FMO DATABASE

FMODB ID: N232Q

Calculation Name: 1H7S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H7S

Chain ID: B

ChEMBL ID:

UniProt ID: P54278

Base Structure: X-ray

Registration Date: 2023-09-26

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4119522.932688
FMO2-HF: Nuclear repulsion	4000542.312842
FMO2-HF: Total energy	-118980.619846
FMO2-MP2: Total energy	-119321.106122

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(B:33:LEU)

Summations of interaction energy for fragment #1(B:33:LEU)

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.
-21.032	-9.984	8.012	-6.012	-13.047	-0.029

Interaction energy analysis for fragmet #1(B:33:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.024

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	B	35	LEU	0	0.063	0.033	3.263	-1.885	0.675	0.081	-1.310	-1.331	0.000
4	B	36	SER	0	-0.049	-0.034	5.696	-0.233	-0.233	0.000	0.000	0.000	0.000
5	B	37	THR	0	0.029	0.024	2.394	-1.992	-0.352	1.939	-1.380	-2.199	-0.009
6	B	38	ALA	0	0.084	0.051	2.646	-2.389	-0.958	0.841	-0.560	-1.712	-0.001
7	B	39	VAL	0	0.001	-0.012	3.182	0.369	0.185	0.075	0.365	-0.256	0.001
8	B	40	LYS	1	0.799	0.887	6.435	0.712	0.712	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.854	-0.938	2.958	-8.114	-5.233	0.620	-1.659	-1.842	-0.017
10	B	42	LEU	0	-0.022	-0.003	6.419	0.224	0.224	0.000	0.000	0.000	0.000
11	B	43	VAL	0	-0.019	-0.012	8.349	0.150	0.150	0.000	0.000	0.000	0.000
12	B	44	GLU	-1	-0.751	-0.843	9.709	-0.645	-0.645	0.000	0.000	0.000	0.000
13	B	45	ASN	0	0.012	0.002	8.973	0.140	0.140	0.000	0.000	0.000	0.000
14	B	46	SER	0	-0.034	-0.043	11.942	0.068	0.068	0.000	0.000	0.000	0.000
15	B	47	LEU	0	-0.071	-0.043	14.050	0.063	0.063	0.000	0.000	0.000	0.000
16	B	48	ASP	-1	-0.891	-0.932	14.081	-0.493	-0.493	0.000	0.000	0.000	0.000
17	B	49	ALA	0	-0.053	-0.019	16.122	0.039	0.039	0.000	0.000	0.000	0.000
18	B	50	GLY	0	0.016	0.005	18.005	0.039	0.039	0.000	0.000	0.000	0.000
19	B	51	ALA	0	-0.062	-0.025	18.062	0.029	0.029	0.000	0.000	0.000	0.000
20	B	52	THR	0	0.029	0.008	20.039	0.002	0.002	0.000	0.000	0.000	0.000
21	B	53	ASN	0	-0.070	-0.036	21.120	0.030	0.030	0.000	0.000	0.000	0.000
22	B	54	ILE	0	0.058	0.032	14.383	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	55	ASP	-1	-0.822	-0.866	16.866	-0.137	-0.137	0.000	0.000	0.000	0.000
24	B	56	LEU	0	0.020	0.003	11.001	-0.023	-0.023	0.000	0.000	0.000	0.000
25	B	57	LYS	1	0.815	0.903	14.520	0.189	0.189	0.000	0.000	0.000	0.000
26	B	58	LEU	0	0.041	0.012	11.530	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	59	LYS	1	0.914	0.955	14.042	-0.033	-0.033	0.000	0.000	0.000	0.000
28	B	60	ASP	-1	-0.793	-0.903	14.141	0.136	0.136	0.000	0.000	0.000	0.000
29	B	61	TYR	0	-0.072	-0.051	13.974	0.035	0.035	0.000	0.000	0.000	0.000
30	B	62	GLY	0	0.040	0.006	10.241	-0.011	-0.011	0.000	0.000	0.000	0.000
31	B	63	VAL	0	-0.055	-0.020	10.168	0.038	0.038	0.000	0.000	0.000	0.000
