FMO DATABASE

FMODB ID: ZVV9N

Calculation Name: 5AOO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOO

Chain ID: C

ChEMBL ID:

UniProt ID: O91464

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2163473.18025
FMO2-HF: Nuclear repulsion	2080405.036706
FMO2-HF: Total energy	-83068.143544
FMO2-MP2: Total energy	-83310.830461

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:1:HIS)

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

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.
0.272	4.367	0.177	-1.823	-2.45	0.001

Interaction energy analysis for fragmet #1(C:1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.024

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	3	LYS	1	0.931	0.964	3.038	-1.787	2.169	0.178	-1.807	-2.327	0.001
4	C	4	THR	0	0.024	0.004	4.378	1.099	1.238	-0.001	-0.016	-0.123	0.000
5	C	5	ARG	1	0.988	0.987	6.925	0.929	0.929	0.000	0.000	0.000	0.000
6	C	6	ALA	0	0.000	0.011	10.002	0.200	0.200	0.000	0.000	0.000	0.000
7	C	7	VAL	0	0.003	0.005	12.774	-0.014	-0.014	0.000	0.000	0.000	0.000
8	C	8	PRO	0	0.000	-0.013	16.242	0.019	0.019	0.000	0.000	0.000	0.000
9	C	9	GLY	0	0.041	0.031	19.425	0.029	0.029	0.000	0.000	0.000	0.000
10	C	10	ALA	0	-0.001	-0.003	16.400	0.018	0.018	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.013	0.002	18.252	0.018	0.018	0.000	0.000	0.000	0.000
12	C	12	THR	0	-0.079	-0.036	20.021	0.044	0.044	0.000	0.000	0.000	0.000
13	C	13	PHE	0	0.037	0.025	22.893	0.001	0.001	0.000	0.000	0.000	0.000
14	C	14	GLY	0	0.023	0.009	25.430	-0.010	-0.010	0.000	0.000	0.000	0.000
15	C	15	SER	0	-0.017	-0.008	27.173	0.009	0.009	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.010	0.002	29.510	0.013	0.013	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.039	-0.005	22.869	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	18	ALA	0	0.011	0.002	24.428	0.019	0.019	0.000	0.000	0.000	0.000
19	C	19	GLY	0	-0.024	-0.012	20.993	-0.021	-0.021	0.000	0.000	0.000	0.000
20	C	20	GLN	0	-0.016	-0.017	20.065	-0.037	-0.037	0.000	0.000	0.000	0.000
21	C	21	GLU	-1	-0.906	-0.953	21.635	-0.019	-0.019	0.000	0.000	0.000	0.000
22	C	22	LEU	0	0.006	0.014	20.516	0.022	0.022	0.000	0.000	0.000	0.000
23	C	23	PRO	0	-0.032	-0.031	21.088	-0.010	-0.010	0.000	0.000	0.000	0.000
24	C	24	LEU	0	0.041	0.024	24.276	0.015	0.015	0.000	0.000	0.000	0.000
25	C	25	CYS	0	-0.034	-0.035	27.038	-0.007	-0.007	0.000	0.000	0.000	0.000
26	C	26	GLY	0	-0.016	0.009	26.290	0.006	0.006	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.006	0.011	27.264	0.014	0.014	0.000	0.000	0.000	0.000
28	C	28	ARG	1	0.970	0.988	29.751	-0.168	-0.168	0.000	0.000	0.000	0.000
29	C	29	ALA	0	0.011	0.004	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	30	TYR	0	-0.005	-0.016	34.078	0.000	0.000	0.000	0.000	0.000	0.000
31	C	31	TYR	0	-0.002	0.007	36.949	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	32	PRO	0	0.043	0.015	39.620	0.001	0.001	0.000	0.000	0.000	0.000
33	C	33	PRO	0	0.009	-0.006	43.392	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	34	ASN	0	-0.017	-0.014	42.357	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	35	ALA	0	0.026	0.014	46.574	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	36	TYR	0	-0.027	-0.008	48.342	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	37	ILE	0	-0.014	0.004	47.756	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	38	PRO	0	0.000	0.007	50.467	0.000	0.000	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.019	-0.022	51.774	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	40	GLN	0	0.022	0.023	44.470	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	41	VAL	0	-0.006	0.012	46.769	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	42	ARG	1	0.825	0.886	43.543	-0.010	-0.010	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.827	-0.906	43.494	-0.030	-0.030	0.000	0.000	0.000	0.000
