FMO DATABASE

FMODB ID: N1RGQ

Calculation Name: 2HZS-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: H

ChEMBL ID:

UniProt ID: P32585

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	-2661886.642985
FMO2-HF: Nuclear repulsion	2571253.393853
FMO2-HF: Total energy	-90633.249132
FMO2-MP2: Total energy	-90895.669819

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(H:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-32.068	-20.236	14.926	-11.955	-14.803	-0.054

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.041

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	H	4	GLN	0	0.042	0.020	3.248	-1.098	1.397	0.069	-1.102	-1.462	-0.003
4	H	5	LEU	0	0.002	0.002	4.931	0.224	0.305	-0.001	-0.008	-0.071	0.000
5	H	6	SER	0	-0.018	-0.029	8.227	0.013	0.013	0.000	0.000	0.000	0.000
6	H	7	LEU	0	0.006	0.014	10.996	0.074	0.074	0.000	0.000	0.000	0.000
7	H	8	PHE	0	-0.006	-0.019	12.059	-0.048	-0.048	0.000	0.000	0.000	0.000
8	H	9	GLY	0	0.101	0.046	17.102	0.042	0.042	0.000	0.000	0.000	0.000
9	H	10	SER	0	-0.078	-0.021	20.488	-0.023	-0.023	0.000	0.000	0.000	0.000
10	H	11	ILE	0	0.039	0.021	23.162	0.017	0.017	0.000	0.000	0.000	0.000
11	H	12	GLY	0	0.063	0.040	26.375	-0.013	-0.013	0.000	0.000	0.000	0.000
12	H	13	ASP	-1	-0.808	-0.927	28.630	-0.194	-0.194	0.000	0.000	0.000	0.000
13	H	14	ASP	-1	-0.924	-0.954	30.158	-0.127	-0.127	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.046	-0.017	29.957	0.008	0.008	0.000	0.000	0.000	0.000
15	H	16	TYR	0	-0.046	-0.024	25.090	-0.009	-0.009	0.000	0.000	0.000	0.000
16	H	17	ASP	-1	-0.832	-0.926	28.146	-0.140	-0.140	0.000	0.000	0.000	0.000
17	H	18	LEU	0	0.002	0.019	30.197	0.004	0.004	0.000	0.000	0.000	0.000
18	H	19	LEU	0	-0.005	0.020	22.941	0.002	0.002	0.000	0.000	0.000	0.000
19	H	20	ILE	0	0.081	0.036	24.676	-0.004	-0.004	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.024	-0.001	26.369	0.005	0.005	0.000	0.000	0.000	0.000
21	H	22	THR	0	-0.036	-0.028	25.878	0.010	0.010	0.000	0.000	0.000	0.000
22	H	23	LEU	0	0.013	-0.002	20.520	0.005	0.005	0.000	0.000	0.000	0.000
23	H	24	THR	0	-0.029	-0.019	23.413	0.000	0.000	0.000	0.000	0.000	0.000
24	H	25	THR	0	-0.092	-0.033	25.596	0.011	0.011	0.000	0.000	0.000	0.000
25	H	26	ILE	0	-0.062	-0.021	21.617	0.006	0.006	0.000	0.000	0.000	0.000
26	H	27	SER	0	-0.065	-0.045	20.516	0.005	0.005	0.000	0.000	0.000	0.000
27	H	28	GLY	0	-0.003	-0.011	22.233	0.008	0.008	0.000	0.000	0.000	0.000
28	H	29	ASN	0	-0.085	-0.033	21.225	0.012	0.012	0.000	0.000	0.000	0.000
