FMO DATABASE

FMODB ID: 4N4JN

Calculation Name: 3MH9-C-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2079029.009879
FMO2-HF: Nuclear repulsion	2004456.312555
FMO2-HF: Total energy	-74572.697324
FMO2-MP2: Total energy	-74794.039606

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:33:ACE )

Summations of interaction energy for fragment #1(C:33:ACE )

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.
1.218	2.741	0.042	-0.575	-0.989	-0.001

Interaction energy analysis for fragmet #1(C:33:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.003

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	35	GLY	0	0.032	0.036	3.819	0.975	1.826	-0.006	-0.369	-0.476	-0.001
4	C	36	GLY	0	0.015	0.010	5.857	0.082	0.082	0.000	0.000	0.000	0.000
5	C	37	PRO	0	0.008	-0.007	5.422	0.169	0.169	0.000	0.000	0.000	0.000
6	C	38	LEU	0	-0.014	-0.004	3.303	-0.417	-0.186	0.023	-0.099	-0.156	0.000
7	C	39	PRO	0	0.012	0.020	6.678	-0.035	-0.035	0.000	0.000	0.000	0.000
8	C	40	ASP	-1	-0.876	-0.944	9.993	0.403	0.403	0.000	0.000	0.000	0.000
9	C	41	ALA	0	-0.014	-0.024	11.696	-0.044	-0.044	0.000	0.000	0.000	0.000
10	C	42	LYS	1	0.956	0.972	13.034	-0.240	-0.240	0.000	0.000	0.000	0.000
11	C	43	PRO	0	0.095	0.046	15.508	-0.019	-0.019	0.000	0.000	0.000	0.000
12	C	44	LEU	0	0.065	0.044	11.819	-0.020	-0.020	0.000	0.000	0.000	0.000
13	C	45	VAL	0	0.007	0.001	15.469	-0.022	-0.022	0.000	0.000	0.000	0.000
14	C	46	GLU	-1	-0.965	-0.957	17.683	0.085	0.085	0.000	0.000	0.000	0.000
15	C	47	GLU	-1	-0.942	-0.989	17.906	0.056	0.056	0.000	0.000	0.000	0.000
16	C	48	ALA	0	0.035	0.011	17.942	-0.013	-0.013	0.000	0.000	0.000	0.000
17	C	49	THR	0	-0.062	-0.036	20.023	-0.011	-0.011	0.000	0.000	0.000	0.000
18	C	50	ALA	0	-0.023	-0.015	22.868	-0.007	-0.007	0.000	0.000	0.000	0.000
19	C	51	GLN	0	0.000	0.002	22.046	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	52	THR	0	-0.040	-0.035	22.263	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	53	LYS	1	0.874	0.941	24.919	-0.041	-0.041	0.000	0.000	0.000	0.000
22	C	54	ALA	0	-0.018	0.009	27.733	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	55	LEU	0	-0.038	0.005	24.775	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	56	LYS	1	0.871	0.930	28.489	0.010	0.010	0.000	0.000	0.000	0.000
25	C	57	SER	0	-0.031	-0.041	30.149	0.001	0.001	0.000	0.000	0.000	0.000
26	C	58	ALA	0	0.017	0.008	25.841	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	59	HIS	0	-0.037	-0.014	25.496	-0.002	-0.002	0.000	0.000	0.000	0.000
28	C	60	MET	0	-0.019	-0.014	25.004	0.000	0.000	0.000	0.000	0.000	0.000
29	C	61	VAL	0	0.022	0.007	23.155	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	62	LEU	0	-0.028	-0.008	23.506	0.001	0.001	0.000	0.000	0.000	0.000
