FMO DATABASE

FMODB ID: 8N9YY

Calculation Name: 2ZDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZDS

Chain ID: A

ChEMBL ID:

UniProt ID: O69946

Base Structure: X-ray

Registration Date: 2023-09-27

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5116023.881779
FMO2-HF: Nuclear repulsion	4988449.470394
FMO2-HF: Total energy	-127574.411385
FMO2-MP2: Total energy	-127949.981018

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:PRO)

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

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.
-8.23	-0.734	2.418	-4.321	-5.589	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.027

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	ASN	0	-0.046	-0.020	2.982	-2.004	0.317	0.172	-1.267	-1.225	-0.004
4	A	4	PHE	0	-0.017	-0.023	4.363	0.203	0.372	-0.001	-0.012	-0.155	0.000
5	A	5	THR	0	-0.003	-0.003	7.440	0.049	0.049	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.006	0.009	11.085	0.021	0.021	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.046	0.021	14.195	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.024	-0.026	17.358	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.043	0.026	20.128	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.094	-0.068	21.703	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.022	-0.028	18.831	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.026	0.020	23.449	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.860	-0.889	26.141	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.035	-0.014	23.845	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.025	0.012	26.260	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.043	0.024	20.883	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.779	-0.864	22.268	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.841	-0.900	22.588	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.005	0.003	19.096	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.015	0.002	18.066	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.787	0.869	17.564	0.089	0.089	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.028	-0.016	18.366	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.048	0.027	14.408	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.865	0.928	13.464	0.110	0.110	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.894	-0.936	13.908	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.063	-0.042	13.942	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.003	0.013	10.410	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.082	-0.060	8.701	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.830	-0.907	5.863	-0.992	-0.992	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.019	-0.009	9.050	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.010	0.010	12.119	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.724	-0.796	15.172	-0.282	-0.282	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.008	-0.025	16.706	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.098	0.052	20.245	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.107	-0.038	23.161	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.024	-0.028	25.058	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.048	0.029	27.019	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.863	-0.932	27.514	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.043	-0.015	23.239	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.050	0.010	23.867	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.788	-0.860	25.935	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.053	0.026	28.385	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.782	-0.896	30.345	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.791	0.881	31.944	0.078	0.078	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.025	0.018	28.808	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.018	-0.001	30.609	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.069	-0.035	33.513	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.839	-0.909	33.746	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.074	-0.038	32.874	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.044	-0.034	31.507	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.011	-0.017	27.711	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.036	0.021	25.174	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.863	-0.935	25.293	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.066	-0.045	25.744	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.803	0.901	22.867	0.109	0.109	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.064	0.035	20.982	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.023	0.002	20.838	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.048	-0.018	22.188	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.029	-0.001	16.964	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.882	-0.939	17.457	-0.184	-0.184	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.698	0.858	18.026	0.098	0.098	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.113	-0.091	17.286	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.003	0.009	13.952	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.073	-0.022	12.486	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.856	0.920	9.486	0.518	0.518	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.028	-0.028	14.009	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.023	0.008	9.332	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.024	0.014	15.516	0.023	0.023	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.006	0.007	17.991	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.002	-0.033	20.123	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.024	-0.028	22.839	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.039	0.001	21.838	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.028	-0.003	27.244	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.020	0.002	30.253	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.040	0.014	30.205	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.063	-0.040	31.203	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.002	-0.016	32.769	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.038	-0.006	33.979	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.017	-0.002	35.912	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.815	-0.878	36.402	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.024	-0.006	38.562	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.099	-0.047	41.260	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.000	0.012	39.602	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.796	-0.896	41.071	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.893	-0.958	41.289	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.808	0.892	36.873	0.053	0.053	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.002	-0.025	36.428	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.945	-0.962	37.376	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.054	-0.027	36.947	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.049	-0.016	32.390	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.002	0.008	33.193	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.023	0.017	34.055	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.075	0.023	36.761	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.689	0.797	34.359	0.070	0.070	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.001	0.005	35.118	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.052	0.046	39.401	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.012	-0.016	41.302	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.892	-0.947	44.485	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.019	0.024	44.567	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.891	-0.947	45.656	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.001	-0.007	43.992	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.802	-0.869	43.268	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.010	-0.005	43.873	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.033	-0.034	39.615	