FMO DATABASE

FMODB ID: G6VN1

Calculation Name: 4HDJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HDJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HXJ7

Base Structure: X-ray

Registration Date: 2023-06-22

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5340894.695255
FMO2-HF: Nuclear repulsion	5210578.169726
FMO2-HF: Total energy	-130316.525529
FMO2-MP2: Total energy	-130704.569772

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:28:PRO)

Summations of interaction energy for fragment #1(A:28: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.
2.306	4.884	0.05	-1.104	-1.523	0.001

Interaction energy analysis for fragmet #1(A:28:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.002

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	30	ALA	0	-0.030	-0.003	3.612	-1.972	-0.732	0.002	-0.612	-0.629	0.000
4	A	31	GLU	-1	-0.902	-0.955	6.068	-0.799	-0.799	0.000	0.000	0.000	0.000
5	A	32	LEU	0	-0.024	-0.012	7.720	0.139	0.139	0.000	0.000	0.000	0.000
6	A	33	THR	0	0.022	0.015	11.286	0.068	0.068	0.000	0.000	0.000	0.000
7	A	34	ASP	-1	-0.811	-0.900	13.649	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	35	PHE	0	-0.055	-0.019	17.027	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	36	LYS	1	0.823	0.899	20.052	0.245	0.245	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.824	-0.896	23.754	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	38	GLU	-1	-0.812	-0.871	25.160	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	39	VAL	0	-0.049	-0.021	26.318	0.013	0.013	0.000	0.000	0.000	0.000
13	A	40	VAL	0	0.005	0.003	25.545	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	41	LEU	0	-0.006	0.002	23.657	0.009	0.009	0.000	0.000	0.000	0.000
15	A	42	SER	0	-0.005	-0.002	27.326	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	43	LYS	1	0.917	0.946	25.754	0.006	0.006	0.000	0.000	0.000	0.000
17	A	44	GLN	0	-0.037	-0.001	28.962	0.003	0.003	0.000	0.000	0.000	0.000
18	A	45	TRP	0	-0.013	0.012	30.432	0.004	0.004	0.000	0.000	0.000	0.000
19	A	46	SER	0	-0.019	-0.020	27.275	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	47	ARG	1	0.819	0.904	28.538	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	48	SER	0	0.045	0.016	26.189	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	49	VAL	0	-0.052	-0.036	26.855	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	50	GLY	0	0.059	0.025	26.647	0.008	0.008	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.824	-0.913	23.146	0.170	0.170	0.000	0.000	0.000	0.000
25	A	52	GLY	0	0.013	0.000	22.231	0.016	0.016	0.000	0.000	0.000	0.000
26	A	53	GLN	0	-0.040	-0.012	19.169	0.005	0.005	0.000	0.000	0.000	0.000
27	A	54	GLY	0	0.049	0.034	21.069	0.012	0.012	0.000	0.000	0.000	0.000
28	A	55	ASP	-1	-0.970	-0.987	18.547	0.351	0.351	0.000	0.000	0.000	0.000
29	A	56	LEU	0	-0.077	-0.017	19.344	0.021	0.021	0.000	0.000	0.000	0.000
30	A	57	TYR	0	0.000	0.001	17.414	0.027	0.027	0.000	0.000	0.000	0.000
31	A	58	ASN	0	-0.011	-0.012	18.350	0.022	0.022	0.000	0.000	0.000	0.000
32	A	59	LEU	0	-0.024	-0.022	18.250	0.014	0.014	0.000	0.000	0.000	0.000
33	A	60	LEU	0	-0.042	0.000	22.114	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	61	GLU	-1	-0.843	-0.928	23.953	0.085	0.085	0.000	0.000	0.000	0.000
35	A	62	PRO	0	-0.046	-0.025	25.362	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	63	ALA	0	0.035	0.030	28.582	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	64	VAL	0	-0.031	-0.034	31.899	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	65	ASP	-1	-0.847	-0.921	34.684	0.029	0.029	0.000	0.000	0.000	0.000