32	B	64	ASP	-1	-0.842	-0.926	11.957	0.134	0.134	0.000	0.000	0.000	0.000
33	B	65	LEU	0	-0.033	-0.012	12.008	-0.019	-0.019	0.000	0.000	0.000	0.000
34	B	66	ILE	0	0.004	0.006	6.750	0.035	0.035	0.000	0.000	0.000	0.000
35	B	67	GLU	-1	-0.784	-0.872	9.847	-0.258	-0.258	0.000	0.000	0.000	0.000
36	B	68	VAL	0	0.002	0.012	10.309	0.040	0.040	0.000	0.000	0.000	0.000
37	B	69	SER	0	-0.063	-0.037	12.899	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	70	ASP	-1	-0.728	-0.847	15.989	-0.358	-0.358	0.000	0.000	0.000	0.000
39	B	71	ASN	0	0.008	-0.007	18.262	0.001	0.001	0.000	0.000	0.000	0.000
40	B	72	GLY	0	0.079	0.050	19.599	0.017	0.017	0.000	0.000	0.000	0.000
41	B	73	CYS	0	-0.050	-0.030	20.578	0.018	0.018	0.000	0.000	0.000	0.000
42	B	74	GLY	0	-0.019	-0.003	19.945	0.023	0.023	0.000	0.000	0.000	0.000
43	B	75	VAL	0	0.017	0.006	17.239	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	76	GLU	-1	-0.803	-0.894	20.503	-0.224	-0.224	0.000	0.000	0.000	0.000
45	B	77	GLU	-1	-0.860	-0.943	22.357	-0.154	-0.154	0.000	0.000	0.000	0.000
46	B	78	GLU	-1	-0.964	-0.983	23.664	-0.164	-0.164	0.000	0.000	0.000	0.000
47	B	79	ASN	0	-0.047	-0.037	20.121	-0.024	-0.024	0.000	0.000	0.000	0.000
48	B	80	PHE	0	0.014	0.009	18.621	-0.027	-0.027	0.000	0.000	0.000	0.000
49	B	81	GLU	-1	-0.940	-0.980	17.273	-0.209	-0.209	0.000	0.000	0.000	0.000
50	B	82	GLY	0	0.001	0.011	17.288	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	83	LEU	0	-0.038	-0.031	13.510	-0.063	-0.063	0.000	0.000	0.000	0.000
52	B	84	THR	0	-0.048	-0.042	11.189	-0.084	-0.084	0.000	0.000	0.000	0.000
53	B	85	LEU	0	-0.008	0.022	12.695	-0.021	-0.021	0.000	0.000	0.000	0.000
54	B	108	GLY	0	0.022	0.008	11.988	-0.029	-0.029	0.000	0.000	0.000	0.000
55	B	109	GLU	-1	-0.843	-0.919	9.735	-0.836	-0.836	0.000	0.000	0.000	0.000
56	B	110	ALA	0	0.019	0.011	5.954	-0.176	-0.176	0.000	0.000	0.000	0.000
57	B	111	LEU	0	0.028	0.014	5.589	-0.387	-0.387	0.000	0.000	0.000	0.000
58	B	112	SER	0	0.032	0.018	7.750	0.142	0.142	0.000	0.000	0.000	0.000
59	B	113	SER	0	-0.076	-0.042	3.619	-0.899	-0.496	0.010	-0.151	-0.262	-0.001
60	B	114	LEU	0	0.014	-0.010	2.508	-0.151	0.342	0.826	-0.207	-1.112	-0.001
61	B	115	CYS	0	-0.027	0.006	4.782	0.486	0.494	-0.001	-0.004	-0.003	0.000
62	B	116	ALA	0	0.028	0.032	6.772	0.208	0.208	0.000	0.000	0.000	0.000
63	B	117	LEU	0	-0.051	-0.014	2.350	0.447	0.062	2.246	-0.314	-1.547	-0.004
64	B	118	SER	0	-0.042	-0.038	5.687	0.164	0.164	0.000	0.000	0.000	0.000
65	B	119	ASP	-1	-0.855	-0.924	7.972	0.024	0.024	0.000	0.000	0.000	0.000
66	B	120	VAL	0	0.013	0.011	8.344	-0.017	-0.017	0.000	0.000	0.000	0.000
67	B	121	THR	0	-0.018	-0.015	11.311	0.032	0.032	0.000	0.000	0.000	0.000
68	B	122	ILE	0	0.023	0.007	11.567	-0.040	-0.040	0.000	0.000	0.000	0.000
69	B	123	SER	0	-0.051	-0.025	15.057	0.049	0.049	0.000	0.000	0.000	0.000
70	B	124	THR	0	0.022	0.000	17.742	-0.029	-0.029	0.000	0.000	0.000	0.000
71	B	125	CYS	0	-0.024	-0.009	20.062	0.027	0.027	0.000	0.000	0.000	0.000
