FMO DATABASE

FMODB ID: KGV33

Calculation Name: 2FM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FM9

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL52

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2195851.515212
FMO2-HF: Nuclear repulsion	2117625.050371
FMO2-HF: Total energy	-78226.464841
FMO2-MP2: Total energy	-78451.175125

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:49:PRO)

Summations of interaction energy for fragment #1(A:49:PRO)

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.
-2.107	1.72	1.292	-2.089	-3.031	-0.005

Interaction energy analysis for fragmet #1(A:49:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.002

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	51	LEU	0	0.018	-0.006	3.879	0.170	1.769	-0.013	-0.802	-0.785	0.003
4	A	52	GLU	-1	-0.809	-0.899	6.668	-0.804	-0.804	0.000	0.000	0.000	0.000
5	A	53	ASP	-1	-0.830	-0.898	2.917	-1.944	-0.306	0.279	-0.922	-0.995	-0.008
6	A	54	PHE	0	-0.052	-0.031	2.430	-0.534	0.056	1.026	-0.365	-1.251	0.000
7	A	55	PRO	0	0.027	-0.007	7.692	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	56	ALA	0	-0.023	-0.008	11.303	0.001	0.001	0.000	0.000	0.000	0.000
9	A	57	LEU	0	0.055	0.030	6.720	0.007	0.007	0.000	0.000	0.000	0.000
10	A	58	ILE	0	0.026	0.025	10.354	0.004	0.004	0.000	0.000	0.000	0.000
11	A	59	LYS	1	0.920	0.967	11.655	0.229	0.229	0.000	0.000	0.000	0.000
12	A	60	GLN	0	0.012	0.002	13.307	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	61	ALA	0	0.035	0.017	12.368	0.026	0.026	0.000	0.000	0.000	0.000
14	A	62	SER	0	-0.044	-0.042	14.434	0.023	0.023	0.000	0.000	0.000	0.000
15	A	63	LEU	0	-0.040	-0.015	16.943	0.035	0.035	0.000	0.000	0.000	0.000
16	A	64	ASP	-1	-0.800	-0.878	17.643	-0.270	-0.270	0.000	0.000	0.000	0.000
17	A	65	ALA	0	-0.068	-0.029	17.804	0.018	0.018	0.000	0.000	0.000	0.000
18	A	66	LEU	0	-0.015	-0.007	19.716	0.023	0.023	0.000	0.000	0.000	0.000
19	A	67	PHE	0	0.033	-0.011	22.551	0.019	0.019	0.000	0.000	0.000	0.000
20	A	68	LYS	1	0.944	0.982	21.539	0.299	0.299	0.000	0.000	0.000	0.000
21	A	69	CYS	0	-0.037	0.005	24.365	0.007	0.007	0.000	0.000	0.000	0.000
22	A	70	GLY	0	0.006	0.021	26.940	0.014	0.014	0.000	0.000	0.000	0.000
23	A	71	LYS	1	0.859	0.910	29.192	0.106	0.106	0.000	0.000	0.000	0.000
24	A	72	ASP	-1	-0.810	-0.901	30.223	-0.130	-0.130	0.000	0.000	0.000	0.000
25	A	73	ALA	0	-0.007	-0.003	24.847	0.001	0.001	0.000	0.000	0.000	0.000
26	A	74	GLU	-1	-0.866	-0.938	25.390	-0.180	-0.180	0.000	0.000	0.000	0.000
27	A	75	ALA	0	0.035	0.016	27.495	0.004	0.004	0.000	0.000	0.000	0.000
28	A	76	LEU	0	-0.058	-0.024	26.834	0.006	0.006	0.000	0.000	0.000	0.000
29	A	77	LYS	1	0.852	0.921	19.670	0.250	0.250	0.000	0.000	0.000	0.000
30	A	78	GLU	-1	-0.919	-0.934	25.752	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	79	VAL	0	-0.025	-0.004	28.824	0.007	0.007	0.000	0.000	0.000	0.000
32	A	80	PHE	0	-0.013	-0.015	21.673	0.004	0.004	0.000	0.000	0.000	0.000
33	A	81	THR	0	-0.067	-0.058	23.740	0.007	0.007	0.000	0.000	0.000	0.000
34	A	82	ASN	0	-0.012	-0.018	26.202	0.011	0.011	0.000	0.000	0.000	0.000
35	A	83	SER	0	-0.032	-0.010	29.327	0.009	0.009	0.000	0.000	0.000	0.000
