FMO DATABASE

FMODB ID: 5JVQZ

Calculation Name: 2IMH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IMH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LQD5

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2548086.419438
FMO2-HF: Nuclear repulsion	2462758.541427
FMO2-HF: Total energy	-85327.878011
FMO2-MP2: Total energy	-85577.280273

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-8.727	-1.775	5.13	-3.942	-8.139	0.007

Interaction energy analysis for fragmet #1(A:0: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 : 0.021

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	2	THR	0	-0.028	-0.025	3.151	2.887	5.682	0.076	-1.425	-1.446	0.004
4	A	3	PHE	0	0.042	0.006	5.250	-0.405	-0.319	-0.001	-0.012	-0.073	0.000
5	A	4	SER	0	-0.035	-0.048	8.886	0.312	0.312	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.006	0.006	11.560	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.033	-0.003	15.385	0.048	0.048	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.029	-0.011	18.195	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.027	0.004	21.770	0.015	0.015	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.782	-0.869	25.381	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	10	PRO	0	-0.009	-0.018	27.949	0.006	0.006	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.986	-0.966	31.400	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.053	-0.061	29.972	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.013	0.004	31.286	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.052	-0.009	26.710	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.007	0.007	23.914	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.054	-0.012	20.991	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.029	0.017	17.121	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.027	-0.008	14.735	0.053	0.053	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.013	-0.004	9.373	-0.123	-0.123	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.012	0.011	8.086	0.099	0.099	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.013	0.007	2.604	-1.726	-0.702	0.781	-0.636	-1.169	0.008
23	A	22	GLY	0	0.050	0.039	2.390	-2.375	-1.724	1.593	-0.885	-1.359	0.001
24	A	23	SER	0	-0.022	-0.020	2.631	-3.143	-1.682	2.539	-0.737	-3.263	-0.006
25	A	24	LEU	0	0.019	0.029	4.123	-1.167	-1.024	0.007	-0.054	-0.095	0.000
26	A	25	CYS	0	-0.047	-0.042	7.274	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.036	0.040	6.978	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.029	-0.006	8.426	-0.237	-0.237	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.067	-0.025	11.455	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	29	TRP	0	-0.045	-0.016	7.639	-0.227	-0.227	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.011	0.017	8.037	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.039	-0.016	11.071	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.771	0.877	13.420	0.228	0.228	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.045	-0.001	17.695	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.800	-0.888	21.206	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.036	0.024	24.934	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.077	-0.028	28.073	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.001	0.001	25.340	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.040	0.016	24.383	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.063	-0.012	19.139	0.023	0.023	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.036	-0.036	17.509	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.034	0.019	12.348	0.043	0.043	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.054	-0.030	12.361	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	43	GLN	0	0.009	-0.001	7.336	0.199	0.199	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.031	0.006	6.365	0.374	0.374	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.026	-0.009	4.940	-0.802	-0.802	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.030	-0.018	5.992	0.601	0.601	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.002	0.023	7.004	0.148	0.148	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.021	0.009	9.863	0.194	0.194	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.022	0.015	13.607	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.031	0.023	15.238	0.000	0.000	0.000	0.000	0.000	0.000
52	A	51	TRP	0	0.064	0.024	13.617	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.044	0.021	16.377	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.820	-0.904	17.192	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.923	-0.978	20.464	-0.188	-0.188	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.017	-0.007	18.748	0.013	0.013	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.009	0.005	20.189	0.012	0.012	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.037	-0.024	23.236	0.018	0.018	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.048	0.016	24.211	0.012	0.012	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.010	0.005	23.371	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.731	0.845	25.013	0.094	0.094	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.912	-0.940	29.547	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.032	-0.012	30.733	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.067	-0.029	27.594	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	HIS	0	0.059	0.040	26.798	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.009	-0.015	23.345	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.917	-0.970	23.138	-0.263	-0.263	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.884	-0.937	24.023	-0.187	-0.187	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.006	0.004	23.816	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.003	-0.005	18.655	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.013	0.008	20.877	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.048	-0.011	23.233	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.013	0.016	18.766	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.045	-0.033	17.077	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.055	-0.038	19.505	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.003	0.002	22.687	0.013	0.013	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.791	-0.851	16.941	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.033	-0.033	19.426	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.005	-0.003	16.468	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.842	0.898	14.676	0.238	0.238	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.021	0.007	14.059	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.010	0.000	10.179	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.795	0.883	9.298	0.266	0.266	0.000	0.000	0.000	0.000