72	B	126	HIS	0	0.080	0.084	23.413	0.008	0.008	0.000	0.000	0.000	0.000
73	B	127	ALA	0	0.004	-0.015	24.811	0.014	0.014	0.000	0.000	0.000	0.000
74	B	128	SER	0	-0.044	-0.029	27.863	0.013	0.013	0.000	0.000	0.000	0.000
75	B	129	ALA	0	-0.030	-0.003	26.850	0.009	0.009	0.000	0.000	0.000	0.000
76	B	130	LYS	1	0.932	0.951	28.904	0.098	0.098	0.000	0.000	0.000	0.000
77	B	131	VAL	0	-0.034	-0.015	28.049	0.007	0.007	0.000	0.000	0.000	0.000
78	B	132	GLY	0	0.067	0.035	24.588	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	133	THR	0	-0.040	-0.020	21.386	0.018	0.018	0.000	0.000	0.000	0.000
80	B	134	ARG	1	0.817	0.883	18.465	0.100	0.100	0.000	0.000	0.000	0.000
81	B	135	LEU	0	0.016	0.010	16.921	0.019	0.019	0.000	0.000	0.000	0.000
82	B	136	MET	0	0.007	0.036	15.757	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	137	PHE	0	0.041	0.017	12.568	0.003	0.003	0.000	0.000	0.000	0.000
84	B	138	ASP	-1	-0.802	-0.898	13.724	-0.048	-0.048	0.000	0.000	0.000	0.000
85	B	139	HIS	1	0.792	0.887	9.953	-0.118	-0.118	0.000	0.000	0.000	0.000
86	B	140	ASN	0	-0.064	-0.040	11.284	0.019	0.019	0.000	0.000	0.000	0.000
87	B	141	GLY	0	0.057	0.037	12.562	-0.046	-0.046	0.000	0.000	0.000	0.000
88	B	142	LYS	1	0.961	0.999	13.175	0.069	0.069	0.000	0.000	0.000	0.000
89	B	143	ILE	0	0.027	0.013	16.575	0.007	0.007	0.000	0.000	0.000	0.000
90	B	144	ILE	0	-0.050	-0.021	16.397	0.024	0.024	0.000	0.000	0.000	0.000
91	B	145	GLN	0	-0.001	-0.011	19.679	0.009	0.009	0.000	0.000	0.000	0.000
92	B	146	LYS	1	0.897	0.941	20.283	0.125	0.125	0.000	0.000	0.000	0.000
93	B	147	THR	0	-0.046	-0.020	22.729	0.014	0.014	0.000	0.000	0.000	0.000
94	B	148	PRO	0	0.050	0.023	24.279	-0.014	-0.014	0.000	0.000	0.000	0.000
95	B	149	TYR	0	-0.018	-0.019	22.821	0.007	0.007	0.000	0.000	0.000	0.000
96	B	150	PRO	0	0.021	0.019	25.528	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	151	ARG	1	0.815	0.907	19.088	0.221	0.221	0.000	0.000	0.000	0.000
98	B	152	PRO	0	0.034	0.017	24.448	0.000	0.000	0.000	0.000	0.000	0.000
99	B	153	ARG	1	0.870	0.918	23.891	0.176	0.176	0.000	0.000	0.000	0.000
100	B	154	GLY	0	0.006	0.023	20.783	0.005	0.005	0.000	0.000	0.000	0.000
101	B	155	THR	0	0.012	-0.005	15.291	0.013	0.013	0.000	0.000	0.000	0.000
102	B	156	THR	0	-0.033	-0.003	15.154	0.019	0.019	0.000	0.000	0.000	0.000
103	B	157	VAL	0	0.046	0.036	9.234	0.015	0.015	0.000	0.000	0.000	0.000
104	B	158	SER	0	-0.030	-0.033	11.385	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	159	VAL	0	0.046	0.023	5.833	0.035	0.035	0.000	0.000	0.000	0.000
106	B	160	GLN	0	-0.006	-0.002	9.007	0.052	0.052	0.000	0.000	0.000	0.000
107	B	161	GLN	0	-0.011	-0.014	10.264	0.068	0.068	0.000	0.000	0.000	0.000
108	B	162	LEU	0	0.011	0.023	3.024	-0.702	-0.034	0.083	-0.130	-0.620	0.001
109	B	163	PHE	0	0.012	-0.014	2.291	-1.501	-0.246	1.293	-0.556	-1.992	0.002
110	B	164	SER	0	-0.024	-0.009	6.680	0.017	0.017	0.000	0.000	0.000	0.000
