FMO DATABASE

FMODB ID: 2J1MR

Calculation Name: 3D7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q92AH8

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2101203.977979
FMO2-HF: Nuclear repulsion	2026609.660083
FMO2-HF: Total energy	-74594.317896
FMO2-MP2: Total energy	-74811.901924

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.
-4.125	0.64	-0.143	-1.628	-2.995	-0.004

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 : -0.019 / q_NPA : -0.075

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	0	ALA	0	0.002	0.036	3.513	-3.432	1.060	-0.147	-1.571	-2.775	-0.004
4	A	1	MET	0	0.023	0.014	5.008	-0.740	-0.749	-0.001	-0.005	0.015	0.000
5	A	2	LYS	1	0.891	0.937	3.547	0.497	0.779	0.005	-0.052	-0.235	0.000
6	A	3	ILE	0	-0.001	-0.006	7.691	0.105	0.105	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.040	0.028	11.470	0.023	0.023	0.000	0.000	0.000	0.000
8	A	5	LEU	0	-0.044	-0.022	13.557	0.000	0.000	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.045	0.008	16.947	0.008	0.008	0.000	0.000	0.000	0.000
10	A	7	GLY	0	-0.006	-0.027	19.836	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.010	-0.008	19.340	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	9	SER	0	-0.006	0.001	21.432	0.000	0.000	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.012	0.009	24.408	0.000	0.000	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.034	0.004	26.319	0.000	0.000	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.021	0.013	25.377	0.000	0.000	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.036	0.011	22.843	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.007	0.006	22.065	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	15	ALA	0	0.052	0.021	23.029	0.000	0.000	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.035	-0.028	19.357	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.900	0.947	17.113	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.907	-0.936	18.550	0.014	0.014	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.756	0.854	20.220	0.011	0.011	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.009	-0.014	15.398	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.849	-0.917	14.735	0.018	0.018	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.848	0.928	14.691	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.835	0.914	13.761	0.049	0.049	0.000	0.000	0.000	0.000
27	A	24	ALA	0	-0.010	0.012	10.447	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.828	-0.884	6.253	-0.225	-0.225	0.000	0.000	0.000	0.000
29	A	26	VAL	0	-0.073	-0.043	9.663	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	27	ILE	0	0.039	0.034	8.645	0.023	0.023	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.060	-0.041	12.988	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.075	0.034	16.751	0.009	0.009	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.028	0.010	18.987	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.909	0.969	22.787	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	32	HIS	0	0.001	-0.017	25.802	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	SER	0	0.007	0.005	23.331	0.000	0.000	0.000	0.000	0.000	0.000
37	A	34	GLY	0	-0.011	-0.002	19.674	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.841	-0.906	14.486	0.042	0.042	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.021	-0.006	15.469	0.006	0.006	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.035	-0.023	18.211	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.007	-0.014	20.866	0.004	0.004	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.894	-0.956	22.908	0.024	0.024	0.000	0.000	0.000	0.000
43	A	40	ILE	0	-0.003	-0.011	23.417	0.001	0.001	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.042	-0.012	25.866	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	42	ASN	0	-0.028	-0.011	27.726	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	ILE	0	0.057	0.012	25.656	0.003	0.003	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.854	-0.930	24.510	0.061	0.061	0.000	0.000	0.000	0.000
48	A	45	SER	0	-0.042	-0.006	23.602	0.004	0.004	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.026	-0.004	20.621	0.004	0.004	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.959	0.974	19.896	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.958	0.987	19.217	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	49	MET	0	-0.002	0.024	16.912	0.005	0.005	0.000	0.000	0.000	0.000
53	A	50	TYR	0	-0.040	-0.064	14.707	0.004	0.004	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.972	-0.972	14.155	0.148	0.148	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.056	-0.035	14.499	0.023	0.023	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.050	-0.011	10.974	0.011	0.011	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.003	0.018	9.812	0.077	0.077	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.910	0.950	7.567	-0.464	-0.464	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.019	-0.005	7.179	0.062	0.062	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.784	-0.880	6.653	-0.745	-0.745	0.000	0.000	0.000	0.000
61	A	58	ALA	0	-0.034	-0.021	9.432	0.040	0.040	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.001	0.026	12.741	0.005	0.005	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.017	-0.022	15.311	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	61	SER	0	-0.013	-0.015	18.139	0.008	0.008	0.000	0.000	0.000	0.000
