FMO DATABASE

FMODB ID: MV1GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5590620.661205
FMO2-HF: Nuclear repulsion	5454771.837716
FMO2-HF: Total energy	-135848.82349
FMO2-MP2: Total energy	-136245.889668

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.
-94.239	-86.528	24.029	-12.98	-18.762	-0.117

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 : 0.946 / q_NPA : 0.977

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	0.081	0.039	3.554	-10.257	-7.903	0.002	-1.265	-1.091	0.004
4	A	5	THR	0	0.086	0.027	5.811	-3.108	-3.108	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.016	0.004	2.944	-6.331	-4.226	0.291	-0.952	-1.443	-0.006
6	A	7	ARG	1	0.786	0.881	2.074	24.720	24.682	12.072	-4.026	-8.009	-0.030
7	A	8	ALA	0	0.011	0.029	3.161	5.128	4.380	0.104	0.913	-0.269	-0.001
8	A	9	LEU	0	-0.005	0.008	5.277	2.072	2.072	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.021	0.004	2.314	0.413	2.383	1.401	-1.497	-1.875	-0.002
10	A	11	VAL	0	0.056	0.024	1.912	-43.999	-43.326	10.023	-5.767	-4.929	-0.084
11	A	12	PRO	0	-0.021	0.000	3.763	3.030	3.517	0.006	-0.072	-0.422	0.000
12	A	57	SER	0	0.015	-0.007	21.893	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	58	ASN	0	0.018	-0.010	20.896	0.130	0.130	0.000	0.000	0.000	0.000
14	A	59	PRO	0	0.073	0.041	16.813	-0.459	-0.459	0.000	0.000	0.000	0.000
15	A	60	THR	0	0.012	0.011	15.745	-1.130	-1.130	0.000	0.000	0.000	0.000
16	A	61	VAL	0	0.005	0.005	16.175	-0.736	-0.736	0.000	0.000	0.000	0.000
17	A	62	GLU	-1	-0.876	-0.921	13.883	-20.446	-20.446	0.000	0.000	0.000	0.000
18	A	63	ASP	-1	-0.826	-0.888	11.189	-27.304	-27.304	0.000	0.000	0.000	0.000
19	A	64	LEU	0	0.019	0.019	11.098	-2.253	-2.253	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.756	-0.875	12.264	-18.418	-18.418	0.000	0.000	0.000	0.000
21	A	66	GLN	0	-0.036	-0.028	9.603	-2.175	-2.175	0.000	0.000	0.000	0.000
22	A	67	ARG	1	0.761	0.848	7.445	25.692	25.692	0.000	0.000	0.000	0.000
23	A	68	LEU	0	0.013	0.005	8.336	-2.231	-2.231	0.000	0.000	0.000	0.000
24	A	69	LYS	1	0.871	0.956	10.461	24.289	24.289	0.000	0.000	0.000	0.000
25	A	70	ASN	0	-0.036	-0.012	2.791	-0.807	0.101	0.130	-0.314	-0.724	0.002
26	A	71	LEU	0	-0.049	-0.027	5.789	-3.323	-3.323	0.000	0.000	0.000	0.000
27	A	72	THR	0	-0.037	-0.038	7.797	0.933	0.933	0.000	0.000	0.000	0.000
28	A	73	GLY	0	-0.020	0.003	8.535	0.897	0.897	0.000	0.000	0.000	0.000
29	A	74	ALA	0	-0.007	0.015	9.214	1.770	1.770	0.000	0.000	0.000	0.000
30	A	75	LEU	0	-0.009	0.000	12.474	-1.237	-1.237	0.000	0.000	0.000	0.000
31	A	76	GLY	0	-0.028	-0.041	14.642	-0.566	-0.566	0.000	0.000	0.000	0.000
32	A	77	VAL	0	-0.009	0.007	13.641	0.307	0.307	0.000	0.000	0.000	0.000
33	A	78	LEU	0	-0.020	-0.003	16.747	0.366	0.366	0.000	0.000	0.000	0.000
34	A	79	ALA	0	-0.006	0.003	17.476	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.020	-0.013	19.586	0.546	0.546	0.000	0.000	0.000	0.000
36	A	81	GLY	0	0.025	0.001	22.860	-0.310	-0.310	0.000	0.000	0.000	0.000
37	A	82	SER	0	-0.046	-0.034	25.246	0.215	0.215	0.000	0.000	0.000	0.000
38	A	83	GLY	0	0.113	0.052	24.311	-0.172	-0.172	0.000	0.000	0.000	0.000
39	A	84	MET	0	-0.028	0.002	25.217	0.001	0.001	0.000	0.000	0.000	0.000
40	A	85	ALA	0	0.023	0.032	26.671	0.237	0.237	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.008	0.023	23.184	0.048	0.048	0.000	0.000	0.000	0.000
42	A	87	ILE	0	0.041	0.020	25.142	0.014	0.014	0.000	0.000	0.000	0.000
