FMO DATABASE

FMODB ID: 7GK9K

Calculation Name: 3V1Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V1Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RT53

Base Structure: X-ray

Registration Date: 2023-03-14

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4209703.746354
FMO2-HF: Nuclear repulsion	4094013.259167
FMO2-HF: Total energy	-115690.487187
FMO2-MP2: Total energy	-116032.68299

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-1.368	0.0080000000000007	-0.013	-0.517	-0.846	0.002

Interaction energy analysis for fragmet #1(A:3:THR)

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 : -0.006

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	5	LEU	0	0.064	0.033	3.833	-0.697	0.679	-0.013	-0.517	-0.846	0.002
4	A	6	THR	0	-0.008	-0.018	6.161	0.045	0.045	0.000	0.000	0.000	0.000
5	A	7	ASN	0	0.020	0.015	8.442	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.034	-0.014	9.025	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.008	-0.017	10.712	-0.155	-0.155	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.038	-0.003	11.654	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.005	-0.002	13.979	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.799	-0.882	16.459	0.180	0.180	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.885	-0.943	18.659	0.052	0.052	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.063	-0.049	21.536	0.018	0.018	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.991	0.993	25.308	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.794	-0.881	28.506	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	ASN	0	0.019	0.004	31.288	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.017	0.010	32.535	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.914	0.970	28.498	0.018	0.018	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.025	0.005	22.995	0.010	0.010	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.793	0.897	24.685	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.033	0.020	17.491	0.022	0.022	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.818	0.906	20.794	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.035	0.019	17.485	0.019	0.019	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.832	0.908	17.743	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.056	0.022	17.801	0.025	0.025	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.083	0.022	18.471	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.004	-0.009	15.708	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.007	0.004	13.624	0.057	0.057	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.026	-0.006	13.804	0.009	0.009	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.022	0.010	15.582	0.017	0.017	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.765	-0.834	10.577	0.595	0.595	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.056	-0.014	9.362	0.085	0.085	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.059	-0.058	12.060	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.067	0.059	11.148	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.035	-0.031	12.663	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.024	0.006	16.361	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.040	0.031	17.328	0.008	0.008	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.050	-0.032	18.319	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.018	0.019	19.102	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.040	0.029	19.867	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.046	0.010	20.961	0.017	0.017	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.033	0.022	20.789	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.900	0.943	21.263	0.195	0.195	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.891	-0.949	17.840	-0.282	-0.282	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.009	0.000	16.789	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.030	-0.010	16.792	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.750	-0.863	17.462	-0.237	-0.237	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.911	0.972	11.639	0.026	0.026	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.003	-0.002	12.670	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.832	-0.900	14.050	-0.234	-0.234	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.029	-0.040	12.173	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.008	-0.001	7.062	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.015	-0.010	10.172	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.825	0.909	12.842	0.348	0.348	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.842	-0.910	7.594	-1.309	-1.309	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.023	-0.010	8.661	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.025	-0.020	10.151	0.070	0.070	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.852	0.933	9.876	1.041	1.041	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.019	-0.005	7.366	0.024	0.024	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.822	0.907	9.255	-0.158	-0.158	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.006	0.018	12.389	0.063	0.063	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.044	-0.023	14.600	0.039	0.039	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.016	-0.011	16.802	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.020	0.004	17.109	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.009	0.004	17.884	0.024	0.024	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.049	0.019	20.854	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.102	0.034	23.379	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.010	0.016	24.968	0.005	0.005	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.026	0.017	22.729	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.052	0.017	17.353	0.012	0.012	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.039	-0.028	22.381	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.041	-0.017	25.317	0.011	0.011	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.005	-0.002	19.196	0.015	0.015	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.795	0.857	20.404	0.187	0.187	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.007	0.007	22.728	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.042	0.023	23.330	0.011	0.011	0.000	0.000	0.000	0.000
76	A	78	TRP	0	-0.062	-0.037	16.708	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.056	0.023	22.068	0.011	0.011	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.846	-0.921	24.730	0.018	0.018	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.003	0.000	22.722	0.009	0.009	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.055	-0.022	19.255	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.030	0.019	24.027	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.009	0.016	27.620	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.008	0.001	23.743	0.006	0.006	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.002	-0.009	26.485	0.012	0.012	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.028	-0.049	27.837	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.022	-0.009	29.276	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.014	-0.009	26.015	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.058	-0.039	30.385	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.875	0.915	32.964	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.026	0.032	32.690	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.806	0.894	29.769	