FMO DATABASE

FMODB ID: J22K9

Calculation Name: 5BY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BY7

Chain ID: A

ChEMBL ID:

UniProt ID: F4F7F9

Base Structure: X-ray

Registration Date: 2023-09-27

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4857825.555991
FMO2-HF: Nuclear repulsion	4734426.063175
FMO2-HF: Total energy	-123399.492816
FMO2-MP2: Total energy	-123765.128409

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:-15:THR)

Summations of interaction energy for fragment #1(A:-15: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.
-33.058	-31.905	26.038	-12.448	-14.744	-0.079

Interaction energy analysis for fragmet #1(A:-15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.057

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	-13	SER	0	0.005	-0.019	2.869	-0.250	1.789	0.664	-0.814	-1.888	-0.004
4	A	-12	VAL	0	-0.028	-0.020	4.232	0.365	0.414	0.000	-0.016	-0.033	0.000
5	A	-11	LEU	0	-0.003	-0.007	7.876	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	-10	SER	0	-0.023	-0.026	10.049	0.067	0.067	0.000	0.000	0.000	0.000
7	A	-9	ALA	0	0.012	-0.015	12.857	0.042	0.042	0.000	0.000	0.000	0.000
8	A	-8	ALA	0	-0.025	0.005	15.434	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	-7	SER	0	-0.025	-0.038	19.266	0.036	0.036	0.000	0.000	0.000	0.000
10	A	-6	ALA	0	-0.024	-0.016	22.441	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	-5	LEU	0	0.000	0.002	25.553	0.021	0.021	0.000	0.000	0.000	0.000
12	A	-4	PRO	0	0.007	0.024	28.663	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	-3	GLY	0	0.039	0.021	32.230	0.003	0.003	0.000	0.000	0.000	0.000
14	A	-2	PRO	0	-0.018	-0.010	34.026	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	-1	THR	0	0.017	0.014	32.565	0.004	0.004	0.000	0.000	0.000	0.000
16	A	0	VAL	0	0.000	0.000	35.041	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1	ASP	-1	-0.776	-0.867	36.978	0.010	0.010	0.000	0.000	0.000	0.000
18	A	2	ASN	0	0.040	0.006	37.917	0.003	0.003	0.000	0.000	0.000	0.000
19	A	3	ALA	0	0.044	0.040	40.548	0.002	0.002	0.000	0.000	0.000	0.000
20	A	4	THR	0	-0.095	-0.092	41.740	0.000	0.000	0.000	0.000	0.000	0.000
21	A	5	LEU	0	0.024	0.021	38.939	0.000	0.000	0.000	0.000	0.000	0.000
22	A	6	GLY	0	0.027	0.007	42.463	0.002	0.002	0.000	0.000	0.000	0.000
23	A	7	ARG	1	0.876	0.935	44.992	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	8	ARG	1	0.781	0.896	44.763	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	9	LEU	0	0.003	0.000	42.674	0.001	0.001	0.000	0.000	0.000	0.000
26	A	10	GLY	0	-0.078	-0.031	46.990	0.001	0.001	0.000	0.000	0.000	0.000
27	A	11	MET	0	-0.041	0.001	46.342	0.001	0.001	0.000	0.000	0.000	0.000
28	A	12	ASP	-1	-0.801	-0.913	49.102	0.024	0.024	0.000	0.000	0.000	0.000
29	A	13	ARG	1	0.833	0.898	43.433	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	14	LEU	0	-0.018	-0.013	47.535	0.001	0.001	0.000	0.000	0.000	0.000
31	A	15	TRP	0	0.023	0.009	42.086	0.002	0.002	0.000	0.000	0.000	0.000
32	A	16	GLU	-1	-0.847	-0.925	43.523	0.020	0.020	0.000	0.000	0.000	0.000
33	A	17	GLN	0	-0.034	-0.023	42.812	0.000	0.000	0.000	0.000	0.000	0.000
34	A	18	TRP	0	0.029	0.018	41.363	0.002	0.002	0.000	0.000	0.000	0.000
35	A	19	VAL	0	0.058	0.029	38.565	0.005	0.005	0.000	0.000	0.000	0.000
36	A	20	ASP	-1	-0.836	-0.907	38.829	0.030	0.030	0.000	0.000	0.000	0.000
37	A	21	ALA	0	-0.060	-0.019	38.843	0.002	0.002	0.000	0.000	0.000	0.000
