FMO DATABASE

FMODB ID: 5JJ5Z

Calculation Name: 4S1V-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S1V

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-21

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4420011.917851
FMO2-HF: Nuclear repulsion	4299110.905099
FMO2-HF: Total energy	-120901.012751
FMO2-MP2: Total energy	-121254.864205

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(D:0:MET)

Summations of interaction energy for fragment #1(D:0:MET)

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.
-16.437	-11.821	11.758	-6.57	-9.804	-0.029

Interaction energy analysis for fragmet #1(D:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.018

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	D	2	LYS	1	0.808	0.904	3.862	0.698	2.480	-0.016	-0.949	-0.817	0.002
4	D	3	ILE	0	-0.018	-0.008	5.104	-0.628	-0.628	0.000	0.000	0.000	0.000
5	D	4	ALA	0	0.013	0.011	8.556	0.094	0.094	0.000	0.000	0.000	0.000
6	D	5	ILE	0	-0.038	-0.017	11.784	-0.110	-0.110	0.000	0.000	0.000	0.000
7	D	6	LEU	0	0.025	0.005	14.194	0.026	0.026	0.000	0.000	0.000	0.000
8	D	7	ASP	-1	-0.739	-0.841	17.865	0.032	0.032	0.000	0.000	0.000	0.000
9	D	8	ASP	-1	-0.774	-0.894	18.791	0.117	0.117	0.000	0.000	0.000	0.000
10	D	9	TYR	0	-0.112	-0.090	20.801	0.009	0.009	0.000	0.000	0.000	0.000
11	D	10	GLN	0	-0.035	-0.007	23.641	-0.006	-0.006	0.000	0.000	0.000	0.000
12	D	11	ASN	0	-0.028	-0.004	20.668	0.020	0.020	0.000	0.000	0.000	0.000
13	D	12	VAL	0	0.006	0.009	20.799	0.011	0.011	0.000	0.000	0.000	0.000
14	D	13	VAL	0	-0.024	-0.010	14.971	-0.001	-0.001	0.000	0.000	0.000	0.000
15	D	14	ARG	1	0.867	0.920	11.332	-0.559	-0.559	0.000	0.000	0.000	0.000
16	D	15	GLY	0	0.000	0.013	16.348	0.009	0.009	0.000	0.000	0.000	0.000
17	D	16	LEU	0	-0.119	-0.044	16.765	-0.028	-0.028	0.000	0.000	0.000	0.000
18	D	17	ASN	0	-0.039	-0.048	16.644	0.031	0.031	0.000	0.000	0.000	0.000
19	D	18	ALA	0	0.046	0.022	15.255	0.011	0.011	0.000	0.000	0.000	0.000
20	D	19	PHE	0	-0.001	-0.007	11.290	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	20	GLN	0	-0.013	-0.006	10.990	0.067	0.067	0.000	0.000	0.000	0.000
22	D	21	CYS	0	-0.054	-0.023	10.152	0.017	0.017	0.000	0.000	0.000	0.000
23	D	22	LEU	0	-0.008	0.004	6.494	-0.180	-0.180	0.000	0.000	0.000	0.000
24	D	23	GLN	0	-0.002	-0.007	6.407	0.570	0.570	0.000	0.000	0.000	0.000
25	D	24	GLY	0	-0.004	-0.001	4.332	-0.322	-0.094	-0.001	-0.097	-0.130	0.000
26	D	25	HIS	0	0.001	0.010	1.997	-8.405	-7.339	10.113	-5.013	-6.165	-0.023
27	D	26	ASP	-1	-0.841	-0.897	3.527	-1.343	-1.561	0.010	0.648	-0.440	0.002
28	D	27	VAL	0	0.015	0.013	5.509	-0.744	-0.744	0.000	0.000	0.000	0.000
29	D	28	THR	0	-0.004	0.004	8.657	-0.252	-0.252	0.000	0.000	0.000	0.000
30	D	29	VAL	0	-0.029	-0.027	11.882	-0.038	-0.038	0.000	0.000	0.000	0.000
31	D	30	PHE	0	0.001	0.004	15.068	-0.003	-0.003	0.000	0.000	0.000	0.000
32	D	31	ASN	0	-0.049	-0.037	18.427	-0.022	-0.022	0.000	0.000	0.000	0.000
33	D	32	ASP	-1	-0.778	-0.857	21.774	0.111	0.111	0.000	0.000	0.000	0.000