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.709	0.836	33.833	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.858	-0.922	37.425	0.058	0.058	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.047	-0.005	38.611	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.011	-0.010	40.596	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.800	-0.893	42.808	0.031	0.031	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.038	0.017	40.328	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.001	0.006	37.720	0.005	0.005	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.016	-0.012	34.313	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.003	0.006	34.407	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.873	0.951	29.701	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.019	0.009	32.934	0.009	0.009	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.004	0.011	33.438	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	ASN	0	0.059	0.025	34.116	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.078	0.018	36.403	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.839	0.919	39.130	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.010	0.005	35.124	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.018	-0.013	38.230	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.812	-0.859	40.013	0.017	0.017	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.056	0.021	41.209	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.913	0.937	42.544	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.790	0.882	42.573	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.028	0.014	41.936	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.019	0.017	44.814	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.772	-0.849	48.476	0.028	0.028	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.032	-0.013	51.282	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.808	-0.863	54.015	0.018	0.018	0.000	0.000	0.000	0.000
118	A	120	THR	0	0.018	-0.016	52.195	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.838	0.908	48.983	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.857	-0.930	52.890	0.017	0.017	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.880	0.952	55.818	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.007	-0.009	50.317	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.007	0.021	54.429	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.022	-0.025	55.761	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.004	0.023	54.401	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.925	-0.960	52.326	0.013	0.013	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.879	0.925	55.757	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.003	-0.009	58.725	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.007	0.006	55.718	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.018	-0.004	55.421	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.085	-0.038	59.378	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	HIS	0	-0.040	-0.022	61.317	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.957	0.975	63.415	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.017	-0.006	59.682	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	GLN	0	-0.022	-0.005	57.918	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.011	0.010	55.880	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.953	0.967	51.580	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.058	0.029	50.613	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.037	-0.020	45.217	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.012	-0.038	42.798	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.064	-0.031	38.277	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.030	-0.056	37.920	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.035	0.025	37.809	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.856	-0.914	32.822	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.010	-0.014	32.261	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.006	-0.004	35.492	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.015	-0.008	37.641	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.013	-0.017	40.155	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.843	0.903	42.506	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	152	GLN	0	0.031	-0.001	44.858	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.930	0.955	45.205	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.901	-0.931	45.694	0.042	0.042	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.004	0.000	42.866	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.061	-0.015	40.078	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.878	0.952	37.790	-0.087	-0.087	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.013	-0.010	39.041	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.853	-0.946	35.224	0.093	0.093	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.083	-0.070	34.111	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.052	-0.026	34.263	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.002	0.024	31.051	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	PRO	0	-0.021	0.002	28.506	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.005	0.003	23.856	0.017	0.017	0.000	0.000	0.000	0.000
163	A	165	ASN	0	0.029	0.005	23.379	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.871	0.937	18.143	-0.390	-0.390	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.008	0.002	18.220	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.012	-0.019	18.426	0.039	0.039	0.000	0.000	0.000	0.000
167	A	169	HIS	0	0.010	0.002	20.679	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.826	-0.915	22.470	0.266	0.266	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.038	-0.030	23.121	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.018	-0.012	20.399	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.891	-0.949	24.887	0.123	0.123	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.002	0.016	27.717	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.001	0.004	27.732	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.049	-0.023	26.051	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.080	-0.064	30.173	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.062	0.047	33.085	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.007	-0.018	33.819	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.913	0.969	34.085	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.802	-0.851	37.891	0.079	0.079	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.015	-0.008	40.161	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.875	-0.923	42.376	0.044	0.044	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.029	-0.012	43.992	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.846	0.914	43.819	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	186	CYS	0	-0.039	0.014	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.971	0.970	47.718	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.038	-0.003	49.467	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.940	-0.972	50.008	0.016	0.016	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.009	-0.014	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.067	-0.011	42.939	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.031	0.010	43.550	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.021	0.006	41.700	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.017	0.015	39.715	