FMO DATABASE

FMODB ID: R9468

Calculation Name: 3DMP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DMP

Chain ID: A

ChEMBL ID:

UniProt ID: Q63VS8

Base Structure: X-ray

Registration Date: 2023-06-26

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2479471.454702
FMO2-HF: Nuclear repulsion	2396312.149709
FMO2-HF: Total energy	-83159.304993
FMO2-MP2: Total energy	-83402.877264

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-8.378	-2.641	0.085	-2.774	-3.048	-0.007

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	2	LYS	1	0.937	0.999	3.850	2.252	5.078	-0.027	-1.574	-1.225	0.001
4	A	3	GLN	0	-0.036	-0.033	6.742	0.195	0.195	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.786	-0.850	10.154	-0.734	-0.734	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.013	-0.018	13.690	0.041	0.041	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.845	0.895	16.197	0.750	0.750	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.027	-0.019	15.530	0.044	0.044	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.044	0.024	14.578	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.018	-0.025	13.952	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.001	0.024	12.425	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.027	-0.014	7.786	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.012	-0.005	7.934	0.175	0.175	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.006	-0.002	4.632	-1.558	-1.493	-0.001	-0.028	-0.036	0.000
15	A	14	ASP	-1	-0.856	-0.942	3.632	-7.756	-7.190	0.005	-0.303	-0.268	-0.002
16	A	15	HIS	0	0.071	0.048	2.993	-0.283	0.558	0.047	-0.253	-0.635	-0.001
17	A	16	PRO	0	0.057	0.011	3.896	0.655	0.779	0.004	-0.028	-0.101	0.000
18	A	17	LEU	0	-0.006	-0.012	7.362	0.186	0.186	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.005	0.017	5.209	0.272	0.272	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.002	-0.016	6.414	0.802	0.802	0.000	0.000	0.000	0.000
21	A	20	HIS	0	0.004	0.014	9.883	0.237	0.237	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.828	0.879	11.899	0.680	0.680	0.000	0.000	0.000	0.000
23	A	22	LEU	0	0.030	0.019	12.170	0.118	0.118	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.031	-0.014	13.926	0.117	0.117	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.045	-0.027	16.132	0.142	0.142	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.010	0.020	15.697	0.077	0.077	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.782	0.845	14.576	1.013	1.013	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.895	-0.927	19.665	-0.337	-0.337	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.869	0.913	22.310	0.291	0.291	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.857	-0.905	25.622	-0.252	-0.252	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.083	-0.037	21.501	0.037	0.037	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.013	-0.004	24.632	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.089	0.030	25.220	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.915	0.957	25.539	0.174	0.174	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.005	-0.004	21.164	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.023	0.021	21.159	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.861	0.912	20.549	0.229	0.229	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.889	-0.924	20.551	-0.307	-0.307	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.013	-0.002	16.600	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	39	LEU	0	0.008	0.008	15.845	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.812	0.892	16.299	0.233	0.233	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.792	-0.889	14.502	-0.485	-0.485	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.000	0.001	10.460	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.012	0.002	10.992	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.009	0.031	12.485	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.025	-0.025	8.266	0.051	0.051	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.035	-0.016	7.991	-0.174	-0.174	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.050	0.009	8.850	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.034	0.005	7.541	0.327	0.327	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.827	-0.884	3.268	-0.450	0.759	0.058	-0.585	-0.681	-0.005
51	A	50	ILE	0	-0.051	-0.012	6.271	0.348	0.348	0.000	0.000	0.000	0.000
52	A	51	THR	0	-0.069	-0.063	8.764	0.237	0.237	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.826	0.883	4.279	-1.882	-1.776	-0.001	-0.003	-0.102	0.000
54	A	53	ASN	0	-0.034	-0.014	9.442	0.288	0.288	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.010	0.003	12.327	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.012	-0.005	15.209	0.062	0.062	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.013	0.003	17.552	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.045	-0.019	20.262	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.009	-0.006	23.848	0.017	0.017	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.921	0.977	26.555	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.839	0.899	29.009	-0.124	-0.124	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.046	-0.033	28.622	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.927	-0.952	31.900	0.101	0.101	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.043	-0.023	30.467	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.001	-0.023	33.133	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.045	-0.010	33.344	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.002	0.008	33.538	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.814	-0.887	34.464	0.118	0.118	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.031	-0.024	28.453	0.011	0.011	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.801	-0.892	29.104	0.156	0.156	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.005	0.001	25.976	0.025	0.025	0.000	0.000	0.000	0.000
