FMO DATABASE

FMODB ID: JLLY9

Calculation Name: 4PH0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PH0

Chain ID: A

ChEMBL ID:

UniProt ID: A7KWZ1

Base Structure: X-ray

Registration Date: 2023-06-21

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2076867.517954
FMO2-HF: Nuclear repulsion	1998046.574729
FMO2-HF: Total energy	-78820.943225
FMO2-MP2: Total energy	-79053.288435

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:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-24.243	-5.81	14.291	-11.452	-21.269	-0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.025

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	ILE	0	-0.028	-0.019	3.021	-0.571	1.288	0.072	-0.688	-1.242	0.003
4	A	4	SER	0	0.013	0.011	5.843	0.136	0.136	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.841	-0.891	9.525	-0.648	-0.648	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.017	0.017	11.987	0.057	0.057	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.023	-0.021	14.416	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.917	0.966	13.853	0.171	0.171	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.051	0.019	8.397	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.805	0.869	8.012	0.796	0.796	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.001	-0.007	2.631	-4.477	-2.988	0.560	-0.671	-1.378	0.000
12	A	12	ARG	1	0.756	0.842	2.477	0.698	3.883	0.621	-1.252	-2.555	-0.001
13	A	13	ALA	0	0.033	0.023	2.217	-7.569	-6.138	2.904	-2.237	-2.098	-0.025
14	A	14	TRP	0	0.029	0.004	2.930	-5.877	-1.886	2.622	-1.617	-4.995	-0.020
15	A	15	ALA	0	0.016	0.020	3.907	0.454	0.490	0.001	0.009	-0.046	0.000
16	A	16	LEU	0	0.027	-0.003	6.688	0.140	0.140	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.856	0.899	9.550	0.304	0.304	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.729	-0.832	4.339	-1.341	-1.126	0.000	-0.028	-0.187	0.000
19	A	19	LEU	0	0.025	0.017	5.915	0.186	0.186	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.010	-0.007	8.577	0.130	0.130	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.800	-0.864	10.668	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.050	0.039	7.237	0.051	0.051	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.917	0.969	11.580	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.884	0.921	14.007	0.032	0.032	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.920	-0.952	14.290	0.104	0.104	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.032	-0.025	14.287	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.937	-0.968	16.783	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.017	19.008	0.011	0.011	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.807	0.912	18.907	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.033	0.021	21.190	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.082	0.039	19.830	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.029	0.018	19.554	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.015	-0.018	20.980	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.029	0.008	20.425	0.036	0.036	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.057	0.029	19.565	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.029	0.032	16.251	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.004	-0.014	16.011	0.040	0.040	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.059	-0.047	15.273	0.043	0.043	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.021	-0.023	13.565	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.005	-0.002	10.839	0.039	0.039	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.900	0.953	10.405	-0.381	-0.381	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.028	0.015	11.437	0.087	0.087	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.060	0.024	7.905	0.040	0.040	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.061	-0.032	6.700	0.230	0.230	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.021	-0.009	6.524	0.319	0.319	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.061	-0.019	6.115	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.013	-0.006	2.299	-1.044	-1.026	3.323	-1.058	-2.283	-0.002
48	A	48	ASP	-1	-0.755	-0.842	2.770	-0.156	1.569	0.927	-1.136	-1.515	-0.020
49	A	49	PRO	0	-0.033	-0.016	2.299	-2.127	0.187	1.928	-1.962	-2.280	0.000
50	A	50	THR	0	-0.011	-0.030	3.217	-5.595	-5.263	0.043	0.201	-0.577	0.002
51	A	51	PRO	0	0.012	-0.022	5.791	0.037	0.117	-0.001	0.000	-0.079	0.000
52	A	52	ALA	0	0.018	0.017	6.928	-0.254	-0.254	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.811	-0.881	2.905	4.956	6.637	1.292	-1.006	-1.966	-0.004
54	A	54	LEU	0	0.023	-0.001	4.796	-0.894	-0.817	-0.001	-0.007	-0.068	0.000
55	A	55	GLU	-1	-0.915	-0.958	7.236	0.057	0.057	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.016	0.008	5.271	-0.573	-0.573	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.002	0.003	5.998	-0.194	-0.194	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.068	-0.026	9.403	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.033	-0.011	12.157	-0.120	-0.120	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.032	-0.012	11.083	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.048	-0.032	11.805	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.027	0.002	14.627	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.015	0.001	17.204	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.093	0.013	19.691	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.005	0.003	20.712	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.827	-0.904	19.754	0.176	0.176	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.089	-0.046	16.129	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.004	0.001	18.073	0.035	0.035	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.006	0.007	20.674	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.906	0.961	13.848	-0.505	-0.505	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.020	0.011	15.770	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.023	-0.017	18.270	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.001	-0.009	20.818	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.018	-0.004	14.307	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.042	-0.030	18.795	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.007	0.016	20.459	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.016	-0.002	20.363	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.023	-0.006	16.794	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.057	0.039	20.953	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.005	0.007	24.522	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.007	0.007	21.810	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.918	-0.970	22.131	0.288	0.288	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.043	-0.024	24.881	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.063	-0.032	27.112	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.068	-0.037	26.260	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.032	-0.017	23.912	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.039	-0.012	19.115	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.012	0.010	20.341	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.057	0.019	19.873	0.032	0.032	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.069	-0.019	18.944	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.052	0.012	21.069	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.050	0.016	21.782	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.021	0.006	23.056	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.076	-0.019	19.595	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.026	-0.010	18.961	0.020	0.020	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.029	-0.011	18.142	0.032	0.032	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.077	0.023	15.094	0.037	0.037	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.014	-0.026	13.087	0.110	0.110	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.027	