38	A	22	PHE	0	-0.021	-0.019	39.154	0.003	0.003	0.000	0.000	0.000	0.000
39	A	23	ILE	0	-0.007	0.007	34.966	0.008	0.008	0.000	0.000	0.000	0.000
40	A	24	GLY	0	-0.044	-0.018	34.281	0.005	0.005	0.000	0.000	0.000	0.000
41	A	25	THR	0	-0.018	-0.021	32.143	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	26	ARG	1	0.941	0.990	30.460	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	27	THR	0	-0.056	-0.046	32.820	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	28	ARG	1	0.792	0.902	32.148	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	29	HIS	0	-0.013	-0.005	30.449	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	30	LEU	0	0.005	-0.004	32.749	0.010	0.010	0.000	0.000	0.000	0.000
47	A	31	ALA	0	-0.021	-0.016	33.301	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	32	VAL	0	-0.012	-0.004	35.013	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	33	ASP	-1	-0.818	-0.880	38.841	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	34	LEU	0	0.003	-0.001	40.813	0.003	0.003	0.000	0.000	0.000	0.000
51	A	35	ASP	-1	-0.894	-0.948	42.349	0.006	0.006	0.000	0.000	0.000	0.000
52	A	36	SER	0	-0.058	-0.071	45.131	0.003	0.003	0.000	0.000	0.000	0.000
53	A	37	GLY	0	0.002	0.000	43.455	0.002	0.002	0.000	0.000	0.000	0.000
54	A	38	GLU	-1	-0.932	-0.950	42.820	0.019	0.019	0.000	0.000	0.000	0.000
55	A	39	ILE	0	0.007	0.000	37.336	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	40	ARG	1	0.792	0.883	37.766	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	41	HIS	0	-0.026	-0.008	32.476	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	42	THR	0	-0.010	-0.025	32.588	0.009	0.009	0.000	0.000	0.000	0.000
59	A	43	LEU	0	0.008	0.006	26.376	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	44	ALA	0	0.046	0.009	27.686	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	45	ASP	-1	-0.811	-0.866	28.179	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	46	LEU	0	-0.014	0.000	27.221	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	47	ALA	0	0.019	0.000	23.871	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	48	HIS	0	0.030	0.020	23.371	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	49	GLN	0	0.008	0.007	24.562	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	50	ALA	0	-0.020	-0.017	21.379	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	51	GLY	0	0.038	0.009	19.915	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	52	SER	0	-0.017	-0.017	19.992	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	53	ARG	1	0.854	0.918	20.982	0.075	0.075	0.000	0.000	0.000	0.000
70	A	54	ALA	0	-0.004	0.008	16.172	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	55	LEU	0	0.024	0.025	16.481	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	56	ASP	-1	-0.858	-0.927	17.862	-0.273	-0.273	0.000	0.000	0.000	0.000
73	A	57	ALA	0	-0.065	-0.038	17.453	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	58	ALA	0	-0.068	-0.024	13.563	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	59	GLY	0	-0.028	-0.006	14.821	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	60	VAL	0	-0.105	-0.043	13.451	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	61	THR	0	-0.010	-0.030	16.888	0.061	0.061	0.000	0.000	0.000	0.000
78	A	62	PRO	0	0.034	0.004	18.896	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	63	GLU	-1	-0.884	-0.954	20.412	-0.192	-0.192	0.000	0.000	0.000	0.000