29	H	30	PRO	0	0.034	0.014	23.677	-0.007	-0.007	0.000	0.000	0.000	0.000
30	H	31	PRO	0	-0.009	-0.004	21.811	-0.009	-0.009	0.000	0.000	0.000	0.000
31	H	32	LEU	0	-0.023	-0.006	18.298	0.010	0.010	0.000	0.000	0.000	0.000
32	H	33	LEU	0	-0.001	0.003	20.048	-0.028	-0.028	0.000	0.000	0.000	0.000
33	H	34	TYR	0	-0.045	-0.020	14.827	0.015	0.015	0.000	0.000	0.000	0.000
34	H	35	ASN	0	-0.016	-0.034	18.284	-0.009	-0.009	0.000	0.000	0.000	0.000
35	H	36	SER	0	-0.012	-0.001	14.413	-0.061	-0.061	0.000	0.000	0.000	0.000
36	H	37	LEU	0	0.033	0.026	16.466	0.008	0.008	0.000	0.000	0.000	0.000
37	H	38	CYS	0	-0.053	-0.019	13.934	-0.106	-0.106	0.000	0.000	0.000	0.000
38	H	39	THR	0	0.039	0.017	15.941	0.057	0.057	0.000	0.000	0.000	0.000
39	H	40	VAL	0	-0.016	-0.014	15.309	-0.074	-0.074	0.000	0.000	0.000	0.000
40	H	41	TRP	0	0.009	-0.002	16.378	0.101	0.101	0.000	0.000	0.000	0.000
41	H	42	LYS	1	0.876	0.927	17.129	0.207	0.207	0.000	0.000	0.000	0.000
42	H	43	PRO	0	0.048	0.022	18.603	0.015	0.015	0.000	0.000	0.000	0.000
43	H	44	ASN	0	-0.002	-0.014	21.191	0.006	0.006	0.000	0.000	0.000	0.000
44	H	45	PRO	0	0.014	0.006	24.682	0.010	0.010	0.000	0.000	0.000	0.000
45	H	46	SER	0	-0.046	-0.009	27.057	0.015	0.015	0.000	0.000	0.000	0.000
46	H	47	TYR	0	-0.096	-0.047	25.637	0.007	0.007	0.000	0.000	0.000	0.000
47	H	48	ASP	-1	-0.855	-0.944	26.686	-0.115	-0.115	0.000	0.000	0.000	0.000
48	H	49	VAL	0	-0.076	-0.022	23.370	0.010	0.010	0.000	0.000	0.000	0.000
49	H	50	GLU	-1	-0.880	-0.928	25.645	-0.035	-0.035	0.000	0.000	0.000	0.000
50	H	51	ASN	0	-0.012	-0.004	21.302	-0.015	-0.015	0.000	0.000	0.000	0.000
51	H	52	VAL	0	-0.016	-0.016	21.806	0.019	0.019	0.000	0.000	0.000	0.000
52	H	53	ASN	0	0.031	0.011	19.474	0.016	0.016	0.000	0.000	0.000	0.000
53	H	54	SER	0	0.005	0.012	21.832	0.003	0.003	0.000	0.000	0.000	0.000
54	H	55	ARG	1	0.919	0.955	17.388	-0.201	-0.201	0.000	0.000	0.000	0.000
55	H	56	ASN	0	0.027	0.005	22.267	-0.011	-0.011	0.000	0.000	0.000	0.000
56	H	57	GLN	0	-0.054	-0.026	18.736	0.005	0.005	0.000	0.000	0.000	0.000
57	H	58	LEU	0	0.039	0.012	19.929	-0.016	-0.016	0.000	0.000	0.000	0.000
58	H	59	VAL	0	-0.037	-0.025	15.604	0.029	0.029	0.000	0.000	0.000	0.000
59	H	60	GLU	-1	-0.876	-0.911	16.316	-0.140	-0.140	0.000	0.000	0.000	0.000
60	H	61	PRO	0	0.036	0.033	16.151	-0.034	-0.034	0.000	0.000	0.000	0.000
61	H	62	ASN	0	0.040	0.016	11.654	-0.027	-0.027	0.000	0.000	0.000	0.000
62	H	63	ARG	1	0.836	0.908	14.888	0.426	0.426	0.000	0.000	0.000	0.000
