FMO DATABASE

FMODB ID: 6NZZZ

Calculation Name: 5IBV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IBV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9IFX1

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	327
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4659949.210298
FMO2-HF: Nuclear repulsion	4537847.237689
FMO2-HF: Total energy	-122101.972609
FMO2-MP2: Total energy	-122459.145531

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:77:PRO)

Summations of interaction energy for fragment #1(A:77: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.
-8.685	-0.702	3.832	-4.233	-7.583	-0.011

Interaction energy analysis for fragmet #1(A:77:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.028

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	79	PRO	0	0.008	-0.015	3.805	-1.763	0.720	-0.018	-1.206	-1.258	0.007
4	A	80	ALA	0	-0.030	0.000	6.118	0.324	0.324	0.000	0.000	0.000	0.000
5	A	81	ILE	0	0.009	0.006	8.463	0.050	0.050	0.000	0.000	0.000	0.000
6	A	82	CYM	-1	-0.716	-0.732	10.234	-0.727	-0.727	0.000	0.000	0.000	0.000
7	A	83	GLN	0	0.014	0.016	12.310	0.082	0.082	0.000	0.000	0.000	0.000
8	A	84	THR	0	-0.019	-0.016	15.554	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	85	ALA	0	-0.002	0.005	18.104	0.027	0.027	0.000	0.000	0.000	0.000
10	A	86	THR	0	-0.046	-0.039	20.761	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	87	ALA	0	-0.010	0.016	23.984	0.012	0.012	0.000	0.000	0.000	0.000
12	A	88	THR	0	-0.005	-0.009	26.277	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	89	LEU	0	-0.048	-0.037	24.889	0.003	0.003	0.000	0.000	0.000	0.000
14	A	90	GLY	0	0.025	0.030	29.429	0.001	0.001	0.000	0.000	0.000	0.000
15	A	91	THR	0	-0.017	-0.023	33.111	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	92	ILE	0	-0.037	-0.008	32.100	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	93	GLY	0	0.011	-0.004	36.062	0.006	0.006	0.000	0.000	0.000	0.000
18	A	94	SER	0	-0.047	-0.041	39.528	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	95	ASN	0	-0.016	0.002	40.612	0.005	0.005	0.000	0.000	0.000	0.000
20	A	96	THR	0	-0.026	-0.021	42.964	0.005	0.005	0.000	0.000	0.000	0.000
21	A	97	THR	0	-0.075	-0.067	43.144	0.002	0.002	0.000	0.000	0.000	0.000
22	A	98	GLY	0	-0.016	0.009	44.703	0.003	0.003	0.000	0.000	0.000	0.000
23	A	99	ALA	0	-0.010	-0.016	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	100	THR	0	-0.043	-0.040	35.740	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	101	GLU	-1	-0.723	-0.818	38.079	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	102	ILE	0	-0.098	-0.051	30.226	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	103	GLU	-1	-0.804	-0.912	33.444	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	104	ALA	0	-0.015	-0.007	29.431	0.001	0.001	0.000	0.000	0.000	0.000
29	A	105	CYS	0	-0.033	-0.020	26.779	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	106	ILE	0	-0.040	-0.015	22.670	0.006	0.006	0.000	0.000	0.000	0.000
31	A	107	LEU	0	0.055	0.022	20.978	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	108	LEU	0	0.013	0.000	17.084	0.012	0.012	0.000	0.000	0.000	0.000
33	A	109	ASN	0	0.011	0.020	15.070	0.001	0.001	0.000	0.000	0.000	0.000
34	A	110	PRO	0	0.010	0.025	12.918	0.047	0.047	0.000	0.000	0.000	0.000