43	A	88	SER	0	-0.023	-0.025	27.527	0.156	0.156	0.000	0.000	0.000	0.000
44	A	89	THR	0	-0.001	-0.014	25.889	0.216	0.216	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.005	0.002	25.015	0.064	0.064	0.000	0.000	0.000	0.000
46	A	91	ILE	0	0.013	0.012	26.777	0.133	0.133	0.000	0.000	0.000	0.000
47	A	92	LEU	0	0.012	-0.002	30.346	0.205	0.205	0.000	0.000	0.000	0.000
48	A	93	THR	0	-0.081	-0.042	26.635	0.095	0.095	0.000	0.000	0.000	0.000
49	A	94	LEU	0	-0.032	-0.006	27.490	0.094	0.094	0.000	0.000	0.000	0.000
50	A	95	ALA	0	-0.004	0.006	31.183	0.268	0.268	0.000	0.000	0.000	0.000
51	A	96	ARG	1	0.834	0.880	34.673	8.396	8.396	0.000	0.000	0.000	0.000
52	A	97	ALA	0	0.036	0.013	37.836	0.069	0.069	0.000	0.000	0.000	0.000
53	A	98	GLY	0	-0.031	-0.009	41.615	0.062	0.062	0.000	0.000	0.000	0.000
54	A	99	ASP	-1	-0.845	-0.891	37.384	-8.468	-8.468	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.008	-0.014	38.240	0.028	0.028	0.000	0.000	0.000	0.000
56	A	101	VAL	0	-0.045	-0.026	33.846	-0.304	-0.304	0.000	0.000	0.000	0.000
57	A	102	VAL	0	0.063	0.041	33.986	0.215	0.215	0.000	0.000	0.000	0.000
58	A	103	THR	0	-0.017	-0.021	32.808	-0.465	-0.465	0.000	0.000	0.000	0.000
59	A	104	THR	0	0.028	0.016	31.532	0.179	0.179	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.805	-0.919	33.884	-8.374	-8.374	0.000	0.000	0.000	0.000
61	A	106	ARG	1	0.725	0.830	33.389	8.396	8.396	0.000	0.000	0.000	0.000
62	A	107	LEU	0	-0.024	0.022	31.255	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	108	PHE	0	0.036	-0.003	32.818	0.342	0.342	0.000	0.000	0.000	0.000
64	A	109	GLY	0	0.012	-0.001	35.255	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	110	HIS	0	0.016	-0.009	32.712	0.197	0.197	0.000	0.000	0.000	0.000
66	A	111	THR	0	0.041	0.022	30.945	0.123	0.123	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.037	0.040	33.394	0.078	0.078	0.000	0.000	0.000	0.000
68	A	113	SER	0	-0.011	-0.019	36.609	0.284	0.284	0.000	0.000	0.000	0.000
69	A	114	LEU	0	0.004	0.004	32.132	0.171	0.171	0.000	0.000	0.000	0.000
70	A	115	PHE	0	0.041	0.014	31.625	0.136	0.136	0.000	0.000	0.000	0.000
71	A	116	GLN	0	0.048	0.019	37.291	0.195	0.195	0.000	0.000	0.000	0.000
72	A	117	LYS	1	0.849	0.928	40.302	7.957	7.957	0.000	0.000	0.000	0.000
73	A	118	THR	0	-0.018	0.014	36.606	0.099	0.099	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.041	0.018	34.369	0.034	0.034	0.000	0.000	0.000	0.000
75	A	120	PRO	0	0.040	0.028	38.610	0.083	0.083	0.000	0.000	0.000	0.000
76	A	121	SER	0	-0.061	-0.037	41.918	0.210	0.210	0.000	0.000	0.000	0.000
77	A	122	PHE	0	-0.073	-0.036	36.093	0.031	0.031	0.000	0.000	0.000	0.000
78	A	123	GLY	0	0.023	0.005	41.053	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	124	ILE	0	-0.058	-0.010	35.946	0.016	0.016	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.833	-0.898	40.037	-7.473	-7.473	0.000	0.000	0.000	0.000
81	A	126	VAL	0	-0.036	-0.037	37.331	-0.279	-0.279	0.000	0.000	0.000	0.000
82	A	127	ARG	1	0.744	0.834	38.168	7.854	7.854	0.000	0.000	0.000	0.000
83	A	128	PHE	0	-0.026	-0.028	37.244	-0.231	-0.231	0.000	0.000	0.000	0.000
84	A	129	VAL	0	-0.002	0.000	35.348	0.244	0.244	0.000	0.000	0.000	0.000
85	A	130	ASP	-1	-0.830	-0.914	35.537	-8.649	-8.649	0.000	0.000	0.000	0.000
86	A	131	VAL	0	-0.025	-0.018	30.444	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	132	MET	0	-0.066	-0.030	30.428	-0.396	-0.396	0.000	0.000	0.000	0.000