63	H	64	ILE	0	-0.031	-0.007	12.149	-0.097	-0.097	0.000	0.000	0.000	0.000
64	H	65	LYS	1	0.885	0.934	9.227	1.384	1.384	0.000	0.000	0.000	0.000
65	H	66	LEU	0	-0.001	0.003	11.428	-0.126	-0.126	0.000	0.000	0.000	0.000
66	H	67	SER	0	-0.072	-0.046	11.218	0.044	0.044	0.000	0.000	0.000	0.000
67	H	68	LYS	1	0.902	0.942	13.028	0.325	0.325	0.000	0.000	0.000	0.000
68	H	69	GLU	-1	-0.887	-0.942	14.958	-0.442	-0.442	0.000	0.000	0.000	0.000
69	H	70	VAL	0	-0.018	0.004	17.368	0.026	0.026	0.000	0.000	0.000	0.000
70	H	71	PRO	0	0.030	0.020	21.039	0.007	0.007	0.000	0.000	0.000	0.000
71	H	72	PHE	0	0.098	0.016	21.915	0.007	0.007	0.000	0.000	0.000	0.000
72	H	73	SER	0	-0.051	-0.013	25.506	0.003	0.003	0.000	0.000	0.000	0.000
73	H	74	TYR	0	0.011	-0.003	26.170	0.012	0.012	0.000	0.000	0.000	0.000
74	H	75	LEU	0	-0.014	0.008	22.742	-0.002	-0.002	0.000	0.000	0.000	0.000
75	H	76	ILE	0	-0.003	-0.012	26.603	-0.003	-0.003	0.000	0.000	0.000	0.000
76	H	77	ASP	-1	-0.812	-0.921	29.647	-0.162	-0.162	0.000	0.000	0.000	0.000
77	H	78	GLU	-1	-0.848	-0.921	22.889	-0.307	-0.307	0.000	0.000	0.000	0.000
78	H	79	THR	0	-0.056	-0.024	25.814	-0.017	-0.017	0.000	0.000	0.000	0.000
79	H	80	MET	0	0.000	-0.007	27.410	0.006	0.006	0.000	0.000	0.000	0.000
80	H	81	MET	0	-0.089	-0.015	31.087	0.004	0.004	0.000	0.000	0.000	0.000
81	H	82	ASP	-1	-0.843	-0.884	28.754	-0.205	-0.205	0.000	0.000	0.000	0.000
82	H	83	LYS	1	0.782	0.890	30.297	0.195	0.195	0.000	0.000	0.000	0.000
83	H	84	PRO	0	-0.016	-0.027	33.710	0.004	0.004	0.000	0.000	0.000	0.000
84	H	85	LEU	0	0.118	0.044	31.224	0.001	0.001	0.000	0.000	0.000	0.000
85	H	86	ASN	0	-0.108	-0.050	34.556	-0.006	-0.006	0.000	0.000	0.000	0.000
86	H	87	PHE	0	-0.032	0.011	36.617	0.008	0.008	0.000	0.000	0.000	0.000
87	H	88	ARG	1	0.924	0.939	33.386	0.133	0.133	0.000	0.000	0.000	0.000
88	H	89	ILE	0	-0.030	-0.010	33.907	0.008	0.008	0.000	0.000	0.000	0.000
89	H	160	SER	0	0.024	0.017	23.417	0.008	0.008	0.000	0.000	0.000	0.000
90	H	161	CYS	0	-0.142	-0.074	20.489	-0.010	-0.010	0.000	0.000	0.000	0.000
91	H	162	SER	0	0.045	0.013	19.617	0.016	0.016	0.000	0.000	0.000	0.000
92	H	163	PRO	0	0.021	-0.002	16.056	-0.016	-0.016	0.000	0.000	0.000	0.000
93	H	164	TRP	0	-0.003	-0.002	14.266	-0.005	-0.005	0.000	0.000	0.000	0.000
94	H	165	SER	0	-0.060	-0.031	7.832	-0.001	-0.001	0.000	0.000	0.000	0.000
95	H	166	LEU	0	0.010	-0.001	9.973	0.064	0.064	0.000	0.000	0.000	0.000
96	H	167	GLN	0	-0.018	-0.039	5.334	0.045	0.045	0.000	0.000	0.000	0.000
