FMO DATABASE

FMODB ID: 94YQ2

Calculation Name: 1AIP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AIP

Chain ID: C

ChEMBL ID:

UniProt ID: P43895

Base Structure: X-ray

Registration Date: 2023-06-21

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044444.138329
FMO2-HF: Nuclear repulsion	1965718.068398
FMO2-HF: Total energy	-78726.069931
FMO2-MP2: Total energy	-78954.012728

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:2:SER)

Summations of interaction energy for fragment #1(C: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.
-13.589	-11.425	10.638	-5.268	-7.534	0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.031

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	4	MET	0	-0.040	-0.032	2.292	-7.346	-4.816	3.515	-2.558	-3.486	0.025
4	C	5	GLU	-1	-0.904	-0.990	1.789	-5.321	-6.714	7.115	-2.426	-3.296	0.009
5	C	6	LEU	0	0.048	0.071	3.722	-0.698	0.191	0.009	-0.274	-0.625	0.000
6	C	7	ILE	0	0.082	0.029	5.091	0.479	0.617	-0.001	-0.010	-0.127	0.000
7	C	8	LYS	1	0.873	0.940	6.048	0.244	0.244	0.000	0.000	0.000	0.000
8	C	9	LYS	1	0.952	0.991	7.015	0.786	0.786	0.000	0.000	0.000	0.000
9	C	10	LEU	0	0.059	0.036	8.721	0.142	0.142	0.000	0.000	0.000	0.000
10	C	11	ARG	1	0.783	0.875	10.413	0.257	0.257	0.000	0.000	0.000	0.000
11	C	12	GLU	-1	-0.988	-0.981	11.451	-0.258	-0.258	0.000	0.000	0.000	0.000
12	C	13	ALA	0	0.042	0.054	12.855	0.040	0.040	0.000	0.000	0.000	0.000
13	C	14	THR	0	-0.069	-0.062	14.505	0.069	0.069	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.007	0.020	16.072	0.038	0.038	0.000	0.000	0.000	0.000
15	C	16	ALA	0	0.061	0.026	16.562	0.029	0.029	0.000	0.000	0.000	0.000
16	C	17	GLY	0	0.078	0.019	17.006	0.009	0.009	0.000	0.000	0.000	0.000
17	C	18	MET	0	0.014	0.010	12.005	0.018	0.018	0.000	0.000	0.000	0.000
18	C	19	MET	0	-0.001	-0.011	13.661	0.013	0.013	0.000	0.000	0.000	0.000
19	C	20	ASP	-1	-0.834	-0.918	15.425	-0.062	-0.062	0.000	0.000	0.000	0.000
20	C	21	VAL	0	-0.046	0.005	11.457	-0.030	-0.030	0.000	0.000	0.000	0.000
21	C	22	LYS	1	0.955	0.973	10.415	-0.433	-0.433	0.000	0.000	0.000	0.000
22	C	23	ARG	1	0.920	0.942	12.346	-0.037	-0.037	0.000	0.000	0.000	0.000
23	C	24	ALA	0	0.049	0.031	14.726	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	25	LEU	0	0.032	0.003	8.632	-0.030	-0.030	0.000	0.000	0.000	0.000
25	C	26	GLU	-1	-1.001	-1.007	12.251	0.103	0.103	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.962	-1.005	13.841	-0.105	-0.105	0.000	0.000	0.000	0.000
27	C	28	ALA	0	-0.039	-0.007	15.184	0.019	0.019	0.000	0.000	0.000	0.000
28	C	29	GLY	0	0.005	0.017	13.379	-0.047	-0.047	0.000	0.000	0.000	0.000
29	C	30	TRP	0	-0.019	-0.014	7.135	0.131	0.131	0.000	0.000	0.000	0.000
30	C	31	ASP	-1	-0.840	-0.937	8.365	-0.988	-0.988	0.000	0.000	0.000	0.000
31	C	32	GLU	-1	-0.879	-0.942	8.368	-1.345	-1.345	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.870	-0.922	11.879	-0.473	-0.473	0.000	0.000	0.000	0.000
33	C	34	LYS	1	0.809	0.893	13.118	0.562	0.562	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.098	0.051	12.756	0.056	0.056	0.000	0.000	0.000	0.000
