FMO DATABASE

FMODB ID: ZYZKN

Calculation Name: 3MH9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MH9

Chain ID: C

ChEMBL ID:

UniProt ID: P9WK45

Base Structure: X-ray

Registration Date: 2023-03-14

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2072123.633711
FMO2-HF: Nuclear repulsion	1997720.665208
FMO2-HF: Total energy	-74402.968503
FMO2-MP2: Total energy	-74623.708392

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(C:34:SER)

Summations of interaction energy for fragment #1(C:34: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.
-7.972	-3.429	0.923	-2.247	-3.22	-0.008

Interaction energy analysis for fragmet #1(C:34:SER)

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 : 0.001

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	C	36	GLY	0	0.023	0.014	3.872	-1.507	-0.203	-0.014	-0.610	-0.680	0.002
4	C	37	PRO	0	0.025	0.013	4.599	-0.038	-0.068	-0.001	-0.011	0.042	0.000
5	C	38	LEU	0	-0.002	0.016	4.700	0.073	0.135	-0.001	-0.014	-0.047	0.000
6	C	39	PRO	0	0.010	0.015	7.731	-0.101	-0.101	0.000	0.000	0.000	0.000
7	C	40	ASP	-1	-0.904	-0.958	11.507	0.089	0.089	0.000	0.000	0.000	0.000
8	C	41	ALA	0	-0.015	-0.022	13.475	-0.012	-0.012	0.000	0.000	0.000	0.000
9	C	42	LYS	1	0.923	0.979	14.693	-0.029	-0.029	0.000	0.000	0.000	0.000
10	C	43	PRO	0	0.112	0.048	17.306	-0.008	-0.008	0.000	0.000	0.000	0.000
11	C	44	LEU	0	0.046	0.033	12.051	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	45	VAL	0	0.024	0.007	16.358	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	46	GLU	-1	-0.928	-0.947	18.419	-0.014	-0.014	0.000	0.000	0.000	0.000
14	C	47	GLU	-1	-0.896	-0.969	18.000	-0.024	-0.024	0.000	0.000	0.000	0.000
15	C	48	ALA	0	0.045	0.020	17.597	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	49	THR	0	-0.063	-0.033	19.724	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	50	ALA	0	-0.036	-0.018	23.015	-0.001	-0.001	0.000	0.000	0.000	0.000
18	C	51	GLN	0	-0.042	-0.021	20.701	0.001	0.001	0.000	0.000	0.000	0.000
19	C	52	THR	0	-0.043	-0.045	21.593	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	53	LYS	1	0.805	0.882	24.020	0.037	0.037	0.000	0.000	0.000	0.000
21	C	54	ALA	0	-0.012	0.008	26.758	0.003	0.003	0.000	0.000	0.000	0.000
22	C	55	LEU	0	-0.028	0.003	22.728	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	56	LYS	1	0.879	0.939	26.669	0.040	0.040	0.000	0.000	0.000	0.000
24	C	57	SER	0	-0.018	-0.032	28.012	0.002	0.002	0.000	0.000	0.000	0.000
25	C	58	ALA	0	0.023	0.010	23.377	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	59	HIS	0	-0.043	-0.019	21.654	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	60	MET	0	-0.025	-0.027	22.576	-0.011	-0.011	0.000	0.000	0.000	0.000
28	C	61	VAL	0	0.018	0.013	20.488	0.008	0.008	0.000	0.000	0.000	0.000
29	C	62	LEU	0	-0.024	-0.004	21.531	-0.011	-0.011	0.000	0.000	0.000	0.000
30	C	63	THR	0	0.038	0.003	21.040	0.000	0.000	0.000	0.000	0.000	0.000
31	C	64	VAL	0	-0.038	-0.019	23.261	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	65	ASN	0	-0.033	-0.003	19.169	0.000	0.000	0.000	0.000	0.000	0.000
33	C	66	GLY	0	0.010	0.006	23.561	0.006	0.006	0.000	0.000	0.000	0.000
34	C	67	LYS	1	0.835	0.900	26.363	0.056	0.056	0.000	0.000	0.000	0.000
