FMO DATABASE

FMODB ID: 3QM4L

Calculation Name: 3HVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H2C0

Base Structure: X-ray

Registration Date: 2023-03-14

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2449922.791009
FMO2-HF: Nuclear repulsion	2358939.838222
FMO2-HF: Total energy	-90982.952787
FMO2-MP2: Total energy	-91245.096855

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
4.473	6.87	-0.02	-1.301	-1.076	0.002

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.013

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	10	PRO	0	0.029	0.019	3.862	0.114	2.511	-0.020	-1.301	-1.076	0.002
4	A	11	GLN	0	0.010	0.011	6.655	1.070	1.070	0.000	0.000	0.000	0.000
5	A	12	HIS	0	0.039	0.012	6.761	0.311	0.311	0.000	0.000	0.000	0.000
6	A	13	ALA	0	0.042	0.018	8.799	0.334	0.334	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.072	0.040	11.308	0.170	0.170	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.772	0.888	7.166	2.544	2.544	0.000	0.000	0.000	0.000
9	A	16	LEU	0	-0.012	-0.003	12.899	0.132	0.132	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.018	0.017	14.600	0.080	0.080	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.918	0.929	14.455	0.999	0.999	0.000	0.000	0.000	0.000
12	A	19	ALA	0	-0.023	-0.001	17.024	0.054	0.054	0.000	0.000	0.000	0.000
13	A	20	LEU	0	0.019	0.020	17.962	0.050	0.050	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.031	0.022	20.862	0.046	0.046	0.000	0.000	0.000	0.000
15	A	22	SER	0	-0.092	-0.052	22.212	0.026	0.026	0.000	0.000	0.000	0.000
16	A	23	PHE	0	-0.051	-0.014	21.567	0.021	0.021	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.780	0.853	25.058	0.302	0.302	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.800	-0.929	28.347	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.813	-0.908	30.894	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	27	SER	0	-0.090	-0.037	33.184	0.011	0.011	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.794	0.907	28.602	0.148	0.148	0.000	0.000	0.000	0.000
22	A	29	PHE	0	-0.014	-0.012	25.310	0.005	0.005	0.000	0.000	0.000	0.000
23	A	30	CYS	0	-0.077	-0.004	28.303	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.774	-0.862	29.254	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.046	-0.032	31.715	0.014	0.014	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.057	0.033	33.564	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.002	-0.001	32.525	0.005	0.005	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.018	0.001	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.024	0.012	36.134	0.000	0.000	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.818	-0.909	40.456	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	38	GLY	0	-0.026	-0.009	43.711	0.006	0.006	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.890	-0.918	40.331	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.830	-0.916	39.285	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.024	-0.009	33.431	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	42	PRO	0	0.017	0.011	33.283	0.002	0.002	0.000	0.000	0.000	0.000
36	A	43	VAL	0	0.000	-0.026	29.684	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	44	GLN	0	-0.016	-0.019	23.764	0.003	0.003	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.812	0.889	27.082	0.096	0.096	0.000	0.000	0.000	0.000
39	A	46	ASN	0	0.006	-0.010	22.250	0.002	0.002	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.012	0.013	21.544	0.000	0.000	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.083	0.037	23.620	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	49	ALA	0	0.004	0.017	26.236	0.007	0.007	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.051	-0.022	20.824	0.012	0.012	0.000	0.000	0.000	0.000
44	A	51	ALA	0	0.000	-0.001	22.666	0.001	0.001	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.013	-0.009	23.851	0.011	0.011	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.006	-0.014	26.641	0.011	0.011	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.088	0.060	28.891	0.011	0.011	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.009	-0.001	29.495	0.008	0.008	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.841	0.914	23.802	0.125	0.125	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.045	-0.030	29.747	0.010	0.010	0.000	0.000	0.000	0.000
51	A	58	LYS	1	0.850	0.958	32.921	0.091	0.091	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.053	-0.016	29.624	0.005	0.005	0.000	0.000	0.000	0.000