35	C	36	VAL	0	-0.042	-0.013	13.439	0.076	0.076	0.000	0.000	0.000	0.000
36	C	37	GLN	0	0.005	0.005	15.781	0.060	0.060	0.000	0.000	0.000	0.000
37	C	38	LEU	0	0.108	0.045	17.432	0.038	0.038	0.000	0.000	0.000	0.000
38	C	39	LEU	0	-0.126	-0.059	14.433	0.039	0.039	0.000	0.000	0.000	0.000
39	C	40	ARG	1	0.891	0.939	17.845	0.297	0.297	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.936	-0.958	21.337	-0.132	-0.132	0.000	0.000	0.000	0.000
41	C	42	ARG	1	0.826	0.921	17.958	0.160	0.160	0.000	0.000	0.000	0.000
42	C	43	GLY	0	-0.040	-0.039	22.751	0.018	0.018	0.000	0.000	0.000	0.000
43	C	44	ALA	0	0.082	0.042	24.042	0.013	0.013	0.000	0.000	0.000	0.000
44	C	45	MET	0	-0.002	0.006	25.613	0.014	0.014	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.879	0.955	22.000	0.097	0.097	0.000	0.000	0.000	0.000
46	C	47	ALA	0	0.046	0.028	27.974	0.008	0.008	0.000	0.000	0.000	0.000
47	C	48	ALA	0	0.027	0.012	29.899	0.006	0.006	0.000	0.000	0.000	0.000
48	C	49	LYS	1	0.853	0.935	30.616	0.049	0.049	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.884	0.917	29.421	0.055	0.055	0.000	0.000	0.000	0.000
50	C	51	ALA	0	0.042	0.045	34.211	0.002	0.002	0.000	0.000	0.000	0.000
51	C	52	ASP	-1	-0.863	-0.930	36.271	-0.036	-0.036	0.000	0.000	0.000	0.000
52	C	53	ARG	1	0.730	0.870	32.229	0.037	0.037	0.000	0.000	0.000	0.000
53	C	54	GLU	-1	-0.813	-0.901	38.434	-0.029	-0.029	0.000	0.000	0.000	0.000
54	C	55	ALA	0	0.002	-0.016	37.379	0.000	0.000	0.000	0.000	0.000	0.000
55	C	56	ARG	1	0.772	0.879	39.413	0.027	0.027	0.000	0.000	0.000	0.000
56	C	57	GLU	-1	-0.851	-0.909	38.092	-0.032	-0.032	0.000	0.000	0.000	0.000
57	C	58	GLY	0	-0.001	-0.005	37.192	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	59	ILE	0	-0.039	-0.023	36.465	0.002	0.002	0.000	0.000	0.000	0.000
59	C	60	ILE	0	-0.038	-0.015	39.661	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	61	GLY	0	0.014	0.008	38.770	0.000	0.000	0.000	0.000	0.000	0.000
61	C	62	HIS	0	-0.008	-0.027	39.566	0.002	0.002	0.000	0.000	0.000	0.000
62	C	63	TYR	0	0.033	0.000	38.930	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	64	ILE	0	-0.026	-0.002	41.242	0.003	0.003	0.000	0.000	0.000	0.000
64	C	65	HIS	0	0.053	0.031	41.846	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	66	HIS	0	0.041	0.010	42.302	0.004	0.004	0.000	0.000	0.000	0.000
66	C	67	ASN	0	-0.009	0.010	44.247	0.002	0.002	0.000	0.000	0.000	0.000
67	C	68	GLN	0	-0.004	-0.024	47.053	0.003	0.003	0.000	0.000	0.000	0.000
68	C	69	ARG	1	0.916	0.970	48.599	0.036	0.036	0.000	0.000	0.000	0.000
69	C	70	VAL	0	0.020	0.018	45.479	0.001	0.001	0.000	0.000	0.000	0.000
70	C	71	GLY	0	-0.016	0.000	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	72	VAL	0	-0.032	-0.017	41.750	0.001	0.001	0.000	0.000	0.000	0.000
72	C	73	LEU	0	-0.021	-0.012	43.537	0.000	0.000	0.000	0.000	0.000	0.000
73	C	74	VAL	0	0.014	0.002	38.989	0.000	0.000	0.000	0.000	0.000	0.000
74	C	75	GLU	-1	-0.836	-0.888	41.024	-0.037	-0.037	0.000	0.000	0.000	0.000
75	C	76	LEU	0	-0.008	0.002	33.781	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	77	ASN	0	0.024	0.007	38.224	0.002	0.002	0.000	0.000	0.000	0.000
