FMO DATABASE

FMODB ID: 94982

Calculation Name: 4PO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PO4

Chain ID: A

ChEMBL ID:

UniProt ID: A0A088

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2611053.473619
FMO2-HF: Nuclear repulsion	2523726.172616
FMO2-HF: Total energy	-87327.301003
FMO2-MP2: Total energy	-87578.389255

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-6.899	-0.714	15.864	-9.824	-12.228	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : -0.010

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	3	PHE	0	0.042	0.014	3.788	1.508	3.045	-0.012	-0.810	-0.715	0.003
4	A	4	ALA	0	-0.079	-0.046	6.207	0.254	0.254	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.028	0.020	7.940	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.032	-0.022	9.416	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.934	0.965	8.730	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.777	-0.899	6.442	-1.032	-1.032	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.928	-0.934	2.547	-4.721	-2.960	0.261	-0.585	-1.437	-0.007
10	A	10	LEU	0	-0.051	-0.012	1.819	1.045	-0.090	7.981	-4.399	-2.447	0.002
11	A	11	CYS	0	-0.192	-0.107	2.735	0.322	0.907	3.272	-1.325	-2.533	-0.002
12	A	12	THR	0	0.050	0.029	4.246	-0.148	-0.128	0.000	-0.017	-0.004	0.000
13	A	14	SER	0	0.024	0.015	7.214	0.113	0.113	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.029	-0.008	10.649	0.091	0.091	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.950	0.990	13.035	-0.074	-0.074	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.032	-0.040	15.707	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.953	-0.989	18.824	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.070	-0.039	20.935	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.043	0.055	15.909	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.015	0.009	14.294	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.845	-0.905	9.977	0.210	0.210	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.031	-0.032	9.395	0.072	0.072	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.020	0.010	3.121	-0.387	-0.107	0.057	-0.089	-0.248	0.000
24	A	25	ASP	-1	-0.813	-0.850	6.131	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.033	-0.066	5.852	0.081	0.081	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.027	-0.027	9.590	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.868	0.944	6.229	0.535	0.535	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.913	0.957	9.156	0.132	0.132	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.016	-0.004	5.386	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.033	0.007	9.359	0.032	0.032	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.016	-0.020	8.124	0.047	0.047	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.031	0.012	6.042	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.019	0.011	2.202	-0.822	-0.477	2.318	-0.920	-1.743	0.002
34	A	36	THR	0	0.003	-0.005	4.162	0.365	0.583	0.000	-0.039	-0.179	0.000
35	A	37	GLY	0	0.057	0.013	2.727	-1.909	-0.089	0.573	-1.037	-1.356	-0.003
36	A	38	ILE	0	-0.023	-0.010	2.434	-1.240	-0.634	1.401	-0.585	-1.423	-0.002
37	A	39	PRO	0	0.045	0.041	3.729	-0.489	-0.341	0.013	-0.018	-0.143	0.000
38	A	40	THR	0	-0.018	0.000	7.098	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.064	-0.036	10.125	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.034	-0.041	7.193	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.952	-0.981	9.799	0.107	0.107	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.953	0.998	10.860	0.019	0.019	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.025	0.013	5.283	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.036	-0.019	7.581	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.035	0.012	5.558	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.045	0.022	8.880	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.030	-0.024	11.657	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.037	-0.003	8.897	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.009	-0.023	12.183	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.020	0.035	8.856	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.044	0.013	12.920	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.002	-0.009	14.586	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.001	0.000	11.893	0.012	0.012	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.028	0.027	10.738	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.028	0.003	13.288	0.038	0.038	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.032	0.003	13.019	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.032	-0.012	9.635	0.060	0.060	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.014	0.004	9.067	0.122	0.122	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.015	0.017	11.123	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.005	-0.014	11.199	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.009	0.030	8.036	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.023	-0.020	11.801	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.930	0.962	13.895	-0.199	-0.199	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.023	0.030	9.896	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.007	-0.003	13.840	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.013	0.003	12.553	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.035	0.013	10.685	0.035	0.035	0.000	0.000	0.000	0.000
68	A	70	ASN	0	0.005	0.000	11.579	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.024	-0.011	10.819	0.021	0.021	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.747	-0.854	13.497	0.024	0.024	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.065	-0.044	14.751	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.011	0.013	11.954	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.052	-0.043	15.618	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.003	0.011	14.037	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.010	-0.004	17.869	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.031	-0.024	19.895	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.022	0.014	17.087	0.008	0.008	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.014	0.011	17.014	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.012	-0.034	20.084	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.059	0.039	21.476	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.057	-0.014	15.522	0.014	0.014	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.046	0.012	14.996	0.027	0.027	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.890	-0.934	18.000	0.136	0.136	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.070	-0.054	16.353	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.015	0.010	13.534	0.010	0.010	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.970	0.968	17.100	-0.164	-0.164	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.086	-0.060	17.873	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.041	-0.006	14.609	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.025	0.022	18.494	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.895	-0.952	17.771	0.029	0.029	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.021	0.005	16.121	0.019	0.019	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.780	0.896	16.068	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.026	0.003	16.206	0.016	0.016	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.753	-0.863	18.427	0.025	0.025	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.072	-0.039	19.017	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.012	-0.001	16.782	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.913	0.953	20.194	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.049	0.041	19.953	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.953	0.967	23.377	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.036	-0.011	25.749	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.048	0.015	23.123	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.002	0.014	22.091	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	PRO	0	0.031	0.000	25.436	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.934	0.958	26.580	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.033	-0.011	21.320	0.007	0.007	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.106	0.051	21.069	0.010	