FMO DATABASE

FMODB ID: Z677N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4672326.430196
FMO2-HF: Nuclear repulsion	4550223.342229
FMO2-HF: Total energy	-122103.087967
FMO2-MP2: Total energy	-122460.364585

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.
-8.431	-0.927	5.189	-4.63	-8.062	-0.02

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 : 0.076 / q_NPA : 0.037

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	0.012	-0.004	3.869	-1.497	0.696	-0.012	-1.079	-1.101	0.006
4	A	80	ALA	0	-0.030	-0.002	6.338	0.342	0.342	0.000	0.000	0.000	0.000
5	A	81	ILE	0	0.002	0.006	8.754	0.071	0.071	0.000	0.000	0.000	0.000
6	A	82	CYM	-1	-0.653	-0.706	10.253	-0.860	-0.860	0.000	0.000	0.000	0.000
7	A	83	GLN	0	-0.007	-0.001	12.450	0.086	0.086	0.000	0.000	0.000	0.000
8	A	84	THR	0	-0.014	-0.011	15.531	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	85	ALA	0	0.004	0.014	18.107	0.032	0.032	0.000	0.000	0.000	0.000
10	A	86	THR	0	-0.045	-0.043	20.667	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	87	ALA	0	-0.012	0.013	23.852	0.015	0.015	0.000	0.000	0.000	0.000
12	A	88	THR	0	0.004	0.002	26.326	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	89	LEU	0	-0.049	-0.039	24.944	0.002	0.002	0.000	0.000	0.000	0.000
14	A	90	GLY	0	0.014	0.015	29.306	0.003	0.003	0.000	0.000	0.000	0.000
15	A	91	THR	0	-0.040	-0.029	32.970	0.000	0.000	0.000	0.000	0.000	0.000
16	A	92	ILE	0	-0.019	0.003	32.080	0.000	0.000	0.000	0.000	0.000	0.000
17	A	93	GLY	0	0.035	0.005	36.021	0.005	0.005	0.000	0.000	0.000	0.000
18	A	94	SER	0	-0.030	-0.017	39.562	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	95	ASN	0	0.018	0.013	40.410	0.007	0.007	0.000	0.000	0.000	0.000
20	A	96	THR	0	-0.019	-0.009	42.540	0.005	0.005	0.000	0.000	0.000	0.000
21	A	97	THR	0	-0.049	-0.054	43.376	0.003	0.003	0.000	0.000	0.000	0.000
22	A	98	GLY	0	-0.004	0.006	44.875	0.003	0.003	0.000	0.000	0.000	0.000
23	A	99	ALA	0	0.005	0.003	42.402	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	100	THR	0	-0.037	-0.041	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	101	GLU	-1	-0.724	-0.816	38.076	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	102	ILE	0	-0.075	-0.048	30.491	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	103	GLU	-1	-0.816	-0.896	33.428	-0.110	-0.110	0.000	0.000	0.000	0.000
28	A	104	ALA	0	-0.011	-0.009	29.112	0.000	0.000	0.000	0.000	0.000	0.000
29	A	105	CYS	0	-0.032	-0.014	26.387	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	106	ILE	0	-0.038	-0.003	22.658	0.007	0.007	0.000	0.000	0.000	0.000
31	A	107	LEU	0	0.062	0.019	20.916	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	108	LEU	0	-0.001	-0.007	17.088	0.011	0.011	0.000	0.000	0.000	0.000
33	A	109	ASN	0	0.027	0.019	15.072	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	110	PRO	0	-0.016	-0.001	12.854	0.043	0.043	0.000	0.000	0.000	0.000
35	A	111	VAL	0	0.056	0.022	16.105	0.038	0.038	0.000	0.000	0.000	0.000
36	A	112	LEU	0	-0.028	-0.008	18.727	0.031	0.031	0.000	0.000	0.000	0.000
37	A	113	VAL	0	-0.009	0.020	19.280	0.017	0.017	0.000	0.000	0.000	0.000
38	A	114	LYS	1	0.935	0.952	21.808	0.164	0.164	0.000	0.000	0.000	0.000