111	B	165	THR	0	-0.029	-0.022	8.210	0.049	0.049	0.000	0.000	0.000	0.000
112	B	166	LEU	0	0.007	0.007	6.539	0.032	0.032	0.000	0.000	0.000	0.000
113	B	167	PRO	0	0.049	0.011	9.886	0.174	0.174	0.000	0.000	0.000	0.000
114	B	168	VAL	0	0.020	0.019	11.706	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	169	ARG	1	0.839	0.909	4.534	-2.631	-2.353	-0.001	-0.106	-0.171	0.000
116	B	170	HIS	0	0.009	0.026	8.675	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	171	LYS	1	0.918	0.943	10.244	-0.560	-0.560	0.000	0.000	0.000	0.000
118	B	172	GLU	-1	-0.767	-0.852	10.150	0.554	0.554	0.000	0.000	0.000	0.000
119	B	173	PHE	0	-0.041	-0.005	8.147	-0.076	-0.076	0.000	0.000	0.000	0.000
120	B	174	GLN	0	0.063	0.029	10.028	-0.132	-0.132	0.000	0.000	0.000	0.000
121	B	175	ARG	1	0.815	0.873	13.516	-0.557	-0.557	0.000	0.000	0.000	0.000
122	B	176	ASN	0	-0.098	-0.052	11.494	-0.133	-0.133	0.000	0.000	0.000	0.000
123	B	177	ILE	0	0.055	0.052	11.358	-0.040	-0.040	0.000	0.000	0.000	0.000
124	B	178	LYS	1	0.976	0.978	13.127	-0.169	-0.169	0.000	0.000	0.000	0.000
125	B	179	LYS	1	0.926	0.962	12.411	-0.345	-0.345	0.000	0.000	0.000	0.000
126	B	180	GLU	-1	-0.759	-0.875	7.235	0.601	0.601	0.000	0.000	0.000	0.000
127	B	181	TYR	0	0.058	0.017	10.224	-0.069	-0.069	0.000	0.000	0.000	0.000
128	B	182	ALA	0	-0.025	-0.006	12.392	-0.046	-0.046	0.000	0.000	0.000	0.000
129	B	183	LYS	1	0.873	0.927	7.149	-0.293	-0.293	0.000	0.000	0.000	0.000
130	B	184	MET	0	0.025	0.023	9.242	-0.045	-0.045	0.000	0.000	0.000	0.000
131	B	185	VAL	0	-0.018	0.000	10.693	-0.049	-0.049	0.000	0.000	0.000	0.000
132	B	186	GLN	0	-0.020	-0.008	13.864	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	187	VAL	0	0.006	-0.005	9.006	-0.016	-0.016	0.000	0.000	0.000	0.000
134	B	188	LEU	0	0.008	0.006	12.246	-0.031	-0.031	0.000	0.000	0.000	0.000
135	B	189	HIS	0	0.057	0.016	13.966	-0.019	-0.019	0.000	0.000	0.000	0.000
136	B	190	ALA	0	-0.007	0.006	14.682	0.003	0.003	0.000	0.000	0.000	0.000
137	B	191	TYR	0	0.009	-0.035	10.729	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	192	CYS	0	-0.065	-0.016	16.046	0.007	0.007	0.000	0.000	0.000	0.000
139	B	193	ILE	0	-0.019	-0.020	18.939	0.009	0.009	0.000	0.000	0.000	0.000
140	B	194	ILE	0	-0.035	-0.008	17.724	0.010	0.010	0.000	0.000	0.000	0.000
141	B	195	SER	0	-0.003	-0.009	17.961	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	196	ALA	0	-0.063	-0.036	20.563	0.010	0.010	0.000	0.000	0.000	0.000
143	B	197	GLY	0	-0.016	-0.009	24.095	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	198	ILE	0	-0.013	0.002	19.231	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	199	ARG	1	0.760	0.844	21.727	0.153	0.153	0.000	0.000	0.000	0.000
146	B	200	VAL	0	0.010	0.002	16.237	-0.019	-0.019	0.000	0.000	0.000	0.000
147	B	201	SER	0	-0.029	-0.036	17.971	0.033	0.033	0.000	0.000	0.000	0.000
148	B	202	CYS	0	-0.026	-0.003	15.386	-0.018	-0.018	0.000	0.000	0.000	0.000
149	B	203	THR	0	0.015	0.019	17.416	0.027	0.027	0.000	0.000	0.000	0.000
