FMO DATABASE

FMODB ID: KGLZ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2541316.630513
FMO2-HF: Nuclear repulsion	2455989.381752
FMO2-HF: Total energy	-85327.24876
FMO2-MP2: Total energy	-85576.746464

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.
-8.623	-0.965	2.735	-3.696	-6.697	0.014

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 : 0.025 / q_NPA : 0.016

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	-0.025	-0.020	3.352	2.896	5.570	0.073	-1.395	-1.352	0.005
4	A	3	PHE	0	0.039	0.009	5.513	-0.395	-0.318	-0.001	-0.010	-0.066	0.000
5	A	4	SER	0	-0.045	-0.045	9.169	0.286	0.286	0.000	0.000	0.000	0.000
6	A	5	ILE	0	0.007	0.007	11.744	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.032	-0.011	15.518	0.048	0.048	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.032	-0.007	18.174	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.035	0.015	21.752	0.014	0.014	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.826	-0.912	25.306	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	10	PRO	0	-0.031	-0.024	27.726	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.973	-0.971	31.024	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.047	-0.047	29.857	0.004	0.004	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.013	0.002	30.648	0.003	0.003	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.058	-0.017	26.547	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.009	0.003	23.483	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.048	-0.009	20.872	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.018	0.012	16.871	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.024	-0.011	14.700	0.053	0.053	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.004	-0.002	9.463	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.030	0.018	8.316	0.111	0.111	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.010	0.008	2.726	-1.379	-0.334	0.474	-0.544	-0.975	0.007
23	A	22	GLY	0	0.045	0.026	2.636	-2.658	-1.584	0.698	-0.702	-1.070	0.002
24	A	23	SER	0	-0.032	-0.019	2.718	-2.833	-0.989	1.218	-0.736	-2.326	0.000
25	A	24	LEU	0	0.023	0.021	4.177	-1.109	-0.989	0.005	-0.045	-0.081	0.000
26	A	25	CYS	0	-0.074	-0.037	7.161	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.036	0.041	6.923	-0.269	-0.269	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.028	-0.010	8.305	-0.247	-0.247	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.053	-0.016	11.595	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	29	TRP	0	-0.037	-0.014	7.827	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.010	0.006	7.842	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.038	-0.006	10.775	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.879	0.949	13.106	0.275	0.275	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.044	0.010	17.508	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.803	-0.898	20.974	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.025	0.020	24.689	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.040	0.012	27.692	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.006	-0.006	24.938	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.041	0.025	24.148	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.069	-0.021	18.498	0.021	0.021	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.029	-0.034	17.126	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.022	0.017	12.288	0.038	0.038	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.093	-0.052	12.212	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	43	GLN	0	0.038	0.008	7.131	0.148	0.148	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.015	-0.001	6.203	0.410	0.410	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.019	-0.009	4.793	-0.642	-0.600	-0.001	-0.003	-0.038	0.000
47	A	46	ALA	0	-0.031	-0.013	5.851	0.593	0.593	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.004	0.030	6.639	0.153	0.153	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.050	0.029	9.450	0.219	0.219	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.039	0.003	13.227	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.028	0.014	14.743	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	TRP	0	0.028	0.008	13.399	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.012	0.007	15.886	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.957	-0.973	16.621	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.912	-0.970	19.910	-0.171	-0.171	0.000	0.000	0.000	0.000
56	A	55	VAL	0	-0.034	-0.014	18.609	0.014	0.014	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.004	-0.003	20.118	0.013	0.013	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.018	-0.014	23.003	0.018	0.018	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.022	0.002	23.760	0.013	0.013	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.012	-0.003	23.006	0.005	0.005	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.720	0.841	24.461	0.112	0.112	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.920	-0.946	29.173	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.042	-0.015	30.599	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.058	-0.020	27.432	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	HIS	0	0.071	0.039	26.603	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	65	PRO	0	0.037	-0.002	23.076	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.954	-0.987	23.020	-0.252	-0.252	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.892	-0.942	23.717	-0.199	-0.199	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.015	-0.003	23.622	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.013	-0.013	18.251	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.011	0.004	20.425	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.039	-0.021	22.572	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.030	0.027	18.537	0.005	0.005	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.046	-0.028	16.730	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.053	-0.025	19.145	0.007	0.007	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.005	-0.003	22.260	0.004	0.004	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.780	-0.862	16.808	-0.322	-0.322	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.038	-0.036	19.158	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.009	-0.006	16.059	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.881	0.938	14.357	0.228	0.228	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.003	0.002	13.879	-0.094	-0.094	0.000	0.000	0.000	0.000