39	A	115	ASP	-1	-0.859	-0.921	24.738	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	116	ALA	0	0.034	0.004	26.133	0.008	0.008	0.000	0.000	0.000	0.000
41	A	117	THR	0	0.035	0.010	29.628	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	118	GLY	0	-0.019	-0.005	30.836	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	119	SER	0	-0.003	-0.021	25.745	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	120	THR	0	0.051	0.037	25.439	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	121	GLN	0	0.015	0.012	22.949	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	122	PHE	0	0.000	-0.020	20.836	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	123	GLY	0	0.072	0.053	21.010	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	124	PRO	0	-0.032	-0.027	19.708	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	125	VAL	0	-0.024	0.008	15.916	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	126	GLN	0	0.044	0.018	16.530	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	127	ALA	0	-0.023	-0.008	18.212	0.006	0.006	0.000	0.000	0.000	0.000
52	A	128	LEU	0	-0.006	-0.002	13.546	0.017	0.017	0.000	0.000	0.000	0.000
53	A	129	GLY	0	0.027	0.004	13.709	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	130	ALA	0	-0.005	0.024	14.760	0.000	0.000	0.000	0.000	0.000	0.000
55	A	131	GLN	0	-0.031	-0.020	14.751	0.041	0.041	0.000	0.000	0.000	0.000
56	A	132	TYR	0	-0.027	-0.011	8.727	0.055	0.055	0.000	0.000	0.000	0.000
57	A	133	SER	0	-0.011	-0.020	8.911	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	134	MET	0	-0.064	-0.020	2.800	-0.580	-0.063	0.127	-0.111	-0.534	0.000
59	A	135	TRP	0	0.000	-0.009	7.622	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	136	LYS	1	0.836	0.921	4.288	3.602	3.728	-0.001	-0.016	-0.109	0.000
61	A	137	LEU	0	0.017	0.019	9.203	0.127	0.127	0.000	0.000	0.000	0.000
62	A	138	LYS	1	0.750	0.792	11.460	0.546	0.546	0.000	0.000	0.000	0.000
63	A	139	TYR	0	-0.009	-0.008	12.883	0.017	0.017	0.000	0.000	0.000	0.000
64	A	140	LEU	0	0.010	0.024	16.403	0.004	0.004	0.000	0.000	0.000	0.000
65	A	141	ASN	0	-0.046	-0.023	19.110	0.011	0.011	0.000	0.000	0.000	0.000
66	A	142	VAL	0	0.022	0.006	22.892	0.001	0.001	0.000	0.000	0.000	0.000
67	A	143	ARG	1	0.821	0.902	25.704	0.178	0.178	0.000	0.000	0.000	0.000
68	A	144	LEU	0	0.003	0.010	29.235	0.002	0.002	0.000	0.000	0.000	0.000
69	A	145	THR	0	-0.013	-0.019	32.524	0.002	0.002	0.000	0.000	0.000	0.000
70	A	146	SER	0	0.019	-0.005	35.625	0.001	0.001	0.000	0.000	0.000	0.000
71	A	147	MET	0	-0.081	-0.032	37.994	0.003	0.003	0.000	0.000	0.000	0.000
72	A	148	VAL	0	0.025	0.026	41.211	0.005	0.005	0.000	0.000	0.000	0.000
73	A	149	GLY	0	0.051	0.033	43.289	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	150	ALA	0	0.049	0.010	44.730	0.002	0.002	0.000	0.000	0.000	0.000
75	A	151	SER	0	-0.028	-0.001	46.418	0.001	0.001	0.000	0.000	0.000	0.000
76	A	152	ALA	0	0.011	0.006	48.645	0.003	0.003	0.000	0.000	0.000	0.000
77	A	153	VAL	0	-0.029	-0.010	44.894	0.002	0.002	0.000	0.000	0.000	0.000
78	A	154	ASN	0	0.009	-0.006	46.845	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	155	GLY	0	0.023	0.014	46.278	0.000	0.000	0.000	0.000	0.000	0.000
80	A	156	THR	0	-0.058	-0.022	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	157	VAL	0	-0.046	-0.028	36.925	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	158	VAL	0	-0.003	-0.004	33.711	0.000	0.000	0.000	0.000	0.000	0.000
