FMO DATABASE

FMODB ID: LZ389

Calculation Name: 3RI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q7M9C8

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5568759.904253
FMO2-HF: Nuclear repulsion	5432914.688858
FMO2-HF: Total energy	-135845.215396
FMO2-MP2: Total energy	-136242.492835

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-72.139	-66.307	19.788	-10.874	-14.747	-0.097

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.955

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	4	PHE	0	0.085	0.030	3.804	-9.383	-7.521	-0.018	-0.935	-0.910	0.003
4	A	5	THR	0	0.050	0.019	6.186	-2.023	-2.023	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.001	-0.002	3.323	-5.332	-3.655	0.099	-0.645	-1.131	-0.004
6	A	7	ARG	1	0.840	0.916	1.647	35.982	34.918	9.687	-3.031	-5.592	-0.021
7	A	8	ALA	0	0.027	0.031	3.298	1.372	1.449	0.022	0.193	-0.293	-0.001
8	A	9	LEU	0	-0.035	-0.017	5.619	2.846	2.846	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.003	0.021	2.808	0.295	1.699	0.461	-0.666	-1.199	-0.001
10	A	11	VAL	0	0.028	0.021	1.853	-40.011	-38.966	7.123	-4.527	-3.641	-0.069
11	A	12	PRO	0	-0.019	0.006	2.894	4.599	5.407	0.091	-0.242	-0.657	0.000
12	A	57	SER	0	0.009	0.003	21.074	0.061	0.061	0.000	0.000	0.000	0.000
13	A	58	ASN	0	-0.001	-0.031	20.532	0.257	0.257	0.000	0.000	0.000	0.000
14	A	59	PRO	0	0.072	0.044	17.272	-0.564	-0.564	0.000	0.000	0.000	0.000
15	A	60	THR	0	0.024	0.015	15.778	-1.082	-1.082	0.000	0.000	0.000	0.000
16	A	61	VAL	0	0.015	0.008	15.710	-0.878	-0.878	0.000	0.000	0.000	0.000
17	A	62	GLU	-1	-0.940	-0.961	14.152	-19.417	-19.417	0.000	0.000	0.000	0.000
18	A	63	ASP	-1	-0.871	-0.938	10.662	-27.572	-27.572	0.000	0.000	0.000	0.000
19	A	64	LEU	0	0.019	0.018	10.779	-2.320	-2.320	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.801	-0.909	11.805	-18.568	-18.568	0.000	0.000	0.000	0.000
21	A	66	GLN	0	0.009	-0.004	8.773	-1.889	-1.889	0.000	0.000	0.000	0.000
22	A	67	ARG	1	0.808	0.881	7.109	24.345	24.345	0.000	0.000	0.000	0.000
23	A	68	LEU	0	-0.002	0.003	7.891	-2.573	-2.573	0.000	0.000	0.000	0.000
24	A	69	LYS	1	0.965	0.994	9.734	26.432	26.432	0.000	0.000	0.000	0.000
25	A	70	ASN	0	-0.056	-0.029	2.003	1.886	1.909	2.323	-1.021	-1.324	-0.004
26	A	71	LEU	0	-0.068	-0.053	5.640	-3.982	-3.982	0.000	0.000	0.000	0.000
27	A	72	THR	0	-0.033	-0.018	7.323	1.061	1.061	0.000	0.000	0.000	0.000
28	A	73	GLY	0	-0.028	-0.002	8.545	1.040	1.040	0.000	0.000	0.000	0.000
29	A	74	ALA	0	-0.021	0.009	9.587	1.701	1.701	0.000	0.000	0.000	0.000
30	A	75	LEU	0	-0.019	-0.014	12.590	-1.084	-1.084	0.000	0.000	0.000	0.000
31	A	76	GLY	0	-0.048	-0.046	14.418	-0.334	-0.334	0.000	0.000	0.000	0.000
32	A	77	VAL	0	-0.005	0.007	13.028	0.383	0.383	0.000	0.000	0.000	0.000
33	A	78	LEU	0	-0.044	-0.012	15.915	0.149	0.149	0.000	0.000	0.000	0.000
34	A	79	ALA	0	-0.007	0.002	17.126	0.057	0.057	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.020	-0.019	18.984	0.648	0.648	0.000	0.000	0.000	0.000
36	A	81	GLY	0	0.032	0.011	22.538	-0.286	-0.286	0.000	0.000	0.000	0.000
37	A	82	SER	0	-0.021	-0.032	25.153	0.218	0.218	0.000	0.000	0.000	0.000
38	A	83	GLY	0	0.117	0.063	24.241	-0.272	-0.272	0.000	0.000	0.000	0.000
39	A	84	MET	0	-0.020	0.010	25.237	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	85	ALA	0	-0.006	-0.002	26.387	0.179	0.179	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.016	0.029	22.719	0.026	0.026	0.000	0.000	0.000	0.000