36	A	84	ASN	0	0.006	-0.011	29.103	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	85	ASN	0	-0.015	0.007	31.077	0.005	0.005	0.000	0.000	0.000	0.000
38	A	86	VAL	0	0.036	0.007	26.170	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	87	ALA	0	0.030	0.025	27.127	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	88	GLY	0	0.083	0.024	28.522	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	89	LYS	1	0.847	0.910	24.966	0.099	0.099	0.000	0.000	0.000	0.000
42	A	90	LYS	1	0.835	0.922	22.968	0.083	0.083	0.000	0.000	0.000	0.000
43	A	91	ALA	0	0.025	0.006	24.347	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	92	ILE	0	-0.006	0.002	23.950	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	93	MET	0	0.008	0.001	20.121	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	94	GLU	-1	-0.846	-0.888	20.587	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	95	PHE	0	0.018	0.012	22.232	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	96	ALA	0	0.035	0.015	19.989	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	97	GLY	0	0.014	0.011	17.849	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	98	LEU	0	0.010	0.006	18.657	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	99	PHE	0	0.025	0.014	21.373	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	100	ARG	1	0.851	0.911	11.052	0.763	0.763	0.000	0.000	0.000	0.000
53	A	101	SER	0	-0.041	-0.031	17.763	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	102	ALA	0	0.055	0.018	18.668	0.004	0.004	0.000	0.000	0.000	0.000
55	A	103	LEU	0	-0.057	-0.012	19.687	0.008	0.008	0.000	0.000	0.000	0.000
56	A	104	ASN	0	-0.032	-0.027	14.707	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	105	ALA	0	-0.012	0.006	18.758	0.012	0.012	0.000	0.000	0.000	0.000
58	A	106	THR	0	0.027	-0.013	21.544	0.020	0.020	0.000	0.000	0.000	0.000
59	A	107	SER	0	-0.094	-0.073	20.594	0.004	0.004	0.000	0.000	0.000	0.000
60	A	108	ASP	-1	-0.871	-0.904	22.617	-0.206	-0.206	0.000	0.000	0.000	0.000
61	A	109	SER	0	-0.027	-0.016	25.447	0.019	0.019	0.000	0.000	0.000	0.000
62	A	110	PRO	0	0.028	0.007	28.242	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	111	GLU	-1	-0.790	-0.867	30.359	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	112	ALA	0	0.083	0.039	28.692	0.000	0.000	0.000	0.000	0.000	0.000
65	A	113	LYS	1	0.838	0.929	22.625	0.233	0.233	0.000	0.000	0.000	0.000
66	A	114	THR	0	-0.050	-0.039	28.076	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	115	LEU	0	-0.021	-0.013	31.422	0.001	0.001	0.000	0.000	0.000	0.000
68	A	116	LEU	0	0.016	0.009	23.841	0.003	0.003	0.000	0.000	0.000	0.000
69	A	117	MET	0	-0.019	-0.015	24.510	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	118	LYS	1	0.882	0.942	28.979	0.095	0.095	0.000	0.000	0.000	0.000
71	A	119	VAL	0	0.016	0.007	29.287	0.005	0.005	0.000	0.000	0.000	0.000
72	A	120	GLY	0	0.044	0.006	27.610	0.002	0.002	0.000	0.000	0.000	0.000
73	A	121	ALA	0	-0.020	0.009	28.380	0.002	0.002	0.000	0.000	0.000	0.000
74	A	122	GLU	-1	-0.844	-0.902	31.239	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	123	TYR	0	0.014	0.017	26.976	0.009	0.009	0.000	0.000	0.000	0.000
76	A	124	THR	0	-0.010	-0.041	27.334	0.006	0.006	0.000	0.000	0.000	0.000
77	A	125	ALA	0	0.002	-0.001	30.195	0.005	0.005	0.000	0.000	0.000	0.000
