FMO DATABASE

FMODB ID: 72VNK

Calculation Name: 2GHP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GHP

Chain ID: A

ChEMBL ID:

UniProt ID: P49960

Base Structure: X-ray

Registration Date: 2023-09-19

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2836441.287656
FMO2-HF: Nuclear repulsion	2741926.623819
FMO2-HF: Total energy	-94514.663837
FMO2-MP2: Total energy	-94789.534887

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:41:THR)

Summations of interaction energy for fragment #1(A:41:THR)

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.
-14.488	-11.877	11.559	-4.511	-9.654	-0.041

Interaction energy analysis for fragmet #1(A:41:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.014

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	43	VAL	0	-0.017	-0.005	3.865	0.743	2.088	-0.015	-0.584	-0.745	0.002
4	A	44	LEU	0	-0.009	0.009	6.573	-0.267	-0.267	0.000	0.000	0.000	0.000
5	A	45	VAL	0	-0.004	-0.011	10.293	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	46	LYS	1	0.986	0.980	13.056	-0.301	-0.301	0.000	0.000	0.000	0.000
7	A	47	ASN	0	-0.004	-0.009	16.606	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	48	LEU	0	0.048	0.035	15.925	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	49	PRO	0	0.043	0.036	19.910	0.025	0.025	0.000	0.000	0.000	0.000
10	A	50	LYS	1	0.963	0.961	22.959	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	51	SER	0	0.001	0.015	24.571	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	52	TYR	0	-0.008	-0.028	18.641	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	53	ASN	0	0.064	0.025	19.915	0.023	0.023	0.000	0.000	0.000	0.000
14	A	54	GLN	0	0.072	0.030	15.105	0.026	0.026	0.000	0.000	0.000	0.000
15	A	55	ASN	0	0.038	0.029	16.037	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	56	LYS	1	0.878	0.936	18.443	0.165	0.165	0.000	0.000	0.000	0.000
17	A	57	VAL	0	0.024	0.022	13.379	0.010	0.010	0.000	0.000	0.000	0.000
18	A	58	TYR	0	0.057	0.025	11.829	0.048	0.048	0.000	0.000	0.000	0.000
19	A	59	LYS	1	0.877	0.928	14.278	0.326	0.326	0.000	0.000	0.000	0.000
20	A	60	TYR	0	-0.012	0.008	15.249	0.007	0.007	0.000	0.000	0.000	0.000
21	A	61	PHE	0	0.020	-0.002	10.611	0.039	0.039	0.000	0.000	0.000	0.000
22	A	62	LYS	1	0.953	0.989	11.012	0.439	0.439	0.000	0.000	0.000	0.000
23	A	63	HIS	0	-0.032	-0.023	12.231	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	64	CYS	0	-0.114	-0.021	9.195	0.189	0.189	0.000	0.000	0.000	0.000
25	A	65	GLY	0	0.064	0.027	8.226	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	66	PRO	0	0.003	-0.003	8.209	0.015	0.015	0.000	0.000	0.000	0.000
27	A	67	ILE	0	-0.057	-0.023	6.541	-0.998	-0.998	0.000	0.000	0.000	0.000
28	A	68	ILE	0	0.001	0.012	4.281	0.384	0.493	-0.001	-0.007	-0.101	0.000
29	A	69	HIS	0	0.037	0.026	7.203	0.553	0.553	0.000	0.000	0.000	0.000
30	A	70	VAL	0	-0.025	-0.029	8.580	-0.217	-0.217	0.000	0.000	0.000	0.000
31	A	71	ASP	-1	-0.814	-0.889	11.192	-0.102	-0.102	0.000	0.000	0.000	0.000
32	A	72	VAL	0	-0.065	-0.055	13.662	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	73	ALA	0	0.020	0.023	16.754	0.016	0.016	0.000	0.000	0.000	0.000
