FMO DATABASE

FMODB ID: YZ5K2

Calculation Name: 3RR2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RR2

Chain ID: A

ChEMBL ID:

UniProt ID: B2HL85

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3877941.020194
FMO2-HF: Nuclear repulsion	3767891.783582
FMO2-HF: Total energy	-110049.236612
FMO2-MP2: Total energy	-110370.388404

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-4.441	-2.266	0.016	-1.283	-0.907	0.004

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.012

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	2	THR	0	-0.028	-0.023	3.476	-4.081	-1.906	0.016	-1.283	-0.907	0.004
4	A	3	ILE	0	-0.011	-0.006	6.186	0.565	0.565	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.008	0.018	8.806	-0.149	-0.149	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.920	-0.963	10.421	-0.277	-0.277	0.000	0.000	0.000	0.000
7	A	6	ASN	0	0.025	0.025	13.356	0.071	0.071	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.044	0.014	16.162	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.000	-0.020	18.455	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.005	-0.001	12.530	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.035	-0.013	13.092	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.044	0.000	16.253	0.036	0.036	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.022	-0.009	18.176	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.027	-0.023	16.444	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.047	-0.031	17.412	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.022	0.019	20.544	0.005	0.005	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.022	0.004	21.665	0.028	0.028	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.033	-0.021	24.526	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.815	0.880	27.326	0.164	0.164	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.028	-0.007	30.587	0.001	0.001	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.788	0.858	31.739	0.146	0.146	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.854	0.922	36.308	0.109	0.109	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.029	0.010	37.133	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	THR	0	0.016	0.011	37.029	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.807	-0.881	39.949	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.014	-0.012	42.254	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.037	-0.006	40.190	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.016	0.011	41.231	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.001	0.015	38.047	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.787	-0.856	31.857	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.022	0.001	33.731	0.001	0.001	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.037	-0.018	28.147	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.029	0.012	29.610	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.782	0.884	20.981	0.292	0.292	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.005	0.002	24.729	0.017	0.017	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.718	-0.822	24.117	-0.271	-0.271	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.028	-0.005	25.960	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.008	-0.025	21.825	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.055	-0.018	21.779	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.036	0.009	20.071	0.024	0.024	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.037	-0.009	22.858	0.015	0.015	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.002	0.007	25.874	0.017	0.017	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.088	-0.072	26.827	0.017	0.017	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.051	0.022	26.319	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.907	0.951	26.992	0.119	0.119	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.754	-0.866	23.827	-0.199	-0.199	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.770	0.817	20.370	0.283	0.283	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.041	-0.014	24.138	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.029	0.009	27.332	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.028	0.007	20.626	0.009	0.009	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.003	0.009	23.777	0.006	0.006	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.048	-0.018	24.662	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.023	0.024	24.900	0.011	0.011	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.765	-0.849	21.001	-0.204	-0.204	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.019	-0.005	23.891	0.010	0.010	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.033	0.015	26.565	0.011	0.011	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.778	-0.865	22.833	-0.137	-0.137	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.733	0.847	20.827	0.166	0.166	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.042	-0.003	25.686	0.008	0.008	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.028	-0.014	28.515	0.008	0.008	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.052	-0.027	30.081	0.005	0.005	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.050	-0.012	27.934	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.893	0.934	28.771	0.041	0.041	0.000	0.000	0.000	0.000
64	A	63	PRO	0	-0.003	-0.024	27.412	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.797	-0.872	29.061	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.020	0.024	31.296	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.071	-0.025	32.269	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.027	0.012	29.947	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.032	-0.021	33.418	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.820	-0.935	34.211	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	70	PRO	0	-0.070	-0.002	36.781	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.015	-0.032	36.096	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	72	SER	0	0.033	-0.005	38.514	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.007	0.002	36.779	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.041	0.017	31.290	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.007	0.007	31.254	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.075	0.048	31.469	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.000	-0.008	29.683	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.011	0.013	27.276	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.038	0.023	27.118	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.002	0.013	29.011	0.003	0.003	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.039	-0.007	23.463	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.009	-0.016	23.357	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.054	-0.039	24.796	0.003	0.003	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.011	0.006	26.660	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.081	-0.041	21.331	0.004	0.004	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.747	0.823	20.073	0.187	0.187	0.000	0.000	0.000	0.000
88	A	87	GLY	0	-0.006	0.016	23.568	0.011	0.011	0.000	0.000	0.000	0.000
89	A	88	TYR	0	-0.047	-0.033	24.640	0.013	0.013	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.875	0.923	29.327	0.054	0.054	0.000	0.000	0.000	0.000
91	A	90	CYS	0	0.000	0.010	31.646	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.014	-0.013	33.589	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.022	0.006	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.019	-0.011	38.238	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	MET	0	0.007	0.008	38.586	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	PRO	0	-0.010	0.015	42.395	0.004	0.004	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.891	-0.963	44.527	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.001	-0.018	46.938	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.046	0.005	38.671	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	99	SER	0	0.008	-0.029	40.747	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	ILE	0	0.028	0.009	41.492	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.796	-0.882	38.749	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.794	0.864	35.279	0.099	0.099	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.854	0.926	36.934	0.059	0.059	0.000	0.000	0.000	0.000