77	C	78	CYS	0	-0.025	0.005	33.997	-0.004	-0.004	0.000	0.000	0.000	0.000
78	C	79	GLU	-1	-0.805	-0.914	34.290	-0.036	-0.036	0.000	0.000	0.000	0.000
79	C	80	THR	0	-0.078	-0.061	33.138	0.004	0.004	0.000	0.000	0.000	0.000
80	C	81	ASP	-1	-0.826	-0.920	35.198	-0.036	-0.036	0.000	0.000	0.000	0.000
81	C	82	PHE	0	-0.028	-0.027	31.789	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	83	VAL	0	-0.018	-0.005	29.778	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	84	ALA	0	0.025	0.026	31.722	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	85	ARG	1	0.909	0.946	33.214	0.035	0.035	0.000	0.000	0.000	0.000
85	C	86	ASN	0	-0.031	-0.017	26.005	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	87	GLU	-1	-0.904	-0.960	25.591	-0.110	-0.110	0.000	0.000	0.000	0.000
87	C	88	LEU	0	0.024	0.011	23.131	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	89	PHE	0	-0.014	0.017	27.548	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	90	GLN	0	-0.022	-0.023	30.912	0.000	0.000	0.000	0.000	0.000	0.000
90	C	91	ASN	0	0.001	0.002	26.935	0.007	0.007	0.000	0.000	0.000	0.000
91	C	92	LEU	0	0.014	0.020	29.680	0.001	0.001	0.000	0.000	0.000	0.000
92	C	93	ALA	0	0.042	0.012	31.029	0.002	0.002	0.000	0.000	0.000	0.000
93	C	94	LYN	0	-0.005	0.012	33.300	0.003	0.003	0.000	0.000	0.000	0.000
94	C	95	ASP	-1	-0.919	-0.975	29.840	-0.096	-0.096	0.000	0.000	0.000	0.000
95	C	96	LEU	0	-0.042	-0.026	33.462	0.002	0.002	0.000	0.000	0.000	0.000
96	C	97	ALA	0	0.000	0.006	35.560	0.003	0.003	0.000	0.000	0.000	0.000
97	C	98	MET	0	-0.025	-0.022	34.876	0.001	0.001	0.000	0.000	0.000	0.000
98	C	99	HIS	0	0.014	-0.004	35.391	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	100	ILE	0	-0.003	0.001	37.357	0.002	0.002	0.000	0.000	0.000	0.000
100	C	101	ALA	0	-0.023	-0.012	40.716	0.003	0.003	0.000	0.000	0.000	0.000
101	C	102	MET	0	-0.044	-0.016	39.373	0.003	0.003	0.000	0.000	0.000	0.000
102	C	103	MET	0	-0.006	-0.017	37.083	0.003	0.003	0.000	0.000	0.000	0.000
103	C	104	ASN	0	-0.078	-0.024	41.449	0.002	0.002	0.000	0.000	0.000	0.000
104	C	105	PRO	0	-0.019	0.010	41.370	0.001	0.001	0.000	0.000	0.000	0.000
105	C	106	ARG	1	0.909	0.954	43.981	0.038	0.038	0.000	0.000	0.000	0.000
106	C	107	TYR	0	0.007	-0.015	45.170	0.002	0.002	0.000	0.000	0.000	0.000
107	C	108	VAL	0	-0.026	0.001	40.639	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	109	SER	0	0.019	-0.030	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
109	C	110	ALA	0	0.024	0.010	42.084	0.002	0.002	0.000	0.000	0.000	0.000
110	C	111	GLU	-1	-0.876	-0.934	42.226	-0.045	-0.045	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.888	-0.941	45.430	-0.040	-0.040	0.000	0.000	0.000	0.000
112	C	113	ILE	0	-0.047	-0.035	46.477	0.002	0.002	0.000	0.000	0.000	0.000
113	C	114	PRO	0	0.009	0.012	49.451	0.000	0.000	0.000	0.000	0.000	0.000
114	C	115	ALA	0	0.091	0.023	50.694	0.000	0.000	0.000	0.000	0.000	0.000
115	C	116	GLU	-1	-0.893	-0.960	51.724	-0.026	-0.026	0.000	0.000	0.000	0.000