80	A	64	GLU	-1	-0.828	-0.873	15.983	-0.572	-0.572	0.000	0.000	0.000	0.000
81	A	65	VAL	0	-0.051	-0.023	15.881	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	66	ASP	-1	-0.806	-0.898	14.300	-0.328	-0.328	0.000	0.000	0.000	0.000
83	A	67	LEU	0	-0.044	-0.026	12.887	0.089	0.089	0.000	0.000	0.000	0.000
84	A	68	VAL	0	0.025	0.020	16.205	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	69	VAL	0	-0.021	-0.009	14.983	0.053	0.053	0.000	0.000	0.000	0.000
86	A	70	LEU	0	-0.008	0.007	17.826	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	71	GLY	0	0.002	0.004	19.853	0.030	0.030	0.000	0.000	0.000	0.000
88	A	72	THR	0	-0.027	-0.042	20.775	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	73	ALA	0	0.031	0.017	24.467	0.020	0.020	0.000	0.000	0.000	0.000
90	A	74	THR	0	-0.051	-0.041	27.532	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	75	PRO	0	0.071	0.049	27.939	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	76	ASP	-1	-0.775	-0.863	29.514	0.049	0.049	0.000	0.000	0.000	0.000
93	A	77	ARG	1	0.900	0.947	31.927	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	78	LEU	0	0.034	0.024	31.541	0.006	0.006	0.000	0.000	0.000	0.000
95	A	79	MET	0	-0.018	0.005	31.286	0.007	0.007	0.000	0.000	0.000	0.000
96	A	80	PRO	0	-0.005	-0.014	30.841	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	81	THR	0	-0.009	-0.011	26.275	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	82	THR	0	0.068	-0.007	25.973	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	83	ALA	0	0.011	0.010	22.322	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	84	THR	0	0.000	0.003	24.103	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	85	VAL	0	-0.029	-0.015	26.322	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	86	VAL	0	0.000	-0.006	23.044	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	87	ALA	0	-0.017	0.001	23.212	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	88	ASP	-1	-0.905	-0.960	24.348	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	89	ARG	1	0.789	0.888	27.696	0.000	0.000	0.000	0.000	0.000	0.000
106	A	90	LEU	0	-0.058	-0.026	21.601	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	91	GLY	0	-0.007	0.008	24.897	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	92	ILE	0	-0.073	-0.026	19.885	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	93	ASP	-1	-0.869	-0.947	23.493	0.007	0.007	0.000	0.000	0.000	0.000
110	A	94	GLY	0	-0.050	-0.021	23.818	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	95	VAL	0	-0.034	-0.005	19.754	0.001	0.001	0.000	0.000	0.000	0.000
112	A	96	PRO	0	-0.060	-0.029	17.711	0.023	0.023	0.000	0.000	0.000	0.000
113	A	97	ALA	0	0.043	0.018	19.532	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	98	TYR	0	-0.031	-0.018	17.739	0.013	0.013	0.000	0.000	0.000	0.000
115	A	99	GLN	0	0.035	-0.002	20.795	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	100	LEU	0	-0.038	-0.009	17.350	0.019	0.019	0.000	0.000	0.000	0.000
117	A	101	GLN	0	-0.017	-0.017	21.946	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	102	SER	0	-0.029	-0.034	22.503	0.024	0.024	0.000	0.000	0.000	0.000
119	A	103	GLY	0	0.045	0.023	24.581	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	104	CYS	0	0.009	-0.002	22.593	0.014	0.014	0.000	0.000	0.000	0.000