39	A	66	GLY	0	0.032	0.011	38.465	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	67	SER	0	-0.028	0.005	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	68	THR	0	-0.013	-0.011	37.132	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	69	ILE	0	-0.004	0.001	29.560	0.000	0.000	0.000	0.000	0.000	0.000
43	A	70	TYR	0	-0.044	-0.063	33.128	0.001	0.001	0.000	0.000	0.000	0.000
44	A	71	ALA	0	-0.011	-0.007	28.493	0.003	0.003	0.000	0.000	0.000	0.000
45	A	72	ALA	0	0.008	-0.010	28.583	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.010	-0.008	26.128	0.004	0.004	0.000	0.000	0.000	0.000
47	A	74	ALA	0	0.075	0.048	24.292	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	75	GLU	-1	-0.878	-0.933	26.298	0.108	0.108	0.000	0.000	0.000	0.000
49	A	76	GLY	0	-0.024	-0.017	28.623	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	77	ARG	1	0.695	0.822	30.363	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	78	VAL	0	0.003	0.003	30.678	0.005	0.005	0.000	0.000	0.000	0.000
52	A	79	MET	0	-0.066	-0.038	32.452	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	80	ALA	0	0.047	0.046	33.965	0.001	0.001	0.000	0.000	0.000	0.000
54	A	81	ILE	0	-0.042	-0.026	31.781	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	82	GLN	0	0.034	0.012	35.938	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	83	ARG	1	0.797	0.889	34.015	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.810	-0.875	34.612	0.005	0.005	0.000	0.000	0.000	0.000
58	A	85	THR	0	-0.036	-0.062	36.405	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.065	0.030	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	87	ASP	-1	-0.914	-0.923	35.024	0.022	0.022	0.000	0.000	0.000	0.000
61	A	88	VAL	0	-0.049	-0.035	34.847	0.002	0.002	0.000	0.000	0.000	0.000
62	A	89	LEU	0	0.021	0.017	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	90	TRP	0	-0.055	-0.027	36.881	0.002	0.002	0.000	0.000	0.000	0.000
64	A	91	LYS	1	0.947	0.963	33.905	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	92	LYS	1	0.865	0.923	36.203	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.741	-0.831	34.647	0.080	0.080	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.013	-0.013	34.347	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	95	GLU	-1	-0.963	-0.974	33.952	0.080	0.080	0.000	0.000	0.000	0.000
69	A	96	ARG	1	0.809	0.893	33.087	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	97	PRO	0	0.056	0.018	28.169	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	98	VAL	0	-0.038	0.004	28.730	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	99	SER	0	0.023	-0.019	26.470	0.010	0.010	0.000	0.000	0.000	0.000
73	A	100	GLY	0	0.021	0.024	26.774	0.009	0.009	0.000	0.000	0.000	0.000
74	A	101	GLY	0	-0.011	-0.010	28.496	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	102	VAL	0	-0.006	0.004	28.067	0.009	0.009	0.000	0.000	0.000	0.000
76	A	103	GLY	0	0.037	0.023	31.239	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	104	VAL	0	-0.042	-0.043	34.426	0.000	0.000	0.000	0.000	0.000	0.000
78	A	105	GLY	0	0.085	0.054	37.265	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	106	TYR	0	-0.044	-0.026	40.719	0.001	0.001	0.000	0.000	0.000	0.000
80	A	107	GLY	0	0.055	0.035	43.766	0.000	0.000	0.000	0.000	0.000	0.000
81	A	108	LEU	0	-0.084	-0.041	41.005	0.002	0.002	0.000	0.000	0.000	0.000
82	A	109	VAL	0	0.023	0.009	35.576	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	110	LEU	0	-0.046	-0.016	36.076	0.001	0.001	0.000	0.000	0.000	0.000
84	A	111	VAL	0	0.021	0.006	32.040	0.003	0.003	0.000	0.000	0.000	0.000