88	A	133	ASP	-1	-0.845	-0.910	33.016	-7.925	-7.925	0.000	0.000	0.000	0.000
89	A	134	SER	0	0.005	-0.007	32.071	0.021	0.021	0.000	0.000	0.000	0.000
90	A	135	LEU	0	0.007	0.001	33.840	0.014	0.014	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.006	0.001	37.476	0.088	0.088	0.000	0.000	0.000	0.000
92	A	137	VAL	0	-0.004	-0.007	31.964	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	138	GLU	-1	-0.922	-0.962	35.425	-8.025	-8.025	0.000	0.000	0.000	0.000
94	A	139	HIS	0	-0.049	-0.035	36.426	0.101	0.101	0.000	0.000	0.000	0.000
95	A	140	ALA	0	-0.005	0.020	37.647	0.142	0.142	0.000	0.000	0.000	0.000
96	A	141	CYS	0	-0.052	-0.005	34.780	-0.152	-0.152	0.000	0.000	0.000	0.000
97	A	142	ASP	-1	-0.718	-0.802	37.417	-7.478	-7.478	0.000	0.000	0.000	0.000
98	A	143	GLU	-1	-0.860	-0.934	38.032	-7.640	-7.640	0.000	0.000	0.000	0.000
99	A	144	THR	0	-0.059	-0.051	38.790	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	145	THR	0	-0.039	-0.015	34.346	-0.127	-0.127	0.000	0.000	0.000	0.000
101	A	146	LYS	1	0.816	0.905	33.049	8.388	8.388	0.000	0.000	0.000	0.000
102	A	147	LEU	0	-0.052	-0.036	28.976	-0.365	-0.365	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.052	0.043	28.939	0.341	0.341	0.000	0.000	0.000	0.000
104	A	149	PHE	0	-0.035	-0.029	26.701	-0.478	-0.478	0.000	0.000	0.000	0.000
105	A	150	LEU	0	0.026	0.008	26.491	0.392	0.392	0.000	0.000	0.000	0.000
106	A	151	GLU	-1	-0.918	-0.964	26.203	-10.908	-10.908	0.000	0.000	0.000	0.000
107	A	152	THR	0	-0.049	-0.037	21.095	0.282	0.282	0.000	0.000	0.000	0.000
108	A	153	ILE	0	-0.029	-0.008	22.856	0.095	0.095	0.000	0.000	0.000	0.000
109	A	154	SER	0	0.004	0.010	26.255	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	155	ASN	0	0.007	0.004	29.223	0.258	0.258	0.000	0.000	0.000	0.000
111	A	156	PRO	0	0.017	-0.009	31.623	0.148	0.148	0.000	0.000	0.000	0.000
112	A	157	GLN	0	-0.022	-0.025	33.097	-0.174	-0.174	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.036	-0.001	27.966	0.034	0.034	0.000	0.000	0.000	0.000
114	A	159	GLN	0	0.055	0.044	29.251	-0.204	-0.204	0.000	0.000	0.000	0.000
115	A	160	VAL	0	-0.008	-0.010	24.395	-0.330	-0.330	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.067	0.037	27.344	0.207	0.207	0.000	0.000	0.000	0.000
117	A	162	ASP	-1	-0.838	-0.931	25.129	-11.426	-11.426	0.000	0.000	0.000	0.000
118	A	163	LEU	0	0.019	-0.007	21.158	0.157	0.157	0.000	0.000	0.000	0.000
119	A	164	GLU	-1	-0.796	-0.866	20.855	-12.050	-12.050	0.000	0.000	0.000	0.000
120	A	165	ALA	0	-0.040	-0.007	23.304	0.185	0.185	0.000	0.000	0.000	0.000
121	A	166	LEU	0	0.018	0.000	26.760	0.179	0.179	0.000	0.000	0.000	0.000
122	A	167	SER	0	-0.022	-0.010	23.136	0.316	0.316	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.801	0.877	23.801	11.438	11.438	0.000	0.000	0.000	0.000
124	A	169	VAL	0	-0.006	0.003	27.598	0.224	0.224	0.000	0.000	0.000	0.000
125	A	170	VAL	0	-0.001	0.004	28.227	0.255	0.255	0.000	0.000	0.000	0.000
126	A	171	HIS	0	-0.049	-0.054	23.344	0.241	0.241	0.000	0.000	0.000	0.000
127	A	172	ALA	0	-0.048	-0.011	28.997	0.128	0.128	0.000	0.000	0.000	0.000
128	A	173	LYS	1	0.813	0.901	31.886	8.375	8.375	0.000	0.000	0.000	0.000
129	A	174	GLY	0	-0.026	-0.001	31.508	0.151	0.151	0.000	0.000	0.000	0.000
130	A	175	ILE	0	-0.049	-0.017	31.083	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	176	PRO	0	-0.015	-0.012	26.196	-0.183	-0.183	0.000	0.000	0.000	0.000