121	A	105	SER	0	-0.036	-0.015	19.518	0.026	0.026	0.000	0.000	0.000	0.000
122	A	106	GLY	0	0.040	0.019	18.385	0.061	0.061	0.000	0.000	0.000	0.000
123	A	107	ALA	0	0.026	0.016	17.292	0.030	0.030	0.000	0.000	0.000	0.000
124	A	108	VAL	0	0.009	0.002	13.615	0.025	0.025	0.000	0.000	0.000	0.000
125	A	109	GLN	0	-0.063	-0.044	13.732	0.129	0.129	0.000	0.000	0.000	0.000
126	A	110	ALA	0	0.022	0.013	14.617	0.084	0.084	0.000	0.000	0.000	0.000
127	A	111	LEU	0	0.021	0.023	10.491	0.018	0.018	0.000	0.000	0.000	0.000
128	A	112	ALA	0	0.002	0.004	9.993	0.188	0.188	0.000	0.000	0.000	0.000
129	A	113	VAL	0	-0.012	-0.009	10.549	0.226	0.226	0.000	0.000	0.000	0.000
130	A	114	THR	0	0.002	-0.019	9.892	0.011	0.011	0.000	0.000	0.000	0.000
131	A	115	ARG	1	0.858	0.931	2.950	-7.136	-6.281	0.206	-0.333	-0.728	-0.002
132	A	116	SER	0	-0.022	-0.020	7.603	0.415	0.415	0.000	0.000	0.000	0.000
133	A	117	LEU	0	-0.040	-0.014	9.919	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	118	LEU	0	-0.026	-0.011	7.959	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	119	LEU	0	-0.044	-0.021	2.927	-1.047	-0.279	0.449	-0.369	-0.849	0.003
136	A	120	GLY	0	-0.023	-0.001	6.776	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	121	GLY	0	-0.026	-0.019	10.363	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	122	THR	0	-0.025	-0.019	11.431	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	123	ALA	0	-0.006	0.014	13.077	-0.108	-0.108	0.000	0.000	0.000	0.000
140	A	124	ARG	1	0.966	0.976	10.042	1.126	1.126	0.000	0.000	0.000	0.000
141	A	125	THR	0	-0.017	-0.001	9.753	-0.389	-0.389	0.000	0.000	0.000	0.000
142	A	126	ALA	0	-0.009	-0.005	11.535	0.145	0.145	0.000	0.000	0.000	0.000
143	A	127	LEU	0	0.022	0.032	12.853	-0.081	-0.081	0.000	0.000	0.000	0.000
144	A	128	VAL	0	-0.036	-0.023	12.254	0.074	0.074	0.000	0.000	0.000	0.000
145	A	129	LEU	0	0.019	-0.001	15.408	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	130	GLY	0	0.046	0.002	18.687	0.058	0.058	0.000	0.000	0.000	0.000
147	A	131	GLY	0	0.037	0.006	20.719	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	132	ASP	-1	-0.757	-0.838	24.051	0.173	0.173	0.000	0.000	0.000	0.000
149	A	133	VAL	0	0.006	0.002	27.627	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	134	VAL	0	0.027	0.002	31.074	0.005	0.005	0.000	0.000	0.000	0.000
151	A	135	ALA	0	0.042	0.014	33.571	0.000	0.000	0.000	0.000	0.000	0.000
152	A	136	ARG	1	0.743	0.872	32.256	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	137	PHE	0	-0.046	-0.021	34.215	0.002	0.002	0.000	0.000	0.000	0.000
154	A	138	TYR	0	-0.048	-0.037	35.254	0.000	0.000	0.000	0.000	0.000	0.000
155	A	139	ASP	-1	-0.781	-0.873	40.135	0.035	0.035	0.000	0.000	0.000	0.000
156	A	140	LEU	0	0.017	0.022	40.106	0.001	0.001	0.000	0.000	0.000	0.000
157	A	141	THR	0	-0.093	-0.062	44.227	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	142	ALA	0	0.030	0.033	46.698	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	143	ASP	-1	-0.822	-0.904	48.590	0.031	0.031	0.000	0.000	0.000	0.000
160	A	144	LEU	0	0.049	0.021	44.409	0.002	0.002	0.000	0.000	0.000	0.000
161	A	145	ARG	1	0.879	0.940	48.755	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	146	LYS	1	0.786	0.880	51.316	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	147	LEU	0	-0.040	0.002	47.237	0.001	0.001	0.000	0.000	0.000	0.000