34	A	74	ASP	-1	-0.796	-0.869	19.139	0.001	0.001	0.000	0.000	0.000	0.000
35	A	75	SER	0	0.004	-0.002	21.787	0.026	0.026	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.074	0.020	23.281	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	77	LYS	1	0.959	0.984	25.960	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.883	0.941	25.989	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	79	ASN	0	0.034	0.017	26.634	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	80	PHE	0	-0.039	-0.004	20.182	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	81	ARG	1	0.792	0.877	19.557	0.068	0.068	0.000	0.000	0.000	0.000
42	A	82	PHE	0	0.054	0.020	15.770	0.010	0.010	0.000	0.000	0.000	0.000
43	A	83	ALA	0	-0.043	-0.034	13.933	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	84	ARG	1	0.773	0.874	7.686	-0.253	-0.253	0.000	0.000	0.000	0.000
45	A	85	ILE	0	-0.018	-0.008	7.258	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.792	-0.879	3.937	-0.759	-0.426	0.000	-0.050	-0.283	0.000
47	A	87	PHE	0	0.006	-0.002	2.648	-0.453	0.710	0.226	-0.362	-1.026	0.000
48	A	88	ALA	0	0.020	0.008	1.851	-15.307	-16.592	7.757	-3.486	-2.985	-0.039
49	A	89	ARG	1	0.873	0.928	2.738	1.803	2.530	0.243	-0.246	-0.724	0.000
50	A	90	TYR	0	0.064	0.021	2.232	-3.235	-1.421	2.760	-1.586	-2.988	-0.003
51	A	91	ASP	-1	-0.788	-0.890	2.857	0.549	-1.539	0.169	2.117	-0.198	0.000
52	A	92	GLY	0	0.043	0.028	5.556	0.270	0.270	0.000	0.000	0.000	0.000
53	A	93	ALA	0	0.001	-0.002	2.824	-0.041	0.358	0.422	-0.289	-0.531	-0.001
54	A	94	LEU	0	-0.005	-0.004	4.729	0.625	0.671	-0.001	-0.009	-0.036	0.000
55	A	95	ALA	0	0.059	0.022	7.251	0.104	0.104	0.000	0.000	0.000	0.000
56	A	96	ALA	0	-0.019	-0.011	7.599	0.135	0.135	0.000	0.000	0.000	0.000
57	A	97	ILE	0	0.048	0.017	6.803	0.126	0.126	0.000	0.000	0.000	0.000
58	A	98	THR	0	-0.072	-0.039	10.095	0.047	0.047	0.000	0.000	0.000	0.000
59	A	99	LYS	1	0.883	0.941	12.655	0.429	0.429	0.000	0.000	0.000	0.000
60	A	100	THR	0	-0.002	0.001	13.388	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	101	HIS	1	0.843	0.891	15.179	-0.189	-0.189	0.000	0.000	0.000	0.000
62	A	102	LYS	1	0.970	1.009	17.709	0.088	0.088	0.000	0.000	0.000	0.000
63	A	103	VAL	0	0.046	0.022	19.685	0.020	0.020	0.000	0.000	0.000	0.000
64	A	104	VAL	0	-0.031	-0.016	18.641	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	105	GLY	0	-0.011	-0.014	22.040	0.019	0.019	0.000	0.000	0.000	0.000
66	A	106	GLN	0	0.006	-0.002	25.616	0.005	0.005	0.000	0.000	0.000	0.000
67	A	107	ASN	0	-0.047	-0.016	22.836	0.002	0.002	0.000	0.000	0.000	0.000
68	A	108	GLU	-1	-0.806	-0.877	20.779	0.087	0.087	0.000	0.000	0.000	0.000
69	A	109	ILE	0	-0.032	-0.002	15.390	0.019	0.019	0.000	0.000	0.000	0.000
70	A	110	ILE	0	0.003	-0.001	14.975	0.018	0.018	0.000	0.000	0.000	0.000
71	A	111	VAL	0	-0.051	-0.032	9.802	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	112	SER	0	-0.007	-0.002	10.048	0.051	0.051	0.000	0.000	0.000	0.000
73	A	113	HIS	0	0.073	0.026	4.751	0.583	0.631	-0.001	-0.009	-0.037	0.000
74	A	114	LEU	0	-0.029	-0.016	6.457	-0.455	-0.455	0.000	0.000	0.000	0.000
75	A	115	THR	0	-0.020	-0.029	6.820	0.985	0.985	0.000	0.000	0.000	0.000