31	C	63	THR	0	0.022	-0.005	22.434	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	64	VAL	0	-0.020	-0.005	24.256	0.007	0.007	0.000	0.000	0.000	0.000
33	C	65	ASN	0	-0.043	-0.010	20.674	-0.006	-0.006	0.000	0.000	0.000	0.000
34	C	66	GLY	0	0.026	0.018	24.220	0.008	0.008	0.000	0.000	0.000	0.000
35	C	67	LYS	1	0.866	0.936	26.761	-0.007	-0.007	0.000	0.000	0.000	0.000
36	C	68	ILE	0	0.075	0.034	26.272	0.005	0.005	0.000	0.000	0.000	0.000
37	C	69	PRO	0	-0.066	-0.068	30.328	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	70	GLY	0	0.072	0.040	33.913	0.002	0.002	0.000	0.000	0.000	0.000
39	C	71	LEU	0	0.002	0.016	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	72	SER	0	-0.020	-0.016	33.601	0.000	0.000	0.000	0.000	0.000	0.000
41	C	73	LEU	0	0.010	0.011	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	74	LYS	1	0.872	0.946	29.471	0.025	0.025	0.000	0.000	0.000	0.000
43	C	75	THR	0	0.016	-0.007	26.822	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	76	LEU	0	-0.017	0.006	28.183	0.003	0.003	0.000	0.000	0.000	0.000
45	C	77	SER	0	-0.036	-0.001	27.941	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	78	GLY	0	0.076	0.023	29.084	0.003	0.003	0.000	0.000	0.000	0.000
47	C	79	ASP	-1	-0.896	-0.870	29.540	-0.045	-0.045	0.000	0.000	0.000	0.000
48	C	80	LEU	0	0.031	0.016	30.358	0.003	0.003	0.000	0.000	0.000	0.000
49	C	81	THR	0	-0.014	-0.021	31.789	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	82	THR	0	0.075	0.025	33.155	0.003	0.003	0.000	0.000	0.000	0.000
51	C	83	ASN	0	-0.040	0.027	35.722	0.000	0.000	0.000	0.000	0.000	0.000
52	C	84	PRO	0	0.043	-0.003	38.800	0.000	0.000	0.000	0.000	0.000	0.000
53	C	85	THR	0	0.014	-0.018	36.745	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	86	ALA	0	-0.040	-0.003	37.033	0.000	0.000	0.000	0.000	0.000	0.000
55	C	87	ALA	0	0.003	-0.008	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	88	THR	0	-0.010	-0.001	34.880	0.001	0.001	0.000	0.000	0.000	0.000
57	C	89	GLY	0	0.063	0.027	33.571	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	90	ASN	0	-0.035	0.012	31.866	0.001	0.001	0.000	0.000	0.000	0.000
59	C	91	TRP	0	0.041	-0.004	32.629	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	92	LYS	1	0.858	0.928	31.650	0.035	0.035	0.000	0.000	0.000	0.000
61	C	93	LEU	0	-0.023	-0.014	32.980	0.002	0.002	0.000	0.000	0.000	0.000
62	C	94	THR	0	0.008	0.000	34.360	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	95	LEU	0	-0.014	-0.010	36.579	0.003	0.003	0.000	0.000	0.000	0.000
64	C	96	GLY	0	0.014	0.012	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	97	GLY	0	-0.011	-0.010	39.051	0.000	0.000	0.000	0.000	0.000	0.000