35	A	111	VAL	0	0.068	0.028	16.230	0.041	0.041	0.000	0.000	0.000	0.000
36	A	112	LEU	0	-0.041	-0.029	18.589	0.031	0.031	0.000	0.000	0.000	0.000
37	A	113	VAL	0	-0.013	0.018	19.401	0.020	0.020	0.000	0.000	0.000	0.000
38	A	114	LYS	1	0.968	0.991	21.943	0.156	0.156	0.000	0.000	0.000	0.000
39	A	115	ASP	-1	-0.880	-0.935	24.709	-0.123	-0.123	0.000	0.000	0.000	0.000
40	A	116	ALA	0	0.038	0.006	26.314	0.010	0.010	0.000	0.000	0.000	0.000
41	A	117	THR	0	0.032	0.019	29.680	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	118	GLY	0	-0.003	-0.003	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	119	SER	0	-0.051	-0.059	25.743	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	120	THR	0	0.061	0.035	25.736	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	121	GLN	0	0.038	0.020	23.086	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	122	PHE	0	0.004	-0.012	21.074	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	123	GLY	0	0.065	0.049	21.158	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	124	PRO	0	-0.023	-0.027	19.527	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	125	VAL	0	-0.023	0.009	15.977	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	126	GLN	0	0.034	0.013	16.533	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	127	ALA	0	-0.009	0.006	18.038	0.001	0.001	0.000	0.000	0.000	0.000
52	A	128	LEU	0	0.013	-0.001	13.406	0.011	0.011	0.000	0.000	0.000	0.000
53	A	129	GLY	0	-0.004	-0.009	13.444	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	130	ALA	0	0.005	0.013	14.510	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	131	GLN	0	-0.018	-0.003	14.780	0.030	0.030	0.000	0.000	0.000	0.000
56	A	132	TYR	0	-0.039	-0.012	8.679	0.038	0.038	0.000	0.000	0.000	0.000
57	A	133	SER	0	0.022	0.005	8.757	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	134	MET	0	-0.046	-0.015	2.475	-0.646	-0.096	0.409	-0.173	-0.788	0.000
59	A	135	TRP	0	-0.005	-0.012	7.435	0.042	0.042	0.000	0.000	0.000	0.000
60	A	136	LYS	1	0.905	0.959	4.410	3.115	3.226	-0.001	-0.011	-0.098	0.000
61	A	137	LEU	0	0.016	0.026	9.170	0.130	0.130	0.000	0.000	0.000	0.000
62	A	138	LYS	1	0.772	0.802	10.774	0.453	0.453	0.000	0.000	0.000	0.000
63	A	139	TYR	0	-0.023	-0.017	12.875	0.026	0.026	0.000	0.000	0.000	0.000
64	A	140	LEU	0	0.006	0.021	16.404	0.000	0.000	0.000	0.000	0.000	0.000
65	A	141	ASN	0	-0.021	-0.009	19.186	0.003	0.003	0.000	0.000	0.000	0.000
66	A	142	VAL	0	0.035	0.025	22.880	0.005	0.005	0.000	0.000	0.000	0.000
67	A	143	ARG	1	0.853	0.917	25.594	0.156	0.156	0.000	0.000	0.000	0.000
68	A	144	LEU	0	-0.018	-0.003	28.997	0.003	0.003	0.000	0.000	0.000	0.000
69	A	145	THR	0	-0.026	-0.023	32.291	0.004	0.004	0.000	0.000	0.000	0.000
70	A	146	SER	0	0.027	0.014	35.346	0.001	0.001	0.000	0.000	0.000	0.000
71	A	147	MET	0	-0.055	-0.023	37.474	0.003	0.003	0.000	0.000	0.000	0.000
72	A	148	VAL	0	0.007	0.007	40.850	0.005	0.005	0.000	0.000	0.000	0.000
73	A	149	GLY	0	0.042	0.022	43.426	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	150	ALA	0	0.051	0.006	44.704	0.000	0.000	0.000	0.000	0.000	0.000
75	A	151	SER	0	-0.028	-0.005	46.326	0.000	0.000	0.000	0.000	0.000	0.000
76	A	152	ALA	0	0.002	0.013	47.956	0.002	0.002	0.000	0.000	0.000	0.000
77	A	153	VAL	0	0.006	0.008	44.716	0.001	0.001	0.000	0.000	0.000	0.000