83	A	159	ARG	1	0.805	0.880	30.864	0.155	0.155	0.000	0.000	0.000	0.000
84	A	160	ILE	0	0.007	0.009	26.613	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	161	SER	0	-0.019	-0.028	26.398	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	162	LEU	0	0.008	0.008	18.672	0.001	0.001	0.000	0.000	0.000	0.000
87	A	163	ASN	0	-0.087	-0.065	22.258	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	164	PRO	0	0.015	-0.020	17.661	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	165	THR	0	0.025	0.020	17.074	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	166	SER	0	0.000	0.009	18.948	0.019	0.019	0.000	0.000	0.000	0.000
91	A	167	THR	0	-0.020	-0.022	21.557	0.022	0.022	0.000	0.000	0.000	0.000
92	A	168	PRO	0	0.005	0.026	24.062	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	169	SER	0	0.010	-0.005	27.742	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	170	SER	0	0.033	0.019	29.883	0.003	0.003	0.000	0.000	0.000	0.000
95	A	171	THR	0	0.006	-0.002	30.729	0.005	0.005	0.000	0.000	0.000	0.000
96	A	172	SER	0	0.055	0.031	33.502	0.001	0.001	0.000	0.000	0.000	0.000
97	A	173	TRP	0	0.065	0.025	33.235	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	174	SER	0	0.023	0.006	33.624	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	175	GLY	0	0.009	0.004	30.895	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	176	LEU	0	-0.090	-0.058	29.126	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	177	GLY	0	0.021	0.003	29.222	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	178	ALA	0	-0.021	-0.001	28.396	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	179	ARG	1	0.837	0.929	24.595	0.217	0.217	0.000	0.000	0.000	0.000
104	A	180	LYS	1	0.861	0.930	19.861	0.380	0.380	0.000	0.000	0.000	0.000
105	A	181	HIS	0	-0.053	-0.041	24.416	0.001	0.001	0.000	0.000	0.000	0.000
106	A	182	LEU	0	-0.012	-0.004	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	183	ASP	-1	-0.756	-0.830	29.674	-0.153	-0.153	0.000	0.000	0.000	0.000
108	A	184	VAL	0	-0.046	-0.025	33.401	0.001	0.001	0.000	0.000	0.000	0.000
109	A	185	THR	0	0.034	0.009	35.805	0.003	0.003	0.000	0.000	0.000	0.000
110	A	186	VAL	0	0.030	0.020	39.464	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	187	GLY	0	-0.003	0.004	41.272	0.004	0.004	0.000	0.000	0.000	0.000
112	A	188	LYS	1	0.888	0.940	38.359	0.108	0.108	0.000	0.000	0.000	0.000
113	A	189	ASN	0	0.038	0.018	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	190	ALA	0	0.000	0.002	31.950	0.000	0.000	0.000	0.000	0.000	0.000
115	A	191	VAL	0	-0.009	-0.020	26.461	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	192	PHE	0	0.012	0.027	23.758	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	193	LYS	1	0.942	0.960	22.627	0.243	0.243	0.000	0.000	0.000	0.000
118	A	194	LEU	0	0.002	0.015	18.582	0.005	0.005	0.000	0.000	0.000	0.000
119	A	195	LYS	1	0.934	0.963	15.348	0.528	0.528	0.000	0.000	0.000	0.000
120	A	196	PRO	0	0.080	0.024	11.225	0.004	0.004	0.000	0.000	0.000	0.000
121	A	197	SER	0	-0.013	-0.009	12.137	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	198	ASP	-1	-0.833	-0.896	13.347	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	199	LEU	0	-0.040	-0.025	13.404	0.053	0.053	0.000	0.000	0.000	0.000