132	A	177	LEU	0	0.006	0.008	23.514	0.353	0.353	0.000	0.000	0.000	0.000
133	A	178	VAL	0	-0.054	-0.033	24.010	-0.601	-0.601	0.000	0.000	0.000	0.000
134	A	179	VAL	0	0.016	0.001	21.965	0.376	0.376	0.000	0.000	0.000	0.000
135	A	180	ASP	-1	-0.823	-0.877	22.404	-13.611	-13.611	0.000	0.000	0.000	0.000
136	A	181	THR	0	0.003	-0.059	18.072	0.466	0.466	0.000	0.000	0.000	0.000
137	A	182	THR	0	-0.036	-0.049	20.214	-0.615	-0.615	0.000	0.000	0.000	0.000
138	A	183	MET	0	-0.040	-0.011	21.798	-0.247	-0.247	0.000	0.000	0.000	0.000
139	A	184	THR	0	-0.024	-0.007	18.727	0.363	0.363	0.000	0.000	0.000	0.000
140	A	185	PRO	0	0.044	0.034	16.315	-0.548	-0.548	0.000	0.000	0.000	0.000
141	A	186	PRO	0	0.073	0.025	12.174	-0.551	-0.551	0.000	0.000	0.000	0.000
142	A	187	TYR	0	-0.133	-0.086	9.734	-1.829	-1.829	0.000	0.000	0.000	0.000
143	A	188	LEU	0	-0.053	-0.027	12.148	-0.254	-0.254	0.000	0.000	0.000	0.000
144	A	189	LEU	0	0.042	0.037	14.072	0.765	0.765	0.000	0.000	0.000	0.000
145	A	190	GLU	-1	-0.807	-0.872	9.802	-22.730	-22.730	0.000	0.000	0.000	0.000
146	A	191	ALA	0	0.042	0.014	12.789	0.727	0.727	0.000	0.000	0.000	0.000
147	A	192	LYS	1	0.887	0.945	13.986	19.210	19.210	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.791	0.856	11.378	19.209	19.209	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.032	-0.006	15.705	0.618	0.618	0.000	0.000	0.000	0.000
150	A	195	GLY	0	0.039	0.020	18.888	0.682	0.682	0.000	0.000	0.000	0.000
151	A	196	VAL	0	-0.007	-0.001	19.150	0.453	0.453	0.000	0.000	0.000	0.000
152	A	197	ASP	-1	-0.787	-0.880	19.304	-13.431	-13.431	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.051	-0.029	20.068	-0.691	-0.691	0.000	0.000	0.000	0.000
154	A	199	GLU	-1	-0.775	-0.843	15.700	-18.300	-18.300	0.000	0.000	0.000	0.000
155	A	200	VAL	0	-0.033	-0.025	19.644	-0.218	-0.218	0.000	0.000	0.000	0.000
156	A	201	LEU	0	0.015	0.028	17.032	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.007	-0.015	21.450	0.234	0.234	0.000	0.000	0.000	0.000
158	A	203	SER	0	-0.057	-0.030	18.938	-0.482	-0.482	0.000	0.000	0.000	0.000
159	A	204	THR	0	-0.017	-0.014	16.609	0.714	0.714	0.000	0.000	0.000	0.000
160	A	205	LYS	1	0.851	0.926	19.659	12.350	12.350	0.000	0.000	0.000	0.000
161	A	206	PHE	0	0.013	-0.007	18.089	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	207	ILE	0	-0.006	0.001	24.207	0.284	0.284	0.000	0.000	0.000	0.000
163	A	208	SER	0	-0.016	-0.018	27.747	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	209	GLY	0	0.029	0.000	29.910	0.198	0.198	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.015	0.020	32.345	0.297	0.297	0.000	0.000	0.000	0.000
166	A	211	GLY	0	0.010	0.015	32.128	0.120	0.120	0.000	0.000	0.000	0.000
167	A	212	THR	0	-0.033	-0.014	27.172	-0.253	-0.253	0.000	0.000	0.000	0.000
168	A	213	SER	0	0.002	0.015	24.055	0.063	0.063	0.000	0.000	0.000	0.000
169	A	214	VAL	0	-0.017	-0.021	24.220	-0.308	-0.308	0.000	0.000	0.000	0.000
170	A	215	GLY	0	0.060	0.018	21.609	-0.187	-0.187	0.000	0.000	0.000	0.000
171	A	216	GLY	0	-0.022	0.001	21.578	0.402	0.402	0.000	0.000	0.000	0.000
172	A	217	VAL	0	-0.016	0.004	16.296	-0.335	-0.335	0.000	0.000	0.000	0.000
173	A	218	LEU	0	0.025	0.020	19.494	0.558	0.558	0.000	0.000	0.000	0.000
174	A	219	ILE	0	-0.003	-0.012	14.886	-0.725	-0.725	0.000	0.000	0.000	0.000
175	A	220	ASP	-1	-0.748	-0.865	17.631	-14.586	-14.586	0.000	0.000	0.000	0.000
