FMO DATABASE

FMODB ID: 85VMY

Calculation Name: 3I2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q96MX6

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5722760.480374
FMO2-HF: Nuclear repulsion	5585521.805405
FMO2-HF: Total energy	-137238.674969
FMO2-MP2: Total energy	-137636.606368

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:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-184.713	-191.767	33.97	-16.064	-10.851	0.174

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.814 / q_NPA : -0.891

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	PRO	0	0.028	0.028	3.536	3.835	5.964	-0.008	-0.965	-1.155	0.001
4	A	8	GLN	0	-0.022	-0.008	5.585	-2.269	-2.269	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.025	0.018	7.866	-0.580	-0.580	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.010	-0.015	9.607	-0.336	-0.336	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.020	0.001	13.367	-0.768	-0.768	0.000	0.000	0.000	0.000
8	A	12	HIS	0	-0.017	0.000	16.720	0.515	0.515	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.027	0.011	17.987	-0.534	-0.534	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.006	-0.001	21.714	0.688	0.688	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.923	0.974	24.359	-10.366	-10.366	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.029	0.036	28.079	0.098	0.098	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.032	-0.047	29.781	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.021	0.007	33.278	0.117	0.117	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.054	-0.044	34.643	-0.206	-0.206	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.025	-0.015	35.019	0.162	0.162	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.015	0.006	30.422	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.077	-0.053	32.172	0.148	0.148	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.821	-0.919	30.042	10.514	10.514	0.000	0.000	0.000	0.000
20	A	24	CYS	0	-0.085	-0.035	26.628	0.017	0.017	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.928	0.972	27.700	-10.787	-10.787	0.000	0.000	0.000	0.000
22	A	26	TRP	0	-0.026	-0.020	21.533	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.039	-0.007	27.510	-0.329	-0.329	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.034	0.041	28.736	0.301	0.301	0.000	0.000	0.000	0.000
25	A	29	CYS	0	-0.011	0.005	28.442	-0.509	-0.509	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.017	-0.023	28.060	-0.465	-0.465	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.019	0.019	26.229	0.475	0.475	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.966	0.973	27.168	-9.710	-9.710	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.011	-0.003	26.192	0.295	0.295	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.015	0.011	29.321	-0.327	-0.327	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.027	-0.010	29.883	0.348	0.348	0.000	0.000	0.000	0.000
32	A	36	MET	0	0.005	0.016	32.239	-0.394	-0.394	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.083	0.028	34.407	0.262	0.262	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.040	-0.001	36.974	-0.291	-0.291	0.000	0.000	0.000	0.000
35	A	39	PHE	0	0.020	0.032	39.476	0.166	0.166	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.028	0.019	41.469	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.830	0.870	43.492	-7.152	-7.152	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.006	0.002	44.722	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.040	-0.056	45.255	0.015	0.015	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.018	-0.016	41.738	0.192	0.192	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.038	-0.007	37.668	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.002	0.001	36.023	0.223	0.223	0.000	0.000	0.000	0.000
43	A	47	GLN	0	0.045	0.050	34.566	0.138	0.138	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.022	-0.006	33.102	0.273	0.273	0.000	0.000	0.000	0.000
45	A	49	TYR	0	0.038	0.015	29.737	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.897	-0.964	29.443	10.425	10.425	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.035	-0.010	22.709	0.042	0.042	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.012	-0.027	26.763	-0.218	-0.218	0.000	0.000	0.000	0.000