124	A	200	GLY	0	-0.002	0.015	10.018	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	201	GLY	0	0.017	-0.001	9.176	0.164	0.164	0.000	0.000	0.000	0.000
126	A	202	PRO	0	-0.001	-0.011	8.626	-0.223	-0.223	0.000	0.000	0.000	0.000
127	A	203	ARG	1	0.839	0.906	4.441	0.623	0.703	-0.001	-0.006	-0.072	0.000
128	A	204	ASP	-1	-0.858	-0.932	2.618	-8.951	-6.853	2.216	-1.893	-2.420	-0.022
129	A	205	GLY	0	0.049	0.025	4.031	-1.058	-0.944	0.001	-0.063	-0.052	0.000
130	A	206	TRP	0	-0.087	-0.047	2.295	-0.978	1.003	2.158	-1.166	-2.974	-0.004
131	A	207	TRP	0	-0.028	0.015	6.213	0.219	0.219	0.000	0.000	0.000	0.000
132	A	208	LEU	0	0.013	-0.005	8.384	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	209	THR	0	-0.028	-0.038	10.419	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	210	ASN	0	0.007	-0.004	12.825	0.035	0.035	0.000	0.000	0.000	0.000
135	A	211	THR	0	-0.012	-0.021	15.576	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	212	ASN	0	-0.011	0.007	18.292	0.023	0.023	0.000	0.000	0.000	0.000
137	A	213	ASP	-1	-0.853	-0.903	14.488	-0.155	-0.155	0.000	0.000	0.000	0.000
138	A	214	ASN	0	0.014	0.003	15.903	0.005	0.005	0.000	0.000	0.000	0.000
139	A	215	ALA	0	0.050	0.019	15.787	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	216	SER	0	-0.045	-0.045	15.406	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	217	ASP	-1	-0.834	-0.868	11.647	-0.481	-0.481	0.000	0.000	0.000	0.000
142	A	218	THR	0	-0.018	-0.010	11.299	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	219	LEU	0	0.003	0.001	13.779	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	220	GLY	0	0.023	0.019	14.481	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	221	PRO	0	-0.006	0.006	14.669	0.060	0.060	0.000	0.000	0.000	0.000
146	A	222	SER	0	-0.018	-0.009	17.619	0.031	0.031	0.000	0.000	0.000	0.000
147	A	223	ILE	0	-0.019	-0.003	21.017	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	224	GLU	-1	-0.705	-0.823	23.940	-0.188	-0.188	0.000	0.000	0.000	0.000
149	A	225	ILE	0	-0.031	-0.016	27.419	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	226	HIS	1	0.842	0.895	30.321	0.168	0.168	0.000	0.000	0.000	0.000
151	A	227	THR	0	0.031	0.022	33.762	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	228	LEU	0	0.006	0.006	37.287	0.000	0.000	0.000	0.000	0.000	0.000
153	A	229	GLY	0	0.059	0.040	40.019	0.000	0.000	0.000	0.000	0.000	0.000
154	A	230	GLN	0	-0.006	-0.004	43.630	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	231	THR	0	-0.039	-0.022	44.210	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	232	MET	0	-0.009	0.017	46.258	0.004	0.004	0.000	0.000	0.000	0.000
157	A	233	SER	0	0.013	-0.013	49.047	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	234	SER	0	-0.036	-0.033	50.321	0.001	0.001	0.000	0.000	0.000	0.000
159	A	235	TYR	0	-0.036	-0.007	52.227	0.001	0.001	0.000	0.000	0.000	0.000
160	A	236	GLN	0	0.036	0.016	55.305	0.000	0.000	0.000	0.000	0.000	0.000
161	A	237	ASN	0	-0.026	-0.006	53.715	0.000	0.000	0.000	0.000	0.000	0.000
162	A	238	THR	0	0.008	0.010	53.668	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	239	GLN	0	0.007	-0.003	46.570	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	240	PHE	0	0.015	0.003	44.613	0.002	0.002	0.000	0.000	0.000	0.000