85	A	112	GLY	0	0.019	0.004	32.033	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	113	THR	0	0.011	0.007	31.108	0.007	0.007	0.000	0.000	0.000	0.000
87	A	114	LEU	0	0.067	0.034	26.077	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	115	ARG	1	0.898	0.943	30.499	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	116	GLY	0	0.058	0.031	33.809	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	117	ASP	-1	-0.928	-0.955	35.628	0.086	0.086	0.000	0.000	0.000	0.000
91	A	118	VAL	0	0.045	0.028	35.417	0.005	0.005	0.000	0.000	0.000	0.000
92	A	119	ILE	0	-0.057	-0.039	35.346	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	120	ALA	0	0.051	0.035	37.763	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	LEU	0	-0.060	-0.040	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	122	ASP	-1	-0.802	-0.884	40.884	0.037	0.037	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.876	-0.901	40.358	0.035	0.035	0.000	0.000	0.000	0.000
97	A	124	ALA	0	0.089	0.061	41.300	0.000	0.000	0.000	0.000	0.000	0.000
98	A	125	THR	0	-0.100	-0.086	43.749	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	GLY	0	0.066	0.033	40.518	0.001	0.001	0.000	0.000	0.000	0.000
100	A	127	LYS	1	0.819	0.904	41.155	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.910	0.942	40.478	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.881	0.963	42.717	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	130	TRP	0	0.015	0.020	40.994	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	THR	0	-0.071	-0.052	39.696	0.004	0.004	0.000	0.000	0.000	0.000
105	A	132	LYS	1	0.933	1.002	40.891	-0.067	-0.067	0.000	0.000	0.000	0.000
106	A	133	ARG	1	0.883	0.952	38.100	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	134	VAL	0	0.027	0.017	37.455	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	135	ASN	0	-0.016	-0.027	38.540	0.003	0.003	0.000	0.000	0.000	0.000
109	A	136	SER	0	-0.041	-0.029	33.868	0.005	0.005	0.000	0.000	0.000	0.000
110	A	137	GLU	-1	-0.842	-0.902	30.197	0.146	0.146	0.000	0.000	0.000	0.000
111	A	138	VAL	0	-0.013	-0.008	31.373	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	139	LEU	0	-0.040	-0.001	25.558	0.006	0.006	0.000	0.000	0.000	0.000
113	A	140	SER	0	0.013	0.009	26.553	0.006	0.006	0.000	0.000	0.000	0.000
114	A	141	ALA	0	0.001	-0.002	28.909	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	142	PRO	0	-0.026	-0.013	31.368	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	143	ALA	0	0.041	0.034	35.066	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	144	THR	0	-0.007	-0.028	37.061	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	ASN	0	0.056	0.025	40.708	0.000	0.000	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.007	0.011	43.875	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	147	ASP	-1	-0.854	-0.892	46.083	0.035	0.035	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.052	-0.026	43.331	0.002	0.002	0.000	0.000	0.000	0.000
122	A	149	VAL	0	-0.002	0.001	39.163	0.000	0.000	0.000	0.000	0.000	0.000
123	A	150	VAL	0	-0.026	-0.013	38.002	0.000	0.000	0.000	0.000	0.000	0.000
124	A	151	VAL	0	-0.018	-0.015	34.758	0.003	0.003	0.000	0.000	0.000	0.000
125	A	152	GLN	0	0.039	0.012	30.692	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	153	THR	0	-0.067	-0.061	32.842	0.003	0.003	0.000	0.000	0.000	0.000
127	A	154	GLN	0	0.026	0.006	27.789	0.015	0.015	0.000	0.000	0.000	0.000
128	A	155	ASP	-1	-0.783	-0.847	29.748	0.114	0.114	0.000	0.000	0.000	0.000
129	A	156	ASP	-1	-0.712	-0.843	31.178	0.102	0.102	0.000	0.000	0.000	0.000