0.005	0.005	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.037	-0.026	35.384	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.011	0.015	35.788	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.059	-0.039	30.118	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.897	0.943	30.695	0.029	0.029	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.063	0.038	25.171	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.034	0.044	27.956	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.039	0.030	30.357	0.010	0.010	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.913	0.948	30.019	0.095	0.095	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.052	0.009	36.340	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.814	-0.908	38.091	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.857	0.910	31.378	0.074	0.074	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.864	0.931	37.868	0.062	0.062	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.040	0.018	38.896	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.022	-0.014	37.003	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.005	0.006	36.561	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.039	0.023	40.612	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	HIS	0	-0.048	-0.020	43.698	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.805	-0.864	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.052	0.030	43.366	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.004	-0.012	45.052	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.024	-0.019	46.554	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.027	-0.003	42.511	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.770	0.853	46.721	0.011	0.011	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.049	-0.001	49.765	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.032	-0.025	48.097	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.020	0.006	49.656	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.007	0.002	51.786	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	HIS	0	0.007	0.006	54.915	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.004	0.000	51.613	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.813	0.899	54.052	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.027	-0.004	57.060	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.020	-0.005	58.376	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.083	-0.067	56.060	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	TRP	0	-0.043	-0.013	60.038	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.034	0.027	56.470	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	PRO	0	0.023	-0.002	58.111	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	LYS	1	0.940	0.959	56.764	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.004	0.021	53.009	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.817	-0.908	50.139	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	234	PHE	0	-0.019	-0.001	43.433	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.839	0.934	45.042	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	TYR	0	-0.003	-0.018	39.029	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.055	0.030	39.096	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.002	0.000	37.190	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.035	0.007	32.788	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.006	-0.001	31.593	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.043	-0.029	26.214	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.932	-0.974	27.188	-0.137	-0.137	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.018	0.005	29.004	0.010	0.010	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.010	0.006	32.155	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.043	-0.045	35.553	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.952	0.947	38.115	0.056	0.056	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.000	0.001	40.956	0.004	0.004	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.867	-0.910	37.146	-0.067	-0.067	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.828	-0.923	40.192	-0.049	-0.049	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.851	-0.902	42.281	-0.045	-0.045	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.040	-0.016	42.718	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.008	0.005	39.119	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	GLN	0	-0.023	-0.010	43.797	0.004	0.004	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.062	-0.038	46.912	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.004	-0.001	48.513	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.036	0.018	50.220	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	0.005	-0.001	51.449	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	HIS	0	0.016	0.012	51.925	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.049	-0.031	54.386	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.015	-0.021	55.582	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.028	0.002	58.503	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.008	-0.002	61.541	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	VAL	0	0.034	0.007	62.950	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.042	-0.022	64.360	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	SER	0	0.005	0.014	60.036	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.013	-0.002	56.569	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.021	-0.012	55.169	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.828	-0.892	50.617	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.908	0.957	43.545	0.026	0.026	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.006	-0.006	46.900	0.002	0.002	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.037	-0.023	41.052	0.002	0.002	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.805	-0.893	44.299	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.844	-0.930	41.189	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.074	-0.021	36.070	0.002	0.002	0.000	0.000	0.000	0.000
273	A	275	PHE	0	0.044	0.020	34.819	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.043	-0.030	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.032	-0.033	29.296	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	THR	0	0.037	0.029	26.613	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.063	-0.079	25.274	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.058	0.000	21.645	0.008	0.008	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.849	-0.906	26.225	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.807	-0.887	29.170	-0.051	-0.051	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.007	0.014	26.637	0.003	0.003	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.762	-0.861	30.880	0.025	0.025	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.887	0.933	31.290	0.042	0.042	0.000	0.000	0.000	0.000
284	A	286	MET	0	-0.003	0.019	32.716	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.029	-0.017	33.080	0.002	0.002	0.000	0.000	0.000	0.000
286	A	288	ASP	-1	-0.772	-0.853	36.697	0.011	0.011	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.014	0.002	39.015	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	ILE	0	-0.047	-0.020	37.625	0.001	0.001	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.065	-0.025	38.560	0.002	0.002	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.795	0.909	39.591	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)