165	A	241	THR	0	-0.007	-0.010	46.597	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	242	GLY	0	0.020	0.005	44.537	0.003	0.003	0.000	0.000	0.000	0.000
167	A	243	GLY	0	-0.021	-0.001	40.468	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	244	LEU	0	-0.014	-0.012	39.397	0.004	0.004	0.000	0.000	0.000	0.000
169	A	245	PHE	0	-0.007	-0.007	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	246	LEU	0	0.014	0.010	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	247	VAL	0	0.005	-0.004	28.594	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	248	GLU	-1	-0.802	-0.866	26.404	-0.190	-0.190	0.000	0.000	0.000	0.000
173	A	249	LEU	0	-0.005	0.013	20.606	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	250	SER	0	0.028	-0.013	22.544	0.004	0.004	0.000	0.000	0.000	0.000
175	A	251	SER	0	-0.069	-0.059	17.156	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	252	ALA	0	0.015	-0.001	15.023	0.042	0.042	0.000	0.000	0.000	0.000
177	A	253	TRP	0	0.011	0.013	12.637	-0.077	-0.077	0.000	0.000	0.000	0.000
178	A	254	CYS	0	-0.103	-0.095	7.934	0.064	0.064	0.000	0.000	0.000	0.000
179	A	255	PHE	0	0.052	0.011	8.095	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	256	THR	0	-0.010	-0.028	2.398	-0.136	0.259	0.701	-0.296	-0.800	0.000
181	A	257	GLY	0	0.040	0.036	5.567	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	258	TYR	0	0.037	0.017	6.547	-0.119	-0.119	0.000	0.000	0.000	0.000
183	A	259	ALA	0	-0.007	0.001	10.395	0.001	0.001	0.000	0.000	0.000	0.000
184	A	260	ALA	0	0.011	0.004	13.148	0.022	0.022	0.000	0.000	0.000	0.000
185	A	261	ASN	0	0.000	0.016	15.081	0.000	0.000	0.000	0.000	0.000	0.000
186	A	262	PRO	0	0.032	0.016	17.041	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	263	ASN	0	-0.009	-0.014	18.041	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	264	LEU	0	-0.046	-0.029	20.462	0.000	0.000	0.000	0.000	0.000	0.000
189	A	265	VAL	0	-0.018	-0.002	20.314	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	266	ASN	0	-0.024	-0.005	22.599	0.004	0.004	0.000	0.000	0.000	0.000
191	A	267	LEU	0	-0.004	0.019	21.375	0.006	0.006	0.000	0.000	0.000	0.000
192	A	268	VAL	0	0.037	0.013	25.079	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	269	LYS	1	0.790	0.898	22.703	0.161	0.161	0.000	0.000	0.000	0.000
194	A	270	SER	0	0.004	0.002	28.912	0.010	0.010	0.000	0.000	0.000	0.000
195	A	271	THR	0	-0.025	-0.028	32.529	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	272	ASP	-1	-0.823	-0.898	35.288	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	273	LYS	1	1.007	0.997	38.649	0.071	0.071	0.000	0.000	0.000	0.000
198	A	274	SER	0	-0.062	-0.037	40.848	0.000	0.000	0.000	0.000	0.000	0.000
199	A	275	VAL	0	0.061	0.057	40.316	0.004	0.004	0.000	0.000	0.000	0.000
200	A	276	ASN	0	0.004	0.014	43.555	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	277	VAL	0	0.050	0.021	40.161	0.001	0.001	0.000	0.000	0.000	0.000
202	A	278	THR	0	-0.041	-0.022	43.540	0.000	0.000	0.000	0.000	0.000	0.000
203	A	279	PHE	0	0.037	0.006	37.715	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	280	GLU	-1	-0.796	-0.873	42.472	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	281	GLY	0	0.070	0.017	42.185	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	282	SER	0	-0.023	-0.023	43.611	0.003	0.003	0.000	0.000	0.000	0.000
