	325	PRO	0	0.003	0.012	45.545	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	326	SER	0	0.016	-0.029	45.750	0.002	0.002	0.000	0.000	0.000	0.000
212	A	327	SER	0	-0.033	-0.028	47.561	0.001	0.001	0.000	0.000	0.000	0.000
213	A	328	THR	0	0.014	0.010	50.338	0.003	0.003	0.000	0.000	0.000	0.000
214	A	329	VAL	0	0.008	0.002	46.631	0.001	0.001	0.000	0.000	0.000	0.000
215	A	330	LEU	0	-0.030	-0.025	49.838	0.001	0.001	0.000	0.000	0.000	0.000
216	A	331	LYS	1	0.821	0.918	52.249	0.042	0.042	0.000	0.000	0.000	0.000
217	A	332	ILE	0	-0.023	-0.011	52.753	0.001	0.001	0.000	0.000	0.000	0.000
218	A	333	VAL	0	0.024	0.011	49.623	0.001	0.001	0.000	0.000	0.000	0.000
219	A	334	PRO	0	0.010	0.004	53.067	0.001	0.001	0.000	0.000	0.000	0.000
220	A	335	GLN	0	0.055	0.025	56.110	0.001	0.001	0.000	0.000	0.000	0.000
221	A	336	LEU	0	-0.055	-0.015	52.847	0.001	0.001	0.000	0.000	0.000	0.000
222	A	337	ILE	0	-0.012	-0.014	52.328	0.000	0.000	0.000	0.000	0.000	0.000
223	A	338	GLN	0	-0.058	-0.017	56.503	0.001	0.001	0.000	0.000	0.000	0.000
224	A	339	PHE	0	0.010	0.005	59.913	0.001	0.001	0.000	0.000	0.000	0.000
225	A	340	SER	0	-0.047	-0.010	58.054	0.001	0.001	0.000	0.000	0.000	0.000
226	A	341	LYS	1	0.950	0.959	58.056	0.036	0.036	0.000	0.000	0.000	0.000
227	A	342	VAL	0	-0.005	-0.010	56.890	0.000	0.000	0.000	0.000	0.000	0.000
228	A	343	LEU	0	-0.008	0.014	60.068	0.000	0.000	0.000	0.000	0.000	0.000
229	A	344	ARG	1	0.809	0.874	56.369	0.042	0.042	0.000	0.000	0.000	0.000
230	A	345	ALA	0	0.043	0.040	64.037	0.001	0.001	0.000	0.000	0.000	0.000
231	A	346	GLY	0	0.003	-0.009	65.353	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	347	ILE	0	0.019	0.008	66.704	0.001	0.001	0.000	0.000	0.000	0.000
233	A	348	ASN	0	-0.043	-0.008	66.311	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	349	ILE	0	-0.022	-0.017	66.064	0.001	0.001	0.000	0.000	0.000	0.000
235	A	350	GLU	-1	-0.923	-0.955	61.552	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	351	LEU	0	0.014	0.002	61.404	0.001	0.001	0.000	0.000	0.000	0.000
237	A	352	ALA	0	0.040	0.012	60.391	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	353	PRO	0	0.022	0.002	54.883	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	354	ASP	-1	-0.764	-0.876	54.438	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	355	PRO	0	-0.019	-0.013	52.099	0.001	0.001	0.000	0.000	0.000	0.000
241	A	356	VAL	0	0.038	0.027	54.752	0.001	0.001	0.000	0.000	0.000	0.000
242	A	357	ALA	0	0.031	0.019	57.923	0.001	0.001	0.000	0.000	0.000	0.000
243	A	358	ASN	0	-0.012	-0.025	56.622	0.002	0.002	0.000	0.000	0.000	0.000
244	A	359	GLN	0	0.000	0.007	56.949	0.000	0.000	0.000	0.000	0.000	0.000
245	A	360	LEU	0	-0.038	-0.019	58.786	0.001	0.001	0.000	0.000	0.000	0.000
246	A	361	ASN	0	-0.006	-0.018	61.544	0.000	0.000	0.000	0.000	0.000	0.000
247	A	362	VAL	0	0.040	0.033	62.807	0.001	0.001	0.000	0.000	0.000	0.000
248	A	363	ARG	1	0.821	0.919	59.237	0.029	0.029	0.000	0.000	0.000	0.000
249	A	364	ASN	0	-0.028	-0.027	60.930	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	365	GLY	0	0.060	0.043	62.662	0.001	0.001	0.000	0.000	0.000	0.000
251	A	366	ALA	0	-0.063	-0.030	62.666	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	367	LEU	0	-0.016	0.001	63.394	0.001	0.001	0.000	0.000	0.000	0.000
253	A	368	VAL	0	0.023	0.014	64.185	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	369	LEU	0	-0.039	0.004	61.055	0.001	0.001	0.000	0.000	0.000	0.000