49	A	53	HIS	0	0.018	0.026	26.709	0.224	0.224	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.033	-0.029	23.280	0.169	0.169	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.783	-0.861	23.648	11.415	11.415	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.033	-0.027	25.604	0.081	0.081	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.836	0.907	28.288	-10.674	-10.674	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.003	-0.005	31.920	0.127	0.127	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.062	-0.034	33.469	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.976	0.976	36.453	-8.044	-8.044	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.903	-0.951	37.591	8.333	8.333	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.016	0.004	39.675	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.739	-0.781	41.697	7.122	7.122	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.806	0.890	43.372	-7.384	-7.384	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.044	0.020	45.400	0.013	0.013	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.945	0.959	45.457	-6.642	-6.642	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.041	0.025	40.959	0.110	0.110	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.022	-0.009	37.683	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.863	0.929	34.239	-8.802	-8.802	0.000	0.000	0.000	0.000
66	A	70	CYS	0	-0.051	-0.004	34.197	0.239	0.239	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.086	0.009	33.553	-0.353	-0.353	0.000	0.000	0.000	0.000
68	A	72	THR	0	-0.032	-0.015	32.545	0.437	0.437	0.000	0.000	0.000	0.000
69	A	73	PHE	0	0.036	0.010	31.262	-0.274	-0.274	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.024	-0.007	32.745	-0.067	-0.067	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.044	0.029	33.491	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.007	0.037	35.326	-0.374	-0.374	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.052	0.012	36.390	0.230	0.230	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.073	0.012	32.454	0.021	0.021	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.025	-0.019	36.172	0.033	0.033	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.003	0.012	39.377	-0.314	-0.314	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.792	0.881	32.432	-9.636	-9.636	0.000	0.000	0.000	0.000
78	A	82	TYR	0	0.027	0.003	37.074	0.028	0.028	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.027	0.002	34.261	0.181	0.181	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.011	0.007	37.287	-0.288	-0.288	0.000	0.000	0.000	0.000
81	A	85	THR	0	0.021	-0.009	37.185	0.233	0.233	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.057	0.022	38.566	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.830	-0.896	39.537	7.300	7.300	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.053	-0.019	38.925	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.072	-0.024	43.561	-0.128	-0.128	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.010	0.015	45.046	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.118	-0.082	45.549	-0.208	-0.208	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.037	0.028	41.403	0.213	0.213	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.006	0.012	42.638	-0.203	-0.203	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.022	0.015	41.133	0.268	0.268	0.000	0.000	0.000	0.000
91	A	95	TRP	0	0.039	0.013	40.184	-0.299	-0.299	0.000	0.000	0.000	0.000
92	A	96	ASN	0	0.107	0.051	40.819	0.370	0.370	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.011	-0.023	36.136	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.972	-0.983	40.176	8.065	8.065	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.072	-0.040	42.352	-0.163	-0.163	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.005	0.012	42.740	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.935	-0.956	44.872	6.547	6.547	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.013	0.001	48.359	-0.097	-0.097	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.049	-0.014	46.172	0.120	0.120	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.002	0.001	44.872	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.101	-0.074	45.445	-0.094	-0.094	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.004	-0.019	46.425	0.099	0.099	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.067	0.053	46.905	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.887	0.966	47.740	-6.270	-6.270	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.026	0.012	46.938	-0.098	-0.098	0.000	0.000	0.000	0.000
106	A	110	HIS	0	0.000	0.028	43.879	0.070	0.070	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.912	0.930	47.626	-6.169	-6.169	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.922	-0.951	45.827	6.543	6.543	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.016	0.000	39.529	0.054	0.054	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.025	0.012	39.118	0.018	0.018	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.055	-0.035	36.918	0.183	0.183	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.018	0.018	34.365	0.314	0.314	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.005	0.006	34.568	-0.274	-0.274	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.754	-0.865	31.741	10.475	10.475	0.000	0.000	0.000	0.000