207	A	283	ALA	0	0.040	0.026	43.562	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	284	GLY	0	0.028	0.026	41.550	0.003	0.003	0.000	0.000	0.000	0.000
209	A	285	THR	0	-0.068	-0.038	41.042	0.001	0.001	0.000	0.000	0.000	0.000
210	A	286	PRO	0	0.027	-0.001	37.126	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	287	LEU	0	-0.009	0.003	36.353	0.003	0.003	0.000	0.000	0.000	0.000
212	A	288	ILE	0	-0.043	-0.011	37.439	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	289	MET	0	-0.032	-0.003	35.926	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	290	ASN	0	-0.034	-0.032	39.714	0.000	0.000	0.000	0.000	0.000	0.000
215	A	291	VAL	0	0.041	0.001	39.133	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	292	PRO	0	-0.008	0.003	42.609	0.003	0.003	0.000	0.000	0.000	0.000
217	A	293	GLU	-1	-0.786	-0.884	44.025	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	294	HIS	0	-0.029	-0.015	43.688	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	295	SER	0	-0.049	-0.017	42.012	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	296	HIS	0	0.038	0.007	36.150	0.005	0.005	0.000	0.000	0.000	0.000
221	A	297	PHE	0	-0.007	-0.005	33.446	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	298	ALA	0	-0.011	0.002	37.165	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	299	ARG	1	0.887	0.930	38.411	0.058	0.058	0.000	0.000	0.000	0.000
224	A	300	THR	0	-0.027	-0.027	33.612	0.001	0.001	0.000	0.000	0.000	0.000
225	A	301	ALA	0	0.010	0.002	34.262	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	302	VAL	0	-0.017	0.000	35.135	0.001	0.001	0.000	0.000	0.000	0.000
227	A	303	GLU	-1	-0.837	-0.897	36.420	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	304	HIS	0	-0.063	-0.022	31.258	0.001	0.001	0.000	0.000	0.000	0.000
229	A	305	SER	0	-0.053	-0.055	31.048	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	306	SER	0	0.012	0.005	29.651	0.009	0.009	0.000	0.000	0.000	0.000
231	A	307	LEU	0	0.056	0.027	31.801	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	308	SER	0	-0.054	-0.018	30.036	0.006	0.006	0.000	0.000	0.000	0.000
233	A	309	THR	0	-0.036	-0.024	31.943	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	310	SER	0	0.010	-0.008	30.317	0.003	0.003	0.000	0.000	0.000	0.000
235	A	311	LEU	0	0.019	0.001	32.886	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	312	SER	0	0.014	0.008	33.899	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	313	ARG	1	0.886	0.927	35.636	0.064	0.064	0.000	0.000	0.000	0.000
238	A	314	ALA	0	0.050	0.025	37.490	0.002	0.002	0.000	0.000	0.000	0.000
239	A	315	GLY	0	-0.003	0.001	40.827	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	316	GLY	0	-0.010	0.017	39.843	0.000	0.000	0.000	0.000	0.000	0.000
241	A	317	GLU	-1	-0.756	-0.842	39.618	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	318	SER	0	0.008	0.007	36.618	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	319	SER	0	-0.025	-0.012	33.455	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	320	SER	0	0.027	-0.004	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	321	ASP	-1	-0.772	-0.872	27.310	-0.072	-0.072	0.000	0.000	0.000	0.000