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.938	39.295	0.042	0.042	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.091	-0.041	39.216	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.762	0.863	39.902	0.044	0.044	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.020	0.010	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.036	0.013	35.025	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.067	-0.033	35.402	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.735	-0.830	32.617	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.019	-0.001	29.575	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.886	0.960	30.814	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.833	-0.908	32.138	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.046	-0.034	26.653	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.029	27.401	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.884	0.943	27.936	0.059	0.059	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.049	-0.035	28.261	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.018	0.000	23.904	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.058	0.032	24.258	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.788	0.904	25.876	0.073	0.073	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.045	-0.019	21.064	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.002	0.009	21.943	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.060	-0.019	18.503	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.790	-0.875	18.675	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.031	-0.018	18.699	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.017	-0.013	20.784	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.029	0.023	18.086	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.001	-0.009	22.298	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.043	0.001	25.625	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.009	-0.021	28.478	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.049	0.044	31.822	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.019	-0.041	34.190	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.039	0.024	36.671	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.005	-0.012	38.696	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	TRP	0	0.077	0.080	34.422	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.026	-0.033	38.188	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.044	-0.027	41.106	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.005	0.004	37.069	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.018	-0.012	40.317	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.050	-0.016	42.796	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.042	0.003	45.479	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.001	-0.019	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.001	-0.008	48.973	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.030	0.030	46.479	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.041	-0.033	48.307	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.734	-0.870	43.642	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.033	-0.014	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.070	-0.045	46.403	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.056	0.032	41.336	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.810	-0.900	41.434	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.896	0.953	42.535	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.006	0.013	41.099	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.024	0.002	34.834	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.045	-0.024	38.711	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.847	-0.920	40.372	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.003	-0.001	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.036	0.013	36.780	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.903	-0.956	37.817	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.739	0.851	37.944	0.047	0.047	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.018	-0.008	29.973	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.015	0.016	34.517	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.027	0.010	35.829	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.063	-0.040	31.836	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	-0.010	29.709	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.809	-0.884	31.976	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.083	-0.029	32.317	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.023	0.002	25.980	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.823	-0.897	28.930	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.122	-0.057	30.488	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.932	-0.992	29.068	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.043	0.005	26.662	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.071	-0.031	23.700	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.801	0.887	17.513	0.197	0.197	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.005	0.007	23.727	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.009	-0.016	20.712	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.010	0.000	22.732	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.838	-0.916	22.080	-0.156	-0.156	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.025	-0.003	24.053	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.890	0.942	25.041	0.098	0.098	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.017	-0.024	27.425	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.014	-0.013	30.751	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.690	-0.816	28.731	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.057	-0.034	32.126	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.010	0.010	29.354	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.023	-0.021	29.153	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.847	-0.916	29.218	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.013	-0.031	26.552	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	TRP	0	0.012	-0.014	28.917	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.002	0.005	32.199	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.022	-0.002	26.374	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	HIS	0	0.017	0.010	28.940	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.771	0.874	31.349	0.037	0.037	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.004	-0.001	31.378	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.014	0.005	26.800	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.968	-0.984	31.288	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.017	0.006	34.707	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.067	-0.029	31.682	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.001	-0.004	33.977	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.037	-0.025	29.989	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.770	0.870	29.988	0.054	0.054	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.020	-0.001	26.598	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.050	0.056	26.007	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.019	-0.017	26.773	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.049	0.021	23.613	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.070	-0.032	21.983	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.003	-0.020	18.357	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.006	-0.022	15.918	0.022	0.022	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.732	-0.830	17.546	-0.201	-0.201	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.020	-0.012	17.284	0.022	0.022	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.010	-0.032	20.400	0.023	0.023	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.032	-0.013	22.332	0.019	0.019	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.012	0.017	23.217	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.010	0.025	23.304	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.035	-0.023	25.965	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.027	