164	A	148	PRO	0	0.015	0.005	47.990	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	149	PRO	0	-0.002	-0.018	44.747	0.002	0.002	0.000	0.000	0.000	0.000
166	A	150	ALA	0	-0.021	0.002	42.562	0.002	0.002	0.000	0.000	0.000	0.000
167	A	151	GLU	-1	-0.869	-0.950	42.267	0.074	0.074	0.000	0.000	0.000	0.000
168	A	152	PHE	0	0.002	0.002	42.230	0.000	0.000	0.000	0.000	0.000	0.000
169	A	153	VAL	0	0.016	0.010	37.816	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	154	ASN	0	-0.008	-0.029	36.314	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	155	TYR	0	-0.004	-0.029	36.097	0.001	0.001	0.000	0.000	0.000	0.000
172	A	156	VAL	0	-0.044	-0.009	37.276	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	157	LEU	0	-0.036	0.000	33.053	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	158	PHE	0	0.021	0.013	31.504	0.002	0.002	0.000	0.000	0.000	0.000
175	A	159	GLY	0	0.040	0.009	30.905	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	160	ASP	-1	-0.787	-0.852	30.256	0.064	0.064	0.000	0.000	0.000	0.000
177	A	161	GLY	0	-0.040	-0.040	27.225	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	162	VAL	0	-0.057	-0.022	22.620	0.021	0.021	0.000	0.000	0.000	0.000
179	A	163	GLY	0	0.023	0.004	20.351	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	164	ALA	0	-0.040	-0.006	17.827	0.033	0.033	0.000	0.000	0.000	0.000
181	A	165	ALA	0	0.024	-0.002	12.398	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	166	VAL	0	0.032	0.041	11.729	0.053	0.053	0.000	0.000	0.000	0.000
183	A	167	LEU	0	-0.032	-0.015	7.877	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	168	ARG	1	0.819	0.880	7.037	1.080	1.080	0.000	0.000	0.000	0.000
185	A	169	VAL	0	-0.014	0.003	5.121	-0.905	-0.905	0.000	0.000	0.000	0.000
186	A	170	GLY	0	0.000	0.004	3.487	0.211	0.828	0.017	-0.201	-0.433	0.000
187	A	171	GLU	-1	-0.805	-0.863	1.620	-30.853	-37.923	21.929	-8.323	-6.537	-0.082
188	A	172	VAL	0	-0.008	-0.007	3.840	1.464	1.537	0.010	0.053	-0.136	0.000
189	A	173	ALA	0	0.000	-0.005	6.637	0.172	0.172	0.000	0.000	0.000	0.000
190	A	174	GLY	0	-0.015	-0.007	9.298	0.164	0.164	0.000	0.000	0.000	0.000
191	A	175	ALA	0	0.030	0.038	6.876	0.214	0.214	0.000	0.000	0.000	0.000
192	A	176	ALA	0	0.012	0.019	7.511	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	177	ALA	0	0.001	0.013	2.404	-0.485	-0.347	1.014	-0.312	-0.840	0.002
194	A	178	LEU	0	0.010	0.002	3.317	0.464	0.851	0.034	-0.044	-0.377	-0.001
195	A	179	ARG	1	0.772	0.864	2.415	1.319	4.542	1.716	-2.088	-2.851	0.005
196	A	180	SER	0	-0.021	-0.029	5.019	1.188	1.262	-0.001	-0.001	-0.072	0.000
197	A	181	VAL	0	0.012	-0.015	7.358	-0.520	-0.520	0.000	0.000	0.000	0.000
198	A	182	PHE	0	-0.020	0.009	9.876	0.133	0.133	0.000	0.000	0.000	0.000
199	A	183	THR	0	0.020	-0.008	13.094	-0.129	-0.129	0.000	0.000	0.000	0.000
200	A	184	ARG	1	0.856	0.889	16.674	-0.741	-0.741	0.000	0.000	0.000	0.000
201	A	185	LEU	0	-0.004	0.016	19.866	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	186	VAL	0	0.018	0.006	23.213	0.008	0.008	0.000	0.000	0.000	0.000
203	A	187	GLY	0	0.014	0.009	25.859	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	188	LEU	0	0.019	0.008	29.078	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	189	GLY	0	-0.019	-0.008	30.862	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	190	ARG	1	0.851	0.931	28.144	-0.297	-0.297	0.000	0.000	0.000	0.000
207	A	191	GLU	-1	-0.850	-0.922	33.567	0.173	0.173	0.000	0.000	0.000	0.000