130	A	157	LYS	1	0.807	0.929	33.658	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	158	LEU	0	-0.013	0.003	35.256	0.003	0.003	0.000	0.000	0.000	0.000
132	A	159	ILE	0	-0.017	-0.025	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	160	GLY	0	0.051	0.040	40.315	0.001	0.001	0.000	0.000	0.000	0.000
134	A	161	LEU	0	-0.051	-0.038	40.471	0.000	0.000	0.000	0.000	0.000	0.000
135	A	162	ASP	-1	-0.732	-0.843	44.057	0.039	0.039	0.000	0.000	0.000	0.000
136	A	163	ALA	0	0.050	0.032	44.902	0.002	0.002	0.000	0.000	0.000	0.000
137	A	164	ALA	0	-0.033	-0.017	45.944	0.000	0.000	0.000	0.000	0.000	0.000
138	A	165	SER	0	-0.065	-0.066	48.265	0.001	0.001	0.000	0.000	0.000	0.000
139	A	166	GLY	0	0.035	0.007	44.554	0.002	0.002	0.000	0.000	0.000	0.000
140	A	167	ASP	-1	-0.871	-0.949	44.739	0.054	0.054	0.000	0.000	0.000	0.000
141	A	168	GLN	0	-0.080	-0.046	43.132	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	169	ARG	1	0.742	0.842	46.390	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	170	TRP	0	-0.049	-0.017	40.983	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	171	ILE	0	-0.022	-0.021	41.601	0.003	0.003	0.000	0.000	0.000	0.000
145	A	172	TYR	0	-0.039	-0.035	38.092	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	173	GLU	-1	-0.854	-0.954	39.759	0.082	0.082	0.000	0.000	0.000	0.000
147	A	174	SER	0	-0.037	-0.024	39.258	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	175	THR	0	-0.039	-0.007	34.316	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	176	VAL	0	-0.011	0.007	35.115	0.001	0.001	0.000	0.000	0.000	0.000
150	A	177	PRO	0	-0.035	-0.021	33.850	0.002	0.002	0.000	0.000	0.000	0.000
151	A	178	VAL	0	0.042	-0.013	29.162	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	179	LEU	0	0.007	-0.003	30.169	0.005	0.005	0.000	0.000	0.000	0.000
153	A	180	THR	0	-0.003	0.017	25.941	0.003	0.003	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.035	-0.007	24.695	0.016	0.016	0.000	0.000	0.000	0.000
155	A	182	ARG	1	0.823	0.893	22.894	-0.245	-0.245	0.000	0.000	0.000	0.000
156	A	183	GLY	0	0.014	0.003	25.252	0.008	0.008	0.000	0.000	0.000	0.000
157	A	184	THR	0	-0.024	-0.045	22.872	0.004	0.004	0.000	0.000	0.000	0.000
158	A	185	GLY	0	0.010	0.034	26.086	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	186	ALA	0	0.015	0.008	28.213	0.001	0.001	0.000	0.000	0.000	0.000
160	A	187	PRO	0	-0.033	-0.005	30.673	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	188	LEU	0	-0.007	-0.015	31.717	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	189	ILE	0	-0.036	-0.020	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	190	ALA	0	0.025	0.019	39.215	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	191	GLY	0	0.019	0.002	40.667	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	192	ASN	0	-0.043	-0.006	44.458	0.002	0.002	0.000	0.000	0.000	0.000
166	A	193	MET	0	-0.002	0.006	42.075	0.001	0.001	0.000	0.000	0.000	0.000
167	A	194	ALA	0	0.001	-0.001	39.185	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	LEU	0	0.016	0.006	35.973	0.001	0.001	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.023	0.009	33.618	0.003	0.003	0.000	0.000	0.000	0.000
170	A	197	GLY	0	0.023	0.012	30.322	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	198	LEU	0	-0.045	0.004	30.198	0.008	0.008	0.000	0.000	0.000	0.000
172	A	199	ALA	0	0.074	0.017	27.427	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	200	SER	0	-0.038	-0.024	28.014	0.001	0.001	0.000	0.000	0.000	0.000
174	A	201	GLY	0	-0.031	-0.031	29.061	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	202	LYS	1	0.780	0.887	29.967	-0.070	-0.070	0.000	0.000	0.000	0.000