42	A	87	ILE	0	0.044	0.006	24.646	0.016	0.016	0.000	0.000	0.000	0.000
43	A	88	SER	0	-0.042	-0.022	27.009	0.173	0.173	0.000	0.000	0.000	0.000
44	A	89	THR	0	0.035	0.012	25.157	0.190	0.190	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.007	0.005	24.704	0.036	0.036	0.000	0.000	0.000	0.000
46	A	91	ILE	0	0.024	0.009	26.488	0.129	0.129	0.000	0.000	0.000	0.000
47	A	92	LEU	0	0.007	0.005	30.086	0.227	0.227	0.000	0.000	0.000	0.000
48	A	93	THR	0	-0.082	-0.038	26.523	0.155	0.155	0.000	0.000	0.000	0.000
49	A	94	LEU	0	-0.042	-0.025	27.466	0.074	0.074	0.000	0.000	0.000	0.000
50	A	95	ALA	0	-0.025	0.008	31.173	0.245	0.245	0.000	0.000	0.000	0.000
51	A	96	ARG	1	0.907	0.943	34.560	8.462	8.462	0.000	0.000	0.000	0.000
52	A	97	ALA	0	0.028	0.016	37.658	0.050	0.050	0.000	0.000	0.000	0.000
53	A	98	GLY	0	-0.050	-0.027	41.341	0.036	0.036	0.000	0.000	0.000	0.000
54	A	99	ASP	-1	-0.875	-0.928	37.352	-8.370	-8.370	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.000	-0.004	38.883	0.038	0.038	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.050	-0.026	33.853	-0.288	-0.288	0.000	0.000	0.000	0.000
57	A	102	VAL	0	0.065	0.030	34.202	0.234	0.234	0.000	0.000	0.000	0.000
58	A	103	THR	0	-0.026	-0.023	32.793	-0.452	-0.452	0.000	0.000	0.000	0.000
59	A	104	THR	0	0.071	0.076	31.949	0.153	0.153	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.875	-0.955	33.902	-8.172	-8.172	0.000	0.000	0.000	0.000
61	A	106	ARG	1	0.746	0.817	33.105	8.359	8.359	0.000	0.000	0.000	0.000
62	A	107	LEU	0	-0.011	0.018	31.714	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	108	PHE	0	0.014	-0.015	33.524	0.335	0.335	0.000	0.000	0.000	0.000
64	A	109	GLY	0	0.006	-0.005	35.064	-0.235	-0.235	0.000	0.000	0.000	0.000
65	A	110	HIS	0	0.016	-0.004	32.581	0.198	0.198	0.000	0.000	0.000	0.000
66	A	111	THR	0	0.057	0.021	30.857	0.166	0.166	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.050	0.054	33.099	0.077	0.077	0.000	0.000	0.000	0.000
68	A	113	SER	0	-0.019	-0.017	36.580	0.265	0.265	0.000	0.000	0.000	0.000
69	A	114	LEU	0	-0.023	-0.016	31.898	0.162	0.162	0.000	0.000	0.000	0.000
70	A	115	PHE	0	0.038	0.007	31.692	0.101	0.101	0.000	0.000	0.000	0.000
71	A	116	GLN	0	-0.007	-0.006	37.178	0.199	0.199	0.000	0.000	0.000	0.000
72	A	117	LYS	1	0.926	0.969	40.110	7.736	7.736	0.000	0.000	0.000	0.000
73	A	118	THR	0	-0.011	0.006	36.630	0.166	0.166	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.035	0.019	34.068	0.055	0.055	0.000	0.000	0.000	0.000
75	A	120	PRO	0	0.045	0.037	38.384	0.073	0.073	0.000	0.000	0.000	0.000
76	A	121	SER	0	-0.059	-0.033	41.685	0.234	0.234	0.000	0.000	0.000	0.000
77	A	122	PHE	0	-0.102	-0.062	36.062	0.005	0.005	0.000	0.000	0.000	0.000
78	A	123	GLY	0	0.018	0.006	40.882	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	124	ILE	0	-0.042	-0.008	36.248	0.000	0.000	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.836	-0.907	40.132	-7.281	-7.281	0.000	0.000	0.000	0.000
81	A	126	VAL	0	-0.033	-0.025	37.268	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	127	ARG	1	0.767	0.867	38.450	7.817	7.817	0.000	0.000	0.000	0.000
83	A	128	PHE	0	-0.044	-0.033	37.405	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	129	VAL	0	0.023	0.008	35.236	0.212	0.212	0.000	0.000	0.000	0.000
85	A	130	ASP	-1	-0.806	-0.909	35.709	-8.445	-8.445	0.000	0.000	0.000	0.000