115	A	119	GLY	0	-0.056	-0.031	33.610	-0.362	-0.362	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.021	-0.015	32.777	0.438	0.438	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.078	0.042	34.745	-0.301	-0.301	0.000	0.000	0.000	0.000
118	A	122	GLY	0	-0.001	0.009	35.882	-0.172	-0.172	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.115	-0.082	30.921	0.269	0.269	0.000	0.000	0.000	0.000
120	A	124	GLY	0	0.000	0.012	32.178	0.261	0.261	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.068	-0.025	28.098	0.266	0.266	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.032	0.011	32.020	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.875	-0.917	33.992	9.022	9.022	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.029	0.031	37.152	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	129	ALA	0	-0.033	-0.016	39.759	0.124	0.124	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.018	-0.019	39.186	0.105	0.105	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.833	-0.889	38.975	7.451	7.451	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.021	-0.024	38.220	0.331	0.331	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.006	0.015	36.190	-0.216	-0.216	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.005	-0.020	37.935	0.224	0.224	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.051	0.008	38.569	-0.136	-0.136	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.037	0.002	39.524	0.075	0.075	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.983	0.973	41.965	-7.137	-7.137	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.831	-0.896	43.069	6.791	6.791	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.011	0.010	43.338	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.109	-0.068	44.104	0.019	0.019	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.025	-0.029	39.349	0.185	0.185	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.865	0.944	42.086	-6.778	-6.778	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.035	0.012	40.342	0.241	0.241	0.000	0.000	0.000	0.000
140	A	144	TRP	0	0.005	0.000	42.311	-0.284	-0.284	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.670	-0.794	42.901	7.318	7.318	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.024	-0.020	42.368	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	147	ARG	1	0.790	0.839	45.569	-7.041	-7.041	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.061	-0.017	48.470	-0.174	-0.174	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.899	0.950	48.942	-6.457	-6.457	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.880	-0.938	51.463	5.934	5.934	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.916	-0.959	51.465	5.985	5.985	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.096	-0.033	46.807	0.076	0.076	0.000	0.000	0.000	0.000
149	A	153	VAL	0	0.008	-0.007	45.000	-0.135	-0.135	0.000	0.000	0.000	0.000
150	A	154	ALA	0	-0.006	0.000	44.145	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	155	ASN	0	-0.042	-0.047	45.741	0.204	0.204	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.035	-0.006	40.708	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.888	-0.948	44.272	6.451	6.451	0.000	0.000	0.000	0.000
154	A	158	PRO	0	-0.023	0.001	45.806	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.068	0.038	47.927	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.032	-0.005	51.338	0.015	0.015	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.056	-0.024	54.107	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.928	-0.950	46.841	6.505	6.505	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.034	-0.028	49.038	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.916	0.963	46.857	-6.080	-6.080	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.947	0.976	42.171	-7.075	-7.075	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.777	-0.879	40.736	7.640	7.640	0.000	0.000	0.000	0.000
163	A	167	CYS	0	-0.064	-0.013	37.579	0.204	0.204	0.000	0.000	0.000	0.000
164	A	168	TRP	0	-0.008	-0.019	33.742	0.110	0.110	0.000	0.000	0.000	0.000
165	A	169	THR	0	0.014	-0.004	31.465	0.369	0.369	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.002	0.002	33.413	-0.224	-0.224	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.040	0.000	30.150	0.259	0.259	0.000	0.000	0.000	0.000
168	A	172	PHE	0	0.034	0.009	32.155	-0.190	-0.190	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.024	-0.028	30.871	0.467	0.467	0.000	0.000	0.000	0.000
