FMO DATABASE

FMODB ID: MNRJZ

Calculation Name: 3MGK-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3MGK

Chain ID: A

ChEMBL ID:
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UniProt ID: Q97FB4

Base Structure: X-ray

Registration Date: 2023-09-22

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2371662.67681
FMO2-HF: Nuclear repulsion	2293399.810091
FMO2-HF: Total energy	-78262.866719
FMO2-MP2: Total energy	-78494.862032

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-13.425	-9.488	4.61	-3.736	-4.81	-0.032

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.022

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	4	ARG	1	0.857	0.931	3.826	-1.079	0.647	-0.025	-0.891	-0.809	0.001
4	A	5	ILE	0	-0.036	-0.023	6.649	0.152	0.152	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.780	-0.873	9.648	-0.164	-0.164	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.028	-0.019	12.813	0.025	0.025	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.011	0.000	15.418	0.059	0.059	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.021	-0.005	18.716	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.021	-0.024	21.584	0.034	0.034	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.021	-0.008	25.195	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.827	0.894	28.510	0.119	0.119	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.049	0.041	23.053	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.847	-0.924	25.685	-0.201	-0.201	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.016	-0.030	24.251	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.005	0.001	22.629	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.798	-0.920	21.881	-0.314	-0.314	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.008	-0.001	18.499	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.011	-0.034	18.166	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.021	0.022	18.955	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.002	-0.007	15.463	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.017	-0.004	14.183	-0.103	-0.103	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.896	-0.930	14.173	-0.662	-0.662	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.011	-0.003	12.590	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.025	0.002	8.892	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.008	0.011	9.576	-0.253	-0.253	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.072	-0.051	11.915	0.092	0.092	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.055	-0.025	7.206	0.045	0.045	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.037	-0.031	6.723	-0.596	-0.596	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.916	-0.936	6.129	-1.285	-1.285	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.910	-0.938	2.433	-6.623	-5.887	0.615	-0.476	-0.875	-0.003
31	A	32	PHE	0	-0.020	-0.041	2.256	-5.070	-4.508	3.889	-2.049	-2.402	-0.032
32	A	33	GLU	-1	-0.882	-0.923	5.007	0.658	0.769	-0.001	-0.007	-0.103	0.000
33	A	34	LEU	0	-0.042	-0.038	6.590	0.096	0.096	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.006	-0.010	10.169	0.200	0.200	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.003	0.013	12.272	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.016	0.008	15.252	0.068	0.068	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.020	-0.033	17.902	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.073	-0.062	21.445	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.916	-0.938	23.953	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.008	0.020	22.196	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.023	0.008	22.775	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.030	-0.021	23.562	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.005	0.016	23.535	0.012	0.012	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.854	-0.916	25.693	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.009	0.011	26.229	0.011	0.011	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.030	-0.031	27.919	0.021	0.021	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.075	-0.034	28.790	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.840	0.919	30.930	0.126	0.126	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.042	0.039	25.139	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.869	0.922	26.864	0.120	0.120	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.034	0.026	20.495	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.943	-0.969	21.028	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.042	-0.007	18.988	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.019	0.007	16.420	0.044	0.044	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.034	0.013	19.129	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.041	-0.027	14.081	0.008	0.008	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.004	-0.005	14.861	0.045	0.045	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.708	0.830	14.135	-0.276	-0.276	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.720	-0.875	9.307	1.216	1.216	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.919	-0.943	11.224	0.311	0.311	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.097	-0.045	8.965	0.016	0.016	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.026	0.035	3.034	-0.167	0.635	0.132	-0.313	-0.621	0.002
63	A	64	GLU	-1	-0.809	-0.881	4.944	-0.139	-0.139	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.871	0.932	6.137	-0.848	-0.848	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.008	0.009	6.381	0.077	0.077	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.010	0.024	10.054	0.032	0.032	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.003	-0.005	13.680	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.004	-0.017	15.388	0.054	0.054	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.022	0.021	19.163	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.044	0.008	21.627	0.029	0.029	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.071	0.031	25.291	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.040	-0.030	28.373	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.020	0.026	29.529	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.001	-0.003	26.723	0.010	0.010	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.868	0.944	29.389	0.136	0.136	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.838	-0.913	33.053	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.898	0.948	27.244	0.110	0.110	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.013	0.011	29.314	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.056	-0.037	30.746	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.781	-0.874	29.966	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.804	-0.903	29.787	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.053	-0.025	29.171	0.008	0.008	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.005	0.003	23.855	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.028	0.009	25.096	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.016	-0.012	25.072	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.010	0.006	20.160	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.024	0.013	20.525	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.053	0.032	20.198	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.076	-0.040	20.786	0.026	0.026	0.000	0.000	0.000	0.000
90	A	91	MET	0	0.028	0.022	16.736	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.024	-0.018	16.200	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.819	0.901	16.630	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.827	-0.889	14.015	0.184	0.184	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.047	-0.013	12.035	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.796	0.895	7.110	-0.168	-0.168	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.007	-0.005	7.431	0.065	0.065	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.008	0.004	11.745	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.027	0.017	11.326	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.034	0.021	15.734	0.026	0.026	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.009	0.011	18.905	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.027	0.010	21.390	0.035	0.035	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.034	-0.058	25.022	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.057	0.061	22.618	0.017	0.017	0.000	0.000	0.000	0.000
