FMO DATABASE

FMODB ID: 89KLY

Calculation Name: 5UPB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UPB

Chain ID: A

ChEMBL ID:

UniProt ID: A5VE83

Base Structure: X-ray

Registration Date: 2023-09-23

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3133503.667208
FMO2-HF: Nuclear repulsion	3036914.052029
FMO2-HF: Total energy	-96589.615179
FMO2-MP2: Total energy	-96872.117588

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
-16.673	-11.501	11.725	-8.941	-7.956	-0.076

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.014

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	6	HIS	0	0.009	0.008	3.893	-1.771	-0.332	-0.014	-0.857	-0.569	0.004
4	A	7	PHE	0	0.002	0.014	6.728	0.217	0.217	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.058	0.023	3.758	-0.173	0.042	0.003	-0.050	-0.169	0.000
6	A	9	THR	0	-0.017	-0.012	5.541	0.193	0.193	0.000	0.000	0.000	0.000
7	A	10	PRO	0	-0.004	-0.010	6.304	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.019	-0.013	8.175	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.036	0.030	4.211	-0.058	0.006	-0.001	-0.011	-0.051	0.000
10	A	13	GLN	0	-0.002	-0.012	4.906	-0.003	0.052	-0.001	-0.001	-0.052	0.000
11	A	14	ALA	0	-0.027	-0.009	6.637	0.076	0.076	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.049	-0.018	2.895	-1.707	-0.167	0.391	-0.904	-1.027	-0.009
13	A	16	LEU	0	-0.045	-0.034	5.104	0.133	0.249	-0.001	-0.004	-0.111	0.000
14	A	17	VAL	0	-0.027	-0.019	4.612	-0.218	-0.078	-0.001	-0.040	-0.099	0.000
15	A	18	ASP	-1	-0.769	-0.869	2.139	-0.545	0.807	4.151	-3.480	-2.023	-0.023
16	A	19	ASP	-1	-0.920	-0.961	1.969	-11.543	-11.353	7.193	-3.555	-3.828	-0.048
17	A	20	ALA	0	0.019	0.029	3.890	-0.540	-0.479	0.005	-0.039	-0.027	0.000
18	A	21	LEU	0	-0.023	-0.017	7.021	0.295	0.295	0.000	0.000	0.000	0.000
19	A	22	TYR	0	-0.043	-0.043	7.229	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.019	0.008	12.234	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.030	-0.037	12.514	0.034	0.034	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.029	-0.013	18.098	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.026	-0.013	21.191	0.011	0.011	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.780	-0.855	23.304	0.090	0.090	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.015	0.004	24.807	0.014	0.014	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.012	0.030	27.894	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.026	-0.021	28.970	0.012	0.012	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.032	0.021	31.283	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.007	0.001	30.484	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.000	-0.002	33.700	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.820	0.887	36.026	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	35	CYS	0	0.003	0.014	34.982	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.753	-0.882	37.861	0.070	0.070	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.010	-0.011	36.459	0.005	0.005	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.039	-0.014	36.032	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.822	0.898	35.882	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.009	0.007	32.183	0.006	0.006	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.026	0.008	31.193	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.018	-0.007	31.568	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.015	-0.007	28.324	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.076	-0.018	26.970	0.015	0.015	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.001	0.013	23.074	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.019	-0.008	25.951	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.038	0.021	25.960	0.010	0.010	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.037	-0.010	23.776	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.866	0.945	28.089	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.014	-0.023	31.316	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.011	0.007	32.880	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.816	-0.924	34.697	0.079	0.079	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.047	0.028	35.914	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.041	-0.002	33.161	0.003	0.003	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.045	-0.018	31.486	0.009	0.009	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.034	-0.017	25.988	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.047	0.044	29.173	0.010	0.010	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.066	-0.050	21.068	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.016	-0.005	26.429	0.006	0.006	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.011	0.002	24.715	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.000	0.009	23.202	0.009	0.009	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.014	-0.020	18.884	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.025	0.018	17.830	0.011	0.011	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.027	-0.006	13.939	0.035	0.035	0.000	0.000	0.000	0.000
62	A	65	THR	0	-0.018	-0.012	13.688	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.042	0.009	9.479	0.059	0.059	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.822	-0.892	11.604	0.056	0.056	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.885	-0.923	8.661	-0.204	-0.204	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.052	-0.022	7.818	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.030	0.007	12.567	0.032	0.032	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.018	-0.012	16.018	0.010	0.010	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.029	0.016	13.175	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	MET	0	0.019	0.001	15.212	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.041	-0.015	17.734	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.905	0.937	17.403	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.016	0.010	12.917	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.060	0.041	16.142	0.024	0.024	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.001	-0.008	17.868	0.017	0.017	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.016	0.011	13.728	0.018	0.018	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.033	0.026	13.171	0.037	0.037	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.024	-0.016	15.638	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.040	-0.008	15.900	0.027	0.027	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.031	-0.025	18.830	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.812	-0.897	18.080	0.351	0.351	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.003	0.004	21.836	