65	A	62	ALA	0	0.004	0.023	21.468	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	63	THR	0	-0.046	-0.026	23.437	0.003	0.003	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.022	0.013	25.881	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	65	SER	0	-0.065	-0.044	28.681	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.028	-0.012	32.308	0.001	0.001	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.027	-0.011	35.599	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	PHE	0	-0.019	0.004	37.552	0.000	0.000	0.000	0.000	0.000	0.000
72	A	69	SER	0	0.009	-0.021	41.498	0.000	0.000	0.000	0.000	0.000	0.000
73	A	70	PRO	0	0.038	0.046	44.978	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	LEU	0	0.047	0.015	46.918	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.001	-0.010	48.222	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.947	-0.972	48.903	0.008	0.008	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.096	-0.034	42.426	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	THR	0	0.056	0.031	46.389	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.033	-0.002	44.280	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.877	-0.945	42.671	0.012	0.012	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.926	0.973	41.602	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	79	ASN	0	0.056	0.026	40.283	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	ALA	0	0.012	0.009	38.537	0.000	0.000	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.014	0.020	36.192	0.001	0.001	0.000	0.000	0.000	0.000
85	A	82	THR	0	0.018	-0.019	34.872	0.001	0.001	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.027	-0.006	33.604	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	SER	0	-0.015	0.001	32.583	0.001	0.001	0.000	0.000	0.000	0.000
88	A	85	SER	0	0.032	0.029	30.009	0.001	0.001	0.000	0.000	0.000	0.000
89	A	86	LYS	1	0.817	0.909	29.261	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.007	0.019	29.402	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.027	0.000	29.142	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.040	0.022	27.208	0.002	0.002	0.000	0.000	0.000	0.000
93	A	90	GLN	0	-0.029	-0.021	24.594	0.001	0.001	0.000	0.000	0.000	0.000
94	A	91	ILE	0	0.017	0.011	24.051	0.001	0.001	0.000	0.000	0.000	0.000
95	A	92	ASN	0	0.018	-0.005	24.634	0.003	0.003	0.000	0.000	0.000	0.000
96	A	93	LEU	0	-0.026	0.003	19.967	0.006	0.006	0.000	0.000	0.000	0.000
97	A	94	VAL	0	0.009	0.030	19.852	0.006	0.006	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.028	-0.025	20.675	0.006	0.006	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.054	-0.033	21.062	0.004	0.004	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.051	0.032	17.144	0.013	0.013	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.001	0.002	15.801	0.011	0.011	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.917	-0.960	15.478	0.116	0.116	0.000	0.000	0.000	0.000
103	A	100	SER	0	-0.079	-0.039	12.750	0.055	0.055	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.023	0.006	11.346	0.019	0.019	0.000	0.000	0.000	0.000
105	A	102	ASN	0	-0.032	-0.033	5.820	0.283	0.283	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.843	-0.939	10.092	0.026	0.026	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.826	0.910	11.588	0.010	0.010	0.000	0.000	0.000	0.000
108	A	105	GLY	0	0.058	0.054	12.442	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.069	-0.039	13.108	0.016	0.016	0.000	0.000	0.000	0.000
110	A	107	PHE	0	0.114	0.044	15.415	0.001	0.001	0.000	0.000	0.000	0.000
111	A	108	THR	0	-0.031	-0.003	18.253	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.021	0.014	20.571	0.003	0.003	0.000	0.000	0.000	0.000
113	A	110	THR	0	0.027	-0.016	23.559	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.014	-0.006	26.516	0.002	0.002	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.012	-0.010	30.135	0.001	0.001	0.000	0.000	0.000	0.000
116	A	113	ILE	0	0.047	0.021	33.072	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.011	0.018	36.199	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	MET	0	-0.091	-0.044	32.878	0.001	0.001	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.989	-0.987	37.750	0.000	0.000	0.000	0.000	0.000	0.000
120	A	117	ASP	-1	-0.933	-0.957	39.671	0.002	0.002	0.000	0.000	0.000	0.000
121	A	118	PRO	0	-0.045	-0.023	41.799	0.000	0.000	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.056	0.040	41.308	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	VAL	0	0.035	-0.007	44.664	0.000	0.000	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.016	-0.022	44.313	0.000	0.000	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.058	0.035	41.242	0.001	0.001	0.000	0.000	0.000	0.000
126	A	123	ALA	0	-0.002	-0.004	40.588	0.000	0.000	0.000	0.000	0.000	0.000
127	A	124	SER	0	0.017	0.013	39.319	0.000	0.000	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.034	-0.003	36.364	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	ALA	0	0.013	0.024	35.936	0.000	0.000	0.000	0.000	0.000	0.000
130	A	127	MET	0	-0.009	0.007	37.018	0.000	0.000	0.000	0.000	0.000	0.000
131	A	128	ALA	0	-0.006	-0.011	32.844	0.000	0.000	0.000	0.000	0.000	0.000