104	A	105	SER	0	-0.021	-0.039	23.147	0.009	0.009	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.013	-0.016	24.122	0.017	0.017	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.015	0.001	24.066	0.017	0.017	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.017	0.011	19.086	0.016	0.016	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.022	-0.008	23.197	0.020	0.020	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.903	0.973	26.346	0.089	0.089	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.029	-0.012	23.806	0.014	0.014	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.002	-0.008	25.617	0.009	0.009	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.030	-0.014	20.020	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.029	-0.015	21.665	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.056	0.041	24.550	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.008	-0.001	26.529	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.839	0.930	21.646	0.104	0.104	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.826	0.904	21.896	0.172	0.172	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.008	0.009	23.302	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.000	-0.025	23.989	0.019	0.019	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.041	0.034	25.126	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.001	-0.009	26.807	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.799	0.900	28.050	0.207	0.207	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.927	0.965	31.925	0.159	0.159	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.014	-0.004	30.919	0.012	0.012	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.066	0.041	30.115	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.914	0.991	32.839	0.085	0.085	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.050	0.021	30.553	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.008	0.008	28.442	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.068	-0.061	31.163	0.006	0.006	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.866	-0.950	32.908	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.088	-0.044	32.252	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.028	-0.029	29.281	0.012	0.012	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.922	-0.954	32.558	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.927	-0.953	31.581	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.076	-0.029	26.784	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.002	0.005	28.306	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.023	-0.029	26.459	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.009	0.007	27.030	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.850	0.944	29.026	0.119	0.119	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.866	-0.947	31.085	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.039	0.060	25.576	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.755	0.884	23.921	0.295	0.295	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.042	-0.002	18.584	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.015	-0.001	21.303	0.018	0.018	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.872	0.948	14.419	0.353	0.353	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.820	-0.916	18.962	-0.118	-0.118	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.032	0.028	17.649	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.045	-0.036	12.973	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.019	0.008	14.269	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.042	-0.046	13.152	0.017	0.017	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.004	0.009	17.217	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.091	0.015	20.054	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.059	-0.027	22.023	0.020	0.020	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.003	-0.009	25.063	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.056	0.019	24.300	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.038	0.020	23.366	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.020	-0.002	22.909	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.023	0.016	20.369	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.036	0.035	18.650	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.724	-0.827	18.197	-0.406	-0.406	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.020	0.001	16.420	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.050	-0.021	13.309	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.040	0.019	13.495	-0.118	-0.118	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.011	0.012	14.512	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.014	-0.013	8.280	0.026	0.026	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.016	0.006	8.876	-0.097	-0.097	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.841	-0.925	10.534	-0.526	-0.526	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.865	-0.899	12.437	-0.446	-0.446	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.098	-0.041	5.538	0.082	0.082	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.045	-0.026	4.872	-0.088	-0.088	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.010	0.024	8.510	0.111	0.111	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.783	0.863	12.043	0.330	0.330	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.847	-0.905	14.794	-0.459	-0.459	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.921	0.958	6.498	2.538	2.538	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.016	0.016	12.802	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.022	-0.023	14.730	0.043	0.043	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.947	-0.962	13.368	-0.745	-0.745	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.053	0.037	11.558	0.050	0.050	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.082	-0.036	15.951	0.077	0.077	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.826	0.876	18.779	0.484	0.484	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.044	-0.026	17.650	0.021	0.021	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.032	-0.013	17.567	0.034	0.034	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.995	-0.984	20.628	-0.252	-0.252	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.084	-0.049	20.558	0.030	0.030	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.063	-0.042	22.560	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.023	0.007	17.163	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.100	-0.065	22.737	0.041	0.041	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.803	-0.911	21.275	-0.356	-0.356	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.834	-0.903	22.612	-0.219	-0.219	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.027	0.020	21.902	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.077	-0.059	23.887	0.011	0.011	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.034	-0.027	27.323	0.013	0.013	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.827	-0.946	28.434	-0.217	-0.217	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.012	-0.004	30.065	0.015	0.015	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.006	-0.019	29.669	0.014	0.014	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.029	-0.030	31.912	0.008	0.008	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.940	0.968	34.250	0.147	0.147	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.019	0.005	35.889	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	TYR	0	0.033	0.033	34.791	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)