78	A	154	ASN	0	-0.032	-0.024	46.652	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	155	GLY	0	0.069	0.040	46.064	0.001	0.001	0.000	0.000	0.000	0.000
80	A	156	THR	0	-0.043	-0.006	40.198	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	157	VAL	0	-0.051	-0.029	36.785	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	158	VAL	0	0.010	0.007	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	159	ARG	1	0.825	0.887	30.854	0.148	0.148	0.000	0.000	0.000	0.000
84	A	160	ILE	0	-0.019	-0.009	26.621	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	161	SER	0	-0.015	-0.021	26.160	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	162	LEU	0	0.031	0.017	18.411	0.001	0.001	0.000	0.000	0.000	0.000
87	A	163	ASN	0	-0.087	-0.050	22.759	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	164	PRO	0	0.042	0.001	18.048	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	165	THR	0	0.023	-0.007	17.788	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	166	SER	0	-0.028	0.013	19.403	0.020	0.020	0.000	0.000	0.000	0.000
91	A	167	THR	0	0.020	0.014	21.996	0.007	0.007	0.000	0.000	0.000	0.000
92	A	168	PRO	0	-0.010	0.012	24.440	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	169	SER	0	0.009	-0.001	28.149	0.002	0.002	0.000	0.000	0.000	0.000
94	A	170	SER	0	0.024	0.004	29.854	0.005	0.005	0.000	0.000	0.000	0.000
95	A	171	THR	0	0.021	0.001	31.479	0.005	0.005	0.000	0.000	0.000	0.000
96	A	172	SER	0	-0.003	0.005	33.732	0.003	0.003	0.000	0.000	0.000	0.000
97	A	173	TRP	0	0.060	0.028	33.405	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	174	SER	0	0.052	0.012	33.748	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	175	GLY	0	0.010	0.006	31.337	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	176	LEU	0	-0.068	-0.039	29.237	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	177	GLY	0	0.003	0.000	29.200	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	178	ALA	0	-0.017	-0.001	28.190	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	179	ARG	1	0.831	0.926	24.722	0.219	0.219	0.000	0.000	0.000	0.000
104	A	180	LYS	1	0.879	0.932	20.264	0.342	0.342	0.000	0.000	0.000	0.000
105	A	181	HIS	0	-0.062	-0.054	24.495	0.005	0.005	0.000	0.000	0.000	0.000
106	A	182	LEU	0	-0.008	0.002	27.261	0.001	0.001	0.000	0.000	0.000	0.000
107	A	183	ASP	-1	-0.752	-0.829	29.717	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	184	VAL	0	-0.039	-0.021	33.450	0.002	0.002	0.000	0.000	0.000	0.000
109	A	185	THR	0	-0.011	-0.016	35.600	0.002	0.002	0.000	0.000	0.000	0.000
110	A	186	VAL	0	0.052	0.022	39.380	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	187	GLY	0	0.012	0.013	41.135	0.003	0.003	0.000	0.000	0.000	0.000
112	A	188	LYS	1	0.900	0.963	38.311	0.098	0.098	0.000	0.000	0.000	0.000
113	A	189	ASN	0	0.044	0.021	35.430	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	190	ALA	0	-0.010	-0.005	32.004	0.000	0.000	0.000	0.000	0.000	0.000
115	A	191	VAL	0	-0.015	-0.015	26.402	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	192	PHE	0	0.010	0.013	23.961	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	193	LYS	1	0.946	0.972	22.801	0.206	0.206	0.000	0.000	0.000	0.000
118	A	194	LEU	0	0.015	0.018	18.775	0.002	0.002	0.000	0.000	0.000	0.000
119	A	195	LYS	1	0.927	0.964	14.962	0.459	0.459	0.000	0.000	0.000	0.000