86	A	131	VAL	0	-0.034	-0.023	30.472	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	132	MET	0	-0.043	-0.021	30.239	-0.376	-0.376	0.000	0.000	0.000	0.000
88	A	133	ASP	-1	-0.882	-0.932	33.081	-7.782	-7.782	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.008	-0.024	31.971	0.067	0.067	0.000	0.000	0.000	0.000
90	A	135	LEU	0	0.035	0.016	33.778	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	136	ALA	0	-0.006	0.010	37.413	0.109	0.109	0.000	0.000	0.000	0.000
92	A	137	VAL	0	-0.034	-0.019	32.063	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	138	GLU	-1	-0.958	-0.986	35.470	-8.027	-8.027	0.000	0.000	0.000	0.000
94	A	139	HIS	0	-0.025	-0.024	36.452	0.039	0.039	0.000	0.000	0.000	0.000
95	A	140	ALA	0	-0.024	0.013	37.653	0.132	0.132	0.000	0.000	0.000	0.000
96	A	141	CYS	0	-0.055	-0.003	35.022	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	142	ASP	-1	-0.742	-0.858	37.746	-7.450	-7.450	0.000	0.000	0.000	0.000
98	A	143	GLU	-1	-0.891	-0.952	38.451	-7.547	-7.547	0.000	0.000	0.000	0.000
99	A	144	THR	0	-0.055	-0.044	39.127	-0.182	-0.182	0.000	0.000	0.000	0.000
100	A	145	THR	0	-0.045	-0.015	34.783	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	146	LYS	1	0.863	0.931	33.424	8.424	8.424	0.000	0.000	0.000	0.000
102	A	147	LEU	0	-0.035	-0.030	29.550	-0.352	-0.352	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.039	0.040	28.884	0.341	0.341	0.000	0.000	0.000	0.000
104	A	149	PHE	0	-0.046	-0.039	26.724	-0.469	-0.469	0.000	0.000	0.000	0.000
105	A	150	LEU	0	0.029	0.008	26.515	0.373	0.373	0.000	0.000	0.000	0.000
106	A	151	GLU	-1	-0.936	-0.971	25.685	-10.921	-10.921	0.000	0.000	0.000	0.000
107	A	152	THR	0	-0.026	-0.002	20.810	0.288	0.288	0.000	0.000	0.000	0.000
108	A	153	ILE	0	-0.034	-0.020	22.857	0.084	0.084	0.000	0.000	0.000	0.000
109	A	154	SER	0	0.053	0.054	26.288	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	155	ASN	0	0.040	0.020	29.786	0.255	0.255	0.000	0.000	0.000	0.000
111	A	156	PRO	0	0.034	-0.006	31.512	0.135	0.135	0.000	0.000	0.000	0.000
112	A	157	GLN	0	-0.044	-0.032	33.255	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.044	-0.001	28.458	0.017	0.017	0.000	0.000	0.000	0.000
114	A	159	GLN	0	0.011	0.006	29.336	-0.121	-0.121	0.000	0.000	0.000	0.000
115	A	160	VAL	0	-0.035	-0.016	24.206	-0.321	-0.321	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.055	0.025	27.149	0.210	0.210	0.000	0.000	0.000	0.000
117	A	162	ASP	-1	-0.878	-0.946	25.069	-11.196	-11.196	0.000	0.000	0.000	0.000
118	A	163	LEU	0	0.016	-0.004	20.811	0.123	0.123	0.000	0.000	0.000	0.000
119	A	164	GLU	-1	-0.885	-0.929	21.572	-12.179	-12.179	0.000	0.000	0.000	0.000
120	A	165	ALA	0	-0.053	-0.016	23.359	0.205	0.205	0.000	0.000	0.000	0.000
121	A	166	LEU	0	0.012	-0.012	26.990	0.231	0.231	0.000	0.000	0.000	0.000
122	A	167	SER	0	-0.061	-0.028	23.895	0.060	0.060	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.962	0.982	24.425	10.950	10.950	0.000	0.000	0.000	0.000
124	A	169	VAL	0	-0.025	0.002	27.794	0.217	0.217	0.000	0.000	0.000	0.000
125	A	170	VAL	0	0.028	0.012	27.942	0.235	0.235	0.000	0.000	0.000	0.000
126	A	171	HIS	0	-0.068	-0.059	23.301	0.249	0.249	0.000	0.000	0.000	0.000
127	A	172	ALA	0	-0.049	-0.013	28.951	0.069	0.069	0.000	0.000	0.000	0.000
128	A	173	LYS	1	0.862	0.944	31.941	8.381	8.381	0.000	0.000	0.000	0.000
129	A	174	GLY	0	-0.029	-0.006	31.115	0.130	0.130	0.000	0.000	0.000	0.000
130	A	175	ILE	0	-0.055	-0.017	30.994	0.012	0.012	0.000	0.000	0.000	0.000