78	A	126	GLN	0	-0.059	-0.047	33.649	0.011	0.011	0.000	0.000	0.000	0.000
79	A	127	ILE	0	-0.001	0.005	27.733	0.004	0.004	0.000	0.000	0.000	0.000
80	A	128	ILE	0	-0.018	-0.010	31.289	0.005	0.005	0.000	0.000	0.000	0.000
81	A	129	LYS	1	0.920	0.957	34.055	0.078	0.078	0.000	0.000	0.000	0.000
82	A	130	ASP	-1	-0.799	-0.866	34.873	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	131	GLY	0	0.046	0.026	34.533	0.005	0.005	0.000	0.000	0.000	0.000
84	A	132	LEU	0	-0.051	-0.013	28.475	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	133	LYS	1	0.867	0.955	33.076	0.066	0.066	0.000	0.000	0.000	0.000
86	A	134	GLU	-1	-0.837	-0.914	35.327	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	135	LYS	1	0.838	0.917	36.825	0.047	0.047	0.000	0.000	0.000	0.000
88	A	136	SER	0	-0.033	-0.051	34.430	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	137	ALA	0	0.052	0.033	36.069	0.003	0.003	0.000	0.000	0.000	0.000
90	A	138	PHE	0	-0.038	-0.011	30.048	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	139	GLY	0	0.010	-0.010	30.752	0.001	0.001	0.000	0.000	0.000	0.000
92	A	140	PRO	0	-0.012	-0.016	31.795	0.002	0.002	0.000	0.000	0.000	0.000
93	A	141	TRP	0	0.060	0.035	33.207	0.005	0.005	0.000	0.000	0.000	0.000
94	A	142	LEU	0	-0.011	0.009	27.282	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	143	PRO	0	0.026	0.020	27.763	0.006	0.006	0.000	0.000	0.000	0.000
96	A	144	GLU	-1	-0.917	-0.957	29.313	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	145	THR	0	-0.008	-0.011	30.589	0.006	0.006	0.000	0.000	0.000	0.000
98	A	146	LYS	1	0.864	0.895	23.553	0.020	0.020	0.000	0.000	0.000	0.000
99	A	147	LYS	1	0.972	0.995	28.987	0.005	0.005	0.000	0.000	0.000	0.000
100	A	148	ALA	0	0.020	0.014	32.107	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	149	GLU	-1	-0.796	-0.880	24.541	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	150	ALA	0	0.032	0.012	28.779	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	151	LYS	1	0.864	0.919	29.650	0.024	0.024	0.000	0.000	0.000	0.000
104	A	152	LEU	0	0.007	0.016	28.410	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	153	GLU	-1	-0.808	-0.911	24.845	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	154	ASN	0	-0.125	-0.053	28.773	0.001	0.001	0.000	0.000	0.000	0.000
107	A	155	LEU	0	0.028	0.021	31.952	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	156	GLU	-1	-0.787	-0.894	27.495	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	157	LYS	1	0.813	0.898	25.740	0.038	0.038	0.000	0.000	0.000	0.000
110	A	158	GLN	0	-0.028	-0.025	30.660	0.004	0.004	0.000	0.000	0.000	0.000
111	A	159	LEU	0	0.012	0.010	33.591	0.001	0.001	0.000	0.000	0.000	0.000
112	A	160	LEU	0	-0.014	-0.012	28.335	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	161	ASP	-1	-0.926	-0.963	32.456	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.006	0.000	34.636	0.001	0.001	0.000	0.000	0.000	0.000
115	A	163	ILE	0	0.023	-0.005	34.430	0.001	0.001	0.000	0.000	0.000	0.000
116	A	164	LYS	1	0.914	0.966	29.415	0.057	0.057	0.000	0.000	0.000	0.000
117	A	165	ASN	0	-0.056	-0.018	35.640	0.000	0.000	0.000	0.000	0.000	0.000
118	A	166	ASN	0	-0.088	-0.043	39.001	0.006	0.006	0.000	0.000	0.000	0.000