150	B	204	ASN	0	0.052	0.024	16.671	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	205	GLN	0	-0.062	-0.041	18.333	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	206	LEU	0	-0.010	0.017	18.710	0.009	0.009	0.000	0.000	0.000	0.000
153	B	207	GLY	0	0.063	0.018	20.096	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	208	GLN	0	-0.029	-0.012	21.963	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	209	GLY	0	-0.002	0.016	24.456	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	210	LYS	1	0.973	0.977	24.653	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	211	ARG	1	0.838	0.897	18.032	0.054	0.054	0.000	0.000	0.000	0.000
158	B	212	GLN	0	-0.051	-0.025	22.385	0.001	0.001	0.000	0.000	0.000	0.000
159	B	213	PRO	0	0.039	0.004	21.800	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	214	VAL	0	-0.058	-0.015	17.550	0.013	0.013	0.000	0.000	0.000	0.000
161	B	215	VAL	0	0.017	0.002	18.207	0.006	0.006	0.000	0.000	0.000	0.000
162	B	216	CYS	0	-0.022	-0.010	20.775	-0.012	-0.012	0.000	0.000	0.000	0.000
163	B	217	THR	0	0.014	0.029	21.188	0.011	0.011	0.000	0.000	0.000	0.000
164	B	218	GLY	0	0.006	-0.001	23.646	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	219	GLY	0	0.007	0.006	24.580	0.001	0.001	0.000	0.000	0.000	0.000
166	B	220	SER	0	-0.017	-0.024	25.550	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	221	PRO	0	0.039	0.017	26.749	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	222	SER	0	-0.011	-0.002	28.528	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	223	ILE	0	0.070	0.020	24.519	0.000	0.000	0.000	0.000	0.000	0.000
170	B	224	LYS	1	0.860	0.945	26.431	0.058	0.058	0.000	0.000	0.000	0.000
171	B	225	GLU	-1	-0.816	-0.885	28.958	-0.076	-0.076	0.000	0.000	0.000	0.000
172	B	226	ASN	0	-0.015	0.017	23.105	0.011	0.011	0.000	0.000	0.000	0.000
173	B	227	ILE	0	0.002	-0.005	24.503	0.002	0.002	0.000	0.000	0.000	0.000
174	B	228	GLY	0	-0.003	-0.003	25.560	0.007	0.007	0.000	0.000	0.000	0.000
175	B	229	SER	0	-0.080	-0.048	24.816	0.006	0.006	0.000	0.000	0.000	0.000
176	B	230	VAL	0	-0.047	-0.007	21.056	0.000	0.000	0.000	0.000	0.000	0.000
177	B	231	PHE	0	-0.037	-0.030	21.180	0.010	0.010	0.000	0.000	0.000	0.000
178	B	232	GLY	0	0.033	0.030	26.360	0.008	0.008	0.000	0.000	0.000	0.000
179	B	233	GLN	0	0.072	0.001	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	234	LYS	1	0.883	0.941	32.875	0.021	0.021	0.000	0.000	0.000	0.000
181	B	235	GLN	0	0.020	0.021	27.436	0.005	0.005	0.000	0.000	0.000	0.000
182	B	236	LEU	0	0.022	0.004	29.082	0.000	0.000	0.000	0.000	0.000	0.000
183	B	237	GLN	0	0.011	0.019	32.119	0.001	0.001	0.000	0.000	0.000	0.000
184	B	238	SER	0	0.003	0.008	32.500	0.001	0.001	0.000	0.000	0.000	0.000
185	B	239	LEU	0	-0.063	-0.014	28.627	0.000	0.000	0.000	0.000	0.000	0.000
186	B	240	ILE	0	0.035	0.016	32.770	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	241	PRO	0	0.005	-0.010	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	242	PHE	0	0.006	-0.018	27.528	0.004	0.004	0.000	0.000	0.000	0.000