84	A	83	GLN	0	-0.010	-0.012	9.055	-0.247	-0.247	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.036	-0.007	11.468	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.032	0.020	14.226	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.020	-0.003	16.375	0.024	0.024	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.029	0.009	19.537	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.728	-0.844	22.382	-0.125	-0.125	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.034	-0.033	25.873	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.063	-0.020	28.202	0.011	0.011	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.017	-0.001	25.448	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	ASN	0	-0.104	-0.041	25.577	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.001	-0.016	21.235	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	ALA	0	-0.013	0.009	21.315	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.010	-0.009	16.025	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	96	PHE	0	0.026	0.025	14.721	0.034	0.034	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.023	-0.029	11.302	-0.163	-0.163	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.001	0.025	13.027	0.080	0.080	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.025	-0.054	12.166	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.850	-0.896	11.116	-0.591	-0.591	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.075	-0.037	7.411	-0.435	-0.435	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.009	0.004	4.574	0.479	0.579	-0.001	-0.005	-0.093	0.000
104	A	103	ASP	-1	-0.817	-0.882	6.702	-1.263	-1.263	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.011	-0.013	8.372	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.800	0.878	9.403	0.764	0.764	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.002	0.001	11.375	0.140	0.140	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.001	-0.022	12.944	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.011	0.004	15.676	0.028	0.028	0.000	0.000	0.000	0.000
110	A	109	THR	0	0.029	0.026	18.881	0.004	0.004	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.012	-0.024	19.360	0.011	0.011	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.008	-0.017	24.103	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	SER	0	-0.018	0.016	25.372	0.008	0.008	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.086	0.024	21.904	0.014	0.014	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.048	-0.009	17.474	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.032	0.030	15.373	0.020	0.020	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.035	-0.029	12.562	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.045	0.007	8.995	0.087	0.087	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.052	-0.020	4.824	-0.945	-0.886	-0.001	-0.009	-0.049	0.000
120	A	119	MET	0	-0.012	0.024	2.934	-0.648	-0.115	0.138	-0.176	-0.496	0.000
121	A	120	LEU	0	-0.006	0.010	5.652	0.362	0.362	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.023	0.010	8.819	0.102	0.102	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.769	-0.867	10.852	-0.330	-0.330	0.000	0.000	0.000	0.000
124	A	123	ASN	0	-0.043	-0.032	13.618	-0.090	-0.090	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.057	-0.054	15.876	0.010	0.010	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.007	0.019	11.070	0.033	0.033	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.033	0.007	12.272	0.057	0.057	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.021	0.009	15.602	0.053	0.053	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.069	0.025	17.479	0.031	0.031	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.069	-0.010	12.445	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.031	-0.031	17.061	0.028	0.028	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.973	-0.989	19.961	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.002	-0.010	19.838	0.019	0.019	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.029	-0.014	20.220	0.020	0.020	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.041	-0.031	22.108	0.011	0.011	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.029	-0.002	25.117	0.008	0.008	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.062	-0.016	24.900	0.015	0.015	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.881	-0.953	26.796	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.058	-0.016	25.146	0.008	0.008	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.046	0.007	27.054	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.014	0.015	22.874	0.005	0.005	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.796	-0.916	22.120	0.009	0.009	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.859	0.911	21.178	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.857	0.952	21.952	0.050	0.050	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.031	-0.007	18.126	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.025	-0.020	17.247	0.009	0.009	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.023	0.010	17.532	0.015	0.015	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.020	0.018	17.118	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.030	-0.014	11.661	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.019	0.003	13.808	0.011	0.011	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.010	0.000	16.191	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.023	-0.013	12.200	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.906	-0.976	11.387	0.335	0.335	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.040	-0.018	12.521	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.025	0.002	15.074	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	155	GLY	0	-0.027	0.001	11.704	-0.088	-0.088	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.036	-0.037	8.477	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.812	-0.913	9.158	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	PHE	0	-0.025	-0.016	9.850	0.072	0.072	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.780	0.860	5.009	1.031	1.031	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.000	0.019	5.144	0.110	0.210	-0.001	-0.003	-0.096	0.000