66	C	98	SER	0	-0.040	-0.026	39.833	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	99	ASP	-1	-0.820	-0.905	34.305	-0.023	-0.023	0.000	0.000	0.000	0.000
68	C	100	ILE	0	-0.032	-0.029	37.304	0.000	0.000	0.000	0.000	0.000	0.000
69	C	101	ASP	-1	-0.806	-0.875	35.374	-0.034	-0.034	0.000	0.000	0.000	0.000
70	C	102	ALA	0	-0.052	-0.029	37.122	0.002	0.002	0.000	0.000	0.000	0.000
71	C	103	ASP	-1	-0.854	-0.921	37.106	-0.033	-0.033	0.000	0.000	0.000	0.000
72	C	104	PHE	0	-0.049	-0.041	33.356	0.003	0.003	0.000	0.000	0.000	0.000
73	C	105	VAL	0	0.000	-0.013	38.146	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	106	VAL	0	-0.029	-0.003	38.167	0.002	0.002	0.000	0.000	0.000	0.000
75	C	107	PHE	0	0.020	-0.018	40.018	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	108	ASP	-1	-0.892	-0.939	42.722	-0.007	-0.007	0.000	0.000	0.000	0.000
77	C	109	GLY	0	-0.013	-0.010	43.085	0.001	0.001	0.000	0.000	0.000	0.000
78	C	110	ILE	0	-0.034	0.005	44.046	0.001	0.001	0.000	0.000	0.000	0.000
79	C	111	LEU	0	0.010	0.003	39.404	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	112	TYR	0	0.009	0.001	42.389	0.000	0.000	0.000	0.000	0.000	0.000
81	C	113	ALA	0	0.047	0.008	41.242	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	114	THR	0	-0.051	-0.011	41.993	0.000	0.000	0.000	0.000	0.000	0.000
83	C	115	LEU	0	0.010	0.020	43.260	0.000	0.000	0.000	0.000	0.000	0.000
84	C	116	THR	0	0.008	-0.004	45.488	0.000	0.000	0.000	0.000	0.000	0.000
85	C	117	PRO	0	0.046	0.004	43.684	0.000	0.000	0.000	0.000	0.000	0.000
86	C	118	ASN	0	-0.021	-0.010	43.545	0.000	0.000	0.000	0.000	0.000	0.000
87	C	119	GLN	0	-0.029	-0.006	45.501	0.002	0.002	0.000	0.000	0.000	0.000
88	C	120	TRP	0	-0.014	-0.007	40.594	0.001	0.001	0.000	0.000	0.000	0.000
89	C	121	SER	0	-0.020	-0.005	46.447	0.001	0.001	0.000	0.000	0.000	0.000
90	C	122	ASP	-1	-0.907	-0.956	46.439	-0.008	-0.008	0.000	0.000	0.000	0.000
91	C	123	PHE	0	-0.061	-0.046	44.468	0.000	0.000	0.000	0.000	0.000	0.000
92	C	124	GLY	0	0.042	0.033	46.145	0.001	0.001	0.000	0.000	0.000	0.000
93	C	125	PRO	0	0.021	-0.007	45.354	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	126	ALA	0	0.054	0.017	39.806	0.000	0.000	0.000	0.000	0.000	0.000
95	C	127	ALA	0	-0.053	-0.030	40.354	0.001	0.001	0.000	0.000	0.000	0.000
96	C	128	ASP	-1	-0.913	-0.940	41.361	0.003	0.003	0.000	0.000	0.000	0.000
97	C	129	ILE	0	-0.097	-0.037	38.096	0.000	0.000	0.000	0.000	0.000	0.000
98	C	130	TYR	0	-0.082	-0.082	31.320	0.001	0.001	0.000	0.000	0.000	0.000
99	C	131	ASP	-1	-0.811	-0.899	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	132	PRO	0	0.020	0.003	33.814	0.002	0.002	0.000	0.000	0.000	0.000
101	C	133	ALA	0	-0.020	-0.019	32.834	0.000	0.000	0.000	0.000	0.000	0.000