97	H	168	ILE	0	0.036	0.028	7.176	0.344	0.344	0.000	0.000	0.000	0.000
98	H	169	SER	0	-0.018	0.002	7.007	-0.456	-0.456	0.000	0.000	0.000	0.000
99	H	170	ASP	-1	-0.880	-0.929	7.500	-0.070	-0.070	0.000	0.000	0.000	0.000
100	H	171	ILE	0	-0.042	-0.012	9.527	-0.160	-0.160	0.000	0.000	0.000	0.000
101	H	172	PRO	0	-0.028	-0.018	10.582	0.072	0.072	0.000	0.000	0.000	0.000
102	H	173	ALA	0	0.023	0.023	11.429	0.122	0.122	0.000	0.000	0.000	0.000
103	H	174	ALA	0	-0.014	-0.014	12.918	-0.043	-0.043	0.000	0.000	0.000	0.000
104	H	175	GLY	0	0.037	0.008	16.570	0.038	0.038	0.000	0.000	0.000	0.000
105	H	176	ASN	0	-0.058	-0.018	19.087	-0.033	-0.033	0.000	0.000	0.000	0.000
106	H	177	ASN	0	-0.004	-0.021	21.669	0.016	0.016	0.000	0.000	0.000	0.000
107	H	178	ARG	1	0.903	0.975	14.503	0.270	0.270	0.000	0.000	0.000	0.000
108	H	179	SER	0	-0.026	-0.028	16.290	-0.033	-0.033	0.000	0.000	0.000	0.000
109	H	180	VAL	0	0.037	0.010	11.728	-0.036	-0.036	0.000	0.000	0.000	0.000
110	H	181	SER	0	-0.031	-0.017	11.712	0.054	0.054	0.000	0.000	0.000	0.000
111	H	182	MET	0	0.034	0.019	7.923	-0.001	-0.001	0.000	0.000	0.000	0.000
112	H	183	GLN	0	-0.020	-0.015	6.909	0.136	0.136	0.000	0.000	0.000	0.000
113	H	184	THR	0	0.001	0.003	3.608	-1.306	-1.017	0.004	-0.111	-0.182	0.000
114	H	185	ILE	0	-0.008	-0.010	2.425	0.031	1.192	1.574	-0.843	-1.892	0.000
115	H	186	ALA	0	-0.013	0.000	2.204	-9.669	-7.548	3.586	-2.763	-2.944	-0.040
116	H	187	GLU	-1	-0.827	-0.893	4.203	-2.626	-2.383	0.000	-0.030	-0.212	0.000
117	H	188	THR	0	-0.053	-0.022	5.577	0.369	0.369	0.000	0.000	0.000	0.000
118	H	189	ILE	0	0.019	0.006	8.335	-0.074	-0.074	0.000	0.000	0.000	0.000
119	H	190	ILE	0	-0.021	0.006	11.295	0.122	0.122	0.000	0.000	0.000	0.000
120	H	191	LEU	0	0.021	0.008	14.838	-0.010	-0.010	0.000	0.000	0.000	0.000
121	H	192	SER	0	0.025	0.013	17.219	0.017	0.017	0.000	0.000	0.000	0.000
122	H	193	SER	0	-0.064	-0.045	20.541	-0.004	-0.004	0.000	0.000	0.000	0.000
123	H	194	ALA	0	0.034	0.009	23.137	0.010	0.010	0.000	0.000	0.000	0.000
124	H	195	GLY	0	0.014	0.010	26.626	-0.001	-0.001	0.000	0.000	0.000	0.000
125	H	196	LYS	1	0.928	0.958	29.360	0.086	0.086	0.000	0.000	0.000	0.000
126	H	197	ASN	0	0.023	0.007	27.552	0.004	0.004	0.000	0.000	0.000	0.000
127	H	198	SER	0	0.036	0.031	25.353	-0.011	-0.011	0.000	0.000	0.000	0.000
128	H	199	SER	0	0.051	0.046	24.085	-0.024	-0.024	0.000	0.000	0.000	0.000
129	H	200	VAL	0	0.101	0.023	18.257	0.010	0.010	0.000	0.000	0.000	0.000
130	H	201	SER	0	0.052	0.026	20.796	-0.018	-0.018	0.000	0.000	0.000	0.000