82	A	81	TYR	0	0.003	0.004	9.739	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.806	0.900	9.254	0.308	0.308	0.000	0.000	0.000	0.000
84	A	83	GLN	0	0.001	0.000	9.088	-0.258	-0.258	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.034	-0.004	11.279	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.037	0.032	14.007	0.018	0.018	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.022	0.004	16.131	0.020	0.020	0.000	0.000	0.000	0.000
88	A	87	MET	0	-0.040	-0.007	19.416	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.756	-0.868	22.192	-0.137	-0.137	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.005	-0.021	25.713	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.064	-0.027	27.947	0.011	0.011	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.017	-0.010	25.437	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASN	0	-0.082	-0.024	25.383	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.017	-0.004	20.933	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	94	ALA	0	-0.008	0.011	20.891	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.022	-0.008	15.592	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	96	PHE	0	-0.014	0.016	14.457	0.037	0.037	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.006	-0.015	11.118	-0.164	-0.164	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.012	0.013	12.403	0.085	0.085	0.000	0.000	0.000	0.000
100	A	99	SER	0	0.014	-0.021	11.747	-0.140	-0.140	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.924	-0.966	11.099	-0.468	-0.468	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.095	-0.034	7.191	-0.383	-0.383	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.034	0.008	4.450	0.337	0.426	-0.001	-0.005	-0.083	0.000
104	A	103	ASP	-1	-0.858	-0.891	6.662	-1.176	-1.176	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.002	-0.008	8.028	-0.166	-0.166	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.865	0.898	8.937	0.680	0.680	0.000	0.000	0.000	0.000
107	A	106	GLY	0	-0.033	-0.011	10.622	0.134	0.134	0.000	0.000	0.000	0.000
108	A	107	SER	0	0.002	-0.012	12.915	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.013	0.005	15.675	0.033	0.033	0.000	0.000	0.000	0.000
110	A	109	THR	0	0.014	0.016	18.828	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.010	0.002	19.273	0.013	0.013	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.018	-0.018	24.079	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.021	0.019	24.872	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.070	0.017	21.743	0.013	0.013	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.050	-0.010	17.200	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.036	0.037	15.504	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.030	-0.027	12.471	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.043	0.008	8.927	0.067	0.067	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.077	-0.039	4.451	-1.319	-1.279	-0.001	-0.015	-0.024	0.000
120	A	119	MET	0	0.005	0.036	2.754	-0.699	-0.138	0.272	-0.235	-0.597	0.000
121	A	120	LEU	0	-0.023	-0.006	5.468	0.395	0.395	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.011	0.001	8.672	0.090	0.090	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.838	-0.930	10.820	-0.282	-0.282	0.000	0.000	0.000	0.000
124	A	123	ASN	0	-0.011	-0.015	13.635	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.033	-0.018	15.779	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.051	0.047	11.137	0.033	0.033	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.028	0.009	12.100	0.055	0.055	0.000	0.000	0.000	0.000
128	A	127	GLY	0	-0.018	-0.002	15.523	0.054	0.054	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.052	0.024	17.345	0.034	0.034	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.059	-0.013	12.698	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.026	-0.021	17.258	0.028	0.028	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.967	-0.983	20.136	-0.116	-0.116	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.007	0.000	19.886	0.021	0.021	0.000	0.000	0.000	0.000
134	A	133	PHE	0	-0.042	-0.026	20.184	0.019	0.019	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.057	-0.040	22.082	0.013	0.013	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.009	0.004	25.135	0.010	0.010	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.064	-0.007	24.750	0.015	0.015	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.883	-0.945	26.676	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.073	-0.036	25.334	0.010	0.010	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.049	0.003	26.995	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.033	0.016	22.897	0.003	0.003	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.850	-0.947	22.298	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.950	0.968	21.368	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.892	0.988	22.183	0.069	0.069	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.021	-0.005	18.171	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.018	-0.021	17.224	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.020	0.010	17.729	0.011	0.011	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.006	0.008	17.156	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.036	-0.018	11.902	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.036	0.015	13.921	0.005	0.005	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.004	0.004	15.972	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.034	-0.020	12.456	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.934	-0.987	11.143	0.204	0.204	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.033	-0.013	12.498	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.037	-0.005	15.014	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	GLY	0	-0.031	0.003	11.796	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.050	-0.046	8.926	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.808	-0.906	9.608	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	158	PHE	0	-0.041	-0.013	9.879	0.066	0.066	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.765	0.844	4.630	0.588	0.680	-0.001	-0.006	-0.085	0.000