-0.018	28.330	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.827	-0.886	28.652	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.031	0.002	26.476	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.815	-0.921	22.892	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.014	-0.006	19.627	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.001	0.000	18.308	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.026	-0.003	20.067	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.002	-0.001	21.170	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.030	0.011	15.592	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.029	-0.011	19.748	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.864	-0.900	21.141	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.013	-0.003	22.857	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.882	0.939	19.315	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.882	-0.935	19.461	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.787	0.873	21.951	0.063	0.063	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.035	-0.005	16.097	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.071	-0.059	17.593	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.021	-0.010	14.923	-0.066	-0.066	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.005	0.011	12.764	0.037	0.037	0.000	0.000	0.000	0.000
235	A	235	ASH	0	-0.021	-0.038	14.043	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.046	-0.030	12.378	0.027	0.027	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.851	0.912	15.035	0.137	0.137	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.782	-0.889	18.092	-0.128	-0.128	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.026	0.011	19.787	0.008	0.008	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.802	0.921	23.418	0.075	0.075	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.794	0.898	25.775	0.064	0.064	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.845	0.903	29.186	0.043	0.043	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.018	-0.005	32.156	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.785	-0.871	34.945	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.026	-0.012	37.785	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.806	0.896	40.249	0.031	0.031	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.016	-0.007	35.048	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.043	0.016	37.885	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.736	0.811	31.306	0.046	0.046	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.048	0.026	33.935	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.009	0.021	34.831	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.058	-0.050	35.596	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	HIS	0	0.025	0.017	37.937	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.032	0.008	36.933	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.023	0.021	34.968	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.040	-0.004	29.499	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.023	0.009	30.842	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.797	-0.858	31.633	-0.041	-0.041	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.017	0.000	34.172	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.789	0.857	35.225	0.042	0.042	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.838	0.946	31.518	0.067	0.067	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.057	-0.033	33.793	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.003	-0.012	26.888	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.779	-0.886	28.198	-0.073	-0.073	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.009	0.009	23.526	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.032	-0.018	21.978	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.048	0.033	18.515	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.040	0.003	14.838	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.023	-0.010	16.772	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.058	-0.052	17.368	0.026	0.026	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.049	-0.028	20.443	0.013	0.013	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.830	-0.923	21.827	-0.065	-0.065	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.006	0.007	17.396	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.017	0.014	18.477	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.014	-0.036	13.184	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.839	-0.908	13.513	-0.053	-0.053	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.896	-0.960	13.782	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.026	-0.012	13.645	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.051	0.022	7.446	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.806	0.901	10.570	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.023	0.001	12.431	0.039	0.039	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.033	0.007	10.802	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.936	0.979	9.067	-0.265	-0.265	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.087	-0.047	11.012	0.045	0.045	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.064	-0.030	14.565	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.917	-0.935	12.498	0.048	0.048	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.033	-0.031	10.763	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.079	-0.071	9.546	-0.143	-0.143	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.006	0.019	10.492	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.037	-0.007	9.064	-0.162	-0.162	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.026	0.025	7.984	0.160	0.160	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.052	-0.043	9.658	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.013	0.010	11.202	0.018	0.018	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.786	-0.855	13.925	-0.148	-0.148	0.000	0.000	0.000	0.000
295	A	295	TRP	0	-0.053	-0.033	17.014	0.014	0.014	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.815	-0.915	18.822	-0.106	-0.106	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.814	-0.904	22.275	-0.097	-0.097	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.002	0.006	24.341	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.058	-0.017	27.024	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.092	-0.033	21.506	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.820	-0.922	25.008	-0.092	-0.092	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.822	0.880	21.351	0.104	0.104	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.025	-0.011	19.977	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.040	-0.011	20.055	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.035	-0.011	18.888	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.015	0.020	16.341	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.038	0.030	13.755	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.861	-0.906	13.238	-0.128	-0.128	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.013	-0.007	13.943	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.004	0.010	7.434	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.044	-0.030	9.349	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.797	0.898	10.126	0.121	0.121	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.008	0.008	9.440	0.010	0.010	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.911	0.964	3.759	0.424	0.636	0.001	-0.025	-0.187	0.000
315	A	315	ALA	0	-0.040	0.000	6.265	-0.020	-0.020	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.060	-0.035	8.662	0.074	0.074	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.817	-0.896	3.258	-3.524	-2.003	0.185	-0.891	-0.815	-0.006
318	A	318	PHE	0	-0.049	-0.021	4.663	-0.254	-0.074	-0.001	-0.013	-0.166	0.000
319	A	319	GLU	-1	-0.893	-0.951	2.413	0.204	3.247	2.063	-2.110	-2.995	-0.029
320	A	320	PRO	0	-0.029	-0.010	5.275	-0.739	-0.689	-0.001	-0.003	-0.046	0.000
321	A	321	PRO	0	-0.039	-0.019	8.155	0.052	0.052	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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