131	A	176	PRO	0	-0.004	-0.007	26.607	-0.247	-0.247	0.000	0.000	0.000	0.000
132	A	177	LEU	0	-0.008	-0.006	23.501	0.366	0.366	0.000	0.000	0.000	0.000
133	A	178	VAL	0	-0.047	-0.028	24.240	-0.603	-0.603	0.000	0.000	0.000	0.000
134	A	179	VAL	0	0.021	0.002	22.130	0.402	0.402	0.000	0.000	0.000	0.000
135	A	180	ASP	-1	-0.808	-0.878	22.325	-13.244	-13.244	0.000	0.000	0.000	0.000
136	A	181	THR	0	-0.030	-0.083	18.113	0.463	0.463	0.000	0.000	0.000	0.000
137	A	182	THR	0	-0.055	-0.074	19.901	-0.607	-0.607	0.000	0.000	0.000	0.000
138	A	183	MET	0	-0.091	-0.040	21.383	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	184	THR	0	-0.030	-0.022	18.511	0.243	0.243	0.000	0.000	0.000	0.000
140	A	185	PRO	0	0.058	0.044	15.856	-0.428	-0.428	0.000	0.000	0.000	0.000
141	A	186	PRO	0	0.085	0.026	11.610	-0.510	-0.510	0.000	0.000	0.000	0.000
142	A	187	TYR	0	-0.171	-0.158	9.813	-1.400	-1.400	0.000	0.000	0.000	0.000
143	A	188	LEU	0	-0.042	-0.030	11.827	0.070	0.070	0.000	0.000	0.000	0.000
144	A	189	LEU	0	0.043	0.043	14.057	0.895	0.895	0.000	0.000	0.000	0.000
145	A	190	GLU	-1	-0.833	-0.895	9.431	-23.861	-23.861	0.000	0.000	0.000	0.000
146	A	191	ALA	0	0.054	0.011	12.974	0.658	0.658	0.000	0.000	0.000	0.000
147	A	192	LYS	1	0.975	1.003	13.595	20.168	20.168	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.814	0.876	10.855	19.536	19.536	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.034	-0.004	15.687	0.553	0.553	0.000	0.000	0.000	0.000
150	A	195	GLY	0	0.044	0.018	18.814	0.630	0.630	0.000	0.000	0.000	0.000
151	A	196	VAL	0	-0.019	-0.012	19.207	0.399	0.399	0.000	0.000	0.000	0.000
152	A	197	ASP	-1	-0.780	-0.875	19.660	-13.397	-13.397	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.055	-0.029	20.544	-0.666	-0.666	0.000	0.000	0.000	0.000
154	A	199	GLU	-1	-0.785	-0.835	16.243	-17.652	-17.652	0.000	0.000	0.000	0.000
155	A	200	VAL	0	-0.039	-0.022	19.605	-0.387	-0.387	0.000	0.000	0.000	0.000
156	A	201	LEU	0	-0.001	0.017	16.901	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.003	-0.015	21.190	0.235	0.235	0.000	0.000	0.000	0.000
158	A	203	SER	0	-0.057	-0.025	18.989	-0.692	-0.692	0.000	0.000	0.000	0.000
159	A	204	THR	0	-0.006	-0.018	17.488	0.758	0.758	0.000	0.000	0.000	0.000
160	A	205	LYS	1	0.853	0.926	20.455	12.175	12.175	0.000	0.000	0.000	0.000
161	A	206	PHE	0	0.018	0.007	18.845	-0.168	-0.168	0.000	0.000	0.000	0.000
162	A	207	ILE	0	0.017	0.015	24.842	0.285	0.285	0.000	0.000	0.000	0.000
163	A	208	SER	0	-0.019	-0.006	28.487	-0.088	-0.088	0.000	0.000	0.000	0.000
164	A	209	GLY	0	0.020	-0.007	30.437	0.192	0.192	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.011	0.009	32.915	0.214	0.214	0.000	0.000	0.000	0.000
166	A	211	GLY	0	0.032	0.034	32.750	0.146	0.146	0.000	0.000	0.000	0.000
167	A	212	THR	0	-0.056	-0.041	27.774	-0.292	-0.292	0.000	0.000	0.000	0.000
168	A	213	SER	0	-0.008	0.005	25.027	0.127	0.127	0.000	0.000	0.000	0.000
169	A	214	VAL	0	-0.002	-0.012	24.805	-0.403	-0.403	0.000	0.000	0.000	0.000
170	A	215	GLY	0	0.040	0.008	21.870	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	216	GLY	0	-0.037	0.003	22.039	0.236	0.236	0.000	0.000	0.000	0.000
172	A	217	VAL	0	-0.028	-0.005	15.861	-0.471	-0.471	0.000	0.000	0.000	0.000
173	A	218	LEU	0	0.038	0.026	19.182	0.573	0.573	0.000	0.000	0.000	0.000
174	A	219	ILE	0	-0.014	-0.023	14.779	-0.802	-0.802	0.000	0.000	0.000	0.000