120	A	196	PRO	0	0.086	0.024	11.693	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	197	SER	0	-0.013	-0.013	12.524	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	198	ASP	-1	-0.843	-0.900	13.655	-0.394	-0.394	0.000	0.000	0.000	0.000
123	A	199	LEU	0	-0.027	-0.020	13.461	0.034	0.034	0.000	0.000	0.000	0.000
124	A	200	GLY	0	-0.033	0.004	10.172	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	201	GLY	0	0.028	-0.002	9.006	0.150	0.150	0.000	0.000	0.000	0.000
126	A	202	PRO	0	-0.013	-0.020	8.825	-0.178	-0.178	0.000	0.000	0.000	0.000
127	A	203	ARG	1	0.830	0.902	4.985	0.841	0.841	0.000	0.000	0.000	0.000
128	A	204	ASP	-1	-0.898	-0.950	2.800	-7.792	-5.494	0.761	-1.377	-1.682	-0.014
129	A	205	GLY	0	0.036	0.011	3.879	-1.208	-1.002	0.002	-0.091	-0.118	0.000
130	A	206	TRP	0	-0.094	-0.033	2.257	-1.125	0.784	2.182	-1.151	-2.940	-0.004
131	A	207	TRP	0	-0.017	0.007	6.552	0.186	0.186	0.000	0.000	0.000	0.000
132	A	208	LEU	0	0.022	0.006	8.221	-0.115	-0.115	0.000	0.000	0.000	0.000
133	A	209	THR	0	-0.020	-0.024	10.396	0.004	0.004	0.000	0.000	0.000	0.000
134	A	210	ASN	0	-0.011	-0.011	12.779	0.057	0.057	0.000	0.000	0.000	0.000
135	A	211	THR	0	-0.029	-0.035	15.528	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	212	ASN	0	-0.037	-0.017	18.161	0.022	0.022	0.000	0.000	0.000	0.000
137	A	213	ASP	-1	-0.864	-0.909	14.327	-0.244	-0.244	0.000	0.000	0.000	0.000
138	A	214	ASN	0	0.031	0.002	16.253	0.019	0.019	0.000	0.000	0.000	0.000
139	A	215	ALA	0	0.028	0.001	15.968	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	216	SER	0	-0.071	-0.046	15.336	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	217	ASP	-1	-0.802	-0.868	11.553	-0.581	-0.581	0.000	0.000	0.000	0.000
142	A	218	THR	0	-0.039	-0.008	11.832	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	219	LEU	0	-0.001	-0.002	14.221	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	220	GLY	0	0.053	0.035	14.947	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	221	PRO	0	-0.015	-0.001	15.043	0.065	0.065	0.000	0.000	0.000	0.000
146	A	222	SER	0	0.013	-0.023	18.076	0.020	0.020	0.000	0.000	0.000	0.000
147	A	223	ILE	0	-0.053	-0.009	21.400	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	224	GLU	-1	-0.751	-0.847	23.940	-0.192	-0.192	0.000	0.000	0.000	0.000
149	A	225	ILE	0	-0.006	-0.005	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	226	HIS	1	0.859	0.919	30.342	0.166	0.166	0.000	0.000	0.000	0.000
151	A	227	THR	0	0.040	0.032	33.907	0.000	0.000	0.000	0.000	0.000	0.000
152	A	228	LEU	0	0.002	-0.005	37.399	0.000	0.000	0.000	0.000	0.000	0.000
153	A	229	GLY	0	0.052	0.035	39.851	0.001	0.001	0.000	0.000	0.000	0.000
154	A	230	GLN	0	0.003	-0.009	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	231	THR	0	-0.013	0.006	43.929	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	232	MET	0	0.008	0.009	46.113	0.003	0.003	0.000	0.000	0.000	0.000
157	A	233	SER	0	-0.030	-0.029	49.031	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	234	SER	0	-0.010	-0.024	50.470	0.000	0.000	0.000	0.000	0.000	0.000
159	A	235	TYR	0	-0.051	-0.018	52.258	0.001	0.001	0.000	0.000	0.000	0.000
160	A	236	GLN	0	0.042	0.006	55.844	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	237	ASN	0	-0.019	0.005	53.777	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	238	THR	0	0.019	0.019	53.781	0.000	0.000	0.000	0.000	0.000	0.000