116	C	117	GLU	-1	-0.968	-0.982	53.462	-0.031	-0.031	0.000	0.000	0.000	0.000
117	C	118	LEU	0	0.017	0.022	48.031	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	GLU	-1	-0.843	-0.931	51.862	-0.033	-0.033	0.000	0.000	0.000	0.000
119	C	120	LYS	1	0.796	0.901	53.476	0.031	0.031	0.000	0.000	0.000	0.000
120	C	121	GLU	-1	-0.842	-0.986	51.589	-0.035	-0.035	0.000	0.000	0.000	0.000
121	C	122	ARG	1	0.944	1.005	50.148	0.033	0.033	0.000	0.000	0.000	0.000
122	C	123	GLN	0	-0.012	-0.007	52.870	0.000	0.000	0.000	0.000	0.000	0.000
123	C	124	ILE	0	-0.058	0.018	55.838	0.001	0.001	0.000	0.000	0.000	0.000
124	C	125	TYR	0	-0.102	-0.073	49.161	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	126	ILE	0	0.001	0.003	53.168	0.000	0.000	0.000	0.000	0.000	0.000
126	C	127	GLN	0	-0.017	-0.008	55.481	0.001	0.001	0.000	0.000	0.000	0.000
127	C	128	ALA	0	-0.001	-0.022	56.376	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	ALA	0	0.032	0.031	54.470	0.000	0.000	0.000	0.000	0.000	0.000
129	C	130	LEU	0	0.006	0.007	56.449	0.000	0.000	0.000	0.000	0.000	0.000
130	C	131	ASN	0	-0.093	-0.038	59.399	0.001	0.001	0.000	0.000	0.000	0.000
131	C	132	GLU	-1	-0.942	-0.959	55.324	-0.033	-0.033	0.000	0.000	0.000	0.000
132	C	133	GLY	0	-0.017	0.001	59.087	0.000	0.000	0.000	0.000	0.000	0.000
133	C	134	LYS	1	0.847	0.934	53.380	0.033	0.033	0.000	0.000	0.000	0.000
134	C	135	PRO	0	-0.026	-0.006	55.163	0.001	0.001	0.000	0.000	0.000	0.000
135	C	136	GLN	0	0.090	0.016	55.970	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	137	GLN	0	0.097	0.038	52.879	0.000	0.000	0.000	0.000	0.000	0.000
137	C	138	ILE	0	-0.092	-0.036	50.438	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	139	ALA	0	0.010	-0.021	51.067	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	140	GLU	-1	-0.880	-0.937	51.095	-0.032	-0.032	0.000	0.000	0.000	0.000
140	C	141	LYS	1	0.917	0.965	45.643	0.041	0.041	0.000	0.000	0.000	0.000
141	C	142	ILE	0	0.008	0.007	47.081	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	143	ALA	0	0.064	0.030	47.856	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	144	GLU	-1	-0.856	-0.924	44.396	-0.046	-0.046	0.000	0.000	0.000	0.000
144	C	145	GLY	0	-0.008	0.004	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	146	ARG	1	0.877	0.950	44.324	0.041	0.041	0.000	0.000	0.000	0.000
146	C	147	LEU	0	0.042	0.008	46.499	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.825	0.898	37.279	0.069	0.069	0.000	0.000	0.000	0.000
148	C	149	LYS	1	0.892	0.943	42.239	0.048	0.048	0.000	0.000	0.000	0.000
149	C	150	TYR	0	0.058	0.029	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	151	LEU	0	0.016	-0.001	42.450	0.000	0.000	0.000	0.000	0.000	0.000
151	C	152	GLU	-1	-0.855	-0.904	38.119	-0.074	-0.074	0.000	0.000	0.000	0.000
152	C	153	GLU	-1	-0.932	-0.968	40.568	-0.052	-0.052	0.000	0.000	0.000	0.000
153	C	154	VAL	0	0.018	0.025	43.310	0.000	0.000	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.031	0.008	40.503	0.001	0.001	0.000	0.000	0.000	0.000