44	C	44	TRP	0	0.046	0.011	42.959	0.003	0.003	0.000	0.000	0.000	0.000
45	C	45	LEU	0	-0.032	-0.021	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.786	-0.894	48.146	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	47	PHE	0	-0.026	-0.025	48.016	0.002	0.002	0.000	0.000	0.000	0.000
48	C	48	ALA	0	-0.011	-0.008	51.976	0.000	0.000	0.000	0.000	0.000	0.000
49	C	49	HIS	0	0.030	0.027	53.440	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	ARG	1	0.882	0.962	55.271	0.009	0.009	0.000	0.000	0.000	0.000
51	C	51	PRO	0	-0.003	-0.013	57.546	-0.002	-0.002	0.000	0.000	0.000	0.000
52	C	52	GLY	0	0.053	-0.001	59.906	0.001	0.001	0.000	0.000	0.000	0.000
53	C	53	LEU	0	-0.060	0.000	61.212	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	MET	0	-0.031	-0.013	62.607	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	55	ALA	0	-0.005	-0.001	64.087	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	56	THR	0	-0.005	-0.001	67.723	0.001	0.001	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.022	-0.012	70.980	0.000	0.000	0.000	0.000	0.000	0.000
58	C	58	PRO	0	-0.009	-0.004	73.535	0.001	0.001	0.000	0.000	0.000	0.000
59	C	59	TRP	0	0.021	0.012	77.217	0.000	0.000	0.000	0.000	0.000	0.000
60	C	60	THR	0	-0.041	-0.064	80.096	0.001	0.001	0.000	0.000	0.000	0.000
61	C	61	MET	0	-0.028	-0.010	83.810	0.000	0.000	0.000	0.000	0.000	0.000
62	C	62	ALA	0	-0.057	-0.019	86.773	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.793	-0.861	81.845	-0.019	-0.019	0.000	0.000	0.000	0.000
64	C	64	GLU	-1	-0.912	-0.954	84.946	-0.019	-0.019	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.030	-0.034	84.122	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	ALA	0	-0.077	-0.052	81.189	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	GLU	-1	-0.828	-0.889	80.289	-0.026	-0.026	0.000	0.000	0.000	0.000
68	C	68	ARG	1	0.891	0.940	73.273	0.032	0.032	0.000	0.000	0.000	0.000
69	C	69	LEU	0	0.000	0.002	75.681	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	GLY	0	-0.002	-0.009	71.787	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	ILE	0	-0.046	-0.030	68.542	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	PHE	0	0.008	0.014	62.362	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	PRO	0	0.034	0.025	61.763	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	VAL	0	0.014	-0.007	58.619	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	SER	0	0.045	0.012	57.121	-0.002	-0.002	0.000	0.000	0.000	0.000
76	C	76	PRO	0	-0.007	0.006	53.048	0.003	0.003	0.000	0.000	0.000	0.000
77	C	77	SER	0	-0.024	-0.007	55.113	0.001	0.001	0.000	0.000	0.000	0.000
78	C	78	ALA	0	-0.009	-0.008	57.745	0.002	0.002	0.000	0.000	0.000	0.000
79	C	79	ILE	0	-0.018	-0.016	55.081	0.002	0.002	0.000	0.000	0.000	0.000
80	C	80	ALA	0	-0.002	-0.006	53.163	0.001	0.001	0.000	0.000	0.000	0.000
81	C	81	GLY	0	0.009	-0.002	54.924	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	THR	0	-0.019	0.001	57.589	0.001	0.001	0.000	0.000	0.000	0.000
83	C	83	GLY	0	0.028	0.024	58.287	0.002	0.002	0.000	0.000	0.000	0.000
84	C	84	ALA	0	-0.016	0.007	58.590	0.002	0.002	0.000	0.000	0.000	0.000