131	H	202	SER	0	-0.039	-0.015	23.058	0.006	0.006	0.000	0.000	0.000	0.000
132	H	203	LEU	0	-0.010	-0.001	20.194	0.012	0.012	0.000	0.000	0.000	0.000
133	H	204	MET	0	0.011	0.025	15.921	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	205	ASN	0	-0.030	-0.020	20.163	0.015	0.015	0.000	0.000	0.000	0.000
135	H	206	GLY	0	-0.041	-0.009	23.373	0.016	0.016	0.000	0.000	0.000	0.000
136	H	207	LEU	0	-0.033	-0.024	16.497	0.018	0.018	0.000	0.000	0.000	0.000
137	H	208	GLY	0	-0.013	0.006	20.574	0.005	0.005	0.000	0.000	0.000	0.000
138	H	209	TYR	0	-0.084	-0.064	16.288	0.005	0.005	0.000	0.000	0.000	0.000
139	H	210	VAL	0	-0.013	-0.011	21.016	0.021	0.021	0.000	0.000	0.000	0.000
140	H	211	PHE	0	0.012	0.014	21.291	-0.031	-0.031	0.000	0.000	0.000	0.000
141	H	212	GLU	-1	-0.797	-0.869	20.402	-0.307	-0.307	0.000	0.000	0.000	0.000
142	H	213	PHE	0	0.021	0.002	17.847	0.016	0.016	0.000	0.000	0.000	0.000
143	H	214	GLN	0	0.037	0.021	19.499	-0.061	-0.061	0.000	0.000	0.000	0.000
144	H	215	TYR	0	-0.016	-0.008	13.775	0.017	0.017	0.000	0.000	0.000	0.000
145	H	216	LEU	0	0.022	0.019	18.621	-0.042	-0.042	0.000	0.000	0.000	0.000
146	H	217	THR	0	-0.041	-0.015	15.502	0.031	0.031	0.000	0.000	0.000	0.000
147	H	218	ILE	0	0.017	0.000	18.833	-0.004	-0.004	0.000	0.000	0.000	0.000
148	H	219	GLY	0	0.053	0.021	19.573	0.003	0.003	0.000	0.000	0.000	0.000
149	H	220	VAL	0	-0.007	0.003	20.356	0.010	0.010	0.000	0.000	0.000	0.000
150	H	221	LYS	1	0.842	0.912	11.673	0.596	0.596	0.000	0.000	0.000	0.000
151	H	222	PHE	0	0.036	0.014	16.962	0.030	0.030	0.000	0.000	0.000	0.000
152	H	223	PHE	0	0.004	0.002	12.297	-0.034	-0.034	0.000	0.000	0.000	0.000
153	H	224	MET	0	0.034	0.014	15.202	0.037	0.037	0.000	0.000	0.000	0.000
154	H	225	LYS	1	0.960	0.971	15.637	0.035	0.035	0.000	0.000	0.000	0.000
155	H	226	HIS	0	0.013	-0.006	13.680	-0.001	-0.001	0.000	0.000	0.000	0.000
156	H	227	GLY	0	0.026	0.021	10.450	0.028	0.028	0.000	0.000	0.000	0.000
157	H	228	LEU	0	-0.024	0.001	10.307	-0.089	-0.089	0.000	0.000	0.000	0.000
158	H	229	ILE	0	-0.044	-0.016	9.294	0.023	0.023	0.000	0.000	0.000	0.000
159	H	230	LEU	0	0.024	-0.002	12.850	-0.036	-0.036	0.000	0.000	0.000	0.000
160	H	231	GLU	-1	-0.815	-0.882	12.545	-0.741	-0.741	0.000	0.000	0.000	0.000
161	H	232	LEU	0	0.016	0.019	16.552	0.002	0.002	0.000	0.000	0.000	0.000
162	H	233	GLN	0	-0.052	-0.041	14.179	-0.015	-0.015	0.000	0.000	0.000	0.000
163	H	234	LYS	1	0.812	0.898	19.639	0.248	0.248	0.000	0.000	0.000	0.000
164	H	235	ILE	0	0.006	-0.015	17.309	-0.027	-0.027	0.000	0.000	0.000	0.000