175	A	220	ASP	-1	-0.758	-0.872	17.285	-14.444	-14.444	0.000	0.000	0.000	0.000
176	A	221	HIS	0	0.015	-0.027	13.985	-1.906	-1.906	0.000	0.000	0.000	0.000
177	A	222	GLY	0	-0.082	-0.038	16.456	-0.682	-0.682	0.000	0.000	0.000	0.000
178	A	223	LEU	0	-0.056	-0.016	17.929	-0.180	-0.180	0.000	0.000	0.000	0.000
179	A	224	PHE	0	0.052	0.027	20.445	0.482	0.482	0.000	0.000	0.000	0.000
180	A	225	GLU	-1	-0.915	-0.950	23.908	-12.466	-12.466	0.000	0.000	0.000	0.000
181	A	226	TRP	0	0.003	-0.039	22.187	0.987	0.987	0.000	0.000	0.000	0.000
182	A	227	LYS	1	0.891	0.954	27.443	11.093	11.093	0.000	0.000	0.000	0.000
183	A	228	SER	0	-0.061	-0.019	30.054	0.433	0.433	0.000	0.000	0.000	0.000
184	A	229	LEU	0	0.048	0.033	29.525	0.308	0.308	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.019	-0.006	32.903	-0.105	-0.105	0.000	0.000	0.000	0.000
186	A	231	SER	0	-0.023	-0.005	32.034	0.006	0.006	0.000	0.000	0.000	0.000
187	A	232	LEU	0	0.039	0.002	27.165	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	233	ALA	0	0.016	0.026	30.419	-0.255	-0.255	0.000	0.000	0.000	0.000
189	A	234	PRO	0	0.002	-0.005	32.599	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	235	TYR	0	-0.063	-0.077	28.508	-0.124	-0.124	0.000	0.000	0.000	0.000
191	A	236	TYR	0	-0.026	-0.002	26.433	-0.258	-0.258	0.000	0.000	0.000	0.000
192	A	237	ALA	0	-0.008	0.001	28.959	-0.219	-0.219	0.000	0.000	0.000	0.000
193	A	238	LYS	1	0.922	0.976	28.093	10.644	10.644	0.000	0.000	0.000	0.000
194	A	239	ALA	0	-0.021	-0.020	24.555	-0.257	-0.257	0.000	0.000	0.000	0.000
195	A	240	GLY	0	0.043	0.027	24.171	-0.623	-0.623	0.000	0.000	0.000	0.000
196	A	241	PRO	0	0.023	-0.016	21.069	0.210	0.210	0.000	0.000	0.000	0.000
197	A	242	MET	0	-0.006	0.010	17.745	-0.474	-0.474	0.000	0.000	0.000	0.000
198	A	243	ALA	0	-0.008	0.002	22.232	0.177	0.177	0.000	0.000	0.000	0.000
199	A	244	PHE	0	0.072	0.033	22.985	0.268	0.268	0.000	0.000	0.000	0.000
200	A	245	LEU	0	0.021	0.010	18.001	0.218	0.218	0.000	0.000	0.000	0.000
201	A	246	TYR	0	-0.066	-0.032	22.322	0.061	0.061	0.000	0.000	0.000	0.000
202	A	247	LYS	1	0.931	0.987	24.756	10.094	10.094	0.000	0.000	0.000	0.000
203	A	248	ALA	0	0.037	0.035	23.862	0.209	0.209	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.850	0.908	17.841	16.108	16.108	0.000	0.000	0.000	0.000
205	A	250	LYS	1	0.882	0.923	22.685	13.256	13.256	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.842	-0.877	27.239	-9.292	-9.292	0.000	0.000	0.000	0.000
207	A	252	VAL	0	0.009	0.010	28.379	0.229	0.229	0.000	0.000	0.000	0.000
208	A	253	PHE	0	-0.017	-0.015	24.251	0.147	0.147	0.000	0.000	0.000	0.000
209	A	254	GLN	0	-0.063	-0.045	27.666	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	255	ASN	0	-0.007	0.000	29.277	0.174	0.174	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.021	-0.003	31.201	0.279	0.279	0.000	0.000	0.000	0.000
212	A	257	GLY	0	0.006	0.020	29.794	0.115	0.115	0.000	0.000	0.000	0.000
213	A	258	PRO	0	-0.003	0.020	26.875	0.037	0.037	0.000	0.000	0.000	0.000
214	A	259	SER	0	0.001	-0.023	25.801	-0.624	-0.624	0.000	0.000	0.000	0.000
215	A	260	LEU	0	-0.017	0.000	19.384	0.291	0.291	0.000	0.000	0.000	0.000
216	A	261	SER	0	-0.006	-0.007	23.265	-0.182	-0.182	0.000	0.000	0.000	0.000
217	A	262	PRO	0	0.097	0.030	20.935	-0.543	-0.543	0.000	0.000	0.000	0.000
218	A	263	HIS	0	0.014	0.008	20.667	-0.882	-0.882	0.000	0.000	0.000	0.000