176	A	203	VAL	0	0.019	0.003	31.459	0.005	0.005	0.000	0.000	0.000	0.000
177	A	204	VAL	0	-0.005	-0.009	34.036	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	205	ALA	0	0.035	0.036	37.229	0.001	0.001	0.000	0.000	0.000	0.000
179	A	206	VAL	0	0.008	-0.003	40.063	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	207	ASP	-1	-0.808	-0.922	42.564	0.033	0.033	0.000	0.000	0.000	0.000
181	A	208	VAL	0	-0.017	-0.005	42.736	0.002	0.002	0.000	0.000	0.000	0.000
182	A	209	GLN	0	-0.017	-0.019	44.785	0.001	0.001	0.000	0.000	0.000	0.000
183	A	210	ARG	1	0.874	0.937	47.599	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	211	GLY	0	0.045	0.026	44.208	0.001	0.001	0.000	0.000	0.000	0.000
185	A	212	LEU	0	-0.031	-0.026	44.359	0.001	0.001	0.000	0.000	0.000	0.000
186	A	213	PRO	0	0.010	0.009	42.665	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	214	ILE	0	-0.049	-0.019	43.435	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	215	TRP	0	-0.035	-0.017	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	216	GLU	-1	-0.797	-0.864	38.850	0.055	0.055	0.000	0.000	0.000	0.000
190	A	217	GLN	0	-0.015	-0.003	35.047	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	218	ARG	1	0.783	0.874	29.534	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	219	VAL	0	0.029	0.019	28.486	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	220	ALA	0	0.031	0.039	27.165	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	221	ILE	0	0.042	0.028	24.475	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	222	PRO	0	-0.048	-0.020	28.121	0.008	0.008	0.000	0.000	0.000	0.000
196	A	223	GLN	0	0.067	0.047	24.321	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	224	GLY	0	0.011	0.002	27.978	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	225	ARG	1	0.936	0.956	29.043	-0.100	-0.100	0.000	0.000	0.000	0.000
199	A	226	SER	0	-0.042	-0.022	24.412	0.000	0.000	0.000	0.000	0.000	0.000
200	A	227	GLU	-1	-0.787	-0.890	20.807	0.246	0.246	0.000	0.000	0.000	0.000
201	A	228	LEU	0	-0.069	-0.038	24.455	0.002	0.002	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.839	-0.887	22.587	0.231	0.231	0.000	0.000	0.000	0.000
203	A	230	ARG	1	0.746	0.847	19.792	-0.231	-0.231	0.000	0.000	0.000	0.000
204	A	231	VAL	0	0.010	-0.009	21.511	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	232	VAL	0	-0.029	-0.007	19.439	0.040	0.040	0.000	0.000	0.000	0.000
206	A	233	ASP	-1	-0.800	-0.882	20.104	0.250	0.250	0.000	0.000	0.000	0.000
207	A	234	ILE	0	-0.058	-0.028	20.996	0.003	0.003	0.000	0.000	0.000	0.000
208	A	235	ASP	-1	-0.734	-0.856	23.183	0.114	0.114	0.000	0.000	0.000	0.000
209	A	236	GLY	0	0.017	0.002	24.352	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	237	GLY	0	-0.013	-0.016	24.453	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	238	LEU	0	-0.071	-0.035	25.155	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	239	LEU	0	-0.017	0.004	28.633	0.001	0.001	0.000	0.000	0.000	0.000
213	A	240	LEU	0	-0.013	-0.002	30.407	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	241	SER	0	-0.047	-0.052	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	242	GLY	0	0.010	0.003	35.757	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	243	ASP	-1	-0.860	-0.943	39.413	0.015	0.015	0.000	0.000	0.000	0.000
217	A	244	THR	0	-0.038	-0.005	34.199	0.001	0.001	0.000	0.000	0.000	0.000
218	A	245	LEU	0	0.009	0.001	32.889	0.002	0.002	0.000	0.000	0.000	0.000
219	A	246	TYR	0	-0.040	-0.049	29.173	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	247	VAL	0	-0.024	-0.020	28.020	0.007	0.007	0.000	0.000	0.000	0.000
