FMO DATABASE

FMODB ID: K96R3

Calculation Name: 2QHT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QHT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLQ3

Base Structure: X-ray

Registration Date: 2023-09-20

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2468188.620129
FMO2-HF: Nuclear repulsion	2388111.482993
FMO2-HF: Total energy	-80077.137137
FMO2-MP2: Total energy	-80315.286612

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:1:MET)

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

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.
-6.251	-1.039	1.82	-2.549	-4.484	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.022

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	3	PHE	0	-0.043	-0.023	3.817	-1.142	0.888	-0.029	-1.096	-0.906	-0.001
4	A	4	LEU	0	0.021	0.022	6.575	0.108	0.108	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.008	-0.002	9.981	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.761	-0.840	13.146	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.815	-0.894	16.425	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.020	-0.023	19.552	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.009	0.018	22.204	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.020	-0.015	24.977	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.028	0.011	24.337	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.074	0.028	27.679	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.028	0.018	25.903	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.033	0.012	27.410	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.866	-0.944	27.851	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.042	0.019	23.864	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.012	-0.006	23.014	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.016	-0.006	23.510	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.092	-0.088	18.177	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.065	0.028	19.101	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.852	0.940	18.811	0.118	0.118	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.921	0.956	20.118	0.076	0.076	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.086	0.050	14.590	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.066	-0.043	15.235	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.936	0.962	15.858	0.088	0.088	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.855	-0.913	14.852	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.033	-0.010	10.147	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.056	-0.028	12.150	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.064	-0.028	14.686	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.018	0.004	11.115	0.017	0.017	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.049	-0.028	11.657	0.082	0.082	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.803	0.892	11.231	0.133	0.133	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.011	0.020	6.383	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.033	0.009	4.823	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.019	0.009	7.890	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.058	-0.024	10.872	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.013	0.006	13.008	0.032	0.032	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.002	-0.005	16.557	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.019	0.000	19.011	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.834	-0.917	22.680	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.008	0.011	25.098	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.053	0.025	28.660	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.797	0.896	32.010	0.066	0.066	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.021	0.003	29.970	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.014	0.016	32.615	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.029	-0.007	28.715	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.013	0.001	31.543	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.008	0.009	29.559	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.916	0.940	24.068	0.150	0.150	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.866	0.928	30.623	0.103	0.103	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.011	0.022	33.285	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.020	0.006	35.120	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.043	0.008	38.824	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.919	-0.957	41.612	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.051	-0.028	37.184	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.030	-0.005	37.828	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	0.025	40.952	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.002	-0.001	43.661	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.065	0.018	44.168	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.858	-0.953	40.330	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.045	-0.030	42.604	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.093	0.052	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.006	-0.026	39.739	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.903	0.954	37.994	0.061	0.061	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.967	-0.964	41.922	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.060	-0.029	43.610	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.006	0.007	40.776	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.049	-0.023	36.250	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.920	-0.960	33.264	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.003	-0.020	35.097	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.034	-0.022	31.436	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.035	0.031	32.693	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.057	-0.032	27.231	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.911	-0.962	26.215	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.752	0.876	24.105	0.124	0.124	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.037	-0.022	24.439	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.024	0.010	26.244	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.792	-0.890	29.047	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.041	0.026	31.350	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.090	-0.052	27.936	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.045	-0.006	31.300	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.798	0.888	26.181	0.132	0.132	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.078	0.042	30.010	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.022	0.013	30.167	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.024	0.018	29.993	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.006	-0.002	26.576	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.002	0.000	20.681	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.027	-0.014	21.942	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.041	0.013	18.413	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.060	-0.068	17.468	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.002	0.014	12.997	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.036	0.013	12.978	0.025	0.025	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.045	0.005	9.522	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.046	0.025	7.631	0.081	0.081	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.013	0.000	9.836	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.004	0.008	12.102	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.966	0.950	14.392	0.178	0.178	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.898	-0.936	14.718	-0.300	-0.300	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.046	0.017	15.844	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.964	0.970	17.955	0.143	0.143	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.916	0.957	11.827	0.485	0.485	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.066	0.039	12.331	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.015	