72	A	71	PRO	0	0.015	0.002	20.945	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.041	-0.024	22.052	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.086	0.033	16.765	0.014	0.014	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.023	-0.014	20.905	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.046	0.020	20.897	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.984	0.974	21.946	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.805	0.905	22.629	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.057	0.027	16.767	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.034	-0.011	21.432	0.014	0.014	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.030	0.034	18.085	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.027	-0.034	21.135	0.038	0.038	0.000	0.000	0.000	0.000
83	A	82	PRO	0	-0.002	0.016	22.379	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.015	0.014	22.801	0.043	0.043	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.068	-0.016	24.903	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.963	0.953	27.670	0.251	0.251	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.056	0.005	23.683	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.064	0.041	21.519	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.048	-0.031	21.693	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.040	0.021	21.681	0.011	0.011	0.000	0.000	0.000	0.000
91	A	90	MET	0	-0.054	0.001	15.586	0.015	0.015	0.000	0.000	0.000	0.000
92	A	91	SER	0	0.039	0.001	18.184	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.848	-0.899	20.542	-0.260	-0.260	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.062	0.045	17.033	0.036	0.036	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.022	-0.025	13.996	0.034	0.034	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.038	-0.014	17.253	0.056	0.056	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.948	-0.968	18.723	-0.196	-0.196	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.053	-0.012	12.988	0.052	0.052	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.064	-0.042	15.565	0.075	0.075	0.000	0.000	0.000	0.000
100	A	99	PRO	0	0.057	0.034	19.263	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.129	-0.065	22.815	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.006	0.016	21.148	0.012	0.012	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.909	0.955	23.303	0.074	0.074	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.052	0.028	24.154	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.045	-0.020	25.360	0.023	0.023	0.000	0.000	0.000	0.000
106	A	105	HIS	0	-0.002	-0.013	26.126	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.026	0.011	25.591	0.023	0.023	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.005	0.001	27.945	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.003	-0.047	29.112	0.019	0.019	0.000	0.000	0.000	0.000
110	A	109	TYR	0	0.006	0.004	29.486	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.925	0.993	30.972	0.173	0.173	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.100	-0.014	31.267	0.015	0.015	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.842	-0.930	32.174	-0.250	-0.250	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.900	-0.945	32.083	-0.259	-0.259	0.000	0.000	0.000	0.000
115	A	114	HIS	0	-0.009	-0.008	33.619	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.906	0.948	34.658	0.172	0.172	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.094	0.048	31.224	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.089	-0.053	33.022	0.019	0.019	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.689	-0.816	32.408	-0.186	-0.186	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.040	-0.016	31.094	0.017	0.017	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.024	-0.011	32.828	0.013	0.013	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.044	0.042	30.616	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.840	0.913	30.971	0.160	0.160	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.057	0.034	27.261	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.010	0.003	26.502	0.014	0.014	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.882	-0.934	29.624	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.021	0.007	28.293	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.904	-0.965	27.747	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.920	-0.932	25.724	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.830	0.917	23.653	0.098	0.098	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.032	0.026	17.494	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.022	-0.020	20.864	0.009	0.009	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.024	0.004	15.050	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.005	0.004	18.442	0.025	0.025	0.000	0.000	0.000	0.000
135	A	134	CYS	0	-0.055	-0.022	17.945	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.807	-0.943	18.509	-0.424	-0.424	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.025	0.013	17.818	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.016	-0.001	17.699	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.001	0.006	18.672	0.056	0.056	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.039	0.008	20.642	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.092	0.035	23.270	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.066	0.033	23.390	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	TYR	0	0.025	0.007	24.388	0.001	0.001	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.015	0.006	25.259	0.015	0.015	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.013	0.010	21.433	0.015	0.015	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.052	0.028	23.508	0.010	0.010	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.017	0.011	25.214	0.035	0.035	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.020	-0.016	24.295	0.025	0.025	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.020	0.011	20.510	0.018	0.018	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.851	-0.932	24.818	-0.225	-0.225	0.000	0.000	0.000	0.000