221	A	248	VAL	0	-0.009	-0.013	23.518	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	249	SER	0	0.049	0.003	21.527	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	250	TYR	0	0.002	-0.006	21.703	0.015	0.015	0.000	0.000	0.000	0.000
224	A	251	GLN	0	0.025	0.045	18.199	0.001	0.001	0.000	0.000	0.000	0.000
225	A	252	GLY	0	-0.001	-0.017	21.628	0.002	0.002	0.000	0.000	0.000	0.000
226	A	253	ARG	1	0.759	0.869	22.366	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	254	ALA	0	0.001	0.015	24.391	0.009	0.009	0.000	0.000	0.000	0.000
228	A	255	ALA	0	-0.020	-0.018	26.410	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	256	ALA	0	0.040	0.030	30.017	0.002	0.002	0.000	0.000	0.000	0.000
230	A	257	LEU	0	-0.039	-0.017	32.814	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	258	ASP	-1	-0.742	-0.842	35.989	0.014	0.014	0.000	0.000	0.000	0.000
232	A	259	VAL	0	0.033	0.020	38.456	0.004	0.004	0.000	0.000	0.000	0.000
233	A	260	ASN	0	-0.033	-0.010	39.781	0.004	0.004	0.000	0.000	0.000	0.000
234	A	261	SER	0	-0.089	-0.069	42.157	0.000	0.000	0.000	0.000	0.000	0.000
235	A	262	GLY	0	0.058	0.033	38.608	0.001	0.001	0.000	0.000	0.000	0.000
236	A	263	ARG	1	0.810	0.897	38.441	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	264	LEU	0	0.006	0.006	33.344	0.000	0.000	0.000	0.000	0.000	0.000
238	A	265	LEU	0	-0.016	0.002	35.767	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	266	TRP	0	0.003	-0.005	28.130	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	267	GLN	0	-0.015	-0.024	30.429	0.010	0.010	0.000	0.000	0.000	0.000
241	A	268	ARG	1	0.860	0.939	23.335	0.042	0.042	0.000	0.000	0.000	0.000
242	A	269	GLU	-1	-0.855	-0.932	25.895	0.019	0.019	0.000	0.000	0.000	0.000
243	A	270	ALA	0	-0.043	-0.021	22.224	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	271	SER	0	-0.020	0.008	20.824	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	272	SER	0	-0.073	-0.072	18.998	0.010	0.010	0.000	0.000	0.000	0.000
246	A	273	TYR	0	-0.045	-0.035	18.296	0.009	0.009	0.000	0.000	0.000	0.000
247	A	274	VAL	0	-0.012	0.011	15.749	0.021	0.021	0.000	0.000	0.000	0.000
248	A	275	GLY	0	0.026	0.003	18.910	0.012	0.012	0.000	0.000	0.000	0.000
249	A	276	VAL	0	-0.015	-0.009	22.284	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	277	ALA	0	-0.006	0.012	24.991	0.009	0.009	0.000	0.000	0.000	0.000
251	A	278	GLU	-1	-0.772	-0.842	27.244	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	279	GLY	0	0.017	-0.003	30.267	0.000	0.000	0.000	0.000	0.000	0.000
253	A	280	PHE	0	-0.032	-0.031	30.857	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	281	GLY	0	0.008	0.021	34.215	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	282	ASN	0	-0.045	-0.018	29.884	0.003	0.003	0.000	0.000	0.000	0.000
256	A	283	ILE	0	0.001	-0.001	27.538	0.006	0.006	0.000	0.000	0.000	0.000
257	A	284	TYR	0	-0.038	-0.026	24.199	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	285	VAL	0	0.003	0.001	21.389	0.017	0.017	0.000	0.000	0.000	0.000
259	A	286	SER	0	0.025	-0.002	16.901	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	287	GLN	0	0.021	0.005	14.626	0.059	0.059	0.000	0.000	0.000	0.000
261	A	288	ALA	0	0.065	0.032	12.254	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	289	SER	0	-0.056	-0.039	9.505	0.030	0.030	0.000	0.000	0.000	0.000
263	A	290	GLY	0	0.002	0.001	10.467	-0.137	-0.137	0.000	0.000	0.000	0.000
264	A	291	SER	0	-0.027	0.002	11.372	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	292	VAL	0	-0.011	-0.021	14.726	0.055	0.055	0.000	0.000	0.000	0.000
