FMO DATABASE

FMODB ID: GNK91

Calculation Name: 5IG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IG8

Chain ID: A

ChEMBL ID:

UniProt ID: B2G3C9

Base Structure: X-ray

Registration Date: 2023-06-20

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4415234.643885
FMO2-HF: Nuclear repulsion	4294461.16058
FMO2-HF: Total energy	-120773.483305
FMO2-MP2: Total energy	-121129.675144

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:5:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-6.705	1.745	4.567	-4.877	-8.139	-0.022

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.032

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	7	VAL	0	-0.009	0.008	3.841	-3.616	-0.333	-0.036	-1.618	-1.629	-0.003
4	A	8	VAL	0	0.015	0.019	4.927	-0.159	-0.079	-0.001	-0.005	-0.073	0.000
5	A	9	LEU	0	-0.008	0.003	7.678	0.040	0.040	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.028	-0.021	9.922	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.007	0.007	13.521	0.016	0.016	0.000	0.000	0.000	0.000
8	A	12	THR	0	0.018	-0.019	16.101	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	13	HIS	0	0.039	0.023	19.535	0.003	0.003	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.012	-0.053	23.052	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.031	-0.005	24.402	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.835	-0.884	22.292	0.049	0.049	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.031	0.001	23.617	0.011	0.011	0.000	0.000	0.000	0.000
14	A	18	PHE	0	0.027	0.026	23.182	0.001	0.001	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.001	-0.010	22.262	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.009	-0.002	16.630	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.883	-0.946	18.594	0.082	0.082	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.841	0.900	19.937	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.004	-0.007	15.140	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.019	-0.005	15.178	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.773	-0.873	15.668	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.058	-0.035	17.302	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.010	-0.012	10.725	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.918	-0.951	13.009	0.045	0.045	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.761	0.873	14.323	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.719	0.857	13.103	0.104	0.104	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.029	-0.004	12.256	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.037	-0.013	7.965	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.028	0.006	8.350	0.046	0.046	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.026	0.022	8.825	0.101	0.101	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.001	-0.014	10.222	0.073	0.073	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.809	0.885	11.901	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	37	LEU	0	0.004	-0.008	14.420	0.036	0.036	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.771	-0.817	16.278	0.125	0.125	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.018	-0.006	18.073	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.803	-0.871	20.405	0.105	0.105	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.847	0.900	22.255	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.048	0.016	20.402	0.010	0.010	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.002	-0.019	22.659	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.051	-0.029	24.327	0.004	0.004	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.875	-0.928	24.251	0.120	0.120	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.043	-0.022	18.288	0.023	0.023	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.025	-0.011	19.514	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.032	0.007	15.063	0.043	0.043	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.053	-0.025	16.459	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	50	ALA	0	0.052	0.035	15.695	0.041	0.041	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.042	-0.019	16.861	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	52	PHE	0	0.033	0.012	17.183	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.006	-0.001	19.211	0.004	0.004	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.021	0.008	19.348	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.903	0.946	16.429	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.820	0.881	8.224	0.035	0.035	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.040	-0.007	13.184	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.013	0.025	9.958	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.036	0.008	10.831	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	60	GLN	0	-0.051	-0.024	11.071	0.091	0.091	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.039	0.021	12.426	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.039	-0.037	14.370	0.053	0.053	0.000	0.000	0.000	0.000
59	A	63	TYR	0	-0.023	-0.030	16.802	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.017	0.014	18.255	0.013	0.013	0.000	0.000	0.000	0.000
61	A	65	HIS	0	-0.029	-0.016	20.092	0.010	0.010	0.000	0.000	0.000	0.000
62	A	66	GLN	0	0.015	0.027	14.898	0.053	0.053	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.019	-0.016	13.713	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.051	-0.014	8.562	0.097	0.097	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.845	-0.930	7.452	1.051	1.051	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.034	0.010	7.296	0.486	0.486	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.840	-0.903	4.307	-0.350	-0.192	-0.001	-0.042	-0.116	0.000
68	A	72	GLN	0	-0.029	-0.009	2.557	-2.936	-1.208	2.965	-1.688	-3.004	-0.011
69	A	73	VAL	0	0.001	0.009	3.307	1.204	2.617	0.636	-0.825	-1.225	-0.005
70	A	74	GLN	0	-0.008	0.008	2.497	-3.092	-1.350	0.929	-0.786	-1.884	-0.003
71	A	75	SER	0	-0.018	-0.036	3.284	-0.019	0.027	0.075	0.087	-0.208	0.000
72	A	76	VAL	0	0.007	0.007	7.083	0.201	0.201	0.000	0.000	0.000	0.000