170	A	174	ASN	0	0.028	0.001	30.922	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.021	0.034	32.546	-0.199	-0.199	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.046	-0.030	32.259	0.097	0.097	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.031	0.017	33.961	-0.144	-0.144	0.000	0.000	0.000	0.000
174	A	178	GLN	0	0.012	-0.024	37.741	0.004	0.004	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.836	-0.891	40.766	6.879	6.879	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.902	-0.934	36.705	7.862	7.862	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.760	0.826	36.253	-8.035	-8.035	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.026	-0.001	33.744	-0.169	-0.169	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.026	0.011	35.356	0.223	0.223	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.067	-0.008	31.573	-0.196	-0.196	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.012	0.004	34.118	0.148	0.148	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.038	-0.003	33.810	0.015	0.015	0.000	0.000	0.000	0.000
183	A	187	TYR	0	-0.006	-0.014	34.820	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.816	-0.926	36.130	7.750	7.750	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.016	-0.020	37.725	0.161	0.161	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.026	0.028	34.667	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.862	-0.903	35.036	7.734	7.734	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.050	-0.025	30.905	0.212	0.212	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.881	0.941	35.148	-7.504	-7.504	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.004	-0.008	33.561	0.176	0.176	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.022	-0.012	36.592	-0.196	-0.196	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.901	-0.975	38.441	7.957	7.957	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.012	-0.020	39.532	-0.159	-0.159	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.806	0.926	41.124	-7.501	-7.501	0.000	0.000	0.000	0.000
195	A	199	ASN	0	-0.011	-0.004	43.389	-0.300	-0.300	0.000	0.000	0.000	0.000
196	A	200	MET	0	-0.006	-0.016	43.617	0.159	0.159	0.000	0.000	0.000	0.000
197	A	201	ALA	0	-0.017	0.011	42.597	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.008	0.003	40.217	0.168	0.168	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.913	0.978	35.549	-8.213	-8.213	0.000	0.000	0.000	0.000
200	A	204	TRP	0	0.012	-0.009	31.126	0.089	0.089	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.806	-0.887	37.603	7.319	7.319	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.043	-0.019	32.637	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	207	ASN	0	0.015	-0.024	35.725	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.066	-0.036	29.793	0.104	0.104	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.927	0.983	32.750	-8.184	-8.184	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.062	-0.052	31.992	-0.388	-0.388	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.059	0.042	33.488	0.088	0.088	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.028	-0.016	30.489	0.365	0.365	0.000	0.000	0.000	0.000
209	A	213	CYS	0	-0.066	-0.023	29.063	-0.180	-0.180	0.000	0.000	0.000	0.000
210	A	214	SER	0	-0.036	-0.025	26.532	0.121	0.121	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.039	0.010	27.867	0.143	0.143	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.782	-0.871	23.451	12.943	12.943	0.000	0.000	0.000	0.000
213	A	217	PHE	0	0.020	0.008	25.538	0.143	0.143	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.807	-0.930	21.297	12.937	12.937	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.787	0.854	22.536	-11.619	-11.619	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.839	0.917	25.149	-10.666	-10.666	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.761	-0.841	28.254	10.856	10.856	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.002	0.016	25.026	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	223	SER	0	0.015	0.011	29.415	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	224	MET	0	0.036	0.012	28.560	0.402	0.402	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.041	-0.001	22.082	-0.406	-0.406	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.843	0.931	19.005	-14.216	-14.216	0.000	0.000	0.000	0.000
223	A	227	LEU	0	0.011	0.007	24.448	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	228	VAL	0	-0.003	0.006	21.090	0.021	0.021	0.000	0.000	0.000	0.000
225	A	229	ALA	0	0.024	0.020	24.522	-0.271	-0.271	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.032	-0.016	23.801	0.217	0.217	0.000	0.000	0.000	0.000
227	A	231	SER	0	0.000	-0.002	26.408	-0.433	-0.433	0.000	0.000	0.000	0.000
228	A	232	LEU	0	0.068	0.024	28.006	0.347	0.347	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.909	-0.960	28.945	9.726	9.726	0.000	0.000	0.000	0.000