208	A	192	PRO	0	-0.029	-0.009	32.414	0.011	0.011	0.000	0.000	0.000	0.000
209	A	193	GLY	0	0.018	0.006	31.935	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	194	ALA	0	-0.035	-0.020	30.799	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	195	THR	0	-0.025	-0.008	32.414	0.010	0.010	0.000	0.000	0.000	0.000
212	A	196	LEU	0	-0.010	-0.011	31.781	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	197	GLU	-1	-0.838	-0.888	34.278	0.130	0.130	0.000	0.000	0.000	0.000
214	A	198	TRP	0	-0.045	-0.034	34.651	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	199	PHE	0	0.016	0.000	37.480	0.000	0.000	0.000	0.000	0.000	0.000
216	A	200	GLY	0	0.001	0.001	40.617	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	201	PRO	0	-0.045	-0.038	42.577	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	202	THR	0	-0.037	-0.029	45.274	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	203	GLU	-1	-0.814	-0.872	42.729	0.094	0.094	0.000	0.000	0.000	0.000
220	A	204	ASP	-1	-0.851	-0.937	47.182	0.066	0.066	0.000	0.000	0.000	0.000
221	A	205	ARG	1	0.892	0.938	43.994	-0.060	-0.060	0.000	0.000	0.000	0.000
222	A	206	ASN	0	-0.043	-0.006	46.080	0.000	0.000	0.000	0.000	0.000	0.000
223	A	207	ARG	1	0.767	0.875	40.439	-0.103	-0.103	0.000	0.000	0.000	0.000
224	A	208	PRO	0	0.023	-0.006	42.220	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	209	ALA	0	0.032	0.017	39.793	0.005	0.005	0.000	0.000	0.000	0.000
226	A	210	ALA	0	0.021	0.013	36.615	0.006	0.006	0.000	0.000	0.000	0.000
227	A	211	THR	0	-0.037	-0.007	36.923	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	212	GLU	-1	-0.791	-0.878	34.471	0.125	0.125	0.000	0.000	0.000	0.000
229	A	213	ASP	-1	-0.827	-0.905	35.381	0.136	0.136	0.000	0.000	0.000	0.000
230	A	214	TYR	0	0.002	-0.047	34.139	0.011	0.011	0.000	0.000	0.000	0.000
231	A	215	LYS	1	0.784	0.883	35.304	-0.117	-0.117	0.000	0.000	0.000	0.000
232	A	216	ALA	0	-0.038	-0.031	33.860	0.005	0.005	0.000	0.000	0.000	0.000
233	A	217	ILE	0	-0.012	-0.015	30.079	0.014	0.014	0.000	0.000	0.000	0.000
234	A	218	GLU	-1	-0.830	-0.893	30.946	0.136	0.136	0.000	0.000	0.000	0.000
235	A	219	ARG	1	0.868	0.945	32.462	-0.164	-0.164	0.000	0.000	0.000	0.000
236	A	220	HIS	0	-0.009	0.000	29.471	0.004	0.004	0.000	0.000	0.000	0.000
237	A	221	VAL	0	0.028	0.017	25.499	0.021	0.021	0.000	0.000	0.000	0.000
238	A	222	PRO	0	0.018	0.006	25.857	0.021	0.021	0.000	0.000	0.000	0.000
239	A	223	ASP	-1	-0.822	-0.899	26.041	0.220	0.220	0.000	0.000	0.000	0.000
240	A	224	LEU	0	-0.016	-0.010	24.234	0.022	0.022	0.000	0.000	0.000	0.000
241	A	225	ALA	0	0.011	-0.002	21.751	0.044	0.044	0.000	0.000	0.000	0.000
242	A	226	ALA	0	0.018	0.007	21.097	0.032	0.032	0.000	0.000	0.000	0.000
243	A	227	GLU	-1	-0.856	-0.922	21.965	0.443	0.443	0.000	0.000	0.000	0.000
244	A	228	VAL	0	-0.083	-0.032	16.670	0.051	0.051	0.000	0.000	0.000	0.000
245	A	229	VAL	0	0.004	0.006	17.357	0.069	0.069	0.000	0.000	0.000	0.000
246	A	230	GLU	-1	-0.820	-0.900	17.710	0.375	0.375	0.000	0.000	0.000	0.000
247	A	231	GLU	-1	-0.814	-0.861	16.149	0.784	0.784	0.000	0.000	0.000	0.000
248	A	232	LEU	0	-0.015	-0.011	11.863	0.077	0.077	0.000	0.000	0.000	0.000
249	A	233	LEU	0	0.001	0.003	13.597	0.089	0.089	0.000	0.000	0.000	0.000
250	A	234	GLY	0	-0.007	0.000	15.669	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	235	GLU	-1	-0.954	-0.965	11.009	1.815	1.815	0.000	0.000	0.000	0.000