162	A	161	LEU	0	-0.021	-0.017	5.358	0.204	0.204	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.042	-0.023	5.617	-0.406	-0.406	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.033	-0.037	6.478	-0.550	-0.550	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.023	0.002	8.008	0.159	0.159	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.036	-0.018	10.622	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	166	MET	0	0.033	0.015	13.306	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.020	0.006	16.487	0.020	0.020	0.000	0.000	0.000	0.000
169	A	168	VAL	0	0.007	0.002	18.770	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.021	-0.006	22.302	0.014	0.014	0.000	0.000	0.000	0.000
171	A	170	HIS	0	0.055	0.002	25.254	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.034	0.015	28.969	0.006	0.006	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.820	-0.888	32.098	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.849	0.919	27.432	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.035	0.030	28.300	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	175	PRO	0	-0.021	-0.028	23.950	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.022	0.021	22.277	0.016	0.016	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.030	-0.006	19.150	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.035	-0.017	18.446	0.016	0.016	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.830	0.875	14.078	-0.273	-0.273	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.034	0.005	12.681	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.748	-0.853	11.238	0.617	0.617	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.024	-0.003	9.953	0.121	0.121	0.000	0.000	0.000	0.000
184	A	183	HIS	0	-0.016	0.008	10.978	-0.124	-0.124	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.048	-0.014	10.857	0.154	0.154	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.909	-0.964	11.814	0.445	0.445	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.036	0.015	12.694	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.053	0.019	9.332	-0.090	-0.090	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.032	0.021	11.001	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.048	0.025	14.100	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.057	-0.031	15.409	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.009	0.010	14.130	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.767	-0.862	16.985	0.060	0.060	0.000	0.000	0.000	0.000
194	A	193	GLN	0	-0.001	-0.009	20.086	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.030	0.004	18.220	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	195	TYR	0	0.060	0.016	20.806	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.026	-0.014	22.484	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.815	0.915	23.772	-0.184	-0.184	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.014	-0.006	23.931	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.046	-0.032	25.411	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.026	-0.018	28.098	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.017	0.001	31.055	0.004	0.004	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.800	-0.900	33.777	0.073	0.073	0.000	0.000	0.000	0.000
204	A	203	TYR	0	0.013	0.015	26.405	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.016	0.012	31.318	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.846	-0.914	32.229	0.037	0.037	0.000	0.000	0.000	0.000
207	A	206	TRP	0	0.006	0.005	29.381	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	ALA	0	-0.008	-0.007	30.278	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.746	0.829	32.165	-0.038	-0.038	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.001	-0.004	35.012	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.028	0.002	31.453	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	PRO	0	-0.043	-0.020	34.159	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.038	-0.001	32.488	0.003	0.003	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.049	-0.020	31.030	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.064	-0.067	33.669	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.837	-0.908	36.532	0.010	0.010	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.964	0.979	35.656	0.008	0.008	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.967	-0.988	37.294	0.008	0.008	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.787	0.907	35.950	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	219	ILE	0	-0.041	-0.022	38.954	0.003	0.003	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.020	-0.020	37.782	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.787	-0.864	41.095	0.026	0.026	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.963	-0.972	43.588	0.019	0.019	0.000	0.000	0.000	0.000
224	A	223	GLY	0	-0.009	-0.005	47.300	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	HIS	0	-0.086	-0.053	48.290	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	HIS	0	0.017	0.008	44.016	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	HIS	0	-0.047	-0.023	45.767	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	HIS	0	-0.036	-0.009	39.084	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	HIS	0	0.048	0.008	38.458	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	229	HIS	1	0.823	0.925	30.816	-0.075	-0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)