35	C	68	ILE	0	0.066	0.039	26.122	0.002	0.002	0.000	0.000	0.000	0.000
36	C	69	PRO	0	-0.032	-0.034	30.332	0.001	0.001	0.000	0.000	0.000	0.000
37	C	70	GLY	0	0.038	0.017	33.658	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	71	LEU	0	0.020	0.029	28.911	0.001	0.001	0.000	0.000	0.000	0.000
39	C	72	SER	0	0.006	0.002	32.913	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	73	LEU	0	0.002	0.006	28.297	0.000	0.000	0.000	0.000	0.000	0.000
41	C	74	LYS	1	0.817	0.908	27.953	0.061	0.061	0.000	0.000	0.000	0.000
42	C	75	THR	0	0.021	-0.010	24.403	-0.009	-0.009	0.000	0.000	0.000	0.000
43	C	76	LEU	0	-0.038	-0.008	25.758	0.009	0.009	0.000	0.000	0.000	0.000
44	C	77	SER	0	-0.044	-0.013	24.946	-0.012	-0.012	0.000	0.000	0.000	0.000
45	C	78	GLY	0	0.076	0.027	25.917	0.010	0.010	0.000	0.000	0.000	0.000
46	C	79	ASP	-1	-0.835	-0.849	26.327	-0.093	-0.093	0.000	0.000	0.000	0.000
47	C	80	LEU	0	0.024	0.013	28.332	0.006	0.006	0.000	0.000	0.000	0.000
48	C	81	THR	0	-0.002	-0.014	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	82	THR	0	0.024	0.019	31.347	0.003	0.003	0.000	0.000	0.000	0.000
50	C	83	ASN	0	-0.007	0.011	33.812	0.001	0.001	0.000	0.000	0.000	0.000
51	C	84	PRO	0	0.005	-0.011	36.964	0.001	0.001	0.000	0.000	0.000	0.000
52	C	85	THR	0	0.016	-0.014	35.263	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	86	ALA	0	-0.045	-0.006	35.082	0.002	0.002	0.000	0.000	0.000	0.000
54	C	87	ALA	0	0.006	-0.003	32.367	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	88	THR	0	0.005	0.000	31.768	0.004	0.004	0.000	0.000	0.000	0.000
56	C	89	GLY	0	0.048	0.019	30.567	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	90	ASN	0	0.008	0.030	28.969	0.000	0.000	0.000	0.000	0.000	0.000
58	C	91	TRP	0	0.020	-0.002	29.684	-0.007	-0.007	0.000	0.000	0.000	0.000
59	C	92	LYS	1	0.858	0.928	28.938	0.067	0.067	0.000	0.000	0.000	0.000
60	C	93	LEU	0	0.005	-0.005	30.746	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	94	THR	0	-0.025	-0.039	33.186	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	95	LEU	0	-0.010	-0.010	35.188	0.001	0.001	0.000	0.000	0.000	0.000
63	C	96	GLY	0	-0.008	-0.004	38.930	0.002	0.002	0.000	0.000	0.000	0.000
64	C	97	GLY	0	0.008	0.007	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	98	SER	0	-0.038	-0.029	37.998	0.002	0.002	0.000	0.000	0.000	0.000
66	C	99	ASP	-1	-0.764	-0.844	32.018	-0.059	-0.059	0.000	0.000	0.000	0.000
67	C	100	ILE	0	-0.029	-0.021	35.073	0.003	0.003	0.000	0.000	0.000	0.000
68	C	101	ASP	-1	-0.805	-0.880	32.286	-0.063	-0.063	0.000	0.000	0.000	0.000
69	C	102	ALA	0	-0.040	-0.019	34.099	0.004	0.004	0.000	0.000	0.000	0.000
70	C	103	ASP	-1	-0.865	-0.931	33.854	-0.056	-0.056	0.000	0.000	0.000	0.000
71	C	104	PHE	0	-0.050	-0.034	30.802	0.003	0.003	0.000	0.000	0.000	0.000
72	C	105	VAL	0	-0.009	-0.015	34.999	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	106	VAL	0	-0.028	-0.004	36.172	0.002	0.002	0.000	0.000	0.000	0.000
74	C	107	PHE	0	0.013	-0.008	37.624	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	108	ASP	-1	-0.817	-0.907	40.431	-0.027	-0.027	0.000	0.000	0.000	0.000
76	C	109	GLY	0	0.006	0.008	40.657	0.001	0.001	0.000	0.000	0.000	0.000
77	C	110	ILE	0	-0.049	-0.007	41.683	0.000	0.000	0.000	0.000	0.000	0.000