53	A	71	TYR	0	-0.013	-0.028	34.725	0.003	0.003	0.000	0.000	0.000	0.000
54	A	72	LYS	1	0.791	0.884	36.421	0.074	0.074	0.000	0.000	0.000	0.000
55	A	73	ILE	0	-0.042	-0.006	33.305	0.006	0.006	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.852	-0.940	36.644	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.064	-0.046	34.421	0.002	0.002	0.000	0.000	0.000	0.000
58	A	76	GLU	-1	-0.936	-0.964	39.040	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	77	GLY	0	-0.004	0.001	40.543	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	78	ILE	0	-0.005	-0.004	35.417	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	79	SER	0	0.060	0.031	39.314	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	80	VAL	0	-0.010	-0.026	37.750	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	81	MET	0	-0.024	-0.017	36.466	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	82	VAL	0	0.054	0.031	34.872	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	83	MET	0	0.021	0.021	32.367	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.823	0.888	31.723	0.136	0.136	0.000	0.000	0.000	0.000
67	A	85	GLU	-1	-0.799	-0.883	30.551	-0.229	-0.229	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.027	0.010	28.828	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.024	-0.014	27.385	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.798	-0.875	25.918	-0.305	-0.305	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.050	-0.017	23.876	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	90	ILE	0	-0.020	-0.008	22.919	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	91	PHE	0	-0.057	-0.041	21.385	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.088	-0.071	20.367	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	93	GLY	0	-0.032	-0.007	20.038	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	94	GLN	0	-0.048	-0.027	21.006	0.036	0.036	0.000	0.000	0.000	0.000
77	A	95	ILE	0	0.032	0.016	24.230	0.004	0.004	0.000	0.000	0.000	0.000
78	A	96	ARG	1	0.795	0.895	27.912	0.212	0.212	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.017	0.010	31.083	0.009	0.009	0.000	0.000	0.000	0.000
80	A	98	ASN	0	-0.069	-0.047	33.249	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	99	GLU	-1	-0.763	-0.892	36.483	-0.113	-0.113	0.000	0.000	0.000	0.000
82	A	100	ASP	-1	-0.920	-0.938	39.766	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.075	-0.048	37.070	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	102	ILE	0	0.007	0.006	35.048	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.027	-0.023	36.395	0.001	0.001	0.000	0.000	0.000	0.000
86	A	104	ASP	-1	-0.847	-0.908	38.256	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	105	VAL	0	0.003	-0.011	31.835	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	106	VAL	0	0.004	0.007	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	107	GLN	0	-0.011	0.003	35.193	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	ALA	0	0.005	-0.009	34.302	0.004	0.004	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.001	-0.010	30.778	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.897	-0.930	31.837	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	111	LEU	0	0.014	0.022	34.226	0.003	0.003	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.027	-0.021	30.715	0.004	0.004	0.000	0.000	0.000	0.000
95	A	113	LEU	0	-0.044	-0.014	30.290	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.005	0.018	26.237	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	115	THR	0	0.004	-0.012	26.348	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.826	-0.874	23.186	-0.222	-0.222	0.000	0.000	0.000	0.000
99	A	117	LEU	0	0.062	0.025	25.049	0.000	0.000	0.000	0.000	0.000	0.000
100	A	118	LYS	1	0.884	0.929	27.507	0.112	0.112	0.000	0.000	0.000	0.000
101	A	119	THR	0	-0.030	-0.019	26.100	0.013	0.013	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.015	0.009	23.862	0.002	0.002	0.000	0.000	0.000	0.000
103	A	121	CYS	0	-0.047	-0.027	27.979	0.004	0.004	0.000	0.000	0.000	0.000
104	A	122	CYS	0	-0.082	-0.031	31.011	0.014	0.014	0.000	0.000	0.000	0.000
105	A	123	GLU	-1	-0.893	-0.950	26.296	-0.218	-0.218	0.000	0.000	0.000	0.000
106	A	124	PHE	0	-0.019	-0.011	30.834	0.004	0.004	0.000	0.000	0.000	0.000
107	A	125	LEU	0	0.019	-0.002	32.882	0.008	0.008	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.838	-0.928	32.972	-0.114	-0.114	0.000	0.000	0.000	0.000