119	A	167	THR	0	0.017	-0.010	40.323	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	168	GLY	0	0.013	0.002	42.719	0.003	0.003	0.000	0.000	0.000	0.000
121	A	169	GLY	0	-0.011	-0.014	45.267	0.000	0.000	0.000	0.000	0.000	0.000
122	A	170	GLU	-1	-0.777	-0.869	46.059	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	171	LEU	0	0.022	0.030	39.120	0.001	0.001	0.000	0.000	0.000	0.000
124	A	172	SER	0	0.021	0.026	42.690	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	173	LYS	1	0.780	0.891	44.746	0.027	0.027	0.000	0.000	0.000	0.000
126	A	174	LEU	0	0.028	0.010	42.079	0.001	0.001	0.000	0.000	0.000	0.000
127	A	175	SER	0	-0.019	-0.031	40.008	0.000	0.000	0.000	0.000	0.000	0.000
128	A	176	THR	0	0.014	-0.004	41.215	0.000	0.000	0.000	0.000	0.000	0.000
129	A	177	ASN	0	-0.053	-0.038	43.997	0.000	0.000	0.000	0.000	0.000	0.000
130	A	178	LEU	0	0.011	0.020	36.205	0.001	0.001	0.000	0.000	0.000	0.000
131	A	179	VAL	0	0.010	-0.010	39.935	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	180	MET	0	-0.020	-0.013	41.181	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	GLN	0	-0.027	-0.011	42.616	0.001	0.001	0.000	0.000	0.000	0.000
134	A	182	GLU	-1	-0.840	-0.911	36.897	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	183	VAL	0	0.007	0.010	36.421	0.000	0.000	0.000	0.000	0.000	0.000
136	A	184	MET	0	0.027	0.027	38.347	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	185	PRO	0	-0.022	-0.008	40.329	0.001	0.001	0.000	0.000	0.000	0.000
138	A	186	TYR	0	-0.039	-0.012	31.956	0.003	0.003	0.000	0.000	0.000	0.000
139	A	187	ILE	0	0.035	0.010	37.613	0.000	0.000	0.000	0.000	0.000	0.000
140	A	188	ALA	0	-0.034	-0.016	38.967	0.000	0.000	0.000	0.000	0.000	0.000
141	A	189	SER	0	-0.001	-0.019	38.294	0.002	0.002	0.000	0.000	0.000	0.000
142	A	190	CYS	0	-0.059	-0.014	35.946	0.001	0.001	0.000	0.000	0.000	0.000
143	A	191	ILE	0	-0.004	0.001	38.068	0.000	0.000	0.000	0.000	0.000	0.000
144	A	192	GLU	-1	-0.828	-0.902	41.368	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	193	HIS	0	-0.019	-0.017	36.642	0.004	0.004	0.000	0.000	0.000	0.000
146	A	194	ASN	0	-0.090	-0.039	37.678	0.001	0.001	0.000	0.000	0.000	0.000
147	A	195	PHE	0	0.000	-0.008	40.728	0.000	0.000	0.000	0.000	0.000	0.000
148	A	196	GLY	0	0.020	0.035	43.451	0.002	0.002	0.000	0.000	0.000	0.000
149	A	197	CYS	0	-0.087	-0.041	45.189	0.001	0.001	0.000	0.000	0.000	0.000
150	A	198	THR	0	-0.009	-0.010	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	199	LEU	0	-0.013	-0.008	44.641	0.000	0.000	0.000	0.000	0.000	0.000
152	A	200	ASP	-1	-0.765	-0.849	47.938	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	201	PRO	0	0.027	-0.014	50.556	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	202	LEU	0	-0.003	0.020	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	203	THR	0	-0.012	-0.051	46.950	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.837	0.912	45.614	0.022	0.022	0.000	0.000	0.000	0.000
157	A	205	SER	0	0.021	0.030	47.578	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	206	ASN	0	-0.027	-0.024	49.065	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	207	LEU	0	0.001	-0.001	42.825	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	208	THR	0	0.012	-0.021	44.230	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	209	HIS	0	-0.017	-0.005	45.372	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	210	LEU	0	-0.076	-0.026	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	211	VAL	0	0.025	-0.004	39.480	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	212	ASP	-1	-0.875	-0.938	41.113	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	213	LYS	1	0.976	0.994	42.908	0.050	0.050	0.000	0.000	0.000	0.000