102	C	134	GLN	0	-0.059	-0.026	32.948	0.004	0.004	0.000	0.000	0.000	0.000
103	C	135	VAL	0	0.022	0.013	27.167	0.004	0.004	0.000	0.000	0.000	0.000
104	C	136	LEU	0	-0.020	-0.020	27.161	0.002	0.002	0.000	0.000	0.000	0.000
105	C	137	ASN	0	0.026	0.039	29.863	0.003	0.003	0.000	0.000	0.000	0.000
106	C	138	PRO	0	0.002	0.001	30.003	0.003	0.003	0.000	0.000	0.000	0.000
107	C	139	ASP	-1	-0.903	-0.962	30.114	0.026	0.026	0.000	0.000	0.000	0.000
108	C	140	THR	0	-0.043	-0.024	31.447	0.003	0.003	0.000	0.000	0.000	0.000
109	C	141	GLY	0	0.024	0.021	28.900	0.001	0.001	0.000	0.000	0.000	0.000
110	C	142	LEU	0	-0.012	-0.043	22.725	0.006	0.006	0.000	0.000	0.000	0.000
111	C	143	ALA	0	0.003	0.005	23.865	0.007	0.007	0.000	0.000	0.000	0.000
112	C	144	ASN	0	0.041	0.021	25.267	0.011	0.011	0.000	0.000	0.000	0.000
113	C	145	VAL	0	-0.034	-0.014	21.709	0.008	0.008	0.000	0.000	0.000	0.000
114	C	146	LEU	0	-0.017	-0.012	18.780	0.011	0.011	0.000	0.000	0.000	0.000
115	C	147	ALA	0	-0.014	-0.005	21.876	0.011	0.011	0.000	0.000	0.000	0.000
116	C	148	ASN	0	-0.094	-0.037	24.251	0.006	0.006	0.000	0.000	0.000	0.000
117	C	149	PHE	0	-0.016	0.002	15.252	0.002	0.002	0.000	0.000	0.000	0.000
118	C	150	ALA	0	0.010	0.000	20.260	0.009	0.009	0.000	0.000	0.000	0.000
119	C	151	ASP	-1	-0.949	-0.994	18.163	0.183	0.183	0.000	0.000	0.000	0.000
120	C	152	ALA	0	-0.018	0.005	15.045	0.029	0.029	0.000	0.000	0.000	0.000
121	C	153	LYS	1	0.959	0.973	9.655	-0.704	-0.704	0.000	0.000	0.000	0.000
122	C	154	ALA	0	0.008	0.010	7.610	-0.020	-0.020	0.000	0.000	0.000	0.000
123	C	155	GLU	-1	-0.896	-0.935	6.899	0.946	0.946	0.000	0.000	0.000	0.000
124	C	156	GLY	0	-0.053	-0.039	3.270	0.702	0.989	0.024	-0.069	-0.241	0.000
125	C	157	ARG	1	0.720	0.846	4.013	0.127	0.281	0.001	-0.038	-0.116	0.000
126	C	158	ASP	-1	-0.772	-0.861	5.524	-0.721	-0.721	0.000	0.000	0.000	0.000
127	C	159	THR	0	-0.022	-0.009	8.709	0.104	0.104	0.000	0.000	0.000	0.000
128	C	160	ILE	0	0.010	0.011	11.787	0.025	0.025	0.000	0.000	0.000	0.000
129	C	161	ASN	0	-0.009	-0.012	14.848	0.008	0.008	0.000	0.000	0.000	0.000
130	C	162	GLY	0	0.008	0.005	16.691	0.014	0.014	0.000	0.000	0.000	0.000
131	C	163	GLN	0	0.016	0.024	15.153	0.006	0.006	0.000	0.000	0.000	0.000
132	C	164	ASN	0	0.014	0.019	10.212	-0.104	-0.104	0.000	0.000	0.000	0.000
133	C	165	THR	0	-0.034	-0.023	10.276	0.102	0.102	0.000	0.000	0.000	0.000
134	C	166	ILE	0	0.021	0.002	7.261	-0.098	-0.098	0.000	0.000	0.000	0.000
135	C	167	ARG	1	0.886	0.957	5.312	-0.182	-0.182	0.000	0.000	0.000	0.000
136	C	168	ILE	0	-0.008	-0.017	8.468	0.188	0.188	0.000	0.000	0.000	0.000
137	C	169	SER	0	-0.020	-0.018	11.193	-0.082	-0.082	0.000	0.000	0.000	0.000