230	A	234	GLY	0	-0.047	-0.015	24.803	0.191	0.191	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.909	0.959	23.555	-9.969	-9.969	0.000	0.000	0.000	0.000
232	A	236	PHE	0	0.012	0.003	18.034	-0.220	-0.220	0.000	0.000	0.000	0.000
233	A	237	HIS	0	0.000	0.000	23.714	0.122	0.122	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.022	0.022	19.875	0.103	0.103	0.000	0.000	0.000	0.000
235	A	239	PHE	0	0.002	-0.009	23.326	-0.126	-0.126	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.821	-0.904	24.767	11.438	11.438	0.000	0.000	0.000	0.000
237	A	241	MET	0	-0.019	-0.019	26.034	-0.327	-0.327	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.835	0.906	26.832	-10.892	-10.892	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.015	0.005	29.520	-0.281	-0.281	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.044	-0.024	31.682	0.179	0.179	0.000	0.000	0.000	0.000
241	A	245	HIS	0	0.054	0.025	34.448	-0.144	-0.144	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.000	-0.012	36.727	0.038	0.038	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.011	-0.002	39.830	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.882	0.947	35.618	-7.468	-7.468	0.000	0.000	0.000	0.000
245	A	249	GLY	0	-0.027	-0.004	34.902	0.136	0.136	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.024	0.013	29.852	0.015	0.015	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.018	0.006	27.572	0.006	0.006	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.001	-0.016	25.588	0.226	0.226	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.024	0.027	20.536	-0.160	-0.160	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.059	-0.031	23.205	-0.076	-0.076	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.881	-0.949	18.184	14.541	14.541	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.797	0.897	21.499	-11.621	-11.621	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.036	0.028	19.397	0.359	0.359	0.000	0.000	0.000	0.000
254	A	258	HIS	0	0.027	0.036	19.790	-0.085	-0.085	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.975	0.968	22.218	-11.019	-11.019	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.019	-0.031	25.130	-0.525	-0.525	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.043	0.021	26.084	0.232	0.232	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.013	0.003	22.909	0.390	0.390	0.000	0.000	0.000	0.000
259	A	263	TRP	0	0.018	-0.004	25.464	-0.431	-0.431	0.000	0.000	0.000	0.000
260	A	264	GLN	0	-0.018	-0.010	24.183	-0.629	-0.629	0.000	0.000	0.000	0.000
261	A	265	VAL	0	0.028	0.015	20.631	0.651	0.651	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.850	0.941	20.851	-12.641	-12.641	0.000	0.000	0.000	0.000
263	A	267	HIS	0	-0.004	-0.024	19.055	1.187	1.187	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.085	-0.025	14.629	-0.053	-0.053	0.000	0.000	0.000	0.000
265	A	269	PRO	0	0.032	0.022	18.438	-0.212	-0.212	0.000	0.000	0.000	0.000
266	A	270	GLN	0	-0.025	-0.040	17.206	0.269	0.269	0.000	0.000	0.000	0.000
267	A	271	ASN	0	-0.026	-0.020	13.365	-0.569	-0.569	0.000	0.000	0.000	0.000
268	A	272	ARG	1	1.010	1.005	17.172	-13.235	-13.235	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.845	-0.914	14.628	14.640	14.640	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.068	-0.029	11.079	0.656	0.656	0.000	0.000	0.000	0.000
271	A	275	PHE	0	0.026	0.021	14.757	-0.837	-0.837	0.000	0.000	0.000	0.000
272	A	276	LEU	0	0.027	0.018	15.086	0.876	0.876	0.000	0.000	0.000	0.000
273	A	277	THR	0	0.009	0.007	17.436	-0.848	-0.848	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.019	0.022	19.168	0.713	0.713	0.000	0.000	0.000	0.000
275	A	279	GLY	0	0.025	0.013	21.765	-0.600	-0.600	0.000	0.000	0.000	0.000
276	A	280	GLY	0	-0.041	-0.041	23.572	-0.094	-0.094	0.000	0.000	0.000	0.000
277	A	281	DAL	0	-0.001	-0.003	24.687	-0.288	-0.288	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.053	0.035	22.981	0.365	0.365	0.000	0.000	0.000	0.000
279	A	283	GLY	0	-0.057	-0.008	19.410	0.679	0.679	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.006	-0.005	16.418	-0.492	-0.492	0.000	0.000	0.000	0.000
281	A	285	HIS	0	0.020	0.007	14.860	1.129	1.129	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.000	0.005	9.961	-0.703	-0.703	0.000	0.000	0.000	0.000
283	A	287	TRP	0	0.042	0.000	12.010	1.256	1.256	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.824	0.885	10.115	-19.442	-19.442	0.000	0.000	0.000	0.000
285	A	289	TYR	0	0.007	0.000	12.748	-0.445	-0.445	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.824	-0.897	12.009	19.652	19.652	0.000	0.000	0.000	0.000
287	A	291	TYR	0	-0.006	-0.004	15.439	-0.929	-0.929	0.000	0.000	0.000	0.000
288	A	292	PRO	0	0.020	0.009	18.429	0.315	0.315	0.000	0.000	0.000	0.000