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.005	0.005	23.222	0.016	0.016	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.002	0.011	25.194	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.022	-0.010	25.389	0.017	0.017	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.029	0.009	27.142	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.007	-0.001	28.072	0.011	0.011	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.045	-0.020	27.221	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.008	-0.001	29.357	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	HIS	0	-0.033	-0.012	25.615	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.020	0.004	28.277	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.921	-0.963	31.250	0.080	0.080	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.811	0.877	22.901	-0.146	-0.146	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.035	0.006	28.372	0.009	0.009	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.021	0.000	25.931	0.005	0.005	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.030	-0.031	25.077	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	100	PHE	0	0.065	0.030	21.554	0.019	0.019	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.024	-0.002	20.266	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.022	-0.002	22.509	0.015	0.015	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.012	0.009	23.871	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.017	0.008	19.657	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	105	TRP	0	-0.044	-0.034	21.395	0.010	0.010	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.007	-0.013	16.477	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.786	-0.884	19.362	0.198	0.198	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.810	0.899	14.529	-0.219	-0.219	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.819	-0.917	11.953	0.304	0.304	0.000	0.000	0.000	0.000
107	A	110	TRP	0	0.031	0.023	9.578	0.100	0.100	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.006	-0.004	10.186	0.197	0.197	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.017	0.005	12.778	0.036	0.036	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.002	-0.003	7.789	0.028	0.028	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.908	0.954	8.908	-0.555	-0.555	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.009	-0.002	9.755	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	116	TRP	0	-0.026	-0.028	12.295	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.027	-0.011	6.042	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.006	-0.008	10.137	0.051	0.051	0.000	0.000	0.000	0.000
116	A	119	GLY	0	-0.007	-0.003	12.630	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	120	TYR	0	-0.001	-0.006	15.229	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.006	0.000	16.757	0.037	0.037	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.811	0.916	15.584	-0.440	-0.440	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.833	0.921	18.028	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.030	0.013	16.266	0.008	0.008	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.012	-0.016	20.061	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.020	0.006	22.712	0.006	0.006	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.001	-0.003	22.132	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.059	-0.032	25.850	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.022	0.026	27.676	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.026	-0.014	29.222	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.870	0.904	30.536	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.011	0.014	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	HIS	0	0.066	0.021	33.711	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.009	-0.021	35.068	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	TYR	0	0.000	-0.004	36.436	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	ASN	0	-0.008	0.002	39.400	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.020	-0.002	41.019	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.037	-0.006	43.908	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	THR	0	-0.032	-0.027	40.997	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.024	0.001	41.869	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.026	0.022	38.361	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.023	-0.013	34.248	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.919	0.969	38.795	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.894	-0.947	42.235	0.046	0.046	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.007	-0.005	44.711	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.065	-0.017	40.025	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.002	0.004	40.058	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.029	-0.016	33.619	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.009	0.002	34.551	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.008	-0.002	31.042	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.042	-0.011	30.224	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	CYS	0	0.000	0.020	26.643	0.010	0.010	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.036	0.015	27.652	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.824	0.893	23.638	-0.125	-0.125	0.000	0.000	0.000	0.000
152	A	155	HIS	0	-0.076	-0.045	26.207	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.017	0.018	29.264	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.006	0.007	31.543	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.003	-0.011	31.151	0.007	0.007	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.042	-0.006	26.454	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	PHE	0	0.037	-0.002	27.813	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.819	0.904	31.705	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.001	-0.001	30.899	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.005	-0.015	34.431	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.062	-0.007	36.029	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.019	0.003	38.418	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.059	-0.025	38.802	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.007	-0.024	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.806	0.870	40.362	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.041	0.023	40.089	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.009	-0.008	38.419	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.874	-0.935	36.535	0.064	0.064	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.024	0.000	33.842	0.004	0.004	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.010	0.010	34.790	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.796	-0.867	36.355	0.068	0.068	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.035	-0.004	30.136	0.004	0.004	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.926	0.971	32.955	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.019	-0.007	29.163	0.007	0.007	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.796	0.884	27.969	-0.122	-0.122	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.024	0.002	26.104	0.011	0.011	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.070	0.050	23.016	0.015	0.015	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.046	-0.030	20.175	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.027	0.015	19.870	0.027	0.027	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.034	0.007	18.194	0.006	0.006	0.000	0.000	0.000	0.000