78	C	111	LEU	0	0.018	0.004	37.593	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	112	TYR	0	-0.041	-0.044	39.730	0.002	0.002	0.000	0.000	0.000	0.000
80	C	113	ALA	0	0.038	0.008	38.587	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	114	THR	0	-0.039	-0.016	38.514	0.002	0.002	0.000	0.000	0.000	0.000
82	C	115	LEU	0	0.026	0.030	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	116	THR	0	0.008	0.001	42.224	0.000	0.000	0.000	0.000	0.000	0.000
84	C	117	PRO	0	0.071	0.015	39.379	0.000	0.000	0.000	0.000	0.000	0.000
85	C	118	ASN	0	-0.015	-0.009	38.876	0.001	0.001	0.000	0.000	0.000	0.000
86	C	119	GLN	0	-0.085	-0.032	41.505	0.003	0.003	0.000	0.000	0.000	0.000
87	C	120	TRP	0	0.016	0.009	37.051	0.000	0.000	0.000	0.000	0.000	0.000
88	C	121	SER	0	-0.065	-0.027	43.442	0.002	0.002	0.000	0.000	0.000	0.000
89	C	122	ASP	-1	-0.814	-0.905	43.676	-0.030	-0.030	0.000	0.000	0.000	0.000
90	C	123	PHE	0	-0.050	-0.030	42.452	0.001	0.001	0.000	0.000	0.000	0.000
91	C	124	GLY	0	0.042	0.038	44.540	0.000	0.000	0.000	0.000	0.000	0.000
92	C	125	PRO	0	0.000	-0.010	43.536	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	126	ALA	0	0.031	0.006	37.977	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	127	ALA	0	-0.036	-0.027	39.029	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	128	ASP	-1	-0.904	-0.939	40.203	-0.029	-0.029	0.000	0.000	0.000	0.000
96	C	129	ILE	0	-0.095	-0.040	37.331	0.000	0.000	0.000	0.000	0.000	0.000
97	C	130	TYR	0	-0.067	-0.062	30.327	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	131	ASP	-1	-0.814	-0.895	35.858	-0.043	-0.043	0.000	0.000	0.000	0.000
99	C	132	PRO	0	0.012	-0.007	31.823	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	133	ALA	0	0.010	0.000	31.155	-0.004	-0.004	0.000	0.000	0.000	0.000
101	C	134	GLN	0	-0.063	-0.031	31.838	0.001	0.001	0.000	0.000	0.000	0.000
102	C	135	VAL	0	0.040	0.020	25.987	0.000	0.000	0.000	0.000	0.000	0.000
103	C	136	LEU	0	-0.018	-0.019	25.127	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	137	ASN	0	0.019	0.031	28.564	0.003	0.003	0.000	0.000	0.000	0.000
105	C	138	PRO	0	0.046	0.012	29.437	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	139	ASP	-1	-0.882	-0.942	29.718	-0.033	-0.033	0.000	0.000	0.000	0.000
107	C	140	THR	0	-0.062	-0.028	31.445	0.002	0.002	0.000	0.000	0.000	0.000
108	C	141	GLY	0	0.033	0.032	28.246	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	142	LEU	0	-0.009	-0.034	21.762	0.002	0.002	0.000	0.000	0.000	0.000
110	C	143	ALA	0	0.005	0.013	23.657	0.000	0.000	0.000	0.000	0.000	0.000
111	C	144	ASN	0	0.005	0.009	25.543	0.006	0.006	0.000	0.000	0.000	0.000
112	C	145	VAL	0	-0.021	-0.013	22.220	0.003	0.003	0.000	0.000	0.000	0.000
113	C	146	LEU	0	-0.020	-0.012	18.816	0.002	0.002	0.000	0.000	0.000	0.000
114	C	147	ALA	0	0.003	0.007	22.482	0.006	0.006	0.000	0.000	0.000	0.000
115	C	148	ASN	0	-0.050	-0.011	25.073	0.006	0.006	0.000	0.000	0.000	0.000
116	C	149	PHE	0	-0.033	-0.008	16.870	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	150	ALA	0	0.032	0.019	21.654	0.006	0.006	0.000	0.000	0.000	0.000
118	C	151	ASP	-1	-0.913	-0.959	20.534	-0.016	-0.016	0.000	0.000	0.000	0.000
119	C	152	ALA	0	-0.008	0.012	17.328	0.005	0.005	0.000	0.000	0.000	0.000
120	C	153	LYS	1	0.893	0.933	12.022	-0.055	-0.055	0.000	0.000	0.000	0.000