165	H	236	TRP	0	-0.020	-0.019	21.259	0.029	0.029	0.000	0.000	0.000	0.000
166	H	237	GLN	0	-0.052	-0.027	22.594	-0.051	-0.051	0.000	0.000	0.000	0.000
167	H	238	ILE	0	-0.023	-0.020	22.859	0.022	0.022	0.000	0.000	0.000	0.000
168	H	239	GLU	-1	-0.886	-0.928	25.413	-0.236	-0.236	0.000	0.000	0.000	0.000
169	H	240	GLU	-1	-0.851	-0.931	28.263	-0.168	-0.168	0.000	0.000	0.000	0.000
170	H	241	ALA	0	-0.027	-0.015	31.660	0.007	0.007	0.000	0.000	0.000	0.000
171	H	242	GLY	0	0.007	0.012	31.293	0.009	0.009	0.000	0.000	0.000	0.000
172	H	243	ASN	0	0.005	-0.015	26.947	-0.010	-0.010	0.000	0.000	0.000	0.000
173	H	244	SER	0	0.014	0.020	27.727	0.003	0.003	0.000	0.000	0.000	0.000
174	H	245	GLN	0	0.039	0.002	25.608	-0.022	-0.022	0.000	0.000	0.000	0.000
175	H	246	ILE	0	0.043	0.024	21.537	0.013	0.013	0.000	0.000	0.000	0.000
176	H	247	THR	0	-0.009	0.005	21.307	-0.003	-0.003	0.000	0.000	0.000	0.000
177	H	248	SER	0	-0.030	-0.014	24.280	0.013	0.013	0.000	0.000	0.000	0.000
178	H	249	GLY	0	0.002	0.011	28.037	0.003	0.003	0.000	0.000	0.000	0.000
179	H	250	GLY	0	0.035	0.015	26.888	0.014	0.014	0.000	0.000	0.000	0.000
180	H	251	PHE	0	-0.043	0.006	22.379	-0.013	-0.013	0.000	0.000	0.000	0.000
181	H	252	LEU	0	-0.007	0.004	16.649	0.011	0.011	0.000	0.000	0.000	0.000
182	H	253	LEU	0	-0.025	-0.016	18.681	-0.019	-0.019	0.000	0.000	0.000	0.000
183	H	254	LYS	1	0.878	0.940	8.780	1.099	1.099	0.000	0.000	0.000	0.000
184	H	255	ALA	0	0.037	0.029	13.703	0.013	0.013	0.000	0.000	0.000	0.000
185	H	256	TYR	0	-0.076	-0.086	7.192	-0.103	-0.103	0.000	0.000	0.000	0.000
186	H	257	ILE	0	0.061	0.043	6.983	0.080	0.080	0.000	0.000	0.000	0.000
187	H	258	ASN	0	-0.005	0.015	2.571	-1.309	-0.854	0.657	-0.257	-0.856	0.002
188	H	259	VAL	0	0.025	0.003	3.023	-0.252	0.586	0.123	-0.245	-0.717	-0.001
189	H	260	SER	0	0.003	-0.016	2.607	-1.625	0.672	2.225	-2.131	-2.391	-0.019
190	H	261	ARG	1	1.017	1.004	1.705	-12.867	-11.133	6.539	-4.547	-3.727	0.008
191	H	262	GLY	0	0.018	0.043	3.308	-1.523	-1.405	0.150	0.082	-0.349	-0.001
192	H	263	THR	0	-0.086	-0.079	5.782	-0.773	-0.773	0.000	0.000	0.000	0.000
193	H	264	ASP	-1	-0.833	-0.902	8.344	0.549	0.549	0.000	0.000	0.000	0.000
194	H	265	ILE	0	0.044	0.004	11.177	0.004	0.004	0.000	0.000	0.000	0.000
195	H	266	ASP	-1	-0.854	-0.902	13.230	0.307	0.307	0.000	0.000	0.000	0.000
196	H	267	ARG	1	0.917	0.950	8.213	-1.026	-1.026	0.000	0.000	0.000	0.000
197	H	268	ILE	0	0.007	0.018	7.217	-0.125	-0.125	0.000	0.000	0.000	0.000