189	B	243	VAL	0	-0.039	-0.041	32.156	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	244	GLN	0	0.019	0.004	32.610	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	245	LEU	0	-0.016	0.000	35.000	0.002	0.002	0.000	0.000	0.000	0.000
192	B	246	PRO	0	0.021	-0.002	36.739	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	247	PRO	0	-0.046	-0.008	36.473	0.002	0.002	0.000	0.000	0.000	0.000
194	B	248	SER	0	0.040	-0.002	38.278	0.002	0.002	0.000	0.000	0.000	0.000
195	B	249	ASP	-1	-0.835	-0.925	40.959	-0.032	-0.032	0.000	0.000	0.000	0.000
196	B	250	SER	0	0.060	0.029	42.546	0.000	0.000	0.000	0.000	0.000	0.000
197	B	251	VAL	0	-0.049	-0.006	36.829	0.001	0.001	0.000	0.000	0.000	0.000
198	B	252	CYS	0	-0.064	-0.036	37.850	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	253	GLU	-1	-0.901	-0.954	38.957	-0.022	-0.022	0.000	0.000	0.000	0.000
200	B	254	GLU	-1	-0.856	-0.906	37.238	-0.021	-0.021	0.000	0.000	0.000	0.000
201	B	255	TYR	0	-0.016	-0.009	30.859	0.000	0.000	0.000	0.000	0.000	0.000
202	B	256	GLY	0	-0.035	-0.004	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	257	LEU	0	-0.085	-0.040	34.653	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	258	SER	0	0.000	-0.016	38.948	0.003	0.003	0.000	0.000	0.000	0.000
205	B	259	CYS	0	0.048	0.010	41.036	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	260	SER	0	0.016	-0.007	42.634	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	261	ASP	-1	-0.800	-0.860	37.562	-0.050	-0.050	0.000	0.000	0.000	0.000
208	B	262	ALA	0	0.007	0.000	37.934	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	263	LEU	0	-0.047	-0.024	38.536	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	264	HIS	1	0.791	0.885	34.620	0.063	0.063	0.000	0.000	0.000	0.000
211	B	265	ASN	0	-0.010	-0.020	33.444	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	266	LEU	0	0.032	0.021	30.984	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	267	PHE	0	-0.035	-0.009	26.612	-0.008	-0.008	0.000	0.000	0.000	0.000
214	B	268	TYR	0	0.017	0.016	28.987	0.009	0.009	0.000	0.000	0.000	0.000
215	B	269	ILE	0	-0.044	-0.016	27.475	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	270	SER	0	-0.008	-0.004	27.201	0.003	0.003	0.000	0.000	0.000	0.000
217	B	271	GLY	0	0.025	0.007	26.563	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	272	PHE	0	-0.034	-0.030	27.201	0.006	0.006	0.000	0.000	0.000	0.000
219	B	273	ILE	0	0.021	0.020	27.606	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	274	SER	0	-0.020	-0.002	29.814	0.001	0.001	0.000	0.000	0.000	0.000
221	B	275	GLN	0	0.051	0.032	31.849	0.002	0.002	0.000	0.000	0.000	0.000
222	B	276	CYS	0	0.013	0.029	35.031	0.002	0.002	0.000	0.000	0.000	0.000
223	B	277	THR	0	-0.003	-0.009	36.742	0.003	0.003	0.000	0.000	0.000	0.000
224	B	278	HIS	0	0.048	0.021	37.725	0.001	0.001	0.000	0.000	0.000	0.000