34	D	33	SER	0	0.025	0.004	23.215	-0.002	-0.002	0.000	0.000	0.000	0.000
35	D	34	VAL	0	-0.016	-0.005	22.853	0.002	0.002	0.000	0.000	0.000	0.000
36	D	35	SER	0	-0.003	0.000	26.073	-0.006	-0.006	0.000	0.000	0.000	0.000
37	D	36	ASP	-1	-0.777	-0.867	27.991	0.019	0.019	0.000	0.000	0.000	0.000
38	D	37	GLU	-1	-0.742	-0.841	25.096	-0.024	-0.024	0.000	0.000	0.000	0.000
39	D	38	THR	0	-0.039	-0.036	24.836	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	39	VAL	0	-0.013	-0.017	24.079	0.007	0.007	0.000	0.000	0.000	0.000
41	D	40	LEU	0	-0.027	0.000	20.795	0.017	0.017	0.000	0.000	0.000	0.000
42	D	41	ILE	0	0.001	-0.010	20.314	0.009	0.009	0.000	0.000	0.000	0.000
43	D	42	GLU	-1	-0.877	-0.932	19.608	0.055	0.055	0.000	0.000	0.000	0.000
44	D	43	ARG	1	0.758	0.856	17.772	-0.110	-0.110	0.000	0.000	0.000	0.000
45	D	44	LEU	0	-0.004	-0.012	15.538	0.045	0.045	0.000	0.000	0.000	0.000
46	D	45	LYS	1	0.866	0.926	15.098	-0.036	-0.036	0.000	0.000	0.000	0.000
47	D	46	PRO	0	-0.053	-0.022	12.380	-0.028	-0.028	0.000	0.000	0.000	0.000
48	D	47	PHE	0	-0.046	-0.017	10.115	0.068	0.068	0.000	0.000	0.000	0.000
49	D	48	GLU	-1	-0.762	-0.861	6.424	-0.616	-0.616	0.000	0.000	0.000	0.000
50	D	49	ALA	0	0.001	0.000	8.042	-0.220	-0.220	0.000	0.000	0.000	0.000
51	D	50	LEU	0	0.013	0.012	9.849	0.206	0.206	0.000	0.000	0.000	0.000
52	D	51	VAL	0	-0.024	-0.012	11.103	-0.079	-0.079	0.000	0.000	0.000	0.000
53	D	52	LEU	0	0.037	0.033	13.900	0.051	0.051	0.000	0.000	0.000	0.000
54	D	53	ILE	0	0.035	0.043	17.716	-0.021	-0.021	0.000	0.000	0.000	0.000
55	D	54	ARG	1	0.715	0.825	20.187	0.076	0.076	0.000	0.000	0.000	0.000
56	D	55	GLU	-1	-0.799	-0.880	22.398	-0.066	-0.066	0.000	0.000	0.000	0.000
57	D	56	ARG	1	0.832	0.923	22.885	-0.033	-0.033	0.000	0.000	0.000	0.000
58	D	57	THR	0	0.038	0.013	20.647	0.009	0.009	0.000	0.000	0.000	0.000
59	D	58	PRO	0	-0.029	-0.016	22.265	-0.015	-0.015	0.000	0.000	0.000	0.000
60	D	59	ILE	0	-0.022	-0.019	19.238	0.006	0.006	0.000	0.000	0.000	0.000
61	D	60	THR	0	-0.029	-0.039	22.662	-0.014	-0.014	0.000	0.000	0.000	0.000
62	D	61	GLU	-1	-0.759	-0.868	23.451	-0.114	-0.114	0.000	0.000	0.000	0.000
63	D	62	ASN	0	-0.045	-0.042	24.446	-0.006	-0.006	0.000	0.000	0.000	0.000
64	D	63	LEU	0	0.015	0.017	20.256	0.005	0.005	0.000	0.000	0.000	0.000
65	D	64	LEU	0	0.029	0.009	18.421	0.001	0.001	0.000	0.000	0.000	0.000
66	D	65	ALA	0	-0.014	0.004	19.872	-0.009	-0.009	0.000	0.000	0.000	0.000
67	D	66	HIS	1	0.778	0.880	21.493	0.052	0.052	0.000	0.000	0.000	0.000
68	D	67	LEU	0	0.005	0.013	16.379	0.027	0.027	0.000	0.000	0.000	0.000
69	D	68	PRO	0	0.016	0.002	16.091	-0.032	-0.032	0.000	0.000	0.000	0.000
70	D	69	ASN	0	-0.026	-0.014	11.798	-0.055	-0.055	0.000	0.000	0.000	0.000
71	D	70	LEU	0	-0.057	-0.007	11.172	-0.102	-0.102	0.000	0.000	0.000	0.000
72	D	71	LYS	1	0.877	0.914	7.043	0.944	0.944	0.000	0.000	0.000	0.000
73	D	72	LEU	0	-0.036	-0.009	8.825	-0.062	-0.062	0.000	0.000	0.000	0.000
74	D	73	ILE	0	0.018	0.016	11.411	0.104	0.104	0.000	0.000	0.000	0.000