138	C	170	GLY	0	0.082	0.020	13.275	0.016	0.016	0.000	0.000	0.000	0.000
139	C	171	LYS	1	0.850	0.933	16.827	-0.195	-0.195	0.000	0.000	0.000	0.000
140	C	172	VAL	0	0.048	0.041	20.479	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	173	SER	0	0.020	0.021	23.051	-0.005	-0.005	0.000	0.000	0.000	0.000
142	C	174	ALA	0	0.048	0.006	26.676	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	175	GLN	0	-0.025	-0.010	29.059	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	176	ALA	0	0.054	0.024	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	177	VAL	0	-0.002	0.001	25.221	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	178	ASN	0	-0.016	-0.020	27.772	-0.006	-0.006	0.000	0.000	0.000	0.000
147	C	179	GLN	0	-0.037	-0.011	30.955	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	180	ILE	0	0.030	0.043	26.174	-0.004	-0.004	0.000	0.000	0.000	0.000
149	C	181	ALA	0	-0.015	-0.005	28.854	-0.006	-0.006	0.000	0.000	0.000	0.000
150	C	182	PRO	0	0.065	0.037	30.718	0.002	0.002	0.000	0.000	0.000	0.000
151	C	183	PRO	0	-0.014	-0.013	32.687	0.002	0.002	0.000	0.000	0.000	0.000
152	C	184	PHE	0	-0.003	0.002	25.141	0.001	0.001	0.000	0.000	0.000	0.000
153	C	185	ASN	0	-0.027	-0.016	30.804	0.002	0.002	0.000	0.000	0.000	0.000
154	C	186	ALA	0	-0.016	0.007	28.613	0.002	0.002	0.000	0.000	0.000	0.000
155	C	187	THR	0	0.008	-0.008	30.455	0.000	0.000	0.000	0.000	0.000	0.000
156	C	188	GLN	0	-0.014	-0.003	26.410	0.000	0.000	0.000	0.000	0.000	0.000
157	C	189	PRO	0	-0.039	-0.027	24.600	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	190	VAL	0	0.009	0.003	22.662	0.001	0.001	0.000	0.000	0.000	0.000
159	C	191	PRO	0	-0.017	0.007	19.208	0.009	0.009	0.000	0.000	0.000	0.000
160	C	192	ALA	0	0.039	0.015	18.203	-0.020	-0.020	0.000	0.000	0.000	0.000
161	C	193	THR	0	-0.022	-0.008	12.388	0.045	0.045	0.000	0.000	0.000	0.000
162	C	194	VAL	0	-0.008	-0.004	14.069	-0.038	-0.038	0.000	0.000	0.000	0.000
163	C	195	TRP	0	-0.032	-0.028	10.451	0.065	0.065	0.000	0.000	0.000	0.000
164	C	196	ILE	0	-0.003	-0.001	12.476	-0.017	-0.017	0.000	0.000	0.000	0.000
165	C	197	GLN	0	-0.027	-0.011	12.672	-0.006	-0.006	0.000	0.000	0.000	0.000
166	C	198	GLU	-1	-0.769	-0.871	9.021	-0.227	-0.227	0.000	0.000	0.000	0.000
167	C	199	THR	0	-0.046	-0.028	12.463	0.029	0.029	0.000	0.000	0.000	0.000
168	C	200	GLY	0	-0.002	-0.013	15.610	0.006	0.006	0.000	0.000	0.000	0.000
169	C	201	ASP	-1	-0.869	-0.940	19.324	-0.012	-0.012	0.000	0.000	0.000	0.000
170	C	202	HIS	1	0.782	0.903	15.499	0.001	0.001	0.000	0.000	0.000	0.000
171	C	203	GLN	0	0.065	0.027	17.974	0.017	0.017	0.000	0.000	0.000	0.000