76	A	116	GLU	-1	-0.747	-0.854	8.665	1.059	1.059	0.000	0.000	0.000	0.000
77	A	117	CYS	0	-0.084	-0.021	10.801	-0.285	-0.285	0.000	0.000	0.000	0.000
78	A	118	THR	0	-0.003	-0.020	10.456	0.003	0.003	0.000	0.000	0.000	0.000
79	A	119	LEU	0	-0.011	0.005	12.717	0.004	0.004	0.000	0.000	0.000	0.000
80	A	120	TRP	0	-0.022	-0.013	15.574	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	121	MET	0	-0.021	-0.005	17.868	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.001	-0.019	21.503	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	123	ASN	0	0.005	0.000	24.403	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	124	PHE	0	0.000	0.014	22.881	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	125	PRO	0	0.040	0.028	28.461	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	126	PRO	0	0.006	-0.002	29.825	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	127	SER	0	0.028	0.019	30.037	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	128	TYR	0	-0.060	-0.028	27.160	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	129	THR	0	0.011	-0.004	25.746	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	130	GLN	0	0.042	-0.009	18.384	0.026	0.026	0.000	0.000	0.000	0.000
91	A	131	ARG	1	0.818	0.919	23.191	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	132	ASN	0	0.119	0.062	26.058	0.005	0.005	0.000	0.000	0.000	0.000
93	A	133	ILE	0	0.035	0.022	21.053	0.014	0.014	0.000	0.000	0.000	0.000
94	A	134	ARG	1	0.858	0.923	18.487	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	135	ASP	-1	-0.842	-0.917	23.401	0.079	0.079	0.000	0.000	0.000	0.000
96	A	136	LEU	0	0.047	0.027	25.585	0.007	0.007	0.000	0.000	0.000	0.000
97	A	137	LEU	0	-0.004	-0.011	19.740	0.016	0.016	0.000	0.000	0.000	0.000
98	A	138	GLN	0	-0.056	-0.021	24.090	0.001	0.001	0.000	0.000	0.000	0.000
99	A	139	ASP	-1	-0.876	-0.926	26.219	0.116	0.116	0.000	0.000	0.000	0.000
100	A	140	ILE	0	-0.072	-0.028	23.770	0.001	0.001	0.000	0.000	0.000	0.000
101	A	141	ASN	0	-0.098	-0.059	26.584	0.008	0.008	0.000	0.000	0.000	0.000
102	A	142	VAL	0	0.027	0.018	20.235	0.016	0.016	0.000	0.000	0.000	0.000
103	A	143	VAL	0	-0.033	-0.028	18.457	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	144	ALA	0	0.054	0.028	18.281	0.057	0.057	0.000	0.000	0.000	0.000
105	A	145	LEU	0	-0.060	-0.017	11.775	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	146	SER	0	-0.003	-0.011	11.999	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	147	ILE	0	0.021	0.012	15.048	0.095	0.095	0.000	0.000	0.000	0.000
108	A	148	ARG	1	0.820	0.893	10.661	-0.617	-0.617	0.000	0.000	0.000	0.000
109	A	149	LEU	0	0.001	0.002	16.404	0.047	0.047	0.000	0.000	0.000	0.000
110	A	150	PRO	0	0.047	0.036	18.624	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	158	ARG	1	0.865	0.922	27.111	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	159	ARG	1	0.880	0.939	23.802	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	160	PHE	0	0.010	0.006	17.853	0.014	0.014	0.000	0.000	0.000	0.000