75	D	74	SER	0	-0.034	-0.042	12.083	-0.052	-0.052	0.000	0.000	0.000	0.000
76	D	75	GLN	0	-0.027	-0.028	14.157	0.066	0.066	0.000	0.000	0.000	0.000
77	D	76	THR	0	-0.002	-0.026	17.228	-0.012	-0.012	0.000	0.000	0.000	0.000
78	D	77	GLY	0	0.004	0.002	18.837	0.015	0.015	0.000	0.000	0.000	0.000
79	D	78	LYS	1	0.822	0.897	20.880	0.141	0.141	0.000	0.000	0.000	0.000
80	D	79	VAL	0	0.051	0.038	21.044	0.016	0.016	0.000	0.000	0.000	0.000
81	D	80	SER	0	-0.099	-0.077	23.414	0.007	0.007	0.000	0.000	0.000	0.000
82	D	81	ASN	0	-0.018	-0.021	26.379	-0.010	-0.010	0.000	0.000	0.000	0.000
83	D	82	HIS	0	-0.006	0.013	21.649	0.005	0.005	0.000	0.000	0.000	0.000
84	D	83	ILE	0	0.007	-0.002	20.388	0.001	0.001	0.000	0.000	0.000	0.000
85	D	84	ASP	-1	-0.820	-0.906	23.952	-0.144	-0.144	0.000	0.000	0.000	0.000
86	D	85	VAL	0	0.006	0.000	19.955	-0.006	-0.006	0.000	0.000	0.000	0.000
87	D	86	PRO	0	0.054	0.019	21.413	-0.015	-0.015	0.000	0.000	0.000	0.000
88	D	87	LEU	0	-0.079	-0.036	23.183	-0.004	-0.004	0.000	0.000	0.000	0.000
89	D	88	CYS	0	-0.036	-0.016	18.144	0.007	0.007	0.000	0.000	0.000	0.000
90	D	89	GLU	-1	-0.885	-0.948	18.481	-0.298	-0.298	0.000	0.000	0.000	0.000
91	D	90	ARG	1	0.819	0.906	19.600	0.127	0.127	0.000	0.000	0.000	0.000
92	D	91	TYR	0	-0.100	-0.067	19.341	0.019	0.019	0.000	0.000	0.000	0.000
93	D	92	GLY	0	-0.014	0.000	16.200	-0.007	-0.007	0.000	0.000	0.000	0.000
94	D	93	VAL	0	-0.062	-0.019	14.322	-0.072	-0.072	0.000	0.000	0.000	0.000
95	D	94	THR	0	0.026	0.011	12.069	0.039	0.039	0.000	0.000	0.000	0.000
96	D	95	VAL	0	0.003	-0.006	14.371	0.022	0.022	0.000	0.000	0.000	0.000
97	D	96	LEU	0	-0.014	0.007	11.959	-0.019	-0.019	0.000	0.000	0.000	0.000
98	D	97	GLU	-1	-0.786	-0.868	15.944	-0.137	-0.137	0.000	0.000	0.000	0.000
99	D	98	GLY	0	0.034	0.016	17.953	-0.026	-0.026	0.000	0.000	0.000	0.000
100	D	99	ILE	0	-0.027	-0.015	19.952	0.010	0.010	0.000	0.000	0.000	0.000
101	D	100	GLY	0	0.031	0.009	23.510	0.008	0.008	0.000	0.000	0.000	0.000
102	D	101	SER	0	0.010	-0.006	26.196	0.000	0.000	0.000	0.000	0.000	0.000
103	D	102	PRO	0	-0.024	-0.018	28.226	0.005	0.005	0.000	0.000	0.000	0.000
104	D	103	VAL	0	-0.010	-0.011	30.216	0.004	0.004	0.000	0.000	0.000	0.000
105	D	104	ALA	0	0.085	0.042	29.294	0.003	0.003	0.000	0.000	0.000	0.000
106	D	105	PRO	0	0.014	0.009	29.911	0.003	0.003	0.000	0.000	0.000	0.000
107	D	106	ALA	0	-0.013	0.000	32.818	0.003	0.003	0.000	0.000	0.000	0.000
108	D	107	GLU	-1	-0.780	-0.885	34.309	-0.018	-0.018	0.000	0.000	0.000	0.000
109	D	108	LEU	0	-0.019	0.009	33.007	0.003	0.003	0.000	0.000	0.000	0.000
110	D	109	CYS	0	-0.018	0.005	35.479	0.002	0.002	0.000	0.000	0.000	0.000
111	D	110	TRP	0	0.044	0.013	37.983	0.001	0.001	0.000	0.000	0.000	0.000
112	D	111	SER	0	-0.005	0.005	38.049	0.002	0.002	0.000	0.000	0.000	0.000
113	D	112	LEU	0	0.017	0.007	36.971	0.002	0.002	0.000	0.000	0.000	0.000
114	D	113	ILE	0	0.023	0.015	40.814	0.001	0.001	0.000	0.000	0.000	0.000
115	D	114	LEU	0	-0.035	-0.013	42.865	0.001	0.001	0.000	0.000	0.000	0.000