163	A	239	GLN	0	0.013	0.006	46.945	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	240	PHE	0	0.015	0.005	44.541	0.002	0.002	0.000	0.000	0.000	0.000
165	A	241	THR	0	-0.001	0.006	46.479	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	242	GLY	0	0.038	0.012	44.359	0.003	0.003	0.000	0.000	0.000	0.000
167	A	243	GLY	0	-0.033	-0.007	40.527	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	244	LEU	0	0.010	-0.004	39.071	0.003	0.003	0.000	0.000	0.000	0.000
169	A	245	PHE	0	-0.012	-0.012	34.992	0.000	0.000	0.000	0.000	0.000	0.000
170	A	246	LEU	0	0.009	0.008	33.337	0.000	0.000	0.000	0.000	0.000	0.000
171	A	247	VAL	0	0.014	-0.002	28.264	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	248	GLU	-1	-0.814	-0.883	26.393	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	249	LEU	0	-0.024	0.000	20.658	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	250	SER	0	0.023	-0.006	22.279	0.004	0.004	0.000	0.000	0.000	0.000
175	A	251	SER	0	-0.062	-0.058	16.973	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	252	ALA	0	0.009	0.001	14.958	0.042	0.042	0.000	0.000	0.000	0.000
177	A	253	TRP	0	0.012	0.017	12.510	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	254	CYS	0	-0.077	-0.097	7.928	0.063	0.063	0.000	0.000	0.000	0.000
179	A	255	PHE	0	0.051	0.016	7.980	-0.148	-0.148	0.000	0.000	0.000	0.000
180	A	256	THR	0	0.004	-0.012	2.576	-0.308	0.118	0.497	-0.224	-0.699	0.000
181	A	257	GLY	0	0.021	0.026	5.980	-0.125	-0.125	0.000	0.000	0.000	0.000
182	A	258	TYR	0	0.017	0.006	6.831	-0.137	-0.137	0.000	0.000	0.000	0.000
183	A	259	ALA	0	-0.021	-0.008	10.593	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	260	ALA	0	-0.003	0.005	13.205	0.034	0.034	0.000	0.000	0.000	0.000
185	A	261	ASN	0	-0.003	-0.011	15.228	0.013	0.013	0.000	0.000	0.000	0.000
186	A	262	PRO	0	-0.001	0.000	16.973	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	263	ASN	0	0.027	0.001	18.012	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	264	LEU	0	-0.077	-0.048	20.406	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	265	VAL	0	0.031	0.032	20.713	0.000	0.000	0.000	0.000	0.000	0.000
190	A	266	ASN	0	-0.040	-0.014	22.919	0.007	0.007	0.000	0.000	0.000	0.000
191	A	267	LEU	0	0.007	0.023	21.723	0.006	0.006	0.000	0.000	0.000	0.000
192	A	268	VAL	0	0.017	0.002	25.600	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	269	LYS	1	0.796	0.888	22.528	0.169	0.169	0.000	0.000	0.000	0.000
194	A	270	SER	0	-0.002	0.006	29.162	0.009	0.009	0.000	0.000	0.000	0.000
195	A	271	THR	0	-0.040	-0.028	32.728	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	272	ASP	-1	-0.821	-0.912	35.413	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	273	LYS	1	1.005	1.000	38.741	0.072	0.072	0.000	0.000	0.000	0.000
198	A	274	SER	0	-0.053	-0.030	40.910	0.001	0.001	0.000	0.000	0.000	0.000
199	A	275	VAL	0	0.020	0.036	40.488	0.003	0.003	0.000	0.000	0.000	0.000
200	A	276	ASN	0	0.024	0.013	43.820	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	277	VAL	0	0.042	0.020	40.358	0.001	0.001	0.000	0.000	0.000	0.000
202	A	278	THR	0	-0.031	-0.019	43.632	0.001	0.001	0.000	0.000	0.000	0.000