73	A	77	TRP	0	0.035	0.015	10.285	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.011	-0.019	13.596	0.030	0.030	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.760	0.883	16.790	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.739	0.815	19.328	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.005	0.015	17.376	0.014	0.014	0.000	0.000	0.000	0.000
78	A	82	TRP	0	-0.003	-0.015	21.016	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.008	0.016	23.653	0.007	0.007	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.008	-0.011	24.464	0.001	0.001	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.870	-0.907	26.403	0.080	0.080	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.011	-0.014	28.741	0.003	0.003	0.000	0.000	0.000	0.000
83	A	87	THR	0	0.023	0.005	31.716	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.006	0.010	34.132	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.979	-0.987	37.815	0.037	0.037	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.012	0.009	34.204	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.816	-0.918	38.487	0.041	0.041	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.004	-0.006	38.289	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	GLN	0	-0.027	-0.014	35.941	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.032	0.010	35.653	0.002	0.002	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.856	0.925	33.840	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.812	-0.877	32.779	0.043	0.043	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.010	-0.003	31.700	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	CYS	0	0.010	0.014	29.047	0.006	0.006	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.013	0.011	28.120	0.008	0.008	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.839	0.893	27.240	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.838	-0.920	26.085	0.058	0.058	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.021	-0.008	23.865	0.014	0.014	0.000	0.000	0.000	0.000
99	A	103	GLN	0	-0.019	-0.037	22.473	0.008	0.008	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.025	-0.016	22.000	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.032	-0.030	19.194	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.024	-0.005	18.029	0.019	0.019	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.011	-0.004	17.084	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.012	0.008	17.105	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.033	0.004	10.816	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	TRP	0	0.044	0.013	12.531	0.022	0.022	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.823	-0.905	12.764	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.095	-0.059	10.982	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.023	0.012	7.528	0.013	0.013	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.799	0.900	9.205	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.038	-0.016	6.140	0.074	0.074	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.009	0.019	6.351	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.780	0.876	6.825	0.556	0.556	0.000	0.000	0.000	0.000
114	A	118	TRP	0	-0.027	-0.024	9.364	0.078	0.078	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.048	-0.005	12.076	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.671	-0.852	14.655	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.024	-0.013	15.205	0.009	0.009	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.059	0.030	16.663	0.002	0.002	0.000	0.000	0.000	0.000
119	A	123	ALA	0	0.002	0.007	19.082	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	GLN	0	-0.053	-0.042	20.182	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	ILE	0	0.036	0.025	18.778	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.827	-0.900	22.824	0.026	0.026	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.819	0.913	25.165	0.035	0.035	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.003	0.003	25.496	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.851	0.917	24.571	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.003	0.007	28.797	0.002	0.002	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.899	0.934	32.003	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	132	LEU	0	0.021	0.015	34.422	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.040	-0.009	30.177	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.001	-0.004	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.038	0.016	33.236	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.856	0.931	32.425	0.020	0.020	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.026	-0.009	30.257	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.026	0.005	34.699	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.014	-0.016	35.822	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.870	-0.918	36.615	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.079	-0.030	32.997	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.014	0.010	36.477	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.045	-0.018	33.958	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.020	0.015	38.642	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	ILE	0	0.004	0.002	38.733	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.001	0.005	41.083	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	PRO	0	0.007	0.012	43.548	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.008	-0.022	41.267	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.010	0.026	44.533	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.005	-0.009	41.149	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	THR	0	-0.016	-0.014	44.057	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	ASN	0	-0.016	-0.011	46.285	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	ASN	0	0.030	0.036	48.044	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	PRO	0	0.072	0.017	51.533	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.810	-0.886	53.218	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.012	