176	A	221	HIS	0	0.058	-0.019	13.283	-1.638	-1.638	0.000	0.000	0.000	0.000
177	A	222	GLY	0	-0.066	-0.018	15.912	-0.753	-0.753	0.000	0.000	0.000	0.000
178	A	223	LEU	0	-0.062	-0.021	18.083	-0.472	-0.472	0.000	0.000	0.000	0.000
179	A	224	PHE	0	0.076	0.041	20.256	0.416	0.416	0.000	0.000	0.000	0.000
180	A	225	GLU	-1	-0.782	-0.866	23.849	-11.981	-11.981	0.000	0.000	0.000	0.000
181	A	226	TRP	0	-0.020	-0.023	21.958	0.957	0.957	0.000	0.000	0.000	0.000
182	A	227	LYS	1	0.777	0.867	27.090	11.572	11.572	0.000	0.000	0.000	0.000
183	A	228	SER	0	-0.053	-0.035	29.438	0.396	0.396	0.000	0.000	0.000	0.000
184	A	229	LEU	0	0.064	0.049	29.251	0.321	0.321	0.000	0.000	0.000	0.000
185	A	230	PRO	0	0.021	0.001	32.536	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	231	SER	0	-0.030	-0.004	32.981	0.031	0.031	0.000	0.000	0.000	0.000
187	A	232	LEU	0	0.022	-0.001	26.822	-0.176	-0.176	0.000	0.000	0.000	0.000
188	A	233	ALA	0	0.002	0.013	30.310	-0.225	-0.225	0.000	0.000	0.000	0.000
189	A	234	PRO	0	-0.002	-0.013	32.154	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	235	TYR	0	-0.056	-0.058	28.947	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	236	TYR	0	0.020	0.009	25.625	-0.217	-0.217	0.000	0.000	0.000	0.000
192	A	237	ALA	0	-0.015	-0.005	28.746	-0.203	-0.203	0.000	0.000	0.000	0.000
193	A	238	LYS	1	0.913	0.969	28.941	10.833	10.833	0.000	0.000	0.000	0.000
194	A	239	ALA	0	-0.043	-0.026	24.790	-0.244	-0.244	0.000	0.000	0.000	0.000
195	A	240	GLY	0	0.051	0.033	24.072	-0.611	-0.611	0.000	0.000	0.000	0.000
196	A	241	PRO	0	0.017	-0.021	20.681	0.167	0.167	0.000	0.000	0.000	0.000
197	A	242	MET	0	0.005	0.018	18.224	-0.388	-0.388	0.000	0.000	0.000	0.000
198	A	243	ALA	0	-0.024	0.001	22.022	0.099	0.099	0.000	0.000	0.000	0.000
199	A	244	PHE	0	0.088	0.043	22.970	0.249	0.249	0.000	0.000	0.000	0.000
200	A	245	LEU	0	0.011	0.008	18.149	0.213	0.213	0.000	0.000	0.000	0.000
201	A	246	TYR	0	-0.037	-0.023	22.482	0.098	0.098	0.000	0.000	0.000	0.000
202	A	247	LYS	1	0.847	0.934	25.153	10.189	10.189	0.000	0.000	0.000	0.000
203	A	248	ALA	0	0.040	0.026	24.224	0.242	0.242	0.000	0.000	0.000	0.000
204	A	249	ARG	1	0.795	0.861	18.211	16.337	16.337	0.000	0.000	0.000	0.000
205	A	250	LYS	1	0.885	0.930	24.447	12.696	12.696	0.000	0.000	0.000	0.000
206	A	251	GLU	-1	-0.830	-0.882	28.126	-9.399	-9.399	0.000	0.000	0.000	0.000
207	A	252	VAL	0	0.004	0.010	29.005	0.195	0.195	0.000	0.000	0.000	0.000
208	A	253	PHE	0	0.003	0.000	24.594	0.127	0.127	0.000	0.000	0.000	0.000
209	A	254	GLN	0	-0.070	-0.041	28.248	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	255	ASN	0	-0.006	-0.008	29.970	0.168	0.168	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.005	0.011	31.544	0.322	0.322	0.000	0.000	0.000	0.000
212	A	257	GLY	0	0.029	0.034	30.310	0.107	0.107	0.000	0.000	0.000	0.000
213	A	258	PRO	0	-0.015	0.009	27.289	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	259	SER	0	-0.019	-0.033	25.751	-0.626	-0.626	0.000	0.000	0.000	0.000
215	A	260	LEU	0	-0.023	0.002	19.066	0.283	0.283	0.000	0.000	0.000	0.000
216	A	261	SER	0	0.006	-0.006	23.276	-0.125	-0.125	0.000	0.000	0.000	0.000
217	A	262	PRO	0	0.062	0.020	20.788	-0.565	-0.565	0.000	0.000	0.000	0.000
218	A	263	HIS	0	0.047	0.015	20.246	-1.074	-1.074	0.000	0.000	0.000	0.000
219	A	264	ASN	0	-0.043	-0.021	21.085	-0.156	-0.156	0.000	0.000	0.000	0.000
220	A	265	ALA	0	0.026	0.016	17.366	-0.502	-0.502	0.000	0.000	0.000	0.000