203	A	279	PHE	0	0.031	0.005	38.258	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	280	GLU	-1	-0.856	-0.901	43.029	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	281	GLY	0	0.064	0.003	42.644	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	282	SER	0	-0.005	-0.016	43.996	0.004	0.004	0.000	0.000	0.000	0.000
207	A	283	ALA	0	0.039	0.034	44.023	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	284	GLY	0	0.015	0.015	42.032	0.003	0.003	0.000	0.000	0.000	0.000
209	A	285	THR	0	-0.071	-0.038	41.551	0.000	0.000	0.000	0.000	0.000	0.000
210	A	286	PRO	0	0.023	-0.010	37.409	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	287	LEU	0	-0.024	-0.007	36.879	0.004	0.004	0.000	0.000	0.000	0.000
212	A	288	ILE	0	-0.013	-0.002	37.953	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	289	MET	0	-0.042	-0.013	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	290	ASN	0	-0.056	-0.050	40.043	0.000	0.000	0.000	0.000	0.000	0.000
215	A	291	VAL	0	0.027	-0.003	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	292	PRO	0	-0.005	-0.006	42.610	0.003	0.003	0.000	0.000	0.000	0.000
217	A	293	GLU	-1	-0.828	-0.896	43.954	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	294	HIS	0	-0.018	-0.014	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	295	SER	0	-0.057	-0.014	41.994	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	296	HIS	0	0.074	0.027	36.195	0.004	0.004	0.000	0.000	0.000	0.000
221	A	297	PHE	0	-0.012	-0.002	33.702	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	298	ALA	0	-0.009	-0.001	37.291	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	299	ARG	1	0.870	0.917	38.115	0.063	0.063	0.000	0.000	0.000	0.000
224	A	300	THR	0	-0.024	-0.024	33.633	0.000	0.000	0.000	0.000	0.000	0.000
225	A	301	ALA	0	-0.003	-0.004	34.154	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	302	VAL	0	-0.003	0.008	35.041	0.000	0.000	0.000	0.000	0.000	0.000
227	A	303	GLU	-1	-0.842	-0.897	36.102	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	304	HIS	0	-0.062	-0.032	31.266	0.001	0.001	0.000	0.000	0.000	0.000
229	A	305	SER	0	-0.095	-0.065	31.348	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	306	SER	0	-0.007	-0.004	29.420	0.009	0.009	0.000	0.000	0.000	0.000
231	A	307	LEU	0	0.073	0.031	31.615	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	308	SER	0	-0.057	-0.011	30.481	0.006	0.006	0.000	0.000	0.000	0.000
233	A	309	THR	0	-0.062	-0.037	32.299	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	310	SER	0	0.020	0.006	30.843	0.000	0.000	0.000	0.000	0.000	0.000
235	A	311	LEU	0	0.022	0.002	33.228	0.001	0.001	0.000	0.000	0.000	0.000
236	A	312	SER	0	-0.015	-0.004	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	313	ARG	1	0.882	0.954	35.568	0.079	0.079	0.000	0.000	0.000	0.000
238	A	314	ALA	0	0.083	0.024	37.656	0.002	0.002	0.000	0.000	0.000	0.000
239	A	315	GLY	0	-0.026	0.006	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	316	GLY	0	0.022	0.019	40.322	0.001	0.001	0.000	0.000	0.000	0.000
241	A	317	GLU	-1	-0.805	-0.869	39.849	-0.061	-0.061	0.000	0.000	0.000	0.000