116	D	115	ALA	0	-0.007	-0.008	42.616	0.001	0.001	0.000	0.000	0.000	0.000
117	D	116	ALA	0	0.041	0.019	44.558	0.001	0.001	0.000	0.000	0.000	0.000
118	D	117	SER	0	-0.018	0.002	46.272	0.000	0.000	0.000	0.000	0.000	0.000
119	D	118	ARG	1	0.863	0.934	48.155	-0.003	-0.003	0.000	0.000	0.000	0.000
120	D	119	HIS	0	0.049	0.026	48.727	0.001	0.001	0.000	0.000	0.000	0.000
121	D	120	LEU	0	-0.007	0.004	43.782	0.001	0.001	0.000	0.000	0.000	0.000
122	D	121	PRO	0	0.019	-0.006	42.829	0.001	0.001	0.000	0.000	0.000	0.000
123	D	122	SER	0	0.062	0.038	44.806	0.002	0.002	0.000	0.000	0.000	0.000
124	D	123	TYR	0	-0.035	-0.009	48.160	0.000	0.000	0.000	0.000	0.000	0.000
125	D	124	ILE	0	-0.030	-0.009	43.457	0.001	0.001	0.000	0.000	0.000	0.000
126	D	125	GLU	-1	-0.852	-0.910	45.642	0.021	0.021	0.000	0.000	0.000	0.000
127	D	126	GLN	0	-0.021	-0.020	46.879	0.000	0.000	0.000	0.000	0.000	0.000
128	D	127	LEU	0	-0.041	-0.010	48.638	0.000	0.000	0.000	0.000	0.000	0.000
129	D	128	HIS	0	-0.083	-0.054	44.787	0.002	0.002	0.000	0.000	0.000	0.000
130	D	129	ALA	0	-0.038	-0.005	48.324	0.001	0.001	0.000	0.000	0.000	0.000
131	D	130	GLY	0	-0.007	0.001	50.605	0.000	0.000	0.000	0.000	0.000	0.000
132	D	131	HIS	0	-0.038	-0.017	53.267	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	132	TRP	0	0.029	0.000	53.413	0.000	0.000	0.000	0.000	0.000	0.000
134	D	133	GLN	0	-0.055	-0.027	54.101	0.000	0.000	0.000	0.000	0.000	0.000
135	D	134	GLN	0	0.001	0.011	54.826	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	135	ASN	0	-0.023	-0.048	51.813	0.001	0.001	0.000	0.000	0.000	0.000
137	D	136	GLY	0	0.060	0.025	52.342	0.000	0.000	0.000	0.000	0.000	0.000
138	D	137	GLY	0	-0.020	-0.004	53.766	0.000	0.000	0.000	0.000	0.000	0.000
139	D	138	LEU	0	-0.031	-0.006	50.285	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	139	GLY	0	0.022	0.026	54.835	-0.001	-0.001	0.000	0.000	0.000	0.000
141	D	140	LEU	0	-0.003	-0.008	56.036	0.001	0.001	0.000	0.000	0.000	0.000
142	D	141	GLY	0	0.025	0.029	52.914	0.000	0.000	0.000	0.000	0.000	0.000
143	D	142	ARG	1	0.812	0.883	50.520	0.003	0.003	0.000	0.000	0.000	0.000
144	D	143	THR	0	-0.041	-0.031	52.184	0.000	0.000	0.000	0.000	0.000	0.000
145	D	144	LEU	0	0.016	0.004	46.672	0.000	0.000	0.000	0.000	0.000	0.000
146	D	145	SER	0	0.013	0.010	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	146	GLY	0	0.012	0.005	53.869	0.001	0.001	0.000	0.000	0.000	0.000
148	D	147	ARG	1	0.745	0.851	53.209	0.005	0.005	0.000	0.000	0.000	0.000
149	D	148	THR	0	-0.008	-0.018	52.933	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	149	LEU	0	-0.021	-0.021	45.454	0.001	0.001	0.000	0.000	0.000	0.000
151	D	150	GLY	0	0.034	0.020	49.149	-0.002	-0.002	0.000	0.000	0.000	0.000
152	D	151	ILE	0	-0.028	-0.019	43.292	0.000	0.000	0.000	0.000	0.000	0.000
153	D	152	TRP	0	0.060	0.021	44.282	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	153	GLY	0	0.010	0.004	40.920	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	154	LEU	0	0.020	0.020	40.824	0.000	0.000	0.000	0.000	0.000	0.000