246	A	322	THR	0	-0.014	0.005	26.999	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	323	VAL	0	-0.046	-0.006	25.605	0.002	0.002	0.000	0.000	0.000	0.000
248	A	324	TRP	0	-0.016	-0.012	27.178	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	325	GLN	0	-0.035	-0.016	25.892	0.004	0.004	0.000	0.000	0.000	0.000
250	A	326	VAL	0	0.014	0.001	28.301	0.006	0.006	0.000	0.000	0.000	0.000
251	A	327	LEU	0	0.011	0.001	30.056	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	328	ASN	0	-0.007	-0.021	32.455	0.009	0.009	0.000	0.000	0.000	0.000
253	A	329	THR	0	0.006	-0.008	34.707	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	330	ALA	0	-0.052	-0.002	37.393	0.003	0.003	0.000	0.000	0.000	0.000
255	A	331	VAL	0	0.070	0.039	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	332	SER	0	0.033	0.000	42.217	0.003	0.003	0.000	0.000	0.000	0.000
257	A	333	ALA	0	0.008	0.018	43.706	0.002	0.002	0.000	0.000	0.000	0.000
258	A	334	ALA	0	-0.038	-0.017	44.600	0.004	0.004	0.000	0.000	0.000	0.000
259	A	335	GLH	0	-0.063	-0.039	43.808	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	336	LEU	0	0.004	0.016	39.973	0.003	0.003	0.000	0.000	0.000	0.000
261	A	337	VAL	0	-0.020	-0.011	43.292	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	338	THR	0	-0.011	-0.023	39.570	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	339	PRO	0	-0.006	0.005	42.090	0.001	0.001	0.000	0.000	0.000	0.000
264	A	340	PRO	0	-0.022	0.040	41.750	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	341	PRO	0	0.059	0.012	37.801	0.002	0.002	0.000	0.000	0.000	0.000
266	A	342	PHE	0	0.021	-0.006	35.121	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	343	ASN	0	0.057	0.035	37.877	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	344	TRP	0	0.042	0.006	31.097	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	345	LEU	0	0.005	0.018	31.328	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	346	VAL	0	-0.008	-0.009	34.671	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	347	LYS	1	0.893	0.952	37.222	0.093	0.093	0.000	0.000	0.000	0.000
272	A	348	GLY	0	-0.001	0.003	33.486	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	349	GLY	0	0.018	0.009	33.316	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	350	TRP	0	-0.042	-0.032	24.804	0.000	0.000	0.000	0.000	0.000	0.000
275	A	351	TRP	0	-0.036	-0.019	29.750	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	352	PHE	0	0.038	0.016	23.815	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	353	VAL	0	-0.014	-0.018	29.188	0.008	0.008	0.000	0.000	0.000	0.000
278	A	354	LYS	1	0.869	0.953	28.243	0.080	0.080	0.000	0.000	0.000	0.000
279	A	355	LEU	0	-0.011	0.005	32.202	0.003	0.003	0.000	0.000	0.000	0.000
280	A	356	ILE	0	-0.043	-0.018	35.366	0.001	0.001	0.000	0.000	0.000	0.000
281	A	357	ALA	0	-0.001	0.009	37.897	0.002	0.002	0.000	0.000	0.000	0.000
282	A	358	GLY	0	0.036	-0.004	39.746	0.001	0.001	0.000	0.000	0.000	0.000
283	A	359	ARG	1	0.871	0.900	43.502	0.030	0.030	0.000	0.000	0.000	0.000
284	A	360	ALA	0	-0.019	-0.007	43.975	0.001	0.001	0.000	0.000	0.000	0.000
285	A	361	ARG	0	0.035	0.073	45.618	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	362	THR	0	0.041	0.008	47.362	0.000	0.000	0.000	0.000	0.000	0.000