114	A	161	ALA	0	-0.030	-0.015	19.013	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	162	TYR	0	-0.016	-0.026	13.338	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	163	ILE	0	-0.023	-0.024	15.404	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	164	ASP	-1	-0.760	-0.815	9.880	1.148	1.148	0.000	0.000	0.000	0.000
118	A	165	VAL	0	-0.015	-0.018	13.298	-0.157	-0.157	0.000	0.000	0.000	0.000
119	A	166	THR	0	-0.047	-0.044	13.795	0.103	0.103	0.000	0.000	0.000	0.000
120	A	167	SER	0	-0.050	-0.048	14.988	0.018	0.018	0.000	0.000	0.000	0.000
121	A	168	LYS	1	0.893	0.921	12.463	-1.306	-1.306	0.000	0.000	0.000	0.000
122	A	169	GLU	-1	-0.802	-0.869	15.931	0.427	0.427	0.000	0.000	0.000	0.000
123	A	170	ASP	-1	-0.813	-0.873	17.757	0.404	0.404	0.000	0.000	0.000	0.000
124	A	171	ALA	0	-0.006	-0.010	15.606	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	172	ARG	1	0.807	0.871	17.746	-0.477	-0.477	0.000	0.000	0.000	0.000
126	A	173	TYR	0	0.014	0.010	20.529	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	174	CYS	0	-0.009	-0.018	20.312	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	175	VAL	0	-0.029	-0.011	20.186	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	176	GLU	-1	-0.914	-0.951	22.932	0.300	0.300	0.000	0.000	0.000	0.000
130	A	177	LYS	1	0.894	0.961	25.601	-0.241	-0.241	0.000	0.000	0.000	0.000
131	A	178	LEU	0	-0.010	0.000	23.546	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	179	ASN	0	-0.012	-0.008	25.299	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	180	GLY	0	0.024	0.010	27.156	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	181	LEU	0	-0.027	-0.007	29.247	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	182	LYS	1	0.945	0.970	31.466	-0.117	-0.117	0.000	0.000	0.000	0.000
136	A	183	ILE	0	0.005	0.000	29.642	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	184	GLU	-1	-0.851	-0.941	33.872	0.074	0.074	0.000	0.000	0.000	0.000
138	A	185	GLY	0	-0.002	0.013	36.667	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	186	TYR	0	-0.003	0.009	32.036	0.001	0.001	0.000	0.000	0.000	0.000
140	A	187	THR	0	-0.036	-0.031	31.727	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	188	LEU	0	0.008	0.019	25.952	0.004	0.004	0.000	0.000	0.000	0.000
142	A	189	VAL	0	0.024	0.020	24.691	0.010	0.010	0.000	0.000	0.000	0.000
143	A	190	THR	0	-0.026	-0.034	20.951	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	191	LYS	1	0.909	0.972	19.788	-0.339	-0.339	0.000	0.000	0.000	0.000
145	A	192	VAL	0	0.021	0.012	15.126	0.013	0.013	0.000	0.000	0.000	0.000
146	A	193	SER	0	-0.094	-0.063	12.606	0.012	0.012	0.000	0.000	0.000	0.000
147	A	194	ASN	0	0.029	0.010	14.279	0.126	0.126	0.000	0.000	0.000	0.000
148	A	195	PRO	0	0.017	0.012	10.361	-0.069	-0.069	0.000	0.000	0.000	0.000
149	A	196	LEU	0	0.008	0.008	10.947	-0.135	-0.135	0.000	0.000	0.000	0.000
150	A	206	THR	0	0.036	0.003	19.832	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	207	LEU	0	0.034	0.022	21.200	0.014	0.014	0.000	0.000	0.000	0.000
152	A	208	GLU	-1	-0.818	-0.888	22.572	0.319	0.319	0.000	0.000	0.000	0.000
153	A	209	GLY	0	0.007	0.000	21.381	0.038	0.038	0.000	0.000	0.000	0.000
154	A	210	ARG	1	0.720	0.809	18.245	-0.256	-0.256	0.000	0.000	0.000	0.000
155	A	211	GLU	-1	-0.832	-0.900	22.175	0.157	0.157	0.000	0.000	0.000	0.000