0.001	51.209	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	ALA	0	-0.018	-0.010	50.442	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.815	0.874	51.882	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.876	-0.918	54.876	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.010	0.017	47.499	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	PHE	0	-0.028	-0.030	50.650	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.076	-0.039	54.326	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.035	-0.032	52.239	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	VAL	0	-0.028	-0.010	50.569	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.030	-0.008	53.008	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	GLY	0	-0.011	-0.008	55.471	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.818	0.915	48.808	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	MET	0	0.044	0.018	51.465	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.020	0.016	48.630	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.009	0.000	45.350	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.880	0.919	45.047	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.038	-0.016	39.325	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.011	0.005	38.450	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.021	0.006	32.126	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.009	0.007	35.181	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.039	0.009	31.689	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.027	-0.002	33.969	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	ARG	1	0.872	0.909	31.685	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	179	SER	0	0.015	0.016	35.658	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.026	-0.010	33.658	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.868	-0.923	37.869	0.021	0.021	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.031	-0.010	32.457	0.003	0.003	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.035	0.003	31.176	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.821	-0.898	26.710	0.047	0.047	0.000	0.000	0.000	0.000
181	A	185	PHE	0	-0.044	-0.017	26.911	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.003	0.012	28.810	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.007	0.006	27.388	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.026	-0.017	31.080	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.017	-0.053	33.909	0.002	0.002	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.053	-0.019	36.505	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.850	0.867	39.754	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.007	0.016	42.847	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.814	0.896	46.218	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.014	-0.016	49.306	0.001	0.001	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.860	-0.915	50.824	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.849	-0.918	53.968	0.005	0.005	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.023	-0.025	54.867	0.000	0.000	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.877	-0.913	54.738	0.005	0.005	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.880	-0.921	54.923	0.011	0.011	0.000	0.000	0.000	0.000
196	A	200	ALA	0	-0.017	-0.022	50.339	0.000	0.000	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.915	-0.961	50.804	0.011	0.011	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.034	-0.025	47.789	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.046	-0.044	44.491	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	ARG	1	0.835	0.927	47.937	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	205	TYR	0	0.038	0.018	49.533	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	CYS	0	-0.037	-0.001	44.251	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	PRO	0	-0.008	-0.006	41.683	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	MET	0	0.029	0.033	43.132	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	VAL	0	0.018	0.009	39.438	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	210	PHE	0	0.013	-0.005	42.880	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	GLN	0	0.029	0.012	40.433	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	ALA	0	0.038	0.022	45.403	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.797	-0.879	45.865	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.009	-0.005	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	PRO	0	-0.025	-0.001	46.862	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.869	0.917	43.540	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	GLN	0	-0.049	-0.029	45.800	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.024	0.015	41.211	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	GLU	-1	-0.924	-0.959	39.078	0.000	0.000	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.035	-0.025	35.906	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.824	0.898	29.702	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.003	-0.004	29.932	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.003	-0.017	24.515	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.009	-0.002	24.006	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.006	-0.009	18.721	0.002	0.002	0.000	0.000	0.000	0.000
222	A	226	ASN	0	0.010	0.002	17.087	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.031	0.028	19.903	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.065	-0.025	21.267	0.011	0.011	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.013	-0.009	24.090	0.003	0.003	0.000	0.000	0.000	0.000
226	A	230	PHE	0	-0.008	-0.006	23.283	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	VAL	0	-0.001	-0.008	28.687	0.001	0.001	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.030	0.023	32.052	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.027	-0.015	34.275	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.012	0.005	37.634	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.840	-0.911	40.465	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	236	SER	0	-0.034	-0.009	43.896	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.036	-0.026	45.445	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.010	0.009	47.799	0.001	0.001	0.000	0.000	0.000	0.000