219	A	264	ASN	0	-0.017	-0.011	21.801	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	265	ALA	0	0.020	0.015	17.545	-0.501	-0.501	0.000	0.000	0.000	0.000
221	A	266	TYR	0	0.031	0.016	16.835	-1.178	-1.178	0.000	0.000	0.000	0.000
222	A	267	LEU	0	0.008	0.007	16.831	-0.831	-0.831	0.000	0.000	0.000	0.000
223	A	268	GLN	0	0.007	-0.007	16.821	-0.927	-0.927	0.000	0.000	0.000	0.000
224	A	269	SER	0	0.018	0.002	12.722	-0.829	-0.829	0.000	0.000	0.000	0.000
225	A	270	LEU	0	0.038	0.020	12.769	-1.393	-1.393	0.000	0.000	0.000	0.000
226	A	271	GLY	0	-0.053	-0.022	14.867	-0.232	-0.232	0.000	0.000	0.000	0.000
227	A	272	LEU	0	-0.060	-0.043	10.777	-0.343	-0.343	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.876	-0.916	10.165	-26.341	-26.341	0.000	0.000	0.000	0.000
229	A	274	THR	0	0.013	0.018	11.697	-0.177	-0.177	0.000	0.000	0.000	0.000
230	A	275	MET	0	-0.023	-0.006	12.701	0.826	0.826	0.000	0.000	0.000	0.000
231	A	276	ALA	0	0.000	0.006	10.566	0.965	0.965	0.000	0.000	0.000	0.000
232	A	277	LEU	0	0.012	0.001	12.729	1.069	1.069	0.000	0.000	0.000	0.000
233	A	278	ARG	1	0.909	0.957	15.224	18.097	18.097	0.000	0.000	0.000	0.000
234	A	279	ILE	0	0.026	0.006	15.043	0.923	0.923	0.000	0.000	0.000	0.000
235	A	280	GLU	-1	-0.723	-0.767	13.969	-16.589	-16.589	0.000	0.000	0.000	0.000
236	A	281	ARG	1	0.877	0.967	16.827	13.657	13.657	0.000	0.000	0.000	0.000
237	A	282	SER	0	-0.009	0.008	20.157	0.579	0.579	0.000	0.000	0.000	0.000
238	A	283	CYS	0	-0.044	-0.016	19.011	0.580	0.580	0.000	0.000	0.000	0.000
239	A	284	GLN	0	-0.044	-0.040	17.408	1.067	1.067	0.000	0.000	0.000	0.000
240	A	285	ASN	0	-0.029	-0.010	21.780	0.506	0.506	0.000	0.000	0.000	0.000
241	A	286	ALA	0	-0.014	-0.008	24.388	0.479	0.479	0.000	0.000	0.000	0.000
242	A	287	GLN	0	0.019	0.006	20.828	0.271	0.271	0.000	0.000	0.000	0.000
243	A	288	GLU	-1	-0.806	-0.879	25.181	-9.475	-9.475	0.000	0.000	0.000	0.000
244	A	289	LEU	0	-0.024	-0.024	27.273	0.446	0.446	0.000	0.000	0.000	0.000
245	A	290	ALA	0	0.013	0.010	28.639	0.350	0.350	0.000	0.000	0.000	0.000
246	A	291	HIS	0	0.008	-0.003	29.036	0.305	0.305	0.000	0.000	0.000	0.000
247	A	292	TRP	0	0.035	0.009	30.803	0.220	0.220	0.000	0.000	0.000	0.000
248	A	293	LEU	0	-0.016	-0.013	32.803	0.306	0.306	0.000	0.000	0.000	0.000
249	A	294	LEU	0	-0.012	0.005	33.241	0.270	0.270	0.000	0.000	0.000	0.000
250	A	295	SER	0	-0.122	-0.057	36.184	0.232	0.232	0.000	0.000	0.000	0.000
251	A	296	ILE	0	-0.028	-0.006	37.796	0.206	0.206	0.000	0.000	0.000	0.000
252	A	297	PRO	0	0.034	0.019	40.315	0.041	0.041	0.000	0.000	0.000	0.000
253	A	298	GLN	0	-0.026	-0.022	43.008	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	299	VAL	0	-0.006	0.006	37.529	0.006	0.006	0.000	0.000	0.000	0.000
255	A	300	LYS	1	0.933	0.959	40.677	6.766	6.766	0.000	0.000	0.000	0.000
256	A	301	CYS	0	-0.034	-0.027	38.449	-0.094	-0.094	0.000	0.000	0.000	0.000
257	A	302	VAL	0	0.019	0.023	32.651	-0.124	-0.124	0.000	0.000	0.000	0.000
258	A	303	ASN	0	-0.028	-0.027	31.767	-0.167	-0.167	0.000	0.000	0.000	0.000
259	A	304	HIS	0	0.082	0.018	23.922	0.039	0.039	0.000	0.000	0.000	0.000
260	A	305	PRO	0	0.003	0.009	25.015	0.119	0.119	0.000	0.000	0.000	0.000
261	A	306	SER	0	-0.055	-0.034	24.094	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	307	LEU	0	0.013	0.010	25.438	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	308	PRO	0	-0.018	-0.034	28.737	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	309	ASP	-1	-0.909	-0.939	30.076	-8.452	-8.452	0.000	0.000	0.000	0.000