-0.018	15.137	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.975	0.997	18.214	0.243	0.243	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.021	0.020	10.842	0.044	0.044	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.005	0.008	15.485	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.927	-0.985	16.692	-0.205	-0.205	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.917	-0.954	16.449	-0.238	-0.238	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.002	0.004	14.881	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.008	-0.020	16.740	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.002	-0.001	20.266	0.025	0.025	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.959	0.984	15.965	0.302	0.302	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.020	-0.002	18.766	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.025	-0.015	21.063	0.021	0.021	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.045	0.024	22.715	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.002	0.006	22.991	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.140	-0.102	23.805	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.014	0.001	26.957	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.052	-0.018	27.708	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.012	-0.005	27.141	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.016	0.000	25.414	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.029	-0.023	25.728	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.061	0.030	23.084	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.018	0.010	25.773	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.002	-0.025	28.097	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.015	-0.001	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.025	-0.001	30.372	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.027	0.020	26.580	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.025	-0.011	24.972	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.012	0.007	22.726	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.031	-0.013	26.044	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.042	0.011	28.926	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.021	0.016	31.201	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.931	-0.973	33.652	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.841	-0.925	34.355	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.909	0.945	28.474	0.121	0.121	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.002	0.011	26.292	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.024	-0.001	22.297	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.029	0.005	25.953	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.040	0.004	20.605	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.016	-0.007	22.439	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.007	0.016	18.235	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.011	-0.019	20.052	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.004	-0.003	16.731	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.909	0.963	18.336	0.133	0.133	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.867	-0.948	17.916	-0.121	-0.121	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.014	0.008	15.592	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.038	0.028	12.580	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.030	-0.031	13.829	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.037	-0.002	15.617	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.021	-0.003	17.937	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.013	-0.008	18.431	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.017	-0.001	16.545	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.003	-0.003	21.295	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.054	0.019	22.332	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.006	0.022	24.788	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.014	0.011	25.588	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.006	-0.030	28.598	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.052	-0.024	30.192	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.804	-0.884	32.593	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.059	-0.049	33.011	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.011	-0.001	36.275	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.730	-0.831	36.366	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.063	-0.043	30.883	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.034	-0.010	36.901	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.011	0.014	39.238	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.038	0.000	34.351	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.025	0.008	38.636	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.028	0.021	34.426	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.037	-0.016	35.961	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.016	-0.008	35.466	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.043	-0.030	34.578	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.879	0.944	34.122	0.073	0.073	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.021	34.598	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.892	0.940	36.325	0.064	0.064	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.076	0.046	37.059	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.059	-0.012	33.234	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.018	-0.004	31.494	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.042	0.005	30.490	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.012	0.001	25.583	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.825	-0.904	30.218	-0.077	-0.077	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.909	0.958	33.327	0.083	0.083	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.076	-0.044	30.698	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.031	-0.015	29.785	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.003	0.015	34.393	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.927	0.962	31.330	0.087	0.087	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.893	0.946	33.452	0.074	0.074	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.026	0.002	27.307	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.043	0.022	27.658	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.038	0.019	25.044	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.928	-0.958	23.446	-0.135	-0.135	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.850	-0.915	22.458	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.016	0.006	22.054	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.856	0.904	19.786	0.142	0.142	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.036	0.028	18.080	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.893	0.946	17.253	0.116	0.116	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.012	0.007	16.265	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.003	0.003	12.590	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.010	0.003	12.601	-0.113	-0.113	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.019	0.000	13.099	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.003	-0.019	11.190	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.011	0.001	8.540	-0.159	-0.159	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.967	-0.980	8.507	-0.497	-0.497	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.055	-0.025	10.595	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.085	-0.061	7.444	0.084	0.084	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.020	0.036	6.579	-0.246	-0.246	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.099	-0.042	2.441	-1.921	-1.106	1.206	-0.519	-1.502	-0.005
208	A	208	ARG	1	0.942	0.952	2.513	-3.097	-0.730	0.643	-0.934	-2.076	0.003
209	A	209	PRO	0	0.002	0.015	6.131	-0.197	-0.197	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.018	0.004	8.202	0.168	0.168	0.000	0.000	0.000	0.000

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