242	A	318	SER	0	0.060	0.021	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	319	SER	0	-0.049	-0.024	33.207	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	320	SER	0	0.022	-0.002	32.159	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	321	ASP	-1	-0.810	-0.900	27.678	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	322	THR	0	-0.015	-0.003	27.274	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	323	VAL	0	-0.051	-0.012	25.850	0.004	0.004	0.000	0.000	0.000	0.000
248	A	324	TRP	0	0.009	-0.003	27.443	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	325	GLN	0	-0.024	-0.007	26.348	0.006	0.006	0.000	0.000	0.000	0.000
250	A	326	VAL	0	0.004	-0.005	28.463	0.006	0.006	0.000	0.000	0.000	0.000
251	A	327	LEU	0	0.018	0.004	29.956	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	328	ASN	0	-0.020	-0.034	32.561	0.009	0.009	0.000	0.000	0.000	0.000
253	A	329	THR	0	0.028	0.018	34.672	0.000	0.000	0.000	0.000	0.000	0.000
254	A	330	ALA	0	-0.055	0.003	37.355	0.004	0.004	0.000	0.000	0.000	0.000
255	A	331	VAL	0	0.031	0.010	41.033	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	332	SER	0	0.078	0.014	42.303	0.002	0.002	0.000	0.000	0.000	0.000
257	A	333	ALA	0	-0.042	-0.022	44.167	0.002	0.002	0.000	0.000	0.000	0.000
258	A	334	ALA	0	-0.028	0.002	45.290	0.003	0.003	0.000	0.000	0.000	0.000
259	A	335	GLH	0	0.008	0.014	43.915	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	336	LEU	0	-0.038	0.001	40.295	0.003	0.003	0.000	0.000	0.000	0.000
261	A	337	VAL	0	-0.005	-0.002	43.400	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	338	THR	0	-0.001	-0.012	39.895	0.000	0.000	0.000	0.000	0.000	0.000
263	A	339	PRO	0	-0.018	-0.003	42.483	0.001	0.001	0.000	0.000	0.000	0.000
264	A	340	PRO	0	-0.022	0.031	42.221	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	341	PRO	0	0.041	0.010	38.321	0.002	0.002	0.000	0.000	0.000	0.000
266	A	342	PHE	0	0.053	0.000	35.549	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	343	ASN	0	0.058	0.037	38.618	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	344	TRP	0	0.037	0.002	31.390	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	345	LEU	0	0.006	0.014	31.872	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	346	VAL	0	0.013	0.001	34.981	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	347	LYS	1	0.895	0.951	37.471	0.095	0.095	0.000	0.000	0.000	0.000
272	A	348	GLY	0	-0.012	-0.004	34.010	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	349	GLY	0	0.025	0.015	33.591	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	350	TRP	0	-0.022	-0.015	24.933	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	351	TRP	0	-0.045	-0.020	30.136	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	352	PHE	0	0.032	0.013	24.189	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	353	VAL	0	-0.005	-0.010	29.649	0.008	0.008	0.000	0.000	0.000	0.000
278	A	354	LYS	1	0.884	0.955	28.294	0.105	0.105	0.000	0.000	0.000	0.000
279	A	355	LEU	0	-0.021	0.001	32.529	0.004	0.004	0.000	0.000	0.000	0.000
280	A	356	ILE	0	-0.033	-0.023	35.670	0.000	0.000	0.000	0.000	0.000	0.000
281	A	357	ALA	0	-0.015	0.002	38.263	0.002	0.002	0.000	0.000	0.000	0.000
282	A	358	GLY	0	0.033	-0.006	40.104	0.001	0.001	0.000	0.000	0.000	0.000
283	A	359	ARG	1	0.876	0.895	43.700	0.037	0.037	0.000	0.000	0.000	0.000
284	A	360	ALA	0	-0.115	-0.023	44.739	0.002	0.002	0.000	0.000	0.000	0.000