198	H	269	ASN	0	0.062	0.021	10.870	-0.139	-0.139	0.000	0.000	0.000	0.000
199	H	270	TYR	0	-0.067	-0.026	12.881	-0.070	-0.070	0.000	0.000	0.000	0.000
200	H	271	THR	0	-0.013	-0.033	8.310	-0.072	-0.072	0.000	0.000	0.000	0.000
201	H	272	GLU	-1	-0.863	-0.918	11.613	-0.059	-0.059	0.000	0.000	0.000	0.000
202	H	273	THR	0	-0.036	-0.011	13.554	-0.042	-0.042	0.000	0.000	0.000	0.000
203	H	274	VAL	0	-0.031	-0.009	13.457	-0.026	-0.026	0.000	0.000	0.000	0.000
204	H	275	LEU	0	0.001	0.000	10.763	-0.026	-0.026	0.000	0.000	0.000	0.000
205	H	276	MET	0	-0.007	-0.007	14.900	-0.019	-0.019	0.000	0.000	0.000	0.000
206	H	277	ASN	0	-0.025	-0.022	18.156	0.000	0.000	0.000	0.000	0.000	0.000
207	H	278	LEU	0	0.037	0.036	16.332	-0.005	-0.005	0.000	0.000	0.000	0.000
208	H	279	LYS	1	0.884	0.921	18.669	0.145	0.145	0.000	0.000	0.000	0.000
209	H	280	LYS	1	0.819	0.905	20.241	0.068	0.068	0.000	0.000	0.000	0.000
210	H	281	GLU	-1	-0.941	-0.977	22.207	-0.086	-0.086	0.000	0.000	0.000	0.000
211	H	282	LEU	0	0.029	0.025	20.774	-0.001	-0.001	0.000	0.000	0.000	0.000
212	H	283	GLN	0	0.034	0.016	24.520	0.002	0.002	0.000	0.000	0.000	0.000
213	H	284	GLY	0	-0.069	-0.021	26.216	0.007	0.007	0.000	0.000	0.000	0.000
214	H	285	TYR	0	-0.028	-0.022	27.004	0.001	0.001	0.000	0.000	0.000	0.000
215	H	286	ILE	0	-0.003	-0.007	22.531	-0.006	-0.006	0.000	0.000	0.000	0.000
216	H	287	GLU	-1	-0.960	-0.960	23.700	-0.164	-0.164	0.000	0.000	0.000	0.000
217	H	288	LEU	0	0.046	0.027	17.425	-0.019	-0.019	0.000	0.000	0.000	0.000
218	H	289	SER	0	-0.008	-0.024	19.465	0.021	0.021	0.000	0.000	0.000	0.000
219	H	290	VAL	0	-0.028	-0.012	15.251	-0.051	-0.051	0.000	0.000	0.000	0.000
220	H	291	PRO	0	0.022	0.028	14.851	0.032	0.032	0.000	0.000	0.000	0.000
221	H	292	ASP	-1	-0.822	-0.921	16.997	-0.228	-0.228	0.000	0.000	0.000	0.000
222	H	293	ARG	1	0.915	0.954	15.138	0.159	0.159	0.000	0.000	0.000	0.000
223	H	294	GLN	0	0.015	-0.008	15.754	-0.041	-0.041	0.000	0.000	0.000	0.000
224	H	295	SER	0	-0.054	-0.023	17.628	0.007	0.007	0.000	0.000	0.000	0.000
225	H	296	MET	0	-0.082	-0.038	10.588	-0.002	-0.002	0.000	0.000	0.000	0.000
226	H	297	ASP	-1	-0.770	-0.872	12.547	-0.472	-0.472	0.000	0.000	0.000	0.000
227	H	298	SER	0	-0.015	-0.012	12.760	0.003	0.003	0.000	0.000	0.000	0.000
228	H	299	ARG	1	0.806	0.858	14.492	0.263	0.263	0.000	0.000	0.000	0.000
229	H	300	VAL	0	-0.058	-0.024	16.588	0.010	0.010	0.000	0.000	0.000	0.000
230	H	301	ALA	0	0.013	0.012	20.046	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)