156	D	155	GLY	0	0.019	0.012	38.021	-0.003	-0.003	0.000	0.000	0.000	0.000
157	D	156	LYS	1	0.966	0.959	31.794	0.077	0.077	0.000	0.000	0.000	0.000
158	D	157	ILE	0	0.027	0.022	32.643	0.001	0.001	0.000	0.000	0.000	0.000
159	D	158	GLY	0	0.074	0.037	36.653	0.003	0.003	0.000	0.000	0.000	0.000
160	D	159	GLN	0	-0.064	-0.043	39.862	0.001	0.001	0.000	0.000	0.000	0.000
161	D	160	ARG	1	0.820	0.913	35.216	0.032	0.032	0.000	0.000	0.000	0.000
162	D	161	ILE	0	-0.003	0.006	38.988	0.002	0.002	0.000	0.000	0.000	0.000
163	D	162	ALA	0	0.029	0.016	41.631	0.002	0.002	0.000	0.000	0.000	0.000
164	D	163	GLN	0	-0.015	-0.009	41.270	0.001	0.001	0.000	0.000	0.000	0.000
165	D	164	PHE	0	-0.025	-0.014	37.932	0.001	0.001	0.000	0.000	0.000	0.000
166	D	165	GLY	0	0.074	0.017	44.131	0.002	0.002	0.000	0.000	0.000	0.000
167	D	166	HIS	0	-0.006	0.004	47.106	0.001	0.001	0.000	0.000	0.000	0.000
168	D	167	VAL	0	-0.038	-0.019	46.128	0.001	0.001	0.000	0.000	0.000	0.000
169	D	168	PHE	0	-0.036	-0.022	44.717	0.002	0.002	0.000	0.000	0.000	0.000
170	D	169	GLY	0	0.020	0.015	49.392	0.001	0.001	0.000	0.000	0.000	0.000
171	D	170	MET	0	-0.061	-0.011	48.944	0.001	0.001	0.000	0.000	0.000	0.000
172	D	171	PRO	0	-0.007	-0.008	51.620	-0.002	-0.002	0.000	0.000	0.000	0.000
173	D	172	ILE	0	-0.012	0.019	47.750	0.000	0.000	0.000	0.000	0.000	0.000
174	D	173	LEU	0	0.005	0.010	50.376	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	174	VAL	0	0.001	-0.002	47.257	0.000	0.000	0.000	0.000	0.000	0.000
176	D	175	TRP	0	0.038	0.025	48.514	0.000	0.000	0.000	0.000	0.000	0.000
177	D	176	GLY	0	0.044	0.016	47.020	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	177	SER	0	0.008	0.016	45.548	0.001	0.001	0.000	0.000	0.000	0.000
179	D	178	GLU	-1	-0.767	-0.876	48.274	-0.029	-0.029	0.000	0.000	0.000	0.000
180	D	179	ALA	0	0.016	0.008	46.339	0.001	0.001	0.000	0.000	0.000	0.000
181	D	180	SER	0	-0.038	-0.021	45.314	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	181	ARG	1	0.816	0.890	46.787	0.029	0.029	0.000	0.000	0.000	0.000
183	D	182	GLN	0	-0.020	-0.015	49.892	0.002	0.002	0.000	0.000	0.000	0.000
184	D	183	LYS	1	0.871	0.919	44.166	0.043	0.043	0.000	0.000	0.000	0.000
185	D	184	ALA	0	0.005	-0.009	47.908	0.000	0.000	0.000	0.000	0.000	0.000
186	D	185	LEU	0	0.025	0.020	49.231	0.001	0.001	0.000	0.000	0.000	0.000
187	D	186	GLU	-1	-0.867	-0.914	48.371	-0.039	-0.039	0.000	0.000	0.000	0.000
188	D	187	LEU	0	-0.077	-0.030	44.979	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	188	GLY	0	-0.019	0.003	49.485	0.001	0.001	0.000	0.000	0.000	0.000
190	D	189	TYR	0	-0.051	-0.029	46.083	0.001	0.001	0.000	0.000	0.000	0.000
191	D	190	GLN	0	0.021	0.001	51.939	0.000	0.000	0.000	0.000	0.000	0.000
192	D	191	ALA	0	-0.006	-0.010	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	192	ALA	0	-0.030	-0.010	53.265	0.001	0.001	0.000	0.000	0.000	0.000
194	D	193	ALA	0	0.021	-0.001	55.018	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	194	ASP	-1	-0.817	-0.919	55.499	-0.019	-0.019	0.000	0.000	0.000	0.000