266	A	293	GLU	-1	-0.728	-0.831	18.003	-0.106	-0.106	0.000	0.000	0.000	0.000
267	A	294	GLY	0	0.024	0.014	21.338	0.018	0.018	0.000	0.000	0.000	0.000
268	A	295	LEU	0	-0.025	-0.005	24.840	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	296	ASP	-1	-0.697	-0.831	27.761	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	297	SER	0	0.014	-0.011	30.972	0.004	0.004	0.000	0.000	0.000	0.000
271	A	298	ARG	1	0.790	0.888	33.116	0.018	0.018	0.000	0.000	0.000	0.000
272	A	299	GLY	0	0.015	0.023	29.042	0.003	0.003	0.000	0.000	0.000	0.000
273	A	300	ALA	0	-0.037	-0.008	29.022	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	301	SER	0	-0.099	-0.072	29.447	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	302	SER	0	-0.033	-0.054	23.850	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	303	LEU	0	-0.055	-0.019	26.735	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	304	TRP	0	-0.042	-0.012	21.010	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	305	ASN	0	0.003	-0.014	17.219	0.030	0.030	0.000	0.000	0.000	0.000
279	A	306	ASN	0	-0.031	-0.012	16.800	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	307	ASP	-1	-0.801	-0.896	13.410	-0.316	-0.316	0.000	0.000	0.000	0.000
281	A	308	ALA	0	-0.035	-0.016	12.150	-0.130	-0.130	0.000	0.000	0.000	0.000
282	A	309	LEU	0	-0.004	-0.001	10.730	-0.142	-0.142	0.000	0.000	0.000	0.000
283	A	310	ALA	0	-0.001	-0.004	8.230	-0.060	-0.060	0.000	0.000	0.000	0.000
284	A	311	ARG	1	0.827	0.902	2.705	4.347	5.685	0.048	-0.492	-0.894	0.001
285	A	312	ARG	1	0.692	0.806	5.838	1.104	1.104	0.000	0.000	0.000	0.000
286	A	313	GLN	0	-0.004	-0.004	6.364	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	314	LEU	0	-0.028	0.003	10.411	0.003	0.003	0.000	0.000	0.000	0.000
288	A	315	SER	0	0.040	0.023	13.688	0.042	0.042	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.028	0.031	16.975	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	317	PRO	0	-0.010	0.017	20.266	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	318	ALA	0	0.008	0.006	21.946	0.015	0.015	0.000	0.000	0.000	0.000
292	A	319	VAL	0	0.006	-0.001	24.840	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	320	PHE	0	0.005	0.005	26.763	0.008	0.008	0.000	0.000	0.000	0.000
294	A	321	SER	0	0.024	0.004	28.806	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	322	SER	0	-0.002	-0.006	29.622	0.003	0.003	0.000	0.000	0.000	0.000
296	A	323	ASN	0	-0.033	-0.023	25.509	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	324	VAL	0	0.046	0.036	22.101	0.014	0.014	0.000	0.000	0.000	0.000
298	A	325	VAL	0	-0.044	-0.025	21.407	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	326	VAL	0	0.033	0.017	16.900	0.017	0.017	0.000	0.000	0.000	0.000
300	A	327	GLY	0	0.048	0.012	16.407	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	328	ASP	-1	-0.717	-0.846	11.103	-0.260	-0.260	0.000	0.000	0.000	0.000
302	A	329	LEU	0	0.032	0.010	5.392	0.037	0.037	0.000	0.000	0.000	0.000
303	A	330	GLU	-1	-0.818	-0.874	7.388	-0.545	-0.545	0.000	0.000	0.000	0.000
304	A	331	GLY	0	0.054	0.021	10.836	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	332	TYR	0	-0.086	-0.053	11.952	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	333	VAL	0	0.001	-0.002	15.366	0.029	0.029	0.000	0.000	0.000	0.000
307	A	334	HIS	0	-0.021	-0.027	13.341	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	335	LEU	0	-0.007	-0.002	18.601	0.021	0.021	0.000	0.000	0.000	0.000
309	A	336	LEU	0	0.023	0.001	18.343	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	337	SER	0	-0.018	-0.033	22.571	0.025	0.025	0.000	0.000	0.000	0.000