252	A	236	LEU	0	-0.040	-0.022	8.520	0.186	0.186	0.000	0.000	0.000	0.000
253	A	237	GLY	0	-0.036	-0.002	11.794	-0.126	-0.126	0.000	0.000	0.000	0.000
254	A	238	TRP	0	-0.053	-0.033	9.000	-0.090	-0.090	0.000	0.000	0.000	0.000
255	A	239	ALA	0	0.031	0.015	15.537	0.016	0.016	0.000	0.000	0.000	0.000
256	A	240	ARG	1	0.791	0.849	18.163	-0.281	-0.281	0.000	0.000	0.000	0.000
257	A	241	ASP	-1	-0.881	-0.936	20.365	0.095	0.095	0.000	0.000	0.000	0.000
258	A	242	ASP	-1	-0.951	-0.956	16.773	0.025	0.025	0.000	0.000	0.000	0.000
259	A	243	LEU	0	-0.042	-0.027	14.640	0.005	0.005	0.000	0.000	0.000	0.000
260	A	244	ASP	-1	-0.766	-0.864	15.567	-0.150	-0.150	0.000	0.000	0.000	0.000
261	A	245	TYR	0	-0.050	-0.034	15.186	0.009	0.009	0.000	0.000	0.000	0.000
262	A	246	VAL	0	0.011	0.000	16.202	0.058	0.058	0.000	0.000	0.000	0.000
263	A	247	LEU	0	-0.005	0.002	14.367	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	248	PRO	0	-0.001	0.007	18.118	0.053	0.053	0.000	0.000	0.000	0.000
265	A	249	PRO	0	0.034	0.005	21.051	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	250	GLN	0	0.055	0.038	22.264	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	251	LEU	0	-0.002	-0.006	24.839	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	252	SER	0	0.052	0.008	28.067	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	253	GLY	0	0.037	0.043	29.701	0.006	0.006	0.000	0.000	0.000	0.000
270	A	254	ARG	1	0.831	0.900	30.946	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	255	MET	0	0.000	0.008	29.083	0.007	0.007	0.000	0.000	0.000	0.000
272	A	256	THR	0	0.016	-0.008	25.169	0.016	0.016	0.000	0.000	0.000	0.000
273	A	257	ALA	0	0.028	0.017	27.250	0.009	0.009	0.000	0.000	0.000	0.000
274	A	258	LEU	0	-0.016	-0.004	29.564	0.003	0.003	0.000	0.000	0.000	0.000
275	A	259	ILE	0	-0.003	-0.014	24.305	0.012	0.012	0.000	0.000	0.000	0.000
276	A	260	VAL	0	0.014	0.008	24.023	0.017	0.017	0.000	0.000	0.000	0.000
277	A	261	GLU	-1	-0.822	-0.907	26.011	0.144	0.144	0.000	0.000	0.000	0.000
278	A	262	ARG	1	0.776	0.871	27.224	-0.173	-0.173	0.000	0.000	0.000	0.000
279	A	263	LEU	0	0.000	0.001	20.928	0.017	0.017	0.000	0.000	0.000	0.000
280	A	264	LYS	1	0.757	0.901	23.526	-0.138	-0.138	0.000	0.000	0.000	0.000
281	A	265	LEU	0	0.038	0.024	19.391	0.013	0.013	0.000	0.000	0.000	0.000
282	A	266	PRO	0	-0.034	-0.017	23.296	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	267	GLN	0	-0.027	-0.026	22.142	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	268	ALA	0	0.003	0.032	19.323	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	269	THR	0	-0.080	-0.043	20.345	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	270	GLU	-1	-0.846	-0.898	20.154	0.089	0.089	0.000	0.000	0.000	0.000
287	A	271	VAL	0	-0.043	-0.012	17.749	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	272	SER	0	0.010	-0.041	20.528	0.037	0.037	0.000	0.000	0.000	0.000
289	A	273	CYS	0	-0.025	-0.012	23.171	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	274	VAL	0	0.035	0.038	25.252	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	275	ALA	0	-0.052	-0.025	27.609	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	276	GLU	-1	-0.871	-0.908	27.732	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	277	THR	0	0.059	0.016	25.903	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	278	GLY	0	0.039	0.029	29.080	0.000	0.000	0.000	0.000	0.000	0.000