196	D	195	LYS	1	0.814	0.908	49.861	0.020	0.020	0.000	0.000	0.000	0.000
197	D	196	ALA	0	0.028	0.001	53.537	0.001	0.001	0.000	0.000	0.000	0.000
198	D	197	GLU	-1	-0.851	-0.922	56.377	-0.015	-0.015	0.000	0.000	0.000	0.000
199	D	198	PHE	0	-0.053	-0.030	47.580	0.001	0.001	0.000	0.000	0.000	0.000
200	D	199	PHE	0	-0.014	-0.027	48.045	0.000	0.000	0.000	0.000	0.000	0.000
201	D	200	ALA	0	0.023	0.029	53.288	0.001	0.001	0.000	0.000	0.000	0.000
202	D	201	LYS	1	0.850	0.908	55.755	0.015	0.015	0.000	0.000	0.000	0.000
203	D	202	ALA	0	0.002	0.010	50.880	0.001	0.001	0.000	0.000	0.000	0.000
204	D	203	ASP	-1	-0.780	-0.851	52.945	-0.008	-0.008	0.000	0.000	0.000	0.000
205	D	204	VAL	0	-0.017	-0.001	46.592	0.002	0.002	0.000	0.000	0.000	0.000
206	D	205	LEU	0	-0.007	0.010	46.404	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	206	SER	0	-0.005	-0.012	41.254	0.002	0.002	0.000	0.000	0.000	0.000
208	D	207	LEU	0	-0.001	0.010	41.180	-0.003	-0.003	0.000	0.000	0.000	0.000
209	D	208	HIS	0	-0.005	0.016	37.548	0.002	0.002	0.000	0.000	0.000	0.000
210	D	209	LEU	0	0.001	0.006	38.453	-0.004	-0.004	0.000	0.000	0.000	0.000
211	D	210	ARG	1	0.979	0.983	32.968	0.064	0.064	0.000	0.000	0.000	0.000
212	D	211	LEU	0	0.036	0.032	34.510	0.000	0.000	0.000	0.000	0.000	0.000
213	D	212	ASN	0	-0.006	-0.008	35.236	-0.005	-0.005	0.000	0.000	0.000	0.000
214	D	213	ASP	-1	-0.777	-0.876	37.574	-0.039	-0.039	0.000	0.000	0.000	0.000
215	D	214	ALA	0	-0.006	0.020	40.493	0.002	0.002	0.000	0.000	0.000	0.000
216	D	215	THR	0	-0.068	-0.062	39.152	0.002	0.002	0.000	0.000	0.000	0.000
217	D	216	ARG	1	0.861	0.902	36.621	0.038	0.038	0.000	0.000	0.000	0.000
218	D	217	GLY	0	0.015	0.014	41.503	0.000	0.000	0.000	0.000	0.000	0.000
219	D	218	ILE	0	-0.075	-0.015	43.983	0.001	0.001	0.000	0.000	0.000	0.000
220	D	219	VAL	0	-0.065	-0.030	45.130	0.001	0.001	0.000	0.000	0.000	0.000
221	D	220	THR	0	0.055	-0.002	47.201	0.001	0.001	0.000	0.000	0.000	0.000
222	D	221	LYS	1	0.974	0.956	49.946	0.005	0.005	0.000	0.000	0.000	0.000
223	D	222	GLN	0	0.005	-0.006	51.758	0.000	0.000	0.000	0.000	0.000	0.000
224	D	223	ASP	-1	-0.777	-0.839	50.647	-0.017	-0.017	0.000	0.000	0.000	0.000
225	D	224	LEU	0	0.020	0.007	47.493	0.001	0.001	0.000	0.000	0.000	0.000
226	D	225	LEU	0	-0.025	-0.017	51.637	0.001	0.001	0.000	0.000	0.000	0.000
227	D	226	ALA	0	-0.011	0.011	55.266	0.001	0.001	0.000	0.000	0.000	0.000
228	D	227	MET	0	-0.079	-0.015	49.372	0.000	0.000	0.000	0.000	0.000	0.000
229	D	228	LYS	1	0.868	0.930	54.865	0.010	0.010	0.000	0.000	0.000	0.000
230	D	229	PRO	0	-0.004	0.006	55.580	0.000	0.000	0.000	0.000	0.000	0.000
231	D	230	ASP	-1	-0.772	-0.871	55.632	-0.003	-0.003	0.000	0.000	0.000	0.000
232	D	231	SER	0	-0.054	-0.031	52.008	0.000	0.000	0.000	0.000	0.000	0.000
233	D	232	LEU	0	-0.023	0.005	45.777	0.001	0.001	0.000	0.000	0.000	0.000
234	D	233	PHE	0	0.011	0.000	43.368	-0.002	-0.002	0.000	0.000	0.000	0.000
235	D	234	VAL	0	0.023	0.002	41.080	0.002	0.002	0.000	0.000	0.000	0.000