172	C	204	LEU	0	0.026	0.016	17.240	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	205	ALA	0	0.000	-0.009	15.389	-0.010	-0.010	0.000	0.000	0.000	0.000
174	C	206	GLN	0	0.003	0.013	14.905	-0.023	-0.023	0.000	0.000	0.000	0.000
175	C	207	ALA	0	0.018	0.019	16.648	0.021	0.021	0.000	0.000	0.000	0.000
176	C	208	GLN	0	-0.007	-0.001	16.628	0.007	0.007	0.000	0.000	0.000	0.000
177	C	209	LEU	0	-0.029	-0.010	18.967	0.020	0.020	0.000	0.000	0.000	0.000
178	C	210	ASP	-1	-0.852	-0.935	19.384	0.063	0.063	0.000	0.000	0.000	0.000
179	C	211	ARG	1	0.845	0.919	21.529	-0.025	-0.025	0.000	0.000	0.000	0.000
180	C	212	GLY	0	0.028	0.018	23.054	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	213	SER	0	-0.035	-0.027	22.222	-0.008	-0.008	0.000	0.000	0.000	0.000
182	C	214	GLY	0	0.036	0.025	20.695	-0.008	-0.008	0.000	0.000	0.000	0.000
183	C	215	ASN	0	-0.066	-0.027	21.701	-0.016	-0.016	0.000	0.000	0.000	0.000
184	C	216	SER	0	0.009	0.007	21.147	0.006	0.006	0.000	0.000	0.000	0.000
185	C	217	VAL	0	0.017	0.015	22.991	-0.009	-0.009	0.000	0.000	0.000	0.000
186	C	218	GLN	0	0.016	0.004	17.507	0.019	0.019	0.000	0.000	0.000	0.000
187	C	219	MET	0	0.018	0.010	20.855	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	220	THR	0	-0.023	-0.027	18.488	0.006	0.006	0.000	0.000	0.000	0.000
189	C	221	LEU	0	-0.040	-0.019	20.156	0.002	0.002	0.000	0.000	0.000	0.000
190	C	222	SER	0	0.002	-0.007	20.690	-0.014	-0.014	0.000	0.000	0.000	0.000
191	C	223	LYS	1	0.905	0.960	22.937	0.065	0.065	0.000	0.000	0.000	0.000
192	C	224	TRP	0	0.062	0.016	19.310	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	225	GLY	0	0.002	0.006	25.994	-0.002	-0.002	0.000	0.000	0.000	0.000
194	C	226	GLH	0	-0.122	-0.096	29.252	-0.002	-0.002	0.000	0.000	0.000	0.000
195	C	227	LYS	1	0.961	0.981	30.996	0.034	0.034	0.000	0.000	0.000	0.000
196	C	228	VAL	0	0.029	0.021	33.007	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	229	GLN	0	-0.052	-0.025	35.520	0.002	0.002	0.000	0.000	0.000	0.000
198	C	230	VAL	0	0.022	0.008	37.886	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	231	THR	0	-0.036	-0.010	40.485	0.001	0.001	0.000	0.000	0.000	0.000
200	C	232	LYS	1	0.960	0.983	43.999	0.009	0.009	0.000	0.000	0.000	0.000
201	C	233	PRO	0	0.017	0.022	43.893	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	234	PRO	0	-0.007	-0.004	46.432	0.001	0.001	0.000	0.000	0.000	0.000
203	C	235	VAL	0	0.037	0.024	49.717	0.000	0.000	0.000	0.000	0.000	0.000
204	C	236	SER	0	-0.029	-0.016	51.961	0.000	0.000	0.000	0.000	0.000	0.000
205	C	237	LYS	1	0.956	0.949	55.251	0.012	0.012	0.000	0.000	0.000	0.000
206	C	238	LEU	0	-0.018	0.007	58.509	0.000	0.000	0.000	0.000	0.000	0.000
207	C	239	NME	0	0.042	0.035	54.853	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:33:ACE )