311	A	338	GLN	0	0.017	0.004	25.678	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	339	VAL	0	-0.008	0.021	27.768	0.005	0.005	0.000	0.000	0.000	0.000
313	A	340	ASP	-1	-0.788	-0.862	25.951	-0.126	-0.126	0.000	0.000	0.000	0.000
314	A	341	GLY	0	0.031	0.017	22.671	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	342	ARG	1	0.730	0.806	21.166	0.119	0.119	0.000	0.000	0.000	0.000
316	A	343	PHE	0	0.001	-0.012	14.758	0.020	0.020	0.000	0.000	0.000	0.000
317	A	344	VAL	0	0.025	0.016	20.818	0.003	0.003	0.000	0.000	0.000	0.000
318	A	345	GLY	0	0.042	0.014	22.340	0.013	0.013	0.000	0.000	0.000	0.000
319	A	346	ARG	1	0.787	0.896	15.501	0.329	0.329	0.000	0.000	0.000	0.000
320	A	347	GLU	-1	-0.781	-0.850	19.285	-0.051	-0.051	0.000	0.000	0.000	0.000
321	A	348	ARG	1	0.779	0.880	12.170	0.045	0.045	0.000	0.000	0.000	0.000
322	A	349	VAL	0	0.030	0.037	18.239	0.015	0.015	0.000	0.000	0.000	0.000
323	A	350	ASP	-1	-0.832	-0.940	17.752	0.126	0.126	0.000	0.000	0.000	0.000
324	A	351	SER	0	-0.039	-0.006	14.781	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	352	ASP	-1	-0.837	-0.898	13.096	0.224	0.224	0.000	0.000	0.000	0.000
326	A	353	GLY	0	-0.004	0.019	13.256	0.081	0.081	0.000	0.000	0.000	0.000
327	A	354	VAL	0	-0.066	-0.042	13.841	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	355	ARG	1	0.853	0.914	14.220	-0.360	-0.360	0.000	0.000	0.000	0.000
329	A	356	VAL	0	-0.010	0.005	16.590	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	357	ARG	1	0.876	0.943	20.161	-0.055	-0.055	0.000	0.000	0.000	0.000
331	A	358	PRO	0	-0.035	-0.027	20.760	0.001	0.001	0.000	0.000	0.000	0.000
332	A	359	LEU	0	0.023	0.020	23.625	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	360	VAL	0	-0.036	-0.026	27.044	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	361	VAL	0	-0.003	-0.006	29.423	0.004	0.004	0.000	0.000	0.000	0.000
335	A	362	GLY	0	0.021	0.014	33.187	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	363	SER	0	-0.012	-0.024	33.212	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	364	TRP	0	-0.002	0.006	32.076	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	365	MET	0	-0.002	0.012	24.011	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	366	TYR	0	-0.011	-0.012	27.518	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	367	VAL	0	-0.009	-0.009	20.880	0.001	0.001	0.000	0.000	0.000	0.000
341	A	368	PHE	0	0.000	-0.011	22.545	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	369	GLY	0	0.027	0.016	18.904	0.005	0.005	0.000	0.000	0.000	0.000
343	A	370	ASN	0	0.005	-0.031	14.162	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	371	GLY	0	0.075	0.051	18.108	0.011	0.011	0.000	0.000	0.000	0.000
345	A	372	GLY	0	0.008	0.008	20.056	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	373	LYS	1	0.766	0.880	20.475	-0.080	-0.080	0.000	0.000	0.000	0.000
347	A	374	LEU	0	-0.007	0.008	23.122	0.002	0.002	0.000	0.000	0.000	0.000
348	A	375	VAL	0	-0.030	-0.033	23.904	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	376	ALA	0	0.016	0.023	26.474	0.001	0.001	0.000	0.000	0.000	0.000
350	A	377	TYR	0	-0.058	-0.073	23.305	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	378	THR	0	0.040	0.044	28.886	0.003	0.003	0.000	0.000	0.000	0.000
352	A	379	ILE	0	0.016	0.012	29.089	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	380	ARG	1	0.857	0.943	28.422	0.089	0.089	0.000	0.000	0.000	0.000
354	A	381	PRO	0	-0.040	-0.031	32.353	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	382	GLY	0	-0.019	-0.031	33.797	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:PRO)