287	A	363	GLY	0	0.033	-0.003	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	364	ALA	0	-0.045	-0.010	44.774	0.000	0.000	0.000	0.000	0.000	0.000
289	A	365	ARG	1	0.870	0.945	41.095	0.047	0.047	0.000	0.000	0.000	0.000
290	A	366	ARG	1	0.814	0.868	40.921	0.050	0.050	0.000	0.000	0.000	0.000
291	A	367	PHE	0	0.044	0.016	34.800	0.000	0.000	0.000	0.000	0.000	0.000
292	A	368	TYR	0	-0.020	-0.026	34.549	0.000	0.000	0.000	0.000	0.000	0.000
293	A	369	VAL	0	0.009	0.001	33.395	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	370	TYR	0	-0.019	-0.001	28.893	0.004	0.004	0.000	0.000	0.000	0.000
295	A	371	LEU	0	-0.017	-0.007	29.160	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	372	SER	0	-0.016	-0.041	23.845	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	373	TYR	0	0.038	-0.020	20.043	0.015	0.015	0.000	0.000	0.000	0.000
298	A	374	GLN	0	0.087	0.039	19.910	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	375	ASP	-1	-0.853	-0.889	22.773	-0.132	-0.132	0.000	0.000	0.000	0.000
300	A	376	ALA	0	-0.029	-0.025	25.788	0.013	0.013	0.000	0.000	0.000	0.000
301	A	377	LEU	0	0.004	0.012	20.235	0.012	0.012	0.000	0.000	0.000	0.000
302	A	378	SER	0	-0.027	-0.016	24.215	0.012	0.012	0.000	0.000	0.000	0.000
303	A	379	ASN	0	-0.016	-0.001	26.250	0.003	0.003	0.000	0.000	0.000	0.000
304	A	380	LYS	1	0.821	0.894	28.698	0.092	0.092	0.000	0.000	0.000	0.000
305	A	381	PRO	0	0.025	0.019	30.782	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	382	ALA	0	0.003	-0.012	33.099	0.002	0.002	0.000	0.000	0.000	0.000
307	A	383	LEU	0	-0.020	-0.008	34.533	0.006	0.006	0.000	0.000	0.000	0.000
308	A	384	CYS	0	-0.040	0.002	37.574	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	385	THR	0	0.002	-0.016	40.592	0.003	0.003	0.000	0.000	0.000	0.000
310	A	386	GLY	0	0.018	0.002	42.984	0.003	0.003	0.000	0.000	0.000	0.000
311	A	387	GLY	0	0.028	0.018	45.039	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	388	VAL	0	-0.010	-0.011	46.036	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	389	PRO	0	-0.010	0.011	46.638	0.003	0.003	0.000	0.000	0.000	0.000
314	A	399	ARG	1	0.844	0.914	44.635	0.064	0.064	0.000	0.000	0.000	0.000
315	A	400	THR	0	-0.037	-0.028	40.112	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	401	THR	0	-0.012	-0.016	38.104	0.005	0.005	0.000	0.000	0.000	0.000
317	A	402	LEU	0	-0.003	0.007	35.828	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	403	GLN	0	0.053	0.035	31.548	0.005	0.005	0.000	0.000	0.000	0.000
319	A	404	PHE	0	-0.012	-0.014	30.703	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	405	THR	0	0.020	0.005	24.500	0.000	0.000	0.000	0.000	0.000	0.000
321	A	406	GLN	0	0.021	0.023	26.766	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	407	MET	0	-0.040	-0.014	21.716	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	408	ASN	0	0.012	0.008	22.293	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	409	GLN	0	0.089	0.036	23.168	0.011	0.011	0.000	0.000	0.000	0.000
325	A	410	PRO	0	-0.039	-0.007	23.600	0.001	0.001	0.000	0.000	0.000	0.000
326	A	411	SER	0	-0.023	-0.013	23.956	0.010	0.010	0.000	0.000	0.000	0.000
327	A	412	LEU	0	-0.001	0.005	18.156	0.004	0.004	0.000	0.000	0.000	0.000

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