85	C	85	PRO	0	0.037	0.018	54.866	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	86	ILE	0	0.017	0.010	53.426	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	87	SER	0	-0.048	-0.022	53.219	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	88	TYR	0	0.028	0.020	46.949	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	89	VAL	0	0.017	0.004	48.203	-0.003	-0.003	0.000	0.000	0.000	0.000
90	C	90	ILE	0	-0.025	-0.019	48.417	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	91	SER	0	-0.045	-0.024	49.209	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	92	LEU	0	0.022	0.026	44.331	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	93	PHE	0	-0.045	-0.020	41.662	-0.006	-0.006	0.000	0.000	0.000	0.000
94	C	94	SER	0	0.034	0.017	43.109	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	95	GLN	0	-0.017	-0.006	44.539	0.000	0.000	0.000	0.000	0.000	0.000
96	C	96	TRP	0	0.023	0.014	47.280	0.003	0.003	0.000	0.000	0.000	0.000
97	C	97	ARG	1	0.892	0.928	47.370	0.052	0.052	0.000	0.000	0.000	0.000
98	C	98	GLY	0	0.051	0.029	52.166	0.002	0.002	0.000	0.000	0.000	0.000
99	C	99	GLU	-1	-0.831	-0.896	54.702	-0.039	-0.039	0.000	0.000	0.000	0.000
100	C	100	LEU	0	-0.042	-0.017	56.168	0.001	0.001	0.000	0.000	0.000	0.000
101	C	101	ALA	0	0.012	0.008	59.379	0.001	0.001	0.000	0.000	0.000	0.000
102	C	102	ALA	0	0.014	0.011	61.751	0.000	0.000	0.000	0.000	0.000	0.000
103	C	103	HIS	1	0.801	0.861	61.850	0.020	0.020	0.000	0.000	0.000	0.000
104	C	104	LEU	0	-0.004	0.014	66.991	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	LEU	0	0.006	0.006	70.196	0.001	0.001	0.000	0.000	0.000	0.000
106	C	106	PHE	0	0.073	0.026	71.920	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	107	THR	0	-0.112	-0.057	73.727	0.001	0.001	0.000	0.000	0.000	0.000
108	C	108	GLY	0	0.015	0.018	76.588	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	SER	0	-0.006	-0.011	80.261	0.001	0.001	0.000	0.000	0.000	0.000
110	C	110	ALA	0	0.038	0.008	83.162	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	111	GLN	0	-0.045	-0.031	84.175	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	HIS	0	-0.020	-0.003	83.711	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	TYR	0	0.029	0.022	84.640	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	GLY	0	0.059	0.026	83.949	0.000	0.000	0.000	0.000	0.000	0.000
115	C	115	ARG	1	0.794	0.892	80.727	0.016	0.016	0.000	0.000	0.000	0.000
116	C	116	LEU	0	0.035	0.040	76.546	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	117	VAL	0	-0.040	-0.029	75.682	0.000	0.000	0.000	0.000	0.000	0.000
118	C	118	VAL	0	0.005	0.017	70.015	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	119	CYS	0	-0.036	-0.019	71.518	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	TYR	0	0.019	-0.007	62.352	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	THR	0	-0.015	-0.012	67.419	0.000	0.000	0.000	0.000	0.000	0.000
122	C	122	PRO	0	0.015	-0.004	63.509	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	123	ALA	0	-0.017	-0.003	60.975	0.000	0.000	0.000	0.000	0.000	0.000
124	C	124	ALA	0	0.017	0.011	63.115	0.000	0.000	0.000	0.000	0.000	0.000
125	C	125	PRO	0	0.004	-0.003	64.946	0.000	0.000	0.000	0.000	0.000	0.000
126	C	126	GLN	0	-0.037	-0.019	65.970	0.001	0.001	0.000	0.000	0.000	0.000
127	C	127	PRO	0	-0.007	0.012	67.969	0.000	0.000	0.000	0.000	0.000	0.000
128	C	128	PRO	0	-0.021	-0.007	69.442	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	SER	0	-0.044	-0.043	72.656	0.001	0.001	0.000	0.000	0.000	0.000
130	C	130	THR	0	0.008	-0.001	75.674	0.001	0.001	0.000	0.000	0.000	0.000