221	A	266	TYR	0	0.031	0.019	16.346	-1.234	-1.234	0.000	0.000	0.000	0.000
222	A	267	LEU	0	-0.001	0.005	16.201	-0.887	-0.887	0.000	0.000	0.000	0.000
223	A	268	GLN	0	0.004	-0.004	16.466	-0.877	-0.877	0.000	0.000	0.000	0.000
224	A	269	SER	0	0.010	-0.021	12.094	-0.722	-0.722	0.000	0.000	0.000	0.000
225	A	270	LEU	0	0.030	0.017	12.090	-1.498	-1.498	0.000	0.000	0.000	0.000
226	A	271	GLY	0	-0.034	-0.018	14.212	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	272	LEU	0	-0.033	-0.025	10.224	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	273	GLU	-1	-0.884	-0.930	8.932	-28.748	-28.748	0.000	0.000	0.000	0.000
229	A	274	THR	0	-0.007	-0.005	10.491	0.164	0.164	0.000	0.000	0.000	0.000
230	A	275	MET	0	-0.041	0.000	12.299	0.672	0.672	0.000	0.000	0.000	0.000
231	A	276	ALA	0	0.014	0.005	10.609	1.071	1.071	0.000	0.000	0.000	0.000
232	A	277	LEU	0	0.008	0.004	12.680	1.086	1.086	0.000	0.000	0.000	0.000
233	A	278	ARG	1	0.889	0.944	15.016	18.197	18.197	0.000	0.000	0.000	0.000
234	A	279	ILE	0	0.019	0.003	15.439	0.950	0.950	0.000	0.000	0.000	0.000
235	A	280	GLU	-1	-0.744	-0.818	13.898	-17.545	-17.545	0.000	0.000	0.000	0.000
236	A	281	ARG	1	0.803	0.908	17.107	13.676	13.676	0.000	0.000	0.000	0.000
237	A	282	SER	0	-0.018	-0.015	20.480	0.556	0.556	0.000	0.000	0.000	0.000
238	A	283	CYS	0	-0.029	-0.024	19.237	0.592	0.592	0.000	0.000	0.000	0.000
239	A	284	GLN	0	-0.044	-0.026	17.247	1.089	1.089	0.000	0.000	0.000	0.000
240	A	285	ASN	0	-0.029	-0.026	21.808	0.564	0.564	0.000	0.000	0.000	0.000
241	A	286	ALA	0	-0.013	-0.005	24.561	0.509	0.509	0.000	0.000	0.000	0.000
242	A	287	GLN	0	0.008	0.005	21.037	0.295	0.295	0.000	0.000	0.000	0.000
243	A	288	GLU	-1	-0.787	-0.882	25.327	-9.664	-9.664	0.000	0.000	0.000	0.000
244	A	289	LEU	0	-0.012	-0.015	27.205	0.449	0.449	0.000	0.000	0.000	0.000
245	A	290	ALA	0	-0.015	-0.008	28.605	0.376	0.376	0.000	0.000	0.000	0.000
246	A	291	HIS	0	-0.011	-0.006	28.719	0.352	0.352	0.000	0.000	0.000	0.000
247	A	292	TRP	0	0.031	0.010	30.646	0.224	0.224	0.000	0.000	0.000	0.000
248	A	293	LEU	0	0.000	0.002	32.945	0.323	0.323	0.000	0.000	0.000	0.000
249	A	294	LEU	0	-0.011	0.003	33.044	0.282	0.282	0.000	0.000	0.000	0.000
250	A	295	SER	0	-0.103	-0.055	36.337	0.245	0.245	0.000	0.000	0.000	0.000
251	A	296	ILE	0	-0.006	0.006	37.588	0.207	0.207	0.000	0.000	0.000	0.000
252	A	297	PRO	0	0.026	0.012	40.283	0.032	0.032	0.000	0.000	0.000	0.000
253	A	298	GLN	0	0.021	0.000	43.025	0.066	0.066	0.000	0.000	0.000	0.000
254	A	299	VAL	0	-0.017	-0.005	37.531	0.030	0.030	0.000	0.000	0.000	0.000
255	A	300	LYS	1	0.852	0.924	40.566	7.036	7.036	0.000	0.000	0.000	0.000
256	A	301	CYS	0	-0.032	-0.035	38.784	-0.108	-0.108	0.000	0.000	0.000	0.000
257	A	302	VAL	0	0.008	0.023	32.941	-0.133	-0.133	0.000	0.000	0.000	0.000
258	A	303	ASN	0	-0.011	-0.008	31.974	-0.113	-0.113	0.000	0.000	0.000	0.000
259	A	304	HIS	0	0.083	0.036	23.708	0.107	0.107	0.000	0.000	0.000	0.000
260	A	305	PRO	0	-0.002	0.003	25.279	0.119	0.119	0.000	0.000	0.000	0.000
261	A	306	SER	0	-0.035	-0.035	23.901	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	307	LEU	0	-0.007	0.002	25.470	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	308	PRO	0	-0.020	-0.035	28.382	0.018	0.018	0.000	0.000	0.000	0.000
264	A	309	ASP	-1	-0.900	-0.943	29.808	-8.672	-8.672	0.000	0.000	0.000	0.000
265	A	310	SER	0	0.016	0.018	29.636	0.131	0.131	0.000	0.000	0.000	0.000