255	A	370	GLN	0	0.075	0.023	65.582	0.002	0.002	0.000	0.000	0.000	0.000
256	A	371	VAL	0	0.021	0.007	67.679	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	372	PRO	0	0.001	0.012	68.091	0.001	0.001	0.000	0.000	0.000	0.000
258	A	373	GLY	0	0.053	0.035	70.839	0.000	0.000	0.000	0.000	0.000	0.000
259	A	374	LYS	1	0.815	0.880	74.432	0.021	0.021	0.000	0.000	0.000	0.000
260	A	375	SER	0	0.025	0.024	72.152	0.000	0.000	0.000	0.000	0.000	0.000
261	A	376	LEU	0	0.013	0.000	73.629	0.001	0.001	0.000	0.000	0.000	0.000
262	A	377	ALA	0	0.036	0.018	71.716	0.000	0.000	0.000	0.000	0.000	0.000
263	A	378	GLU	-1	-0.778	-0.874	73.818	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	379	LYS	1	0.826	0.899	76.204	0.024	0.024	0.000	0.000	0.000	0.000
265	A	380	ALA	0	-0.009	0.008	75.866	0.001	0.001	0.000	0.000	0.000	0.000
266	A	381	GLY	0	0.018	0.017	78.021	0.000	0.000	0.000	0.000	0.000	0.000
267	A	382	LEU	0	-0.030	-0.009	70.219	0.000	0.000	0.000	0.000	0.000	0.000
268	A	383	HIS	0	0.004	0.001	73.275	0.000	0.000	0.000	0.000	0.000	0.000
269	A	384	PRO	0	-0.018	0.006	69.917	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	385	THR	0	0.010	-0.018	66.077	0.001	0.001	0.000	0.000	0.000	0.000
271	A	386	SER	0	-0.049	-0.020	68.935	0.000	0.000	0.000	0.000	0.000	0.000
272	A	387	ARG	1	0.882	0.939	66.812	0.022	0.022	0.000	0.000	0.000	0.000
273	A	388	GLY	0	0.054	0.036	69.778	0.000	0.000	0.000	0.000	0.000	0.000
274	A	389	PHE	0	0.007	-0.003	71.824	0.000	0.000	0.000	0.000	0.000	0.000
275	A	390	ALA	0	0.017	0.007	72.422	0.000	0.000	0.000	0.000	0.000	0.000
276	A	391	GLY	0	0.022	-0.001	69.759	0.000	0.000	0.000	0.000	0.000	0.000
277	A	392	ASN	0	-0.045	-0.025	69.596	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	393	ILE	0	0.016	0.009	66.442	0.000	0.000	0.000	0.000	0.000	0.000
279	A	394	VAL	0	-0.013	0.015	70.195	0.001	0.001	0.000	0.000	0.000	0.000
280	A	395	LEU	0	-0.010	-0.019	66.522	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	396	GLY	0	0.046	0.030	68.754	0.001	0.001	0.000	0.000	0.000	0.000
282	A	397	ASP	-1	-0.761	-0.855	69.918	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	398	ILE	0	-0.015	-0.005	66.045	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	399	ILE	0	0.014	0.004	66.819	0.001	0.001	0.000	0.000	0.000	0.000
285	A	400	VAL	0	0.005	-0.011	66.392	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	401	ALA	0	-0.010	-0.007	67.638	0.000	0.000	0.000	0.000	0.000	0.000
287	A	402	VAL	0	-0.013	0.006	67.308	0.000	0.000	0.000	0.000	0.000	0.000
288	A	403	ASP	-1	-0.778	-0.874	69.993	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	404	ASP	-1	-0.853	-0.918	70.766	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	405	LYS	1	0.840	0.928	66.377	0.028	0.028	0.000	0.000	0.000	0.000
291	A	406	PRO	0	0.013	-0.004	64.856	0.000	0.000	0.000	0.000	0.000	0.000
292	A	407	VAL	0	-0.018	-0.003	63.212	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	408	LYS	1	0.852	0.922	58.539	0.034	0.034	0.000	0.000	0.000	0.000
294	A	409	ASN	0	-0.007	-0.022	55.913	0.001	0.001	0.000	0.000	0.000	0.000
295	A	410	LYS	1	0.907	0.955	57.309	0.039	0.039	0.000	0.000	0.000	0.000
296	A	411	ALA	0	-0.027	-0.013	55.323	0.000	0.000	0.000	0.000	0.000	0.000
297	A	412	GLU	-1	-0.801	-0.893	56.985	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	413	LEU	0	0.022	0.021	59.560	0.000	0.000	0.000	0.000	0.000	0.000