295	A	279	ASN	0	-0.049	-0.024	27.330	0.006	0.006	0.000	0.000	0.000	0.000
296	A	280	ASN	0	0.028	0.013	24.956	0.013	0.013	0.000	0.000	0.000	0.000
297	A	281	GLY	0	0.033	0.011	25.600	0.002	0.002	0.000	0.000	0.000	0.000
298	A	282	ASN	0	-0.097	-0.071	21.626	0.044	0.044	0.000	0.000	0.000	0.000
299	A	283	GLY	0	0.021	0.022	20.595	0.005	0.005	0.000	0.000	0.000	0.000
300	A	284	ILE	0	-0.037	-0.009	20.544	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	285	VAL	0	0.059	0.031	15.185	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	286	PHE	0	0.017	0.016	14.707	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	287	LEU	0	0.012	0.001	17.440	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	288	GLN	0	-0.089	-0.061	17.787	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	289	LEU	0	0.010	0.003	11.613	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	290	GLU	-1	-0.821	-0.876	15.096	-0.160	-0.160	0.000	0.000	0.000	0.000
307	A	291	ARG	1	0.770	0.837	17.561	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	292	ALA	0	-0.011	-0.001	14.369	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	293	LEU	0	0.023	0.000	10.670	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	294	ALA	0	-0.044	-0.006	14.406	-0.055	-0.055	0.000	0.000	0.000	0.000
311	A	295	ARG	1	0.878	0.935	16.536	0.131	0.131	0.000	0.000	0.000	0.000
312	A	296	LEU	0	-0.023	0.015	9.983	0.027	0.027	0.000	0.000	0.000	0.000
313	A	297	ALA	0	0.026	0.017	12.969	-0.105	-0.105	0.000	0.000	0.000	0.000
314	A	298	GLY	0	-0.004	-0.012	11.364	-0.040	-0.040	0.000	0.000	0.000	0.000
315	A	299	GLY	0	-0.037	-0.026	10.552	0.099	0.099	0.000	0.000	0.000	0.000
316	A	300	GLN	0	-0.038	-0.012	11.726	0.087	0.087	0.000	0.000	0.000	0.000
317	A	301	ARG	1	0.850	0.912	10.475	-0.095	-0.095	0.000	0.000	0.000	0.000
318	A	302	ALA	0	-0.009	-0.014	11.224	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	303	LEU	0	0.027	0.022	11.493	0.144	0.144	0.000	0.000	0.000	0.000
320	A	304	GLY	0	0.006	0.004	13.497	-0.113	-0.113	0.000	0.000	0.000	0.000
321	A	305	VAL	0	-0.032	-0.007	14.910	0.106	0.106	0.000	0.000	0.000	0.000
322	A	306	SER	0	-0.023	-0.019	17.658	-0.073	-0.073	0.000	0.000	0.000	0.000
323	A	307	ILE	0	-0.012	0.007	19.958	0.048	0.048	0.000	0.000	0.000	0.000
324	A	308	GLU	-1	-0.730	-0.786	23.026	0.267	0.267	0.000	0.000	0.000	0.000
325	A	309	SER	0	0.016	-0.001	24.870	0.013	0.013	0.000	0.000	0.000	0.000
326	A	310	SER	0	-0.041	-0.032	26.495	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	311	LYS	1	0.902	0.933	27.592	-0.252	-0.252	0.000	0.000	0.000	0.000
328	A	312	TRP	0	0.001	-0.020	26.705	0.017	0.017	0.000	0.000	0.000	0.000
329	A	313	ILE	0	0.007	0.012	20.550	0.024	0.024	0.000	0.000	0.000	0.000
330	A	314	LYS	1	0.775	0.881	19.287	-0.573	-0.573	0.000	0.000	0.000	0.000
331	A	315	SER	0	-0.010	-0.043	16.501	0.046	0.046	0.000	0.000	0.000	0.000
332	A	316	GLY	0	0.062	0.023	14.945	-0.106	-0.106	0.000	0.000	0.000	0.000
333	A	317	PHE	0	-0.008	-0.004	9.732	0.154	0.154	0.000	0.000	0.000	0.000
334	A	318	ALA	0	0.042	0.038	8.932	-0.211	-0.211	0.000	0.000	0.000	0.000
335	A	319	LEU	0	-0.035	-0.024	6.979	0.306	0.306	0.000	0.000	0.000	0.000
336	A	320	GLU	-1	-0.739	-0.855	6.296	-0.384	-0.384	0.000	0.000	0.000	0.000
337	A	321	GLY	0	-0.035	-0.013	6.695	-0.495	-0.495	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-15:THR)