0.040	12.521	0.116	0.116	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.028	0.016	13.086	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.010	0.006	10.222	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.009	-0.002	8.268	0.409	0.409	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.010	0.010	8.175	-0.137	-0.137	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.091	0.035	7.670	0.205	0.205	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.014	-0.024	8.711	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.021	0.009	11.044	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.091	0.034	9.597	0.149	0.149	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.852	-0.899	10.607	0.528	0.528	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.003	-0.010	13.613	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.797	0.879	5.834	-1.623	-1.623	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.013	-0.011	10.476	0.076	0.076	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.057	-0.028	11.734	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.025	-0.025	10.709	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.020	-0.040	6.538	-0.381	-0.381	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.047	-0.029	11.253	-0.144	-0.144	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.029	0.019	14.768	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.052	0.021	10.806	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.033	-0.010	12.160	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.031	0.006	14.976	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.028	0.029	17.051	-0.048	-0.048	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.062	-0.042	13.457	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.856	0.925	19.148	-0.273	-0.273	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.043	-0.014	22.083	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.007	0.010	19.930	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.018	-0.001	23.979	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.034	0.031	23.533	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.841	0.916	23.478	-0.196	-0.196	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.021	-0.009	25.243	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.006	0.002	28.292	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.073	-0.019	28.412	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.003	-0.008	30.752	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.031	-0.013	33.454	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.097	0.025	32.362	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.036	-0.012	34.319	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.059	-0.034	37.458	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.035	0.011	35.030	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.029	0.010	39.156	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.014	-0.018	41.734	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.013	0.000	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.016	-0.031	45.229	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.014	0.000	46.897	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.761	-0.833	39.425	0.064	0.064	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.031	0.011	40.736	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.039	-0.009	40.710	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.044	0.015	36.146	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.871	-0.918	36.458	0.058	0.058	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.019	-0.015	36.658	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.032	34.774	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.030	-0.007	31.338	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.818	0.881	32.263	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.003	0.003	33.032	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.004	-0.019	30.203	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.029	-0.005	27.497	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.064	0.030	28.182	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.017	-0.004	30.039	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.003	0.006	25.116	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.871	-0.938	24.923	0.195	0.195	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.012	-0.001	26.102	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.037	0.003	28.748	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.011	-0.005	28.303	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.862	-0.934	24.795	0.233	0.233	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.061	-0.015	27.617	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.040	-0.029	30.131	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.014	0.024	30.543	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.940	0.957	27.006	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.829	-0.919	30.847	0.138	0.138	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.012	0.004	33.875	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.005	0.000	34.534	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.008	0.004	32.319	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.788	-0.883	36.018	0.088	0.088	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.032	0.009	38.906	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.031	-0.011	37.267	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.022	-0.020	38.579	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.028	0.036	40.294	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.006	-0.003	43.436	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.042	-0.028	40.749	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.016	0.017	43.453	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.007	0.014	44.930	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	1.012	0.969	47.947	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.864	-0.909	49.655	0.037	0.037	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.009	0.010	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.065	-0.026	47.062	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.017	-0.006	49.430	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.028	0.029	49.269	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.019	-0.005	44.949	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.005	-0.004	49.193	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.000	0.008	52.479	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.895	0.941	47.284	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.037	0.032	51.258	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.078	-0.054	45.888	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.001	-0.008	45.561	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.015	0.003	44.827	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.021	0.020	43.259	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.081	0.037	37.620	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.045	0.020	35.741	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.004	0.014	37.243	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.004	-0.023	37.891	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.808	0.888	41.119	-0.076	-0.076	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.035	-0.027	36.027	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.059	-0.022	40.508	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.074	-0.030	42.062	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.036	-0.024	43.575	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.019	-0.008	41.614	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.003	-0.006	43.033	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.096	-0.041	45.728	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.031	0.031	46.632	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:PRO)