131	C	131	MET	0	0.066	0.051	76.707	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	132	GLN	0	0.005	-0.011	77.383	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	133	GLU	-1	-0.863	-0.911	74.440	-0.036	-0.036	0.000	0.000	0.000	0.000
134	C	134	ALA	0	0.039	0.012	73.120	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	135	MET	0	-0.049	-0.009	73.145	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	ARG	1	0.905	0.972	73.910	0.035	0.035	0.000	0.000	0.000	0.000
137	C	137	GLY	0	-0.017	0.001	70.436	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	138	THR	0	-0.028	-0.013	67.696	0.001	0.001	0.000	0.000	0.000	0.000
139	C	139	TYR	0	0.025	0.015	69.997	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	THR	0	-0.009	-0.010	71.959	0.001	0.001	0.000	0.000	0.000	0.000
141	C	141	VAL	0	-0.027	-0.014	74.010	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	TRP	0	0.017	0.004	74.588	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	ASP	-1	-0.831	-0.909	77.139	-0.014	-0.014	0.000	0.000	0.000	0.000
144	C	144	VAL	0	-0.005	-0.012	77.922	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	ASN	0	-0.083	-0.037	79.294	0.001	0.001	0.000	0.000	0.000	0.000
146	C	146	ALA	0	0.039	0.006	78.471	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	ALA	0	-0.034	0.010	74.501	0.001	0.001	0.000	0.000	0.000	0.000
148	C	148	SER	0	0.007	-0.015	73.185	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	149	THR	0	-0.018	-0.013	68.657	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	150	LEU	0	-0.017	0.021	70.847	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	GLU	-1	-0.824	-0.910	65.757	-0.017	-0.017	0.000	0.000	0.000	0.000
152	C	152	PHE	0	-0.003	-0.004	66.828	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.006	-0.001	62.389	0.000	0.000	0.000	0.000	0.000	0.000
154	C	154	ILE	0	-0.001	0.000	61.916	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	155	PRO	0	-0.019	-0.015	61.206	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	156	PHE	0	0.004	0.008	53.251	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.033	-0.008	58.545	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	158	SER	0	-0.045	-0.038	54.734	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	159	ASN	0	0.001	0.006	55.213	0.001	0.001	0.000	0.000	0.000	0.000
160	C	160	SER	0	-0.025	-0.016	51.138	-0.002	-0.002	0.000	0.000	0.000	0.000
161	C	161	TYR	0	0.003	-0.006	49.198	0.003	0.003	0.000	0.000	0.000	0.000
162	C	162	TRP	0	-0.004	-0.012	45.822	0.003	0.003	0.000	0.000	0.000	0.000
163	C	163	LYS	1	0.782	0.922	49.904	0.060	0.060	0.000	0.000	0.000	0.000
164	C	164	THR	0	0.003	-0.027	47.922	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	165	VAL	0	-0.046	-0.024	48.597	0.003	0.003	0.000	0.000	0.000	0.000
166	C	166	ASP	-1	-0.804	-0.904	49.015	-0.082	-0.082	0.000	0.000	0.000	0.000
167	C	167	VAL	0	-0.010	-0.014	50.529	0.002	0.002	0.000	0.000	0.000	0.000
168	C	168	ASN	0	-0.065	-0.038	49.686	0.003	0.003	0.000	0.000	0.000	0.000
169	C	169	ASN	0	-0.008	0.005	52.465	0.003	0.003	0.000	0.000	0.000	0.000
170	C	170	PRO	0	-0.009	-0.003	54.101	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	171	ASP	-1	-0.897	-0.960	56.341	-0.062	-0.062	0.000	0.000	0.000	0.000
172	C	172	ALA	0	0.040	0.031	54.069	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	173	LEU	0	0.066	0.010	55.531	0.002	0.002	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.040	-0.013	49.903	0.002	0.002	0.000	0.000	0.000	0.000
175	C	175	SER	0	-0.019	-0.001	52.029	0.000	0.000	0.000	0.000	0.000	0.000