236	D	235	ASN	0	-0.004	-0.027	38.671	-0.004	-0.004	0.000	0.000	0.000	0.000
237	D	236	THR	0	0.056	-0.002	35.593	0.002	0.002	0.000	0.000	0.000	0.000
238	D	237	SER	0	-0.057	-0.033	34.499	-0.002	-0.002	0.000	0.000	0.000	0.000
239	D	238	ARG	1	0.861	0.894	30.024	0.031	0.031	0.000	0.000	0.000	0.000
240	D	239	ALA	0	0.062	0.066	35.969	0.000	0.000	0.000	0.000	0.000	0.000
241	D	240	GLU	-1	-0.748	-0.879	34.514	-0.023	-0.023	0.000	0.000	0.000	0.000
242	D	241	LEU	0	-0.058	-0.018	38.679	-0.002	-0.002	0.000	0.000	0.000	0.000
243	D	242	VAL	0	-0.067	-0.038	41.199	0.000	0.000	0.000	0.000	0.000	0.000
244	D	243	GLU	-1	-0.837	-0.917	43.454	-0.011	-0.011	0.000	0.000	0.000	0.000
245	D	244	SER	0	-0.035	-0.044	42.892	0.002	0.002	0.000	0.000	0.000	0.000
246	D	245	GLY	0	0.029	0.015	44.162	0.001	0.001	0.000	0.000	0.000	0.000
247	D	246	ALA	0	-0.053	-0.026	46.009	0.001	0.001	0.000	0.000	0.000	0.000
248	D	247	LEU	0	0.024	-0.001	43.417	0.001	0.001	0.000	0.000	0.000	0.000
249	D	248	TYR	0	0.052	0.026	45.940	0.000	0.000	0.000	0.000	0.000	0.000
250	D	249	SER	0	-0.025	-0.014	47.671	0.000	0.000	0.000	0.000	0.000	0.000
251	D	250	VAL	0	-0.036	-0.016	50.541	0.000	0.000	0.000	0.000	0.000	0.000
252	D	251	MET	0	-0.034	-0.005	47.896	0.000	0.000	0.000	0.000	0.000	0.000
253	D	252	GLN	0	-0.001	0.002	50.951	0.001	0.001	0.000	0.000	0.000	0.000
254	D	253	ALA	0	-0.028	-0.010	52.528	0.000	0.000	0.000	0.000	0.000	0.000
255	D	254	ASN	0	-0.039	-0.025	54.567	0.000	0.000	0.000	0.000	0.000	0.000
256	D	255	PRO	0	0.041	0.013	53.799	0.000	0.000	0.000	0.000	0.000	0.000
257	D	256	MET	0	-0.039	0.000	54.567	0.000	0.000	0.000	0.000	0.000	0.000
258	D	257	ARG	1	0.834	0.937	51.019	0.005	0.005	0.000	0.000	0.000	0.000
259	D	258	GLN	0	0.031	-0.012	48.664	0.000	0.000	0.000	0.000	0.000	0.000
260	D	259	ALA	0	-0.015	-0.022	45.167	-0.002	-0.002	0.000	0.000	0.000	0.000
261	D	260	ALA	0	-0.008	0.001	41.891	0.002	0.002	0.000	0.000	0.000	0.000
262	D	261	VAL	0	-0.031	-0.021	39.217	-0.003	-0.003	0.000	0.000	0.000	0.000
263	D	262	ASP	-1	-0.783	-0.892	33.115	0.006	0.006	0.000	0.000	0.000	0.000
264	D	263	VAL	0	-0.078	-0.032	33.544	0.000	0.000	0.000	0.000	0.000	0.000
265	D	264	TYR	0	-0.011	-0.030	34.452	0.001	0.001	0.000	0.000	0.000	0.000
266	D	265	GLU	-1	-0.815	-0.885	35.604	-0.009	-0.009	0.000	0.000	0.000	0.000
267	D	266	ASN	0	-0.035	-0.014	34.390	-0.002	-0.002	0.000	0.000	0.000	0.000
268	D	267	GLU	-1	-0.811	-0.884	30.678	0.005	0.005	0.000	0.000	0.000	0.000
269	D	268	PRO	0	0.031	0.003	28.562	0.000	0.000	0.000	0.000	0.000	0.000
270	D	269	ALA	0	0.001	0.029	31.281	-0.001	-0.001	0.000	0.000	0.000	0.000
271	D	270	LEU	0	0.003	-0.012	33.260	0.004	0.004	0.000	0.000	0.000	0.000
272	D	271	PRO	0	0.041	0.004	36.984	-0.003	-0.003	0.000	0.000	0.000	0.000
273	D	272	ASN	0	-0.033	-0.009	37.178	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	273	ASN	0	-0.049	-0.034	34.844	-0.001	-0.001	0.000	0.000	0.000	0.000
275	D	274	GLU	-1	-0.806	-0.893	38.424	0.003	0.003	0.000	0.000	0.000	0.000