265	A	310	SER	0	0.004	0.009	29.328	0.115	0.115	0.000	0.000	0.000	0.000
266	A	311	PRO	0	0.021	-0.001	30.858	-0.092	-0.092	0.000	0.000	0.000	0.000
267	A	312	PHE	0	0.023	-0.009	27.444	-0.088	-0.088	0.000	0.000	0.000	0.000
268	A	313	TYR	0	0.054	0.060	25.489	-0.480	-0.480	0.000	0.000	0.000	0.000
269	A	314	ALA	0	-0.052	-0.040	24.893	-0.381	-0.381	0.000	0.000	0.000	0.000
270	A	315	ILE	0	0.019	0.018	23.408	-0.373	-0.373	0.000	0.000	0.000	0.000
271	A	316	ALA	0	0.049	0.018	22.198	-0.560	-0.560	0.000	0.000	0.000	0.000
272	A	317	LYS	1	0.871	0.948	20.368	10.312	10.312	0.000	0.000	0.000	0.000
273	A	318	ARG	1	0.925	0.961	18.955	10.796	10.796	0.000	0.000	0.000	0.000
274	A	319	GLN	0	0.000	0.000	17.980	-0.349	-0.349	0.000	0.000	0.000	0.000
275	A	320	PHE	0	-0.016	-0.008	16.688	-0.695	-0.695	0.000	0.000	0.000	0.000
276	A	321	ARG	1	0.847	0.945	8.850	21.051	21.051	0.000	0.000	0.000	0.000
277	A	322	TYR	0	-0.023	-0.045	15.374	0.659	0.659	0.000	0.000	0.000	0.000
278	A	323	ALA	0	-0.005	0.005	18.772	-0.338	-0.338	0.000	0.000	0.000	0.000
279	A	324	GLY	0	0.042	0.012	20.507	0.428	0.428	0.000	0.000	0.000	0.000
280	A	325	SER	0	-0.011	-0.008	22.117	0.265	0.265	0.000	0.000	0.000	0.000
281	A	326	ILE	0	-0.027	-0.013	24.084	0.346	0.346	0.000	0.000	0.000	0.000
282	A	327	LEU	0	0.036	0.031	27.502	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	328	THR	0	-0.014	-0.026	30.075	0.004	0.004	0.000	0.000	0.000	0.000
284	A	329	PHE	0	0.013	0.012	33.802	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	330	GLU	-1	-0.876	-0.935	36.830	-7.210	-7.210	0.000	0.000	0.000	0.000
286	A	331	LEU	0	0.015	0.014	40.631	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	332	GLU	-1	-0.965	-0.988	43.427	-6.195	-6.195	0.000	0.000	0.000	0.000
288	A	333	SER	0	0.041	0.015	46.938	0.040	0.040	0.000	0.000	0.000	0.000
289	A	334	LYS	1	0.977	0.998	46.247	6.393	6.393	0.000	0.000	0.000	0.000
290	A	335	GLU	-1	-0.889	-0.962	46.782	-6.267	-6.267	0.000	0.000	0.000	0.000
291	A	336	ALA	0	-0.037	-0.014	47.128	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	337	SER	0	0.001	-0.009	42.739	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	338	TYR	0	-0.029	-0.061	43.476	-0.165	-0.165	0.000	0.000	0.000	0.000
294	A	339	ARG	1	0.929	0.973	45.417	6.206	6.206	0.000	0.000	0.000	0.000
295	A	340	PHE	0	0.052	0.032	38.066	-0.054	-0.054	0.000	0.000	0.000	0.000
296	A	341	MET	0	-0.034	-0.001	38.441	-0.090	-0.090	0.000	0.000	0.000	0.000
297	A	342	ASP	-1	-0.928	-0.946	41.873	-7.023	-7.023	0.000	0.000	0.000	0.000
298	A	343	ALA	0	-0.018	0.004	44.292	0.022	0.022	0.000	0.000	0.000	0.000
299	A	344	LEU	0	-0.067	-0.005	37.476	-0.072	-0.072	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.876	0.918	39.608	7.349	7.349	0.000	0.000	0.000	0.000
301	A	346	LEU	0	-0.092	-0.026	33.503	-0.086	-0.086	0.000	0.000	0.000	0.000
302	A	347	ILE	0	-0.025	-0.010	33.079	-0.215	-0.215	0.000	0.000	0.000	0.000
303	A	348	ARG	1	0.968	0.985	34.306	9.293	9.293	0.000	0.000	0.000	0.000
304	A	349	ARG	1	0.887	0.926	35.525	7.192	7.192	0.000	0.000	0.000	0.000
305	A	350	ALA	0	-0.035	-0.021	34.176	0.025	0.025	0.000	0.000	0.000	0.000
306	A	351	THR	0	0.026	0.000	34.291	0.016	0.016	0.000	0.000	0.000	0.000
307	A	352	ASN	0	-0.005	0.028	27.822	-0.281	-0.281	0.000	0.000	0.000	0.000
308	A	353	ILE	0	0.041	0.020	26.764	0.225	0.225	0.000	0.000	0.000	0.000
309	A	354	HIS	0	0.013	-0.014	22.936	-0.285	-0.285	0.000	0.000	0.000	0.000