266	A	311	PRO	0	-0.003	-0.017	30.897	-0.155	-0.155	0.000	0.000	0.000	0.000
267	A	312	PHE	0	0.044	0.015	27.758	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	313	TYR	0	0.003	0.036	25.249	-0.461	-0.461	0.000	0.000	0.000	0.000
269	A	314	ALA	0	-0.035	-0.030	25.067	-0.400	-0.400	0.000	0.000	0.000	0.000
270	A	315	ILE	0	-0.009	0.015	23.517	-0.345	-0.345	0.000	0.000	0.000	0.000
271	A	316	ALA	0	0.048	0.007	22.535	-0.549	-0.549	0.000	0.000	0.000	0.000
272	A	317	LYS	1	0.893	0.950	20.553	10.482	10.482	0.000	0.000	0.000	0.000
273	A	318	ARG	1	0.859	0.935	19.385	11.202	11.202	0.000	0.000	0.000	0.000
274	A	319	GLN	0	-0.012	-0.008	18.106	-0.544	-0.544	0.000	0.000	0.000	0.000
275	A	320	PHE	0	0.009	-0.010	16.649	-0.718	-0.718	0.000	0.000	0.000	0.000
276	A	321	ARG	1	0.801	0.918	9.310	22.451	22.451	0.000	0.000	0.000	0.000
277	A	322	TYR	0	-0.003	-0.041	15.677	0.694	0.694	0.000	0.000	0.000	0.000
278	A	323	ALA	0	-0.001	0.012	19.065	-0.410	-0.410	0.000	0.000	0.000	0.000
279	A	324	GLY	0	0.044	0.015	20.560	0.407	0.407	0.000	0.000	0.000	0.000
280	A	325	SER	0	-0.026	-0.013	21.960	0.278	0.278	0.000	0.000	0.000	0.000
281	A	326	ILE	0	-0.051	-0.025	24.196	0.362	0.362	0.000	0.000	0.000	0.000
282	A	327	LEU	0	0.034	0.026	27.614	-0.067	-0.067	0.000	0.000	0.000	0.000
283	A	328	THR	0	-0.015	-0.033	30.198	0.040	0.040	0.000	0.000	0.000	0.000
284	A	329	PHE	0	0.009	0.009	33.905	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	330	GLU	-1	-0.814	-0.867	37.010	-7.284	-7.284	0.000	0.000	0.000	0.000
286	A	331	LEU	0	0.039	0.019	40.852	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	332	GLU	-1	-0.847	-0.923	43.597	-6.276	-6.276	0.000	0.000	0.000	0.000
288	A	333	SER	0	-0.035	-0.056	46.944	0.091	0.091	0.000	0.000	0.000	0.000
289	A	334	LYS	1	0.975	1.007	46.324	6.350	6.350	0.000	0.000	0.000	0.000
290	A	335	GLU	-1	-0.800	-0.894	46.750	-6.446	-6.446	0.000	0.000	0.000	0.000
291	A	336	ALA	0	-0.032	0.000	46.750	0.032	0.032	0.000	0.000	0.000	0.000
292	A	337	SER	0	0.023	-0.023	42.663	-0.068	-0.068	0.000	0.000	0.000	0.000
293	A	338	TYR	0	-0.069	-0.075	43.479	-0.110	-0.110	0.000	0.000	0.000	0.000
294	A	339	ARG	1	0.852	0.913	45.213	6.310	6.310	0.000	0.000	0.000	0.000
295	A	340	PHE	0	0.031	0.023	37.915	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	341	MET	0	-0.057	-0.032	39.244	-0.100	-0.100	0.000	0.000	0.000	0.000
297	A	342	ASP	-1	-0.865	-0.889	41.762	-7.105	-7.105	0.000	0.000	0.000	0.000
298	A	343	ALA	0	-0.020	0.008	43.712	0.060	0.060	0.000	0.000	0.000	0.000
299	A	344	LEU	0	-0.047	-0.001	37.332	-0.062	-0.062	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.818	0.889	38.803	7.418	7.418	0.000	0.000	0.000	0.000
301	A	346	LEU	0	-0.071	-0.017	33.700	-0.112	-0.112	0.000	0.000	0.000	0.000
302	A	347	ILE	0	0.025	0.018	32.861	-0.301	-0.301	0.000	0.000	0.000	0.000
303	A	348	ARG	1	0.860	0.918	32.811	9.582	9.582	0.000	0.000	0.000	0.000
304	A	349	ARG	1	0.820	0.878	35.180	7.223	7.223	0.000	0.000	0.000	0.000
305	A	350	ALA	0	-0.022	-0.017	33.455	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	351	THR	0	0.027	0.004	34.355	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	352	ASN	0	-0.027	-0.001	27.272	-0.281	-0.281	0.000	0.000	0.000	0.000
308	A	353	ILE	0	0.047	0.026	26.521	0.221	0.221	0.000	0.000	0.000	0.000
309	A	354	HIS	0	-0.005	-0.014	21.718	0.140	0.140	0.000	0.000	0.000	0.000