285	A	361	ARG	0	0.064	0.089	46.450	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	362	THR	0	0.059	-0.014	47.236	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	363	GLY	0	0.047	0.000	49.977	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	364	ALA	0	-0.048	0.005	44.877	0.001	0.001	0.000	0.000	0.000	0.000
289	A	365	ARG	1	0.936	0.966	40.918	0.055	0.055	0.000	0.000	0.000	0.000
290	A	366	ARG	1	0.904	0.919	41.038	0.059	0.059	0.000	0.000	0.000	0.000
291	A	367	PHE	0	0.037	0.023	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	368	TYR	0	-0.004	-0.005	34.785	0.000	0.000	0.000	0.000	0.000	0.000
293	A	369	VAL	0	0.015	0.004	33.794	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	370	TYR	0	-0.014	-0.007	29.248	0.003	0.003	0.000	0.000	0.000	0.000
295	A	371	LEU	0	-0.007	-0.004	29.772	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	372	SER	0	-0.021	-0.051	24.560	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	373	TYR	0	0.047	0.007	20.110	0.017	0.017	0.000	0.000	0.000	0.000
298	A	374	GLN	0	0.093	0.048	20.145	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	375	ASP	-1	-0.843	-0.880	23.018	-0.151	-0.151	0.000	0.000	0.000	0.000
300	A	376	ALA	0	-0.034	-0.026	26.261	0.014	0.014	0.000	0.000	0.000	0.000
301	A	377	LEU	0	-0.014	0.000	20.592	0.014	0.014	0.000	0.000	0.000	0.000
302	A	378	SER	0	-0.025	-0.014	24.673	0.009	0.009	0.000	0.000	0.000	0.000
303	A	379	ASN	0	-0.028	-0.004	26.607	0.005	0.005	0.000	0.000	0.000	0.000
304	A	380	LYS	1	0.861	0.918	29.102	0.115	0.115	0.000	0.000	0.000	0.000
305	A	381	PRO	0	0.013	0.006	31.005	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	382	ALA	0	0.009	0.008	33.366	0.001	0.001	0.000	0.000	0.000	0.000
307	A	383	LEU	0	-0.035	-0.015	34.847	0.007	0.007	0.000	0.000	0.000	0.000
308	A	384	CYS	0	-0.041	0.001	37.959	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	385	THR	0	0.028	-0.004	41.049	0.002	0.002	0.000	0.000	0.000	0.000
310	A	386	GLY	0	0.010	-0.003	43.409	0.004	0.004	0.000	0.000	0.000	0.000
311	A	387	GLY	0	0.015	0.013	45.466	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	388	VAL	0	-0.024	-0.006	46.583	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	389	PRO	0	0.007	0.011	47.022	0.003	0.003	0.000	0.000	0.000	0.000
314	A	399	ARG	1	0.869	0.931	44.530	0.068	0.068	0.000	0.000	0.000	0.000
315	A	400	THR	0	-0.026	-0.022	40.178	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	401	THR	0	-0.003	-0.016	37.855	0.004	0.004	0.000	0.000	0.000	0.000
317	A	402	LEU	0	-0.003	0.004	35.900	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	403	GLN	0	-0.007	-0.006	31.773	0.005	0.005	0.000	0.000	0.000	0.000
319	A	404	PHE	0	0.032	0.003	30.791	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	405	THR	0	0.007	0.000	24.548	0.002	0.002	0.000	0.000	0.000	0.000
321	A	406	GLN	0	0.025	0.024	26.673	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	407	MET	0	-0.028	-0.010	21.762	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	408	ASN	0	-0.001	0.006	22.178	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	409	GLN	0	0.098	0.039	23.223	0.010	0.010	0.000	0.000	0.000	0.000
325	A	410	PRO	0	-0.033	-0.021	23.669	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	411	SER	0	-0.016	-0.007	24.314	0.014	0.014	0.000	0.000	0.000	0.000
327	A	412	LEU	0	0.031	0.046	18.718	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:77:PRO)