156	A	212	ILE	0	-0.013	-0.003	25.982	0.012	0.012	0.000	0.000	0.000	0.000
157	A	213	MET	0	0.011	0.029	28.535	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	214	ILE	0	0.021	0.013	31.523	0.005	0.005	0.000	0.000	0.000	0.000
159	A	215	ARG	1	0.901	0.910	34.553	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	216	ASN	0	0.028	0.013	38.231	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	217	LEU	0	0.017	0.036	37.040	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	218	SER	0	0.010	-0.037	41.400	0.000	0.000	0.000	0.000	0.000	0.000
163	A	219	THR	0	0.010	-0.008	43.613	0.002	0.002	0.000	0.000	0.000	0.000
164	A	220	GLU	-1	-0.841	-0.905	45.034	0.049	0.049	0.000	0.000	0.000	0.000
165	A	221	LEU	0	-0.019	0.000	40.231	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	222	LEU	0	-0.061	-0.014	38.915	0.004	0.004	0.000	0.000	0.000	0.000
167	A	223	ASP	-1	-0.783	-0.905	39.010	0.042	0.042	0.000	0.000	0.000	0.000
168	A	224	GLU	-1	-0.798	-0.889	32.604	0.073	0.073	0.000	0.000	0.000	0.000
169	A	225	ASN	0	-0.027	-0.020	34.321	0.002	0.002	0.000	0.000	0.000	0.000
170	A	226	LEU	0	0.068	0.039	34.705	0.003	0.003	0.000	0.000	0.000	0.000
171	A	227	LEU	0	-0.031	-0.010	33.432	0.007	0.007	0.000	0.000	0.000	0.000
172	A	228	ARG	1	0.874	0.918	27.671	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	229	GLU	-1	-0.907	-0.944	30.226	0.047	0.047	0.000	0.000	0.000	0.000
174	A	230	SER	0	-0.064	-0.039	31.482	0.004	0.004	0.000	0.000	0.000	0.000
175	A	231	PHE	0	-0.049	-0.034	28.116	0.012	0.012	0.000	0.000	0.000	0.000
176	A	232	GLU	-1	-0.875	-0.941	25.907	0.072	0.072	0.000	0.000	0.000	0.000
177	A	233	GLY	0	-0.032	-0.011	24.677	0.004	0.004	0.000	0.000	0.000	0.000
178	A	234	PHE	0	-0.035	-0.028	23.793	0.007	0.007	0.000	0.000	0.000	0.000
179	A	235	GLY	0	-0.034	-0.022	20.774	0.040	0.040	0.000	0.000	0.000	0.000
180	A	236	SER	0	-0.005	-0.034	18.777	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	237	ILE	0	-0.011	-0.001	21.738	0.026	0.026	0.000	0.000	0.000	0.000
182	A	238	GLU	-1	-0.813	-0.871	21.239	0.188	0.188	0.000	0.000	0.000	0.000
183	A	239	LYS	1	0.853	0.910	24.051	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	240	ILE	0	0.047	0.047	27.712	0.015	0.015	0.000	0.000	0.000	0.000
185	A	241	ASN	0	-0.018	-0.021	30.912	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	242	ILE	0	0.073	0.047	33.612	0.007	0.007	0.000	0.000	0.000	0.000
187	A	243	PRO	0	-0.039	-0.013	36.837	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	244	ALA	0	0.040	0.016	39.482	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	245	GLY	0	0.018	0.019	42.609	0.002	0.002	0.000	0.000	0.000	0.000
190	A	246	GLN	0	0.037	-0.008	39.896	0.003	0.003	0.000	0.000	0.000	0.000
191	A	247	LYS	1	0.838	0.941	43.871	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	248	GLU	-1	-0.884	-0.938	48.231	0.048	0.048	0.000	0.000	0.000	0.000
193	A	249	HIS	0	-0.017	0.006	47.658	0.000	0.000	0.000	0.000	0.000	0.000
194	A	250	SER	0	-0.054	-0.041	45.747	0.005	0.005	0.000	0.000	0.000	0.000
195	A	251	PHE	0	0.031	0.006	47.318	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	252	ASN	0	-0.036	-0.032	46.636	0.002	0.002	0.000	0.000	0.000	0.000