299	A	414	MET	0	-0.006	-0.007	58.948	0.001	0.001	0.000	0.000	0.000	0.000
300	A	415	LYS	1	0.795	0.879	55.937	0.042	0.042	0.000	0.000	0.000	0.000
301	A	416	ILE	0	-0.010	0.000	59.550	0.000	0.000	0.000	0.000	0.000	0.000
302	A	417	LEU	0	-0.017	-0.016	63.170	0.001	0.001	0.000	0.000	0.000	0.000
303	A	418	ASP	-1	-0.842	-0.915	59.022	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	419	GLU	-1	-0.923	-0.936	61.196	-0.039	-0.039	0.000	0.000	0.000	0.000
305	A	420	TYR	0	-0.086	-0.041	64.165	0.001	0.001	0.000	0.000	0.000	0.000
306	A	421	SER	0	0.000	-0.018	66.973	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	422	VAL	0	-0.025	-0.035	68.565	0.001	0.001	0.000	0.000	0.000	0.000
308	A	423	GLY	0	-0.005	0.009	70.852	0.001	0.001	0.000	0.000	0.000	0.000
309	A	424	ASP	-1	-0.827	-0.897	71.484	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	425	LYS	1	0.855	0.900	74.225	0.023	0.023	0.000	0.000	0.000	0.000
311	A	426	VAL	0	0.020	0.030	71.178	0.000	0.000	0.000	0.000	0.000	0.000
312	A	427	THR	0	-0.043	-0.035	74.140	0.001	0.001	0.000	0.000	0.000	0.000
313	A	428	LEU	0	-0.003	0.011	69.838	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	429	LYS	1	0.884	0.948	71.889	0.025	0.025	0.000	0.000	0.000	0.000
315	A	430	ILE	0	-0.020	-0.014	71.062	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	431	LYS	1	0.827	0.905	70.721	0.023	0.023	0.000	0.000	0.000	0.000
317	A	432	ARG	1	0.784	0.847	71.643	0.021	0.021	0.000	0.000	0.000	0.000
318	A	433	GLY	0	0.028	0.018	72.540	0.001	0.001	0.000	0.000	0.000	0.000
319	A	434	ASN	0	-0.033	-0.021	72.979	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	435	GLU	-1	-0.860	-0.928	75.604	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	436	ASP	-1	-0.866	-0.917	73.573	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	437	LEU	0	-0.015	-0.018	75.699	0.001	0.001	0.000	0.000	0.000	0.000
323	A	438	GLU	-1	-0.888	-0.955	75.857	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	439	LEU	0	-0.017	0.011	75.081	0.001	0.001	0.000	0.000	0.000	0.000
325	A	440	LYS	1	0.895	0.929	76.057	0.022	0.022	0.000	0.000	0.000	0.000
326	A	441	ILE	0	-0.015	-0.001	72.663	0.000	0.000	0.000	0.000	0.000	0.000
327	A	442	SER	0	-0.013	0.004	75.336	0.000	0.000	0.000	0.000	0.000	0.000
328	A	443	LEU	0	-0.032	-0.005	68.854	0.000	0.000	0.000	0.000	0.000	0.000
329	A	444	GLU	-1	-0.808	-0.908	69.724	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	445	GLU	-1	-0.900	-0.963	65.711	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	446	LYS	1	0.781	0.910	61.669	0.036	0.036	0.000	0.000	0.000	0.000
332	A	447	SER	0	0.026	0.000	63.014	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	448	SER	0	-0.061	-0.052	62.692	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	449	LEU	0	0.022	0.010	56.987	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	450	GLU	-1	-0.795	-0.896	57.221	-0.037	-0.037	0.000	0.000	0.000	0.000
336	A	451	HIS	0	-0.043	-0.032	55.416	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	452	HIS	0	-0.047	-0.021	48.826	0.003	0.003	0.000	0.000	0.000	0.000
338	A	453	HIS	0	0.003	-0.015	53.015	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	454	HIS	0	-0.002	0.016	47.619	0.001	0.001	0.000	0.000	0.000	0.000
340	A	455	HIS	1	0.930	0.974	44.926	0.046	0.046	0.000	0.000	0.000	0.000

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