235	A	254	GLY	0	0.033	0.015	41.620	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	ALA	0	-0.060	-0.038	38.757	0.001	0.001	0.000	0.000	0.000	0.000
237	A	256	TRP	0	-0.014	-0.033	34.292	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	257	GLN	0	-0.048	-0.022	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	HIS	0	0.027	-0.005	33.430	0.000	0.000	0.000	0.000	0.000	0.000
240	A	259	HIS	0	0.019	0.016	35.786	0.000	0.000	0.000	0.000	0.000	0.000
241	A	260	THR	0	0.004	0.003	35.739	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	LEU	0	0.016	0.013	33.286	0.001	0.001	0.000	0.000	0.000	0.000
243	A	262	PRO	0	0.015	0.014	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	263	ASP	-1	-0.840	-0.940	35.030	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	264	SER	0	-0.036	-0.020	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	265	LEU	0	0.052	0.032	35.014	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	LEU	0	0.012	0.009	31.214	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	267	GLN	0	0.009	-0.002	30.978	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	268	GLN	0	-0.056	-0.032	31.563	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	269	LEU	0	0.012	0.011	29.720	0.000	0.000	0.000	0.000	0.000	0.000
251	A	270	GLN	0	-0.008	-0.006	26.230	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	271	ILE	0	-0.005	0.002	27.400	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	272	PHE	0	0.001	0.009	29.129	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	MET	0	0.013	0.005	23.159	0.002	0.002	0.000	0.000	0.000	0.000
255	A	274	ALA	0	0.016	0.017	24.553	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.061	-0.034	25.576	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	276	LEU	0	-0.037	-0.008	25.674	0.003	0.003	0.000	0.000	0.000	0.000
258	A	277	GLY	0	-0.035	-0.008	22.809	0.002	0.002	0.000	0.000	0.000	0.000
259	A	278	LEU	0	-0.065	-0.034	20.542	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	279	ASN	0	-0.022	-0.031	17.462	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	280	PHE	0	-0.010	-0.010	18.943	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	GLY	0	-0.002	0.000	20.639	0.003	0.003	0.000	0.000	0.000	0.000
263	A	282	ALA	0	0.003	0.013	24.145	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	283	PHE	0	-0.006	-0.013	26.393	0.002	0.002	0.000	0.000	0.000	0.000
265	A	284	ASP	-1	-0.767	-0.839	30.651	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	PHE	0	0.036	0.004	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	ILE	0	-0.004	0.000	36.989	0.002	0.002	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.018	0.024	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	288	THR	0	0.053	0.020	43.151	0.001	0.001	0.000	0.000	0.000	0.000
270	A	289	PRO	0	-0.006	-0.010	46.684	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	290	GLY	0	-0.010	0.001	49.690	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	GLY	0	-0.009	0.004	46.481	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	GLU	-1	-0.953	-0.974	44.840	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	293	TYR	0	-0.012	-0.029	39.071	0.001	0.001	0.000	0.000	0.000	0.000
275	A	294	VAL	0	-0.044	-0.020	40.763	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	295	PHE	0	0.017	0.017	32.219	0.001	0.001	0.000	0.000	0.000	0.000
277	A	296	LEU	0	-0.037	-0.032	36.496	0.001	0.001	0.000	0.000	0.000	0.000
278	A	297	GLU	-1	-0.772	-0.872	33.246	0.004	0.004	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.003	0.001	27.000	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	299	ASN	0	-0.025	-0.024	28.755	0.005	0.005	0.000	0.000	0.000	0.000
281	A	300	PRO	0	-0.017	-0.011	27.963	0.000	0.000	0.000	0.000	0.000	0.000
282	A	301	GLY	0	-0.003	0.004	26.337	0.004	0.004	0.000	0.000	0.000	0.000
283	A	302	GLY	0	-0.023	-0.006	24.271	0.002	0.002	0.000	0.000	0.000	0.000
284	A	303	GLU	-1	-0.745	-0.865	24.875	0.026	0.026	0.000	0.000	0.000	0.000
285	A	304	TRP	0	0.047	0.019	20.760	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	305	GLY	0	0.003	0.000	26.096	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	306	MET	0	0.008	0.012	26.928	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	307	LEU	0	0.039	0.023	28.906	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.779	-0.838	23.835	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	309	ARG	1	0.812	0.888	27.977	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	310	ASP	-1	-0.840	-0.910	30.257	0.008	0.008	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.068	-0.029	31.805	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	312	ASP	-1	-0.898	-0.937	29.303	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	313	LEU	0	-0.048	-0.014	27.945	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	314	PRO	0	0.002	0.013	23.524	0.003	0.003	0.000	0.000	0.000	0.000
296	A	315	ILE	0	0.003	-0.013	22.140	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	316	SER	0	-0.023	-0.044	19.754	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	317	GLN	0	0.017	0.000	18.093	0.003	0.003	0.000	0.000	0.000	0.000
299	A	318	ALA	0	0.044	0.029	17.605	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	319	ILE	0	-0.009	-0.005	15.780	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	320	ALA	0	0.019	0.013	13.777	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	321	ASP	-1	-0.794	-0.891	12.799	-0.159	-0.159	0.000	0.000	0.000	0.000
303	A	322	PHE	0	0.011	0.007	12.650	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	323	LEU	0	0.022	0.010	10.358	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	324	VAL	0	-0.042	-0.001	8.315	-0.083	-0.083	0.000	0.000	0.000	0.000
306	A	325	PHE	0	0.007	-0.001	7.951	-0.109	-0.109	0.000	0.000	0.000	0.000
307	A	326	GLY	0	-0.089	-0.026	10.313	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)