121	C	154	ALA	0	0.034	0.019	9.632	-0.017	-0.017	0.000	0.000	0.000	0.000
122	C	155	GLU	-1	-0.838	-0.885	8.846	0.075	0.075	0.000	0.000	0.000	0.000
123	C	156	GLY	0	-0.024	-0.020	4.876	-0.051	0.025	-0.001	-0.009	-0.067	0.000
124	C	157	ARG	1	0.731	0.828	2.423	-1.367	0.008	0.456	-0.628	-1.203	0.001
125	C	158	ASP	-1	-0.763	-0.853	2.786	-5.697	-3.941	0.484	-0.975	-1.265	-0.011
126	C	159	THR	0	-0.016	-0.006	5.444	0.239	0.239	0.000	0.000	0.000	0.000
127	C	160	ILE	0	0.015	0.010	7.198	0.133	0.133	0.000	0.000	0.000	0.000
128	C	161	ASN	0	-0.023	-0.021	10.943	0.045	0.045	0.000	0.000	0.000	0.000
129	C	162	GLY	0	0.010	0.011	11.653	0.053	0.053	0.000	0.000	0.000	0.000
130	C	163	GLN	0	0.006	0.012	11.096	0.050	0.050	0.000	0.000	0.000	0.000
131	C	164	ASN	0	-0.009	-0.007	6.963	-0.311	-0.311	0.000	0.000	0.000	0.000
132	C	165	THR	0	-0.042	-0.024	7.338	0.256	0.256	0.000	0.000	0.000	0.000
133	C	166	ILE	0	0.008	0.003	6.857	-0.168	-0.168	0.000	0.000	0.000	0.000
134	C	167	ARG	1	0.826	0.909	5.818	0.275	0.275	0.000	0.000	0.000	0.000
135	C	168	ILE	0	-0.007	-0.013	9.210	0.167	0.167	0.000	0.000	0.000	0.000
136	C	169	SER	0	-0.022	-0.027	12.480	-0.051	-0.051	0.000	0.000	0.000	0.000
137	C	170	GLY	0	0.083	0.016	15.060	0.015	0.015	0.000	0.000	0.000	0.000
138	C	171	LYS	1	0.802	0.886	18.763	0.013	0.013	0.000	0.000	0.000	0.000
139	C	172	VAL	0	0.026	0.032	21.903	0.003	0.003	0.000	0.000	0.000	0.000
140	C	173	SER	0	0.010	-0.011	24.360	0.000	0.000	0.000	0.000	0.000	0.000
141	C	174	ALA	0	0.026	-0.003	28.165	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	175	GLN	0	-0.025	-0.005	30.428	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	176	ALA	0	0.070	0.036	27.620	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	177	VAL	0	-0.007	-0.005	25.851	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	178	ASN	0	-0.030	-0.023	28.360	-0.004	-0.004	0.000	0.000	0.000	0.000
146	C	179	GLN	0	0.004	0.003	31.248	0.001	0.001	0.000	0.000	0.000	0.000
147	C	180	ILE	0	0.014	0.029	25.435	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	181	ALA	0	-0.003	0.000	28.386	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	182	PRO	0	0.068	0.037	30.368	0.000	0.000	0.000	0.000	0.000	0.000
150	C	183	PRO	0	-0.023	-0.015	32.627	0.002	0.002	0.000	0.000	0.000	0.000
151	C	184	PHE	0	0.002	0.012	25.588	0.001	0.001	0.000	0.000	0.000	0.000
152	C	185	ASN	0	-0.025	-0.014	31.103	0.002	0.002	0.000	0.000	0.000	0.000
153	C	186	ALA	0	0.008	0.021	29.729	0.001	0.001	0.000	0.000	0.000	0.000
154	C	187	THR	0	-0.004	-0.015	31.652	0.001	0.001	0.000	0.000	0.000	0.000
155	C	188	GLN	0	-0.007	0.006	27.822	0.005	0.005	0.000	0.000	0.000	0.000
156	C	189	PRO	0	-0.019	-0.024	26.488	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	190	VAL	0	0.003	0.015	23.884	0.000	0.000	0.000	0.000	0.000	0.000
158	C	191	PRO	0	-0.006	-0.001	20.838	0.001	0.001	0.000	0.000	0.000	0.000
159	C	192	ALA	0	0.031	0.023	19.458	-0.009	-0.009	0.000	0.000	0.000	0.000
160	C	193	THR	0	-0.065	-0.042	13.013	0.010	0.010	0.000	0.000	0.000	0.000
161	C	194	VAL	0	-0.003	0.007	14.515	-0.018	-0.018	0.000	0.000	0.000	0.000
162	C	195	TRP	0	-0.032	-0.021	8.938	0.086	0.086	0.000	0.000	0.000	0.000