176	C	176	THR	0	0.084	0.047	54.213	0.003	0.003	0.000	0.000	0.000	0.000
177	C	177	THR	0	-0.012	-0.007	57.362	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	178	GLY	0	0.033	0.016	59.645	0.001	0.001	0.000	0.000	0.000	0.000
179	C	179	TYR	0	-0.025	0.007	62.982	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	VAL	0	0.041	0.027	64.631	0.001	0.001	0.000	0.000	0.000	0.000
181	C	181	SER	0	-0.030	-0.018	67.180	0.000	0.000	0.000	0.000	0.000	0.000
182	C	182	ILE	0	-0.011	-0.001	70.303	0.001	0.001	0.000	0.000	0.000	0.000
183	C	183	TRP	0	0.016	-0.012	73.469	0.000	0.000	0.000	0.000	0.000	0.000
184	C	184	VAL	0	0.023	0.023	77.191	0.001	0.001	0.000	0.000	0.000	0.000
185	C	185	GLN	0	-0.027	-0.038	79.758	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	ASN	0	-0.047	-0.039	81.957	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.089	0.030	84.104	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	LEU	0	-0.016	0.020	83.032	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	VAL	0	0.002	-0.014	85.523	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	GLY	0	0.050	0.006	87.814	0.000	0.000	0.000	0.000	0.000	0.000
191	C	191	PRO	0	-0.040	-0.004	90.053	0.000	0.000	0.000	0.000	0.000	0.000
192	C	192	HIS	0	0.060	0.022	92.449	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	193	THR	0	-0.059	-0.037	93.333	0.001	0.001	0.000	0.000	0.000	0.000
194	C	194	ALA	0	0.012	0.032	88.943	0.001	0.001	0.000	0.000	0.000	0.000
195	C	195	PRO	0	-0.035	-0.032	85.141	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	ALA	0	0.075	0.042	87.077	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.002	-0.001	82.023	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	198	ALA	0	-0.026	-0.021	80.533	0.001	0.001	0.000	0.000	0.000	0.000
199	C	199	LEU	0	-0.010	0.005	75.380	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	200	VAL	0	0.025	0.020	72.701	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	GLN	0	-0.016	-0.001	69.706	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.043	0.026	67.792	0.001	0.001	0.000	0.000	0.000	0.000
203	C	203	PHE	0	-0.015	-0.017	64.047	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ILE	0	-0.030	-0.021	59.981	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	205	SER	0	0.013	0.016	58.338	0.001	0.001	0.000	0.000	0.000	0.000
206	C	206	ALA	0	-0.019	-0.014	54.398	-0.002	-0.002	0.000	0.000	0.000	0.000
207	C	207	GLY	0	0.036	0.025	56.402	0.002	0.002	0.000	0.000	0.000	0.000
208	C	208	GLU	-1	-0.886	-0.972	55.221	-0.019	-0.019	0.000	0.000	0.000	0.000
209	C	209	SER	0	-0.057	-0.040	53.276	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	PHE	0	-0.043	-0.003	51.470	-0.004	-0.004	0.000	0.000	0.000	0.000
211	C	211	ASN	0	0.001	0.000	47.494	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	212	VAL	0	0.042	0.010	46.349	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	213	ARG	1	0.845	0.933	42.267	0.086	0.086	0.000	0.000	0.000	0.000
214	C	214	LEU	0	0.006	-0.006	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	215	MET	0	0.030	0.021	35.784	0.004	0.004	0.000	0.000	0.000	0.000
216	C	216	GLN	0	-0.036	-0.015	40.334	-0.013	-0.013	0.000	0.000	0.000	0.000
217	C	217	ASN	0	-0.008	0.004	42.215	0.006	0.006	0.000	0.000	0.000	0.000
218	C	218	PRO	0	-0.018	-0.021	43.671	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	219	ALA	0	0.007	0.007	47.310	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.016	0.011	49.414	-0.002	-0.002	0.000	0.000	0.000	0.000

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