310	A	355	ASP	-1	-0.919	-0.933	23.847	-11.871	-11.871	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.007	-0.013	22.387	-0.479	-0.479	0.000	0.000	0.000	0.000
312	A	357	LYS	1	0.914	0.961	25.156	10.785	10.785	0.000	0.000	0.000	0.000
313	A	358	SER	0	0.019	-0.025	28.780	-0.173	-0.173	0.000	0.000	0.000	0.000
314	A	359	LEU	0	-0.085	-0.035	30.125	0.326	0.326	0.000	0.000	0.000	0.000
315	A	360	ILE	0	0.041	0.022	32.312	-0.127	-0.127	0.000	0.000	0.000	0.000
316	A	361	LEU	0	-0.026	-0.049	35.047	0.164	0.164	0.000	0.000	0.000	0.000
317	A	362	SER	0	0.068	0.038	37.437	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	363	PRO	0	-0.018	-0.015	36.577	0.107	0.107	0.000	0.000	0.000	0.000
319	A	364	TYR	0	0.083	0.057	39.123	0.147	0.147	0.000	0.000	0.000	0.000
320	A	365	HIS	0	-0.021	0.012	42.750	0.138	0.138	0.000	0.000	0.000	0.000
321	A	366	VAL	0	-0.019	0.002	39.615	0.078	0.078	0.000	0.000	0.000	0.000
322	A	367	ILE	0	-0.058	-0.025	40.777	-0.051	-0.051	0.000	0.000	0.000	0.000
323	A	377	LEU	0	0.054	0.014	40.220	0.005	0.005	0.000	0.000	0.000	0.000
324	A	378	LYS	1	0.950	0.976	41.598	6.667	6.667	0.000	0.000	0.000	0.000
325	A	379	LEU	0	-0.070	-0.043	43.128	0.016	0.016	0.000	0.000	0.000	0.000
326	A	380	GLU	-1	-0.776	-0.858	39.804	-7.586	-7.586	0.000	0.000	0.000	0.000
327	A	381	ILE	0	-0.036	-0.013	38.730	-0.137	-0.137	0.000	0.000	0.000	0.000
328	A	382	SER	0	0.054	0.029	41.541	0.202	0.202	0.000	0.000	0.000	0.000
329	A	383	PRO	0	-0.033	-0.044	42.639	-0.134	-0.134	0.000	0.000	0.000	0.000
330	A	384	ALA	0	0.031	0.023	44.087	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	385	MET	0	-0.048	0.025	37.252	-0.179	-0.179	0.000	0.000	0.000	0.000
332	A	386	MET	0	-0.032	-0.017	37.687	0.038	0.038	0.000	0.000	0.000	0.000
333	A	387	ARG	1	0.945	0.964	31.071	9.340	9.340	0.000	0.000	0.000	0.000
334	A	388	LEU	0	-0.001	-0.005	30.907	0.055	0.055	0.000	0.000	0.000	0.000
335	A	389	SER	0	-0.012	-0.019	27.554	-0.391	-0.391	0.000	0.000	0.000	0.000
336	A	390	VAL	0	-0.004	0.002	25.941	0.181	0.181	0.000	0.000	0.000	0.000
337	A	391	GLY	0	0.030	0.018	25.298	-0.511	-0.511	0.000	0.000	0.000	0.000
338	A	392	ILE	0	-0.055	-0.070	21.369	-0.255	-0.255	0.000	0.000	0.000	0.000
339	A	393	GLU	-1	-0.751	-0.847	24.428	-10.986	-10.986	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.863	-0.920	26.332	-11.713	-11.713	0.000	0.000	0.000	0.000
341	A	395	ILE	0	-0.002	0.002	26.848	0.356	0.356	0.000	0.000	0.000	0.000
342	A	396	GLU	-1	-0.915	-0.972	28.612	-9.964	-9.964	0.000	0.000	0.000	0.000
343	A	397	ASP	-1	-0.853	-0.924	31.320	-9.194	-9.194	0.000	0.000	0.000	0.000
344	A	398	LEU	0	-0.058	-0.026	28.576	0.268	0.268	0.000	0.000	0.000	0.000
345	A	399	LYS	1	0.808	0.875	30.725	9.651	9.651	0.000	0.000	0.000	0.000
346	A	400	GLU	-1	-0.930	-0.966	34.345	-7.530	-7.530	0.000	0.000	0.000	0.000
347	A	401	ASP	-1	-0.733	-0.859	36.143	-8.032	-8.032	0.000	0.000	0.000	0.000
348	A	402	ILE	0	-0.008	-0.005	33.951	0.214	0.214	0.000	0.000	0.000	0.000
349	A	403	LEU	0	0.004	-0.013	37.928	0.212	0.212	0.000	0.000	0.000	0.000
350	A	404	GLN	0	-0.006	0.008	40.402	0.421	0.421	0.000	0.000	0.000	0.000
351	A	405	ALA	0	-0.051	-0.016	41.084	0.181	0.181	0.000	0.000	0.000	0.000
352	A	406	LEU	0	-0.047	-0.028	40.768	0.150	0.150	0.000	0.000	0.000	0.000
353	A	407	CYS	0	-0.109	-0.035	44.223	0.287	0.287	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)