109	A	127	GLY	0	-0.048	-0.019	34.222	0.005	0.005	0.000	0.000	0.000	0.000
110	A	128	CYS	0	-0.063	-0.025	35.183	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	ILE	0	-0.037	-0.005	38.279	0.007	0.007	0.000	0.000	0.000	0.000
112	A	130	ALA	0	0.001	0.008	40.710	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	131	ALA	0	-0.051	-0.028	43.935	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.823	-0.928	46.297	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	133	ASN	0	-0.015	0.005	41.885	0.006	0.006	0.000	0.000	0.000	0.000
116	A	134	CYS	0	-0.074	-0.038	43.289	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	135	ILE	0	0.002	-0.009	45.097	0.001	0.001	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.068	0.040	46.369	0.001	0.001	0.000	0.000	0.000	0.000
119	A	137	ILE	0	0.003	0.003	39.804	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.894	0.935	41.778	0.055	0.055	0.000	0.000	0.000	0.000
121	A	139	ASP	-1	-0.823	-0.908	43.463	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	140	PHE	0	-0.010	-0.002	38.193	0.001	0.001	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.008	-0.004	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.049	-0.013	40.035	0.001	0.001	0.000	0.000	0.000	0.000
125	A	143	HIS	0	-0.045	-0.014	41.835	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	TYR	0	-0.016	-0.007	37.503	0.001	0.001	0.000	0.000	0.000	0.000
127	A	145	CYS	0	-0.045	-0.029	37.235	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	146	LEU	0	0.006	0.011	34.351	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	HIS	0	-0.008	-0.023	35.652	0.001	0.001	0.000	0.000	0.000	0.000
130	A	148	HIS	0	-0.073	-0.040	32.688	0.011	0.011	0.000	0.000	0.000	0.000
131	A	149	VAL	0	0.088	0.048	34.935	0.003	0.003	0.000	0.000	0.000	0.000
132	A	150	HIS	0	-0.049	-0.033	37.002	0.007	0.007	0.000	0.000	0.000	0.000
133	A	151	TYR	0	-0.090	-0.048	37.959	0.006	0.006	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.040	0.019	34.841	0.003	0.003	0.000	0.000	0.000	0.000
135	A	153	ALA	0	0.012	0.015	39.294	0.002	0.002	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.020	-0.032	41.993	0.004	0.004	0.000	0.000	0.000	0.000
137	A	155	GLU	-1	-0.844	-0.894	40.007	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.010	0.011	41.882	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	LEU	0	0.058	0.016	44.056	0.002	0.002	0.000	0.000	0.000	0.000
140	A	158	GLU	-1	-0.875	-0.932	46.814	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	159	THR	0	-0.046	-0.051	44.634	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	HIS	1	0.824	0.919	44.227	0.069	0.069	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.059	0.048	49.143	0.000	0.000	0.000	0.000	0.000	0.000
144	A	162	ARG	1	0.787	0.896	50.701	0.048	0.048	0.000	0.000	0.000	0.000
145	A	163	ASP	-1	-0.869	-0.936	50.530	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	164	VAL	0	0.053	0.019	49.038	0.000	0.000	0.000	0.000	0.000	0.000
147	A	165	SER	0	-0.085	-0.060	51.977	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.110	-0.065	54.822	0.003	0.003	0.000	0.000	0.000	0.000
149	A	167	THR	0	0.002	0.009	50.753	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	GLU	-1	-0.865	-0.946	54.119	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.791	-0.891	48.503	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	170	PHE	0	-0.023	-0.018	52.548	0.002	0.002	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.042	-0.010	54.429	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	GLU	-1	-0.941	-0.964	55.211	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	173	LEU	0	-0.019	0.011	53.003	0.001	0.001	0.000	0.000	0.000	0.000
156	A	174	SER	0	0.037	0.006	56.355	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.054	0.032	57.750	0.000	0.000	0.000	0.000	0.000	0.000
158	A	176	GLN	0	-0.010	-0.021	57.522	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.792	0.875	49.886	0.055	0.055	0.000	0.000	0.000	0.000
160	A	178	LEU	0	0.055	0.037	54.618	0.000	0.000	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.880	0.929	55.665	0.038	0.038	0.000	0.000	0.000	0.000
162	A	180	GLU	-1	-0.856	-0.902	50.453	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	181	VAL	0	0.030	0.012	51.105	0.000	0.000	0.000	0.000	0.000	0.000