151	A	150	VAL	0	-0.130	-0.055	28.209	0.027	0.027	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.020	0.001	24.119	0.022	0.022	0.000	0.000	0.000	0.000
153	A	152	LYS	1	0.958	0.984	24.641	0.280	0.280	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.798	0.891	28.409	0.208	0.208	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.727	0.835	30.796	0.176	0.176	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.015	0.008	31.112	0.011	0.011	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.061	-0.018	25.675	0.010	0.010	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.036	0.013	24.700	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.046	0.020	22.352	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.859	-0.943	20.149	-0.182	-0.182	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.768	0.895	19.428	0.119	0.119	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.022	-0.012	19.902	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.018	-0.002	14.175	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	163	PHE	0	0.012	0.008	16.120	0.066	0.066	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.002	0.001	11.760	-0.121	-0.121	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.030	0.005	14.209	0.136	0.136	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.042	-0.018	13.336	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.014	-0.008	13.366	-0.201	-0.201	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.004	0.009	15.890	0.101	0.101	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.020	0.023	17.560	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	170	PRO	0	0.004	-0.010	18.940	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.819	-0.920	20.446	-0.479	-0.479	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.055	0.026	22.337	0.033	0.033	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.057	-0.038	16.961	0.009	0.009	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.050	-0.025	20.082	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.024	0.019	22.887	0.032	0.032	0.000	0.000	0.000	0.000
177	A	176	PHE	0	-0.056	-0.033	18.627	0.021	0.021	0.000	0.000	0.000	0.000
178	A	177	GLN	0	-0.019	-0.027	19.376	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	178	ASP	-1	-0.879	-0.920	21.951	-0.298	-0.298	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.055	-0.010	25.531	0.030	0.030	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.070	-0.052	22.234	0.045	0.045	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.066	0.050	21.286	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.935	-0.963	19.702	-0.270	-0.270	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.071	-0.029	18.370	0.013	0.013	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.930	0.980	12.566	0.329	0.329	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.005	0.013	14.483	0.031	0.031	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.009	-0.029	8.368	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.006	0.007	10.354	0.199	0.199	0.000	0.000	0.000	0.000
189	A	188	ALA	0	0.024	0.004	8.880	-0.577	-0.577	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.093	-0.069	9.577	-0.324	-0.324	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.022	0.001	12.074	0.134	0.134	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.747	-0.822	14.593	-0.999	-0.999	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.024	-0.045	17.324	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	193	HIS	0	-0.024	0.009	20.191	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.038	-0.004	23.446	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.853	-0.934	25.991	-0.327	-0.327	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.916	-0.965	28.883	-0.265	-0.265	0.000	0.000	0.000	0.000
198	A	197	HIS	0	-0.097	-0.043	31.200	0.016	0.016	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.029	-0.004	28.485	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.029	-0.038	25.988	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.040	-0.030	19.585	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	VAL	0	-0.008	0.038	22.815	0.009	0.009	0.000	0.000	0.000	0.000
203	A	202	PRO	0	-0.006	-0.038	19.026	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.009	0.013	19.302	0.037	0.037	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.006	-0.025	17.306	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.034	0.029	21.254	0.041	0.041	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.772	-0.862	24.455	-0.368	-0.368	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.020	-0.003	22.758	0.007	0.007	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.003	-0.010	24.508	0.013	0.013	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.843	-0.928	27.586	-0.256	-0.256	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.764	0.882	22.516	0.456	0.456	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.042	-0.019	22.188	0.009	0.009	0.000	0.000	0.000	0.000
213	A	212	PHE	0	-0.092	-0.052	26.163	0.021	0.021	0.000	0.000	0.000	0.000
214	A	213	GLY	0	-0.005	0.028	29.905	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)