181	A	184	HIS	0	-0.051	-0.035	18.857	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.871	0.934	8.903	-0.702	-0.702	0.000	0.000	0.000	0.000
183	A	186	HIS	0	0.011	-0.006	15.634	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	187	TRP	0	0.016	0.003	13.558	0.064	0.064	0.000	0.000	0.000	0.000
185	A	188	PRO	0	0.000	0.009	16.109	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.016	0.011	18.951	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	190	LEU	0	0.002	-0.005	19.971	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	HIS	0	0.019	0.019	22.278	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.003	-0.007	22.916	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.029	-0.023	23.221	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	194	GLN	0	-0.021	-0.001	18.548	0.004	0.004	0.000	0.000	0.000	0.000
192	A	195	THR	0	0.015	-0.002	16.063	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.016	0.008	16.588	0.013	0.013	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.023	-0.020	13.021	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	SER	0	0.009	-0.005	16.452	0.014	0.014	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.859	-0.897	14.282	0.276	0.276	0.000	0.000	0.000	0.000
197	A	200	LEU	0	0.029	0.028	18.356	0.036	0.036	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.022	-0.015	14.806	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.740	-0.830	17.880	0.161	0.161	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.014	-0.001	14.870	0.025	0.025	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.041	-0.045	17.369	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.885	0.944	17.509	-0.181	-0.181	0.000	0.000	0.000	0.000
203	A	206	SER	0	0.002	-0.003	17.175	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.863	-0.925	19.193	0.099	0.099	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.032	-0.020	20.920	0.026	0.026	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.876	0.935	23.636	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.015	0.000	25.863	0.012	0.012	0.000	0.000	0.000	0.000
208	A	211	GLY	0	-0.003	-0.006	28.622	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.834	-0.913	31.428	0.084	0.084	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.043	0.000	32.613	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	TRP	0	0.003	0.002	34.871	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	215	ALA	0	0.031	0.016	36.592	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.006	-0.008	39.044	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.883	-0.914	40.860	0.055	0.055	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.015	-0.007	38.201	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.031	-0.002	37.503	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.020	-0.004	33.954	0.006	0.006	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.866	-0.919	36.110	0.063	0.063	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.000	0.001	32.987	0.005	0.005	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.008	0.014	34.149	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.045	-0.057	34.561	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.015	-0.012	31.231	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	226	PRO	0	-0.016	0.002	32.633	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.818	-0.888	27.186	0.111	0.111	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.771	-0.873	26.580	0.159	0.159	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.055	0.026	29.685	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.021	0.028	29.774	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.805	-0.894	32.545	0.085	0.085	0.000	0.000	0.000	0.000
229	A	232	CYS	0	-0.105	-0.049	32.547	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	233	PHE	0	0.030	-0.011	29.245	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.035	-0.009	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.889	-0.921	37.945	0.059	0.059	0.000	0.000	0.000	0.000
233	A	236	HIS	0	-0.045	-0.052	37.363	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.826	-0.885	40.078	0.061	0.061	0.000	0.000	0.000	0.000
235	A	238	VAL	0	0.004	-0.016	38.615	0.005	0.005	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.065	-0.017	37.112	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.008	-0.019	37.850	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.027	0.017	36.205	0.005	0.005	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.010	-0.006	32.722	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	THR	0	-0.019	-0.019	31.907	0.005	0.005	0.000	0.000	0.000	0.000
241	A	244	TYR	0	-0.021	-0.023	27.174	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.004	-0.008	27.869	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.048	-0.035	21.634	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	247	GLY	0	0.043	0.015	21.954	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	PHE	0	-0.037	-0.014	16.658	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.784	0.849	15.961	-0.115	-0.115	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.035	-0.012	12.702	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.080	0.043	10.427	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.002	0.008	9.905	0.114	0.114	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.039	-0.020	10.374	-0.157	-0.157	0.000	0.000	0.000	0.000
251	A	254	THR	0	-0.026	-0.010	13.264	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.845	0.892	15.519	-0.170	-0.170	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.030	0.005	17.071	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.821	-0.909	20.892	0.111	0.111	0.000	0.000	0.000	0.000
255	A	258	SER	0	0.003	-0.005	20.670	0.025	0.025	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.027	0.017	21.265	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)