166	A	214	ALA	0	-0.045	-0.021	39.352	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	215	ALA	0	0.029	0.005	38.200	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	216	ALA	0	0.031	0.015	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	217	LYS	1	0.796	0.871	40.241	0.057	0.057	0.000	0.000	0.000	0.000
170	A	218	ALA	0	0.000	0.006	35.278	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	219	VAL	0	0.022	0.001	36.489	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.835	-0.882	38.283	-0.060	-0.060	0.000	0.000	0.000	0.000
173	A	221	ALA	0	-0.025	-0.018	36.566	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	222	LEU	0	-0.012	-0.011	31.803	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	223	ASP	-1	-0.748	-0.855	35.598	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	224	MET	0	-0.063	-0.037	38.486	0.000	0.000	0.000	0.000	0.000	0.000
177	A	225	CYS	0	-0.077	-0.034	32.836	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	226	HIS	0	0.000	0.004	34.716	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	227	GLN	0	-0.074	-0.029	35.735	0.002	0.002	0.000	0.000	0.000	0.000
180	A	228	LYS	1	0.810	0.892	34.274	0.081	0.081	0.000	0.000	0.000	0.000
181	A	243	HIS	0	0.006	-0.001	25.706	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	244	LEU	0	0.003	0.000	20.948	0.009	0.009	0.000	0.000	0.000	0.000
183	A	245	GLU	-1	-0.803	-0.889	24.930	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	246	MET	0	0.036	0.012	26.721	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	247	GLN	0	-0.027	-0.012	23.559	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	248	THR	0	-0.026	-0.016	21.672	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	249	LEU	0	0.008	0.004	24.743	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	250	ILE	0	-0.009	0.014	27.942	0.003	0.003	0.000	0.000	0.000	0.000
189	A	251	PRO	0	0.020	0.013	25.292	0.003	0.003	0.000	0.000	0.000	0.000
190	A	252	LEU	0	-0.036	0.000	24.303	0.003	0.003	0.000	0.000	0.000	0.000
191	A	253	LEU	0	0.018	-0.005	28.015	0.005	0.005	0.000	0.000	0.000	0.000
192	A	254	LEU	0	-0.002	0.010	30.971	0.005	0.005	0.000	0.000	0.000	0.000
193	A	255	ARG	1	0.758	0.841	26.337	0.103	0.103	0.000	0.000	0.000	0.000
194	A	256	ASN	0	-0.017	-0.028	31.103	0.001	0.001	0.000	0.000	0.000	0.000
195	A	257	VAL	0	-0.023	0.010	33.042	0.004	0.004	0.000	0.000	0.000	0.000
196	A	258	PHE	0	-0.002	-0.020	31.787	0.004	0.004	0.000	0.000	0.000	0.000
197	A	259	ALA	0	-0.026	-0.006	32.959	0.003	0.003	0.000	0.000	0.000	0.000
198	A	260	GLN	0	-0.051	-0.025	35.022	0.005	0.005	0.000	0.000	0.000	0.000
199	A	261	ILE	0	-0.045	-0.009	38.067	0.005	0.005	0.000	0.000	0.000	0.000
200	A	262	PRO	0	-0.035	-0.012	39.352	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	263	ALA	0	-0.007	0.001	39.284	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:49:PRO)