0.010	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.896	-0.952	23.927	0.075	0.075	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.921	0.960	22.621	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.020	0.001	19.464	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.010	-0.006	22.817	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.038	-0.014	22.886	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.019	0.005	20.502	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.019	0.013	23.170	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.036	0.026	21.914	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.017	0.006	21.613	0.010	0.010	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.056	-0.027	20.417	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.015	-0.026	21.203	0.008	0.008	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.800	-0.903	23.443	0.010	0.010	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.038	-0.008	23.505	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.006	0.007	21.774	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.043	-0.035	24.947	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.015	0.001	25.327	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.004	-0.014	28.563	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.065	-0.016	30.934	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.023	0.012	28.842	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.003	0.000	28.142	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.962	0.962	31.448	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.087	0.050	32.978	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.089	-0.032	27.248	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.045	0.009	26.689	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.861	-0.924	30.024	0.047	0.047	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.869	0.920	28.410	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.015	0.013	25.306	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.047	0.010	28.608	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.113	-0.075	27.427	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.001	0.034	25.301	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.919	-0.958	27.475	0.030	0.030	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.015	-0.015	25.985	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.002	0.005	26.395	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	TRP	0	0.015	0.002	25.115	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.034	0.007	26.120	0.004	0.004	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.842	0.923	27.238	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.939	-0.988	28.109	0.007	0.007	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.008	0.032	26.729	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.904	0.922	29.841	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.001	0.024	31.270	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	GLN	0	0.020	0.013	34.123	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.019	0.003	36.992	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.002	-0.003	34.245	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	PRO	0	-0.052	-0.037	34.888	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.912	-0.962	37.818	0.026	0.026	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.094	0.026	39.353	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.106	-0.035	34.303	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.021	-0.019	32.657	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.841	-0.890	35.322	0.029	0.029	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.011	0.003	33.779	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.078	-0.025	30.079	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.019	-0.018	33.599	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.917	0.948	31.422	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.000	0.026	30.732	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.937	-0.955	31.830	0.018	0.018	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.068	-0.036	30.384	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.032	0.015	30.904	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.064	-0.017	29.633	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.067	0.012	31.109	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.063	-0.042	32.925	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ASN	0	0.000	-0.001	32.494	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.059	0.025	31.255	0.002	0.002	0.000	0.000	0.000	0.000
169	A	171	PRO	0	-0.053	0.012	34.656	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	TRP	0	-0.011	-0.026	34.422	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.841	-0.925	39.623	0.012	0.012	0.000	0.000	0.000	0.000
172	A	174	CYS	0	-0.169	-0.066	40.211	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.014	0.006	45.383	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	221	CYS	0	-0.062	0.031	43.140	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.055	0.011	46.652	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.884	-0.976	41.603	0.023	0.023	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.031	0.003	41.170	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.017	-0.011	43.238	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.034	-0.019	37.948	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.027	0.017	37.787	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.882	0.962	41.087	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.034	-0.038	44.207	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.004	0.004	37.111	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.040	-0.002	39.234	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.067	-0.034	41.702	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.910	0.962	43.907	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.033	-0.021	40.000	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.004	-0.012	40.422	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.902	-0.929	41.733	0.010	0.010	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.834	0.898	39.600	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.020	0.031	34.735	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.038	0.007	34.550	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.011	-0.018	34.323	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	MET	0	0.037	0.042	35.410	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.898	-0.959	37.467	0.008	0.008	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.047	0.006	36.606	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.039	-0.007	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	GLN	0	0.050	0.004	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	ASN	0	0.032	-0.004	40.671	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.022	-0.003	41.779	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.015	-0.001	43.935	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.029	0.011	44.306	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.062	-0.026	45.840	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.082	0.034	43.741	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.038	-0.005	40.451	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.944	0.965	43.513	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.881	-0.934	45.105	0.008	0.008	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.057	-0.025	46.067	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.942	0.970	48.936	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	213	THR	0	0.065	0.007	48.906	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.937	-0.957	51.220	0.014	0.014	0.000	0.000	0.000	0.000
212	A	215	PRO	0	-0.056	-0.055	53.787	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	ILE	0	0.008	0.007	48.107	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.956	0.985	50.740	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	218	ASN	0	-0.014	0.005	51.555	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	VAL	0	-0.003	0.017	49.568	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	PRO	0	0.022	0.001	47.845	0.000	0.000	0.000	0.000	0.000	0.000

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