276	D	275	PRO	0	0.044	0.016	40.404	0.001	0.001	0.000	0.000	0.000	0.000
277	D	276	LEU	0	-0.018	-0.003	41.238	0.000	0.000	0.000	0.000	0.000	0.000
278	D	277	LEU	0	-0.023	-0.010	37.965	0.000	0.000	0.000	0.000	0.000	0.000
279	D	278	SER	0	-0.085	-0.049	42.594	0.001	0.001	0.000	0.000	0.000	0.000
280	D	279	LEU	0	-0.015	-0.001	46.123	0.000	0.000	0.000	0.000	0.000	0.000
281	D	280	PRO	0	0.020	0.010	46.999	0.000	0.000	0.000	0.000	0.000	0.000
282	D	281	ASN	0	-0.038	-0.023	48.951	0.001	0.001	0.000	0.000	0.000	0.000
283	D	282	VAL	0	-0.023	-0.025	43.349	-0.002	-0.002	0.000	0.000	0.000	0.000
284	D	283	LEU	0	-0.003	0.013	40.603	0.002	0.002	0.000	0.000	0.000	0.000
285	D	284	CYS	0	0.001	0.009	38.976	-0.003	-0.003	0.000	0.000	0.000	0.000
286	D	285	ALA	0	0.008	0.007	35.397	0.003	0.003	0.000	0.000	0.000	0.000
287	D	286	PRO	0	0.011	0.014	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
288	D	287	HIS	1	0.811	0.885	29.757	0.006	0.006	0.000	0.000	0.000	0.000
289	D	288	LEU	0	0.023	-0.004	29.518	-0.001	-0.001	0.000	0.000	0.000	0.000
290	D	289	GLY	0	-0.022	-0.010	30.206	-0.001	-0.001	0.000	0.000	0.000	0.000
291	D	290	TYR	0	-0.011	-0.007	24.457	-0.005	-0.005	0.000	0.000	0.000	0.000
292	D	291	VAL	0	-0.021	0.005	25.308	-0.001	-0.001	0.000	0.000	0.000	0.000
293	D	292	GLU	-1	-0.740	-0.848	26.065	0.000	0.000	0.000	0.000	0.000	0.000
294	D	293	LYS	1	0.887	0.946	21.853	-0.057	-0.057	0.000	0.000	0.000	0.000
295	D	294	ASN	0	-0.035	-0.047	23.469	-0.003	-0.003	0.000	0.000	0.000	0.000
296	D	295	SER	0	-0.063	-0.050	23.599	-0.014	-0.014	0.000	0.000	0.000	0.000
297	D	296	TYR	0	0.032	0.002	20.559	-0.016	-0.016	0.000	0.000	0.000	0.000
298	D	297	GLU	-1	-0.711	-0.835	19.101	0.036	0.036	0.000	0.000	0.000	0.000
299	D	298	ILE	0	-0.026	-0.008	18.807	-0.017	-0.017	0.000	0.000	0.000	0.000
300	D	299	TYR	0	-0.050	-0.033	19.250	-0.029	-0.029	0.000	0.000	0.000	0.000
301	D	300	PHE	0	0.042	0.002	14.476	-0.024	-0.024	0.000	0.000	0.000	0.000
302	D	301	GLN	0	-0.013	-0.008	14.372	0.018	0.018	0.000	0.000	0.000	0.000
303	D	302	ALA	0	-0.022	-0.009	14.457	-0.050	-0.050	0.000	0.000	0.000	0.000
304	D	303	ALA	0	0.021	0.015	14.230	-0.062	-0.062	0.000	0.000	0.000	0.000
305	D	304	PHE	0	0.057	0.019	10.274	-0.042	-0.042	0.000	0.000	0.000	0.000
306	D	305	GLU	-1	-0.802	-0.878	9.593	-0.444	-0.444	0.000	0.000	0.000	0.000
307	D	306	ASN	0	-0.070	-0.037	10.327	-0.183	-0.183	0.000	0.000	0.000	0.000
308	D	307	VAL	0	0.026	0.015	5.853	-0.145	-0.145	0.000	0.000	0.000	0.000
309	D	308	VAL	0	-0.020	-0.004	5.784	-0.526	-0.526	0.000	0.000	0.000	0.000
310	D	309	LYS	1	0.822	0.889	6.469	0.140	0.140	0.000	0.000	0.000	0.000
311	D	310	PHE	0	0.018	0.012	6.724	-0.104	-0.104	0.000	0.000	0.000	0.000
312	D	311	ALA	0	-0.010	0.004	2.484	-0.743	-0.144	0.556	-0.264	-0.891	0.001
313	D	312	HIS	0	-0.016	0.002	2.682	-3.867	-2.755	1.097	-0.893	-1.316	-0.011
314	D	313	SER	0	-0.093	-0.044	4.939	0.558	0.605	-0.001	-0.002	-0.045	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:0:MET)