132	A	129	ASN	0	0.024	0.013	32.230	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.087	0.056	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	131	ALA	0	-0.024	-0.010	33.147	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	VAL	0	0.006	-0.003	27.308	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	THR	0	-0.018	-0.027	28.774	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	134	ALA	0	-0.026	-0.017	30.175	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	135	PHE	0	0.005	-0.001	24.684	0.000	0.000	0.000	0.000	0.000	0.000
139	A	136	ALA	0	0.043	0.018	25.677	0.001	0.001	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.940	0.973	26.458	0.001	0.001	0.000	0.000	0.000	0.000
141	A	138	SER	0	-0.002	-0.008	28.828	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.029	0.010	24.677	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	ALA	0	-0.017	-0.004	23.879	0.001	0.001	0.000	0.000	0.000	0.000
144	A	141	ILE	0	-0.092	-0.040	24.492	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	142	GLU	-1	-0.951	-0.975	25.651	0.016	0.016	0.000	0.000	0.000	0.000
146	A	143	MET	0	-0.057	0.006	20.068	0.007	0.007	0.000	0.000	0.000	0.000
147	A	144	PRO	0	0.024	0.023	18.426	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	145	ARG	1	0.833	0.884	12.989	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	146	GLY	0	-0.034	-0.014	15.919	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.017	0.007	14.795	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.805	0.907	16.107	0.068	0.068	0.000	0.000	0.000	0.000
152	A	149	ILE	0	0.013	0.003	18.767	0.001	0.001	0.000	0.000	0.000	0.000
153	A	150	ASN	0	-0.034	-0.005	21.245	0.003	0.003	0.000	0.000	0.000	0.000
154	A	151	THR	0	-0.014	-0.006	23.307	0.003	0.003	0.000	0.000	0.000	0.000
155	A	152	VAL	0	0.008	0.012	24.192	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	153	SER	0	0.022	-0.007	26.931	0.003	0.003	0.000	0.000	0.000	0.000
157	A	154	PRO	0	-0.024	-0.005	29.220	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	155	ASN	0	0.092	0.029	31.667	0.001	0.001	0.000	0.000	0.000	0.000
159	A	156	VAL	0	0.004	0.008	33.980	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	LEU	0	-0.023	-0.025	30.309	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.861	-0.948	34.577	0.005	0.005	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.832	-0.926	32.146	0.007	0.007	0.000	0.000	0.000	0.000
163	A	160	SER	0	-0.113	-0.065	34.152	0.001	0.001	0.000	0.000	0.000	0.000
164	A	161	TRP	0	0.049	0.024	36.525	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.862	-0.933	39.796	0.007	0.007	0.000	0.000	0.000	0.000
166	A	163	LYS	1	0.848	0.937	36.363	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	164	LEU	0	-0.068	-0.057	36.610	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.867	-0.917	41.064	0.005	0.005	0.000	0.000	0.000	0.000
169	A	166	PRO	0	0.055	0.030	43.750	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	PHE	0	-0.087	-0.039	42.415	0.000	0.000	0.000	0.000	0.000	0.000
171	A	168	PHE	0	-0.107	-0.068	38.659	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.872	-0.930	43.730	0.005	0.005	0.000	0.000	0.000	0.000
173	A	170	GLY	0	-0.022	-0.011	46.942	0.000	0.000	0.000	0.000	0.000	0.000
174	A	171	PHE	0	-0.031	-0.012	40.446	0.000	0.000	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.029	-0.021	40.895	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	PRO	0	-0.016	0.006	37.744	0.000	0.000	0.000	0.000	0.000	0.000
177	A	174	VAL	0	-0.053	-0.024	32.933	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	175	PRO	0	0.062	0.036	32.131	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ALA	0	0.041	0.010	28.589	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	177	ALA	0	0.036	0.010	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	178	LYS	1	0.906	0.950	27.275	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	VAL	0	0.040	0.019	27.019	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	180	ALA	0	0.032	0.016	23.501	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.922	0.960	22.930	0.000	0.000	0.000	0.000	0.000	0.000
185	A	182	ALA	0	-0.009	0.008	23.615	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	183	PHE	0	0.054	0.016	20.557	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.802	-0.884	18.711	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.876	0.950	19.310	0.014	0.014	0.000	0.000	0.000	0.000
189	A	186	SER	0	-0.022	-0.020	20.034	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	187	VAL	0	0.029	0.017	14.291	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.005	-0.018	13.077	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	189	GLY	0	-0.029	0.011	16.964	0.000	0.000	0.000	0.000	0.000	0.000
193	A	190	ALA	0	0.005	-0.012	18.401	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	191	GLN	0	0.005	0.010	20.441	0.006	0.006	0.000	0.000	0.000	0.000
195	A	192	THR	0	0.063	0.020	21.876	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	193	GLY	0	0.062	0.037	23.727	0.001	0.001	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.979	-0.979	25.787	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	195	SER	0	-0.020	-0.010	26.822	0.001	0.001	0.000	0.000	0.000	0.000
199	A	196	TYR	0	-0.026	-0.048	23.382	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	197	GLN	0	0.023	0.022	28.758	0.000	0.000	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.069	-0.033	28.942	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	199	TYR	0	0.081	0.062	32.210	0.001	0.001	0.000	0.000	0.000	0.000

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