161	A	160	GLY	0	0.061	0.050	6.112	0.209	0.209	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.017	-0.012	5.468	0.280	0.280	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.018	-0.013	6.032	-0.285	-0.285	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.061	-0.040	6.593	-0.509	-0.509	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.044	0.008	8.362	0.097	0.097	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.032	-0.016	10.862	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	166	MET	0	0.017	0.017	13.434	-0.047	-0.047	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.023	-0.004	16.605	0.020	0.020	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.003	-0.006	18.835	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.013	0.000	22.350	0.014	0.014	0.000	0.000	0.000	0.000
171	A	170	HIS	0	0.045	0.003	25.208	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.032	0.018	28.899	0.005	0.005	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.815	-0.900	31.943	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.876	0.938	27.842	0.024	0.024	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.023	0.029	28.420	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	175	PRO	0	-0.017	-0.017	23.771	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.031	0.027	21.945	0.014	0.014	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.018	-0.009	18.996	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.042	-0.018	18.356	0.016	0.016	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.849	0.891	13.901	-0.242	-0.242	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.018	0.019	12.902	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.764	-0.886	11.258	0.528	0.528	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.039	-0.010	10.086	0.182	0.182	0.000	0.000	0.000	0.000
184	A	183	HIS	0	-0.020	0.007	11.072	-0.120	-0.120	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.057	-0.018	11.106	0.116	0.116	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.915	-0.969	11.743	0.400	0.400	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.067	0.030	12.875	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.025	0.018	9.486	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.044	0.024	11.789	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.035	0.020	14.281	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.024	-0.017	15.851	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.010	-0.008	14.305	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.927	-0.953	17.142	0.055	0.055	0.000	0.000	0.000	0.000
194	A	193	GLN	0	-0.044	-0.034	20.084	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.041	-0.015	18.407	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	195	TYR	0	0.052	0.012	20.933	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	196	GLN	0	0.023	0.019	22.488	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.887	0.955	24.657	-0.140	-0.140	0.000	0.000	0.000	0.000
199	A	198	ALA	0	-0.010	0.006	24.147	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.041	-0.034	25.429	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.026	-0.018	28.163	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.002	-0.010	31.126	0.004	0.004	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.810	-0.893	34.089	0.054	0.054	0.000	0.000	0.000	0.000
204	A	203	TYR	0	-0.018	0.006	26.847	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.045	0.019	30.813	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.881	-0.943	31.920	0.024	0.024	0.000	0.000	0.000	0.000
207	A	206	TRP	0	0.000	0.000	29.522	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	ALA	0	0.008	-0.002	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	208	ARG	1	0.759	0.869	32.188	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.024	-0.012	34.745	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	210	VAL	0	-0.011	0.001	31.703	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	PRO	0	-0.049	-0.020	34.089	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.002	0.009	32.168	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.053	-0.024	31.283	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.061	-0.057	33.816	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.844	-0.909	36.591	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.946	0.963	34.827	0.019	0.019	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.951	-0.977	37.465	0.000	0.000	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.791	0.915	36.332	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	219	ILE	0	-0.029	-0.016	38.963	0.003	0.003	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.039	-0.027	37.814	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.806	-0.891	41.024	0.015	0.015	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.971	-0.979	43.380	0.012	0.012	0.000	0.000	0.000	0.000
224	A	223	GLY	0	-0.021	-0.014	47.021	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	HIS	0	-0.066	-0.049	47.618	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	HIS	0	0.046	0.029	44.195	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	HIS	0	-0.058	-0.024	45.984	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	HIS	0	-0.010	0.005	39.681	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	HIS	0	0.041	0.009	38.560	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	229	HIS	1	0.846	0.923	31.059	-0.059	-0.059	0.000	0.000	0.000	0.000

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