289	A	293	ILE	0	-0.018	-0.019	19.958	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	294	GLN	0	0.017	0.012	22.252	-0.093	-0.093	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.813	0.875	22.826	-11.671	-11.671	0.000	0.000	0.000	0.000
292	A	296	SER	0	0.022	0.018	25.529	-0.080	-0.080	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.934	0.948	29.300	-9.232	-9.232	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.936	0.989	31.983	-7.620	-7.620	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.785	-0.889	35.325	7.587	7.587	0.000	0.000	0.000	0.000
296	A	300	SER	0	0.007	-0.009	37.048	-0.052	-0.052	0.000	0.000	0.000	0.000
297	A	301	GLU	-1	-0.947	-0.980	40.072	6.683	6.683	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.089	-0.045	39.582	-0.084	-0.084	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.022	0.024	38.520	0.018	0.018	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.931	-0.967	33.517	8.513	8.513	0.000	0.000	0.000	0.000
301	A	305	MET	0	-0.043	-0.024	32.613	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	306	GLY	0	0.043	0.017	29.067	0.116	0.116	0.000	0.000	0.000	0.000
303	A	307	VAL	0	-0.101	-0.053	24.803	-0.225	-0.225	0.000	0.000	0.000	0.000
304	A	308	ALA	0	0.005	0.007	23.806	0.268	0.268	0.000	0.000	0.000	0.000
305	A	309	GLY	0	0.033	0.011	19.825	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.042	-0.014	16.041	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	311	VAL	0	0.010	0.007	15.133	0.403	0.403	0.000	0.000	0.000	0.000
308	A	312	SER	0	0.025	0.014	10.509	0.286	0.286	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.065	-0.025	11.430	0.594	0.594	0.000	0.000	0.000	0.000
310	A	314	LEU	0	-0.031	-0.019	7.033	1.560	1.560	0.000	0.000	0.000	0.000
311	A	315	GLN	0	-0.042	-0.035	7.056	0.093	0.093	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.016	-0.018	10.010	-0.873	-0.873	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.026	0.034	12.540	0.293	0.293	0.000	0.000	0.000	0.000
314	A	318	THR	0	-0.023	-0.013	15.167	-0.873	-0.873	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.009	-0.011	16.097	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	320	SER	0	-0.041	-0.046	19.909	-0.440	-0.440	0.000	0.000	0.000	0.000
317	A	321	THR	0	0.005	0.009	23.655	0.065	0.065	0.000	0.000	0.000	0.000
318	A	322	GLN	0	0.004	-0.002	26.845	-0.272	-0.272	0.000	0.000	0.000	0.000
319	A	323	PRO	0	0.005	0.008	26.088	0.460	0.460	0.000	0.000	0.000	0.000
320	A	324	ILE	0	-0.022	0.005	21.090	-0.060	-0.060	0.000	0.000	0.000	0.000
321	A	325	SER	0	-0.033	-0.007	24.983	0.209	0.209	0.000	0.000	0.000	0.000
322	A	326	SER	0	0.028	0.022	26.348	-0.148	-0.148	0.000	0.000	0.000	0.000
323	A	327	LEU	0	-0.011	-0.021	19.329	0.409	0.409	0.000	0.000	0.000	0.000
324	A	328	ASP	-1	-0.832	-0.920	22.887	12.094	12.094	0.000	0.000	0.000	0.000
325	A	329	TRP	0	0.055	0.012	14.261	0.999	0.999	0.000	0.000	0.000	0.000
326	A	330	SER	0	-0.029	-0.003	20.433	-0.631	-0.631	0.000	0.000	0.000	0.000
327	A	331	PRO	0	0.035	0.011	21.122	0.621	0.621	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.868	-0.941	22.992	12.632	12.632	0.000	0.000	0.000	0.000
329	A	333	LYS	1	0.924	0.956	19.085	-14.536	-14.536	0.000	0.000	0.000	0.000
330	A	334	ARG	1	1.024	0.997	12.558	-22.750	-22.750	0.000	0.000	0.000	0.000
331	A	335	GLY	0	-0.002	0.009	14.171	0.932	0.932	0.000	0.000	0.000	0.000
332	A	336	LEU	0	-0.016	0.016	15.133	0.410	0.410	0.000	0.000	0.000	0.000
333	A	337	CYS	0	-0.049	-0.026	17.684	-0.818	-0.818	0.000	0.000	0.000	0.000
334	A	338	VAL	0	0.039	0.039	19.355	0.124	0.124	0.000	0.000	0.000	0.000
335	A	339	CYS	0	-0.003	-0.001	21.035	0.046	0.046	0.000	0.000	0.000	0.000
336	A	340	SER	0	0.067	0.047	23.395	-0.042	-0.042	0.000	0.000	0.000	0.000
337	A	341	SER	0	-0.002	-0.008	25.500	0.193	0.193	0.000	0.000	0.000	0.000
338	A	342	PHE	0	0.026	-0.005	27.468	-0.271	-0.271	0.000	0.000	0.000	0.000
339	A	343	ASP	-1	-0.888	-0.954	26.931	11.216	11.216	0.000	0.000	0.000	0.000
340	A	344	GLN	0	-0.013	0.008	30.173	-0.132	-0.132	0.000	0.000	0.000	0.000
341	A	345	THR	0	-0.008	0.017	25.505	-0.050	-0.050	0.000	0.000	0.000	0.000
342	A	346	VAL	0	-0.038	-0.010	25.633	0.119	0.119	0.000	0.000	0.000	0.000
343	A	347	ARG	1	0.879	0.924	20.633	-13.191	-13.191	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.006	-0.005	19.736	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	349	LEU	0	-0.022	-0.020	15.969	0.514	0.514	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.017	0.004	12.434	-0.308	-0.308	0.000	0.000	0.000	0.000
347	A	351	VAL	0	-0.035	-0.017	10.561	1.040	1.040	0.000	0.000	0.000	0.000
348	A	352	THR	0	-0.026	-0.002	7.129	0.446	0.446	0.000	0.000	0.000	0.000
349	A	353	LYS	1	0.847	0.888	1.723	-158.051	-167.234	33.978	-15.099	-9.696	0.173

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