310	A	355	ASP	-1	-0.842	-0.891	23.202	-11.989	-11.989	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.049	0.021	21.135	-0.696	-0.696	0.000	0.000	0.000	0.000
312	A	357	LYS	1	0.827	0.908	24.195	11.179	11.179	0.000	0.000	0.000	0.000
313	A	358	SER	0	0.035	-0.011	28.026	-0.186	-0.186	0.000	0.000	0.000	0.000
314	A	359	LEU	0	-0.114	-0.048	29.644	0.334	0.334	0.000	0.000	0.000	0.000
315	A	360	ILE	0	0.042	0.018	32.047	-0.168	-0.168	0.000	0.000	0.000	0.000
316	A	361	LEU	0	-0.015	-0.011	34.860	0.179	0.179	0.000	0.000	0.000	0.000
317	A	362	SER	0	0.075	0.025	37.576	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	363	PRO	0	-0.012	-0.024	36.835	0.134	0.134	0.000	0.000	0.000	0.000
319	A	364	TYR	0	0.064	0.050	39.540	0.134	0.134	0.000	0.000	0.000	0.000
320	A	365	HIS	0	0.015	0.027	43.118	0.184	0.184	0.000	0.000	0.000	0.000
321	A	366	VAL	0	-0.025	-0.003	39.065	0.063	0.063	0.000	0.000	0.000	0.000
322	A	367	ILE	0	-0.060	-0.023	41.593	-0.103	-0.103	0.000	0.000	0.000	0.000
323	A	377	LEU	0	0.048	0.021	40.057	0.000	0.000	0.000	0.000	0.000	0.000
324	A	378	LYS	1	0.879	0.928	42.041	6.929	6.929	0.000	0.000	0.000	0.000
325	A	379	LEU	0	-0.033	-0.017	43.459	0.098	0.098	0.000	0.000	0.000	0.000
326	A	380	GLU	-1	-0.790	-0.862	39.670	-7.721	-7.721	0.000	0.000	0.000	0.000
327	A	381	ILE	0	-0.037	-0.013	39.002	-0.156	-0.156	0.000	0.000	0.000	0.000
328	A	382	SER	0	0.029	-0.010	41.911	0.214	0.214	0.000	0.000	0.000	0.000
329	A	383	PRO	0	-0.026	-0.036	43.216	-0.142	-0.142	0.000	0.000	0.000	0.000
330	A	384	ALA	0	0.002	0.014	44.306	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	385	MET	0	-0.039	0.021	37.747	-0.200	-0.200	0.000	0.000	0.000	0.000
332	A	386	MET	0	-0.020	0.004	37.779	0.054	0.054	0.000	0.000	0.000	0.000
333	A	387	ARG	1	0.891	0.948	31.570	9.664	9.664	0.000	0.000	0.000	0.000
334	A	388	LEU	0	0.001	-0.004	31.050	0.107	0.107	0.000	0.000	0.000	0.000
335	A	389	SER	0	0.019	0.004	27.145	-0.391	-0.391	0.000	0.000	0.000	0.000
336	A	390	VAL	0	-0.011	0.002	26.311	0.277	0.277	0.000	0.000	0.000	0.000
337	A	391	GLY	0	0.041	0.033	25.151	-0.562	-0.562	0.000	0.000	0.000	0.000
338	A	392	ILE	0	-0.044	-0.051	20.782	-0.255	-0.255	0.000	0.000	0.000	0.000
339	A	393	GLU	-1	-0.742	-0.846	23.817	-11.316	-11.316	0.000	0.000	0.000	0.000
340	A	394	GLU	-1	-0.778	-0.873	25.832	-12.403	-12.403	0.000	0.000	0.000	0.000
341	A	395	ILE	0	0.000	0.009	26.877	0.319	0.319	0.000	0.000	0.000	0.000
342	A	396	GLU	-1	-0.893	-0.953	28.777	-10.113	-10.113	0.000	0.000	0.000	0.000
343	A	397	ASP	-1	-0.874	-0.940	31.795	-9.293	-9.293	0.000	0.000	0.000	0.000
344	A	398	LEU	0	-0.065	-0.029	28.329	0.279	0.279	0.000	0.000	0.000	0.000
345	A	399	LYS	1	0.806	0.891	30.348	9.824	9.824	0.000	0.000	0.000	0.000
346	A	400	GLU	-1	-0.904	-0.953	34.285	-7.605	-7.605	0.000	0.000	0.000	0.000
347	A	401	ASP	-1	-0.707	-0.855	36.026	-8.220	-8.220	0.000	0.000	0.000	0.000
348	A	402	ILE	0	-0.013	-0.011	33.849	0.213	0.213	0.000	0.000	0.000	0.000
349	A	403	LEU	0	0.025	0.006	37.943	0.209	0.209	0.000	0.000	0.000	0.000
350	A	404	GLN	0	0.000	0.014	40.207	0.474	0.474	0.000	0.000	0.000	0.000
351	A	405	ALA	0	-0.035	-0.008	40.840	0.207	0.207	0.000	0.000	0.000	0.000
352	A	406	LEU	0	-0.065	-0.033	40.338	0.153	0.153	0.000	0.000	0.000	0.000
353	A	407	CYS	0	-0.106	-0.052	43.951	0.315	0.315	0.000	0.000	0.000	0.000

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