225	B	279	GLY	0	0.007	0.009	37.308	0.000	0.000	0.000	0.000	0.000	0.000
226	B	280	VAL	0	-0.051	-0.020	34.776	0.000	0.000	0.000	0.000	0.000	0.000
227	B	281	GLY	0	0.032	0.027	31.824	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	282	ARG	1	0.775	0.861	26.001	0.012	0.012	0.000	0.000	0.000	0.000
229	B	283	SER	0	0.031	0.005	29.016	0.000	0.000	0.000	0.000	0.000	0.000
230	B	284	SER	0	-0.005	-0.011	23.821	0.004	0.004	0.000	0.000	0.000	0.000
231	B	285	THR	0	0.055	0.032	21.142	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	286	ASP	-1	-0.835	-0.891	21.198	-0.015	-0.015	0.000	0.000	0.000	0.000
233	B	287	ARG	1	0.834	0.929	20.901	0.017	0.017	0.000	0.000	0.000	0.000
234	B	288	GLN	0	-0.015	-0.007	20.918	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	289	PHE	0	-0.025	-0.009	17.401	0.000	0.000	0.000	0.000	0.000	0.000
236	B	290	PHE	0	0.063	0.024	18.404	0.006	0.006	0.000	0.000	0.000	0.000
237	B	291	PHE	0	0.002	-0.024	17.356	-0.015	-0.015	0.000	0.000	0.000	0.000
238	B	292	ILE	0	0.071	0.044	18.391	0.020	0.020	0.000	0.000	0.000	0.000
239	B	293	ASN	0	0.022	0.008	19.144	-0.017	-0.017	0.000	0.000	0.000	0.000
240	B	294	ARG	1	0.948	0.968	19.583	0.146	0.146	0.000	0.000	0.000	0.000
241	B	295	ARG	1	0.919	0.965	14.681	0.303	0.303	0.000	0.000	0.000	0.000
242	B	296	PRO	0	-0.011	-0.011	13.026	0.031	0.031	0.000	0.000	0.000	0.000
243	B	297	CYS	0	-0.079	-0.013	13.504	-0.033	-0.033	0.000	0.000	0.000	0.000
244	B	298	ASP	-1	-0.852	-0.936	14.939	-0.040	-0.040	0.000	0.000	0.000	0.000
245	B	299	PRO	0	0.032	0.032	16.794	0.005	0.005	0.000	0.000	0.000	0.000
246	B	300	ALA	0	0.053	0.008	18.372	0.013	0.013	0.000	0.000	0.000	0.000
247	B	301	LYS	1	0.877	0.954	20.267	0.049	0.049	0.000	0.000	0.000	0.000
248	B	302	VAL	0	0.058	0.023	23.338	0.006	0.006	0.000	0.000	0.000	0.000
249	B	303	CYS	0	-0.050	-0.013	20.062	0.010	0.010	0.000	0.000	0.000	0.000
250	B	304	ARG	1	0.925	0.972	23.005	0.017	0.017	0.000	0.000	0.000	0.000
251	B	305	LEU	0	0.051	0.037	25.378	0.004	0.004	0.000	0.000	0.000	0.000
252	B	306	VAL	0	0.004	0.001	26.343	0.003	0.003	0.000	0.000	0.000	0.000
253	B	307	ASN	0	-0.041	-0.044	24.506	0.008	0.008	0.000	0.000	0.000	0.000
254	B	308	GLU	-1	-0.932	-0.978	28.445	-0.010	-0.010	0.000	0.000	0.000	0.000
255	B	309	VAL	0	0.038	-0.002	30.940	0.003	0.003	0.000	0.000	0.000	0.000
256	B	310	TYR	0	-0.040	-0.031	31.235	0.003	0.003	0.000	0.000	0.000	0.000
257	B	311	HIS	1	0.807	0.897	29.365	0.003	0.003	0.000	0.000	0.000	0.000
258	B	312	MET	0	-0.052	-0.004	34.159	0.002	0.002	0.000	0.000	0.000	0.000
259	B	313	TYR	0	-0.044	-0.035	36.775	0.001	0.001	0.000	0.000	0.000	0.000
260	B	314	ASN	0	-0.071	-0.040	34.961	0.005	0.005	0.000	0.000	0.000	0.000
261	B	315	ARG	1	1.002	0.991	34.806	0.000	0.000	0.000	0.000	0.000	0.000
262	B	316	HIS	0	-0.008	-0.015	33.640	0.000	0.000	0.000	0.000	0.000	0.000
263	B	317	GLN	0	-0.009	0.025	31.990	0.000	0.000	0.000	0.000	0.000	0.000