163	C	196	ILE	0	0.013	0.012	11.690	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	197	GLN	0	0.005	0.007	11.367	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	198	GLU	-1	-0.778	-0.872	7.667	-0.077	-0.077	0.000	0.000	0.000	0.000
166	C	199	THR	0	-0.044	-0.026	10.967	0.034	0.034	0.000	0.000	0.000	0.000
167	C	200	GLY	0	0.014	-0.002	13.789	-0.015	-0.015	0.000	0.000	0.000	0.000
168	C	201	ASP	-1	-0.878	-0.938	17.365	-0.056	-0.056	0.000	0.000	0.000	0.000
169	C	202	HIS	1	0.811	0.926	14.475	0.058	0.058	0.000	0.000	0.000	0.000
170	C	203	GLN	0	0.050	0.017	16.716	0.004	0.004	0.000	0.000	0.000	0.000
171	C	204	LEU	0	0.011	0.009	16.055	-0.020	-0.020	0.000	0.000	0.000	0.000
172	C	205	ALA	0	0.010	0.000	13.353	0.000	0.000	0.000	0.000	0.000	0.000
173	C	206	GLN	0	-0.007	0.002	12.942	-0.014	-0.014	0.000	0.000	0.000	0.000
174	C	207	ALA	0	0.018	0.015	15.594	0.014	0.014	0.000	0.000	0.000	0.000
175	C	208	GLN	0	-0.006	-0.004	16.346	0.011	0.011	0.000	0.000	0.000	0.000
176	C	209	LEU	0	0.001	0.005	18.748	0.012	0.012	0.000	0.000	0.000	0.000
177	C	210	ASP	-1	-0.813	-0.936	20.542	-0.083	-0.083	0.000	0.000	0.000	0.000
178	C	211	ARG	1	0.825	0.904	22.442	0.057	0.057	0.000	0.000	0.000	0.000
179	C	212	GLY	0	-0.003	0.000	24.564	0.007	0.007	0.000	0.000	0.000	0.000
180	C	213	SER	0	-0.038	-0.024	23.091	0.000	0.000	0.000	0.000	0.000	0.000
181	C	214	GLY	0	0.037	0.026	21.016	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	215	ASN	0	-0.055	-0.014	21.981	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	216	SER	0	0.008	0.002	19.553	0.005	0.005	0.000	0.000	0.000	0.000
184	C	217	VAL	0	0.006	0.007	22.791	0.000	0.000	0.000	0.000	0.000	0.000
185	C	218	GLN	0	0.004	0.006	15.972	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	219	MET	0	-0.005	0.009	19.815	0.010	0.010	0.000	0.000	0.000	0.000
187	C	220	THR	0	-0.017	-0.027	15.730	-0.002	-0.002	0.000	0.000	0.000	0.000
188	C	221	LEU	0	-0.020	-0.006	17.666	0.021	0.021	0.000	0.000	0.000	0.000
189	C	222	SER	0	-0.012	-0.014	17.796	-0.025	-0.025	0.000	0.000	0.000	0.000
190	C	223	LYS	1	0.821	0.909	19.789	0.105	0.105	0.000	0.000	0.000	0.000
191	C	224	TRP	0	0.051	0.009	16.442	0.011	0.011	0.000	0.000	0.000	0.000
192	C	225	GLY	0	0.012	0.015	23.350	0.003	0.003	0.000	0.000	0.000	0.000
193	C	226	GLH	0	-0.086	-0.066	26.444	0.005	0.005	0.000	0.000	0.000	0.000
194	C	227	LYS	1	0.946	0.976	28.119	0.042	0.042	0.000	0.000	0.000	0.000
195	C	228	VAL	0	0.029	0.012	29.868	-0.003	-0.003	0.000	0.000	0.000	0.000
196	C	229	GLN	0	-0.043	-0.021	32.400	0.002	0.002	0.000	0.000	0.000	0.000
197	C	230	VAL	0	0.011	0.008	34.837	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	231	THR	0	-0.024	-0.011	37.367	0.002	0.002	0.000	0.000	0.000	0.000
199	C	232	LYS	1	0.867	0.940	40.668	0.027	0.027	0.000	0.000	0.000	0.000
200	C	233	PRO	0	0.010	0.013	40.409	0.001	0.001	0.000	0.000	0.000	0.000
201	C	234	PRO	0	-0.013	-0.010	42.949	0.001	0.001	0.000	0.000	0.000	0.000
202	C	235	VAL	0	0.046	0.028	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	236	SER	0	-0.004	0.000	48.554	0.001	0.001	0.000	0.000	0.000	0.000
204	C	237	LYS	1	0.955	0.958	51.866	0.017	0.017	0.000	0.000	0.000	0.000
205	C	238	LEU	0	-0.005	0.020	53.669	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:34:SER)