197	A	253	ASN	0	0.005	0.008	43.291	0.006	0.006	0.000	0.000	0.000	0.000
198	A	254	CYS	0	-0.039	0.007	42.310	0.002	0.002	0.000	0.000	0.000	0.000
199	A	255	CYS	0	-0.051	-0.039	37.809	0.006	0.006	0.000	0.000	0.000	0.000
200	A	256	ALA	0	0.042	0.017	34.919	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	257	PHE	0	0.002	0.001	31.287	0.007	0.007	0.000	0.000	0.000	0.000
202	A	258	MET	0	-0.028	-0.004	27.212	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	259	VAL	0	-0.012	0.001	23.291	0.017	0.017	0.000	0.000	0.000	0.000
204	A	260	PHE	0	0.029	0.006	21.118	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	261	GLU	-1	-0.812	-0.887	17.571	0.180	0.180	0.000	0.000	0.000	0.000
206	A	262	ASN	0	-0.023	0.007	15.294	0.065	0.065	0.000	0.000	0.000	0.000
207	A	263	LYS	1	0.938	0.958	15.918	-0.675	-0.675	0.000	0.000	0.000	0.000
208	A	264	ASP	-1	-0.723	-0.809	14.832	0.651	0.651	0.000	0.000	0.000	0.000
209	A	265	SER	0	-0.015	-0.021	18.137	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	266	ALA	0	0.011	0.027	20.487	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	267	GLU	-1	-0.905	-0.979	20.902	0.323	0.323	0.000	0.000	0.000	0.000
212	A	268	ARG	1	0.790	0.894	17.162	-0.370	-0.370	0.000	0.000	0.000	0.000
213	A	269	ALA	0	0.050	0.027	23.613	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	270	LEU	0	0.007	0.007	25.947	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	271	GLN	0	-0.082	-0.053	26.030	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	272	MET	0	0.015	0.024	29.586	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	273	ASN	0	0.008	0.024	31.926	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	274	ARG	1	0.794	0.857	33.896	-0.104	-0.104	0.000	0.000	0.000	0.000
219	A	275	SER	0	-0.038	-0.013	34.544	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	276	LEU	0	-0.017	-0.010	36.676	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	277	LEU	0	0.014	0.008	36.006	0.001	0.001	0.000	0.000	0.000	0.000
222	A	278	GLY	0	0.042	0.010	38.910	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	279	ASN	0	-0.022	-0.018	41.944	0.000	0.000	0.000	0.000	0.000	0.000
224	A	280	ARG	1	0.873	0.928	42.479	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	281	GLU	-1	-0.791	-0.847	39.916	0.100	0.100	0.000	0.000	0.000	0.000
226	A	282	ILE	0	-0.008	0.015	34.948	0.000	0.000	0.000	0.000	0.000	0.000
227	A	283	SER	0	-0.029	-0.016	36.428	0.006	0.006	0.000	0.000	0.000	0.000
228	A	284	VAL	0	-0.016	-0.025	30.319	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	285	SER	0	-0.021	-0.006	30.757	0.000	0.000	0.000	0.000	0.000	0.000
230	A	286	LEU	0	0.051	0.016	24.404	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	287	ALA	0	-0.044	-0.009	28.365	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	288	ASP	-1	-0.879	-0.933	28.997	0.184	0.184	0.000	0.000	0.000	0.000
233	A	289	LYS	1	0.805	0.884	25.402	-0.290	-0.290	0.000	0.000	0.000	0.000
234	A	290	LYS	1	0.823	0.891	29.185	-0.183	-0.183	0.000	0.000	0.000	0.000
235	A	291	PRO	0	0.013	0.019	30.802	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:THR)