264	B	318	TYR	0	-0.021	-0.007	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	319	PRO	0	0.036	0.031	27.551	0.001	0.001	0.000	0.000	0.000	0.000
266	B	320	PHE	0	-0.001	-0.004	24.879	0.001	0.001	0.000	0.000	0.000	0.000
267	B	321	VAL	0	-0.007	-0.020	24.023	0.000	0.000	0.000	0.000	0.000	0.000
268	B	322	VAL	0	-0.004	0.001	22.542	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	323	LEU	0	0.017	0.011	22.814	0.005	0.005	0.000	0.000	0.000	0.000
270	B	324	ASN	0	-0.023	-0.014	22.490	-0.026	-0.026	0.000	0.000	0.000	0.000
271	B	325	ILE	0	0.029	0.012	22.145	0.012	0.012	0.000	0.000	0.000	0.000
272	B	326	SER	0	-0.013	-0.026	23.344	-0.019	-0.019	0.000	0.000	0.000	0.000
273	B	327	VAL	0	0.001	0.009	24.720	0.012	0.012	0.000	0.000	0.000	0.000
274	B	328	ASP	-1	-0.792	-0.871	25.796	-0.154	-0.154	0.000	0.000	0.000	0.000
275	B	329	SER	0	-0.048	-0.044	23.977	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	330	GLU	-1	-0.870	-0.939	24.228	-0.115	-0.115	0.000	0.000	0.000	0.000
277	B	331	CYS	0	-0.064	-0.015	26.444	0.009	0.009	0.000	0.000	0.000	0.000
278	B	332	VAL	0	-0.064	-0.042	19.867	0.001	0.001	0.000	0.000	0.000	0.000
279	B	333	ASP	-1	-0.925	-0.949	18.186	-0.211	-0.211	0.000	0.000	0.000	0.000
280	B	343	ILE	0	-0.011	-0.006	14.670	-0.019	-0.019	0.000	0.000	0.000	0.000
281	B	344	LEU	0	-0.050	-0.026	16.636	0.032	0.032	0.000	0.000	0.000	0.000
282	B	345	LEU	0	0.005	-0.004	19.975	-0.014	-0.014	0.000	0.000	0.000	0.000
283	B	346	GLN	0	-0.018	-0.008	23.530	0.021	0.021	0.000	0.000	0.000	0.000
284	B	347	GLU	-1	-0.820	-0.923	26.843	-0.075	-0.075	0.000	0.000	0.000	0.000
285	B	348	GLU	-1	-0.853	-0.937	24.397	-0.066	-0.066	0.000	0.000	0.000	0.000
286	B	349	LYS	1	0.868	0.915	27.976	0.040	0.040	0.000	0.000	0.000	0.000
287	B	350	LEU	0	0.038	0.033	31.351	0.004	0.004	0.000	0.000	0.000	0.000
288	B	351	LEU	0	0.007	0.017	25.709	0.002	0.002	0.000	0.000	0.000	0.000
289	B	352	LEU	0	-0.033	-0.022	26.999	0.004	0.004	0.000	0.000	0.000	0.000
290	B	353	ALA	0	0.046	0.026	30.704	0.004	0.004	0.000	0.000	0.000	0.000
291	B	354	VAL	0	0.021	0.016	32.555	0.003	0.003	0.000	0.000	0.000	0.000
292	B	355	LEU	0	-0.023	0.010	27.814	0.002	0.002	0.000	0.000	0.000	0.000
293	B	356	LYS	1	0.805	0.876	31.966	0.026	0.026	0.000	0.000	0.000	0.000
294	B	357	THR	0	0.023	0.018	34.275	0.004	0.004	0.000	0.000	0.000	0.000
295	B	358	SER	0	-0.003	-0.021	33.710	0.001	0.001	0.000	0.000	0.000	0.000
296	B	359	LEU	0	-0.020	-0.020	30.293	0.001	0.001	0.000	0.000	0.000	0.000
297	B	360	ILE	0	0.019	0.016	34.750	0.002	0.002	0.000	0.000	0.000	0.000
298	B	361	GLY	0	0.062	0.043	38.239	0.002	0.002	0.000	0.000	0.000	0.000
299	B	362	MET	0	-0.086	-0.004	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	363	PHE	0	-0.060	-0.047	32.579	0.000	0.000	0.000	0.000	0.000	0.000
301	B	364	ASP	-1	-0.795	-0.870	38.796	-0.020	-0.020	0.000	0.000	0.000	0.000
302	B	365	SER	0	-0.132	-0.059	40.799	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:33:LEU)