164	A	182	ILE	0	-0.032	-0.024	52.945	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	SER	0	-0.089	-0.031	53.879	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.021	0.013	48.553	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	GLU	-1	-1.039	-1.016	50.737	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	193	ARG	1	0.856	0.874	61.726	0.034	0.034	0.000	0.000	0.000	0.000
169	A	194	TYR	0	0.028	0.004	54.798	0.000	0.000	0.000	0.000	0.000	0.000
170	A	195	VAL	0	0.083	0.058	57.258	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	196	PHE	0	0.043	0.005	59.527	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.852	-0.902	61.736	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	198	ALA	0	0.032	0.038	58.227	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	199	VAL	0	0.003	-0.009	60.305	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.025	-0.033	62.313	0.000	0.000	0.000	0.000	0.000	0.000
176	A	201	ARG	1	0.866	0.937	58.022	0.045	0.045	0.000	0.000	0.000	0.000
177	A	202	TRP	0	0.029	0.016	58.812	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	ILE	0	-0.088	-0.020	61.766	0.000	0.000	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.070	0.023	62.837	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	HIS	0	0.001	0.005	64.345	0.000	0.000	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.779	-0.834	67.856	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	207	THR	0	0.000	-0.020	70.057	0.001	0.001	0.000	0.000	0.000	0.000
183	A	208	GLU	-1	-0.964	-0.996	71.267	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	209	ILE	0	-0.024	0.003	66.613	0.001	0.001	0.000	0.000	0.000	0.000
185	A	210	ARG	1	0.821	0.898	59.898	0.044	0.044	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.767	0.904	67.754	0.030	0.030	0.000	0.000	0.000	0.000
187	A	212	VAL	0	-0.009	-0.009	69.862	0.001	0.001	0.000	0.000	0.000	0.000
188	A	213	HIS	0	0.040	0.010	66.548	0.000	0.000	0.000	0.000	0.000	0.000
189	A	214	MET	0	0.000	0.019	68.762	0.000	0.000	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.862	0.909	70.078	0.025	0.025	0.000	0.000	0.000	0.000
191	A	216	ASP	-1	-0.859	-0.938	68.193	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	217	VAL	0	-0.006	0.000	65.750	0.001	0.001	0.000	0.000	0.000	0.000
193	A	218	MET	0	-0.009	-0.005	68.310	0.000	0.000	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.031	-0.004	71.348	0.001	0.001	0.000	0.000	0.000	0.000
195	A	220	ALA	0	0.035	0.009	66.500	0.001	0.001	0.000	0.000	0.000	0.000
196	A	221	LEU	0	0.026	0.022	67.038	0.000	0.000	0.000	0.000	0.000	0.000
197	A	222	TRP	0	-0.058	-0.016	69.425	0.001	0.001	0.000	0.000	0.000	0.000
198	A	223	VAL	0	0.019	0.008	68.681	0.001	0.001	0.000	0.000	0.000	0.000
199	A	224	SER	0	0.027	-0.001	66.307	0.000	0.000	0.000	0.000	0.000	0.000
200	A	225	GLY	0	-0.054	-0.022	67.985	0.000	0.000	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.100	-0.048	70.765	0.001	0.001	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.902	-0.948	67.342	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	228	SER	0	-0.014	-0.004	65.939	0.000	0.000	0.000	0.000	0.000	0.000
204	A	229	SER	0	0.019	-0.001	68.059	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	230	TYR	0	-0.041	-0.043	68.407	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.006	0.009	65.370	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	232	ARG	1	0.862	0.908	68.595	0.020	0.020	0.000	0.000	0.000	0.000
208	A	233	GLU	-1	-0.845	-0.896	71.714	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	234	GLN	0	0.016	0.018	65.470	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	235	MET	0	-0.017	-0.002	65.648	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	236	LEU	0	-0.052	-0.027	69.083	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	ASN	0	-0.076	-0.044	70.099	0.000	0.000	0.000	0.000	0.000	0.000
213	A	238	GLU	-1	-0.841	-0.911	65.468	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	239	PRO	0	-0.022	-0.016	67.608	0.001	0.001	0.000	0.000	0.000	0.000
215	A	240	LEU	0	0.026	0.015	65.550	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.017	0.006	69.552	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	ARG	1	0.770	0.845	69.931	0.036	0.036	0.000	0.000	0.000	0.000
218	A	243	GLH	0	0.009	-0.040	68.463	0.001	0.001	0.000	0.000	0.000	0.000
219	A	244	ILE	0	-0.004	-0.012	71.247	0.001	0.001	0.000	0.000	0.000	0.000
220	A	245	VAL	0	-0.006	-0.004	74.140	0.001	0.001	0.000	0.000	0.000	0.000
221	A	246	LYN	0	-0.022	0.024	74.228	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	GLU	-1	-0.833	-0.872	73.770	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)