155	C	156	LEU	0	0.027	0.018	37.607	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	157	LEU	0	0.008	0.003	35.809	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	158	GLU	-1	-0.838	-0.927	35.821	-0.073	-0.073	0.000	0.000	0.000	0.000
158	C	159	GLN	0	-0.003	0.006	37.376	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	160	PRO	0	-0.014	0.009	33.991	-0.004	-0.004	0.000	0.000	0.000	0.000
160	C	161	PHE	0	0.019	-0.015	28.810	0.005	0.005	0.000	0.000	0.000	0.000
161	C	162	VAL	0	0.035	0.006	32.519	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	163	LYS	1	0.847	0.935	29.480	0.101	0.101	0.000	0.000	0.000	0.000
163	C	164	ASP	-1	-0.890	-0.968	26.037	-0.161	-0.161	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.929	-0.933	29.282	-0.107	-0.107	0.000	0.000	0.000	0.000
165	C	166	LYS	1	0.908	0.964	23.593	0.183	0.183	0.000	0.000	0.000	0.000
166	C	167	VAL	0	-0.048	-0.018	26.049	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	168	LYS	1	0.883	0.954	29.267	0.084	0.084	0.000	0.000	0.000	0.000
168	C	169	VAL	0	0.046	0.020	31.127	-0.006	-0.006	0.000	0.000	0.000	0.000
169	C	170	LYS	1	0.822	0.898	31.751	0.068	0.068	0.000	0.000	0.000	0.000
170	C	171	GLU	-1	-0.908	-0.953	27.670	-0.124	-0.124	0.000	0.000	0.000	0.000
171	C	172	LEU	0	-0.006	0.018	27.150	-0.008	-0.008	0.000	0.000	0.000	0.000
172	C	173	ILE	0	0.018	-0.001	27.996	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	174	GLN	0	-0.027	-0.020	28.314	-0.006	-0.006	0.000	0.000	0.000	0.000
174	C	175	GLN	0	-0.002	-0.006	21.380	0.003	0.003	0.000	0.000	0.000	0.000
175	C	176	ALA	0	-0.006	-0.007	24.467	-0.006	-0.006	0.000	0.000	0.000	0.000
176	C	177	ILE	0	0.013	0.008	26.064	0.001	0.001	0.000	0.000	0.000	0.000
177	C	178	ALA	0	-0.071	-0.027	23.355	0.006	0.006	0.000	0.000	0.000	0.000
178	C	179	LYS	1	0.873	0.945	19.913	0.192	0.192	0.000	0.000	0.000	0.000
179	C	180	ILE	0	-0.036	0.009	23.065	0.005	0.005	0.000	0.000	0.000	0.000
180	C	181	GLY	0	-0.054	-0.032	26.221	0.008	0.008	0.000	0.000	0.000	0.000
181	C	182	GLU	-1	-0.806	-0.886	27.991	-0.037	-0.037	0.000	0.000	0.000	0.000
182	C	183	ASN	0	-0.046	-0.028	31.369	-0.011	-0.011	0.000	0.000	0.000	0.000
183	C	184	ILE	0	-0.003	-0.002	30.305	0.001	0.001	0.000	0.000	0.000	0.000
184	C	185	VAL	0	-0.021	-0.008	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	186	VAL	0	0.015	0.011	36.728	0.000	0.000	0.000	0.000	0.000	0.000
186	C	187	ARG	1	0.865	0.925	39.187	0.041	0.041	0.000	0.000	0.000	0.000
187	C	188	ARG	1	0.892	0.926	42.720	0.036	0.036	0.000	0.000	0.000	0.000
188	C	189	PHE	0	0.039	0.020	42.469	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	190	CYS	0	-0.064	-0.026	44.458	0.003	0.003	0.000	0.000	0.000	0.000
190	C	191	ARG	1	0.906	0.971	44.796	0.044	0.044	0.000	0.000	0.000	0.000
191	C	192	PHE	0	-0.037	-0.006	47.416	0.002	0.002	0.000	0.000	0.000	0.000
192	C	193	GLU	-1	-0.854	-0.932	49.108	-0.043	-0.043	0.000	0.000	0.000	0.000
193	C	194	LEU	0	-0.052	-0.055	50.623	0.002	0.002	0.000	0.000	0.000	0.000
194	C	195	GLY	0	-0.051	-0.019	53.601	0.000	0.000	0.000	0.000	0.000	0.000
195	C	196	ALA	0	0.019	0.021	52.732	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:2:SER)