105	A	104	MET	0	-0.019	-0.013	38.273	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.020	0.019	31.042	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.006	-0.005	33.182	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.931	0.957	34.051	0.061	0.061	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.029	0.000	32.546	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	TYR	0	-0.023	-0.012	26.471	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.009	0.011	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.038	-0.012	33.198	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.900	-0.928	34.899	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.047	-0.031	37.276	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.003	0.003	40.827	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.021	-0.023	43.294	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.042	-0.026	45.649	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.060	0.035	48.099	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.011	-0.011	48.318	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.020	-0.015	47.727	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.828	-0.917	44.918	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.014	-0.004	42.432	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	MET	0	-0.026	0.020	43.248	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.083	0.028	45.520	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.010	-0.016	47.668	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.024	0.017	43.081	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	ILE	0	0.035	0.017	42.494	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.018	0.013	44.215	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.862	0.936	45.401	0.046	0.046	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.040	0.020	41.015	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.825	-0.918	42.995	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.860	-0.940	44.739	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.079	-0.031	42.430	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	ALA	0	0.028	0.005	41.373	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.754	0.883	42.583	0.040	0.040	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.094	-0.042	44.987	0.003	0.003	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.844	-0.926	40.598	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.922	-0.955	39.978	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.766	0.870	35.588	0.038	0.038	0.000	0.000	0.000	0.000
140	A	139	TYR	0	-0.034	-0.015	36.006	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.034	0.010	31.831	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.015	-0.004	35.206	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.040	-0.022	31.276	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	GLN	0	0.015	0.010	32.788	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	GLN	0	-0.075	-0.062	29.947	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	145	PHE	0	0.021	0.001	26.667	0.006	0.006	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.809	-0.878	29.106	-0.118	-0.118	0.000	0.000	0.000	0.000
148	A	147	ASN	0	0.007	0.003	31.987	0.005	0.005	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.045	0.004	34.200	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.015	0.013	35.572	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ASN	0	-0.052	-0.023	30.118	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	PRO	0	0.015	0.027	28.128	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.022	0.003	28.890	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.043	0.012	23.133	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	154	HIS	0	0.020	-0.001	23.869	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.020	0.017	24.588	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.045	0.016	22.649	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.042	-0.017	18.970	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.038	-0.040	21.032	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.005	0.010	23.464	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.780	-0.879	19.930	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.828	-0.869	18.513	-0.374	-0.374	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.042	0.026	20.557	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	TRP	0	0.000	0.013	22.537	0.011	0.011	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.955	0.993	16.042	0.395	0.395	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.859	-0.938	19.341	-0.346	-0.346	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.063	-0.050	21.445	0.016	0.016	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.878	-0.927	22.878	-0.172	-0.172	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.017	0.008	23.841	0.018	0.018	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.777	0.861	25.995	0.177	0.177	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.001	0.012	27.891	0.006	0.006	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.790	-0.876	30.005	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.011	-0.007	33.545	0.007	0.007	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.006	0.011	28.285	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.025	0.018	32.750	0.008	0.008	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.008	-0.002	31.371	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.035	0.025	33.876	0.008	0.008	0.000	0.000	0.000	0.000
178	A	177	VAL	0	-0.002	-0.009	35.409	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.035	-0.023	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.017	0.002	34.253	0.003	0.003	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.081	0.053	36.463	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.003	0.005	32.927	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	182	THR	0	-0.007	-0.008	29.045	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	183	ILE	0	0.027	0.014	30.812	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	184	THR	0	0.007	-0.005	33.383	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.036	0.012	30.263	0.002	0.002	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.018	-0.019	27.367	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.021	0.017	29.511	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.046	-0.033	31.378	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.034	-0.016	25.253	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.005	-0.003	26.654	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.797	0.892	29.506	0.094	0.094	0.000	0.000	0.000	0.000
193	A	192	GLN	0	-0.025	-0.009	28.669	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.769	0.863	23.602	0.162	0.162	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.808	0.894	30.567	0.119	0.119	0.000	0.000	0.000	0.000
196	A	195	PRO	0	0.019	0.013	32.670	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.024	-0.010	35.799	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.012	0.008	33.155	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	GLN	0	-0.008	0.001	35.156	0.004	0.004	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.005	-0.013	30.998	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	200	VAL	0	0.020	0.007	35.920	0.006	0.006	0.000	0.000	0.000	0.000
202	A	201	ALA	0	0.007	0.008	36.748	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.001	-0.006	37.740	0.005	0.005	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.771	-0.865	39.437	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.006	0.010	40.703	0.002	0.002	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.036	0.013	43.321	0.003	0.003	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.025	0.004	47.087	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.023	-0.029	49.478	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.003	0.023	49.679	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	VAL	0	-0.007	-0.033	49.746	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.041	0.012	48.658	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	211	SER	0	0.019	-0.023	52.324	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.033	0.006	53.189	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.043	0.030	49.967	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	GLN	0	0.016	0.022	45.662	0.003	0.003	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.919	0.968	48.906	0.048	0.048	0.000	0.000	0.000	0.000
217	A	216	GLY	0	-0.013	-0.011	51.651	0.002	0.002	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.009	-0.001	48.520	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	HIS	1	0.766	0.885	47.074	0.066	0.066	0.000	0.000	0.000	0.000
220	A	219	PRO	0	0.043	0.019	47.139	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	220	ILE	0	0.010	0.007	43.059	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.006	0.002	44.891	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.030	0.018	42.357	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.039	-0.030	40.950	0.002	0.002	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.025	0.005	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.010	0.011	44.470	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.014	0.009	47.379	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	PHE	0	-0.030	-0.031	50.417	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.006	0.001	50.629	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	PRO	0	-0.007	0.013	45.558	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.033	0.014	43.682	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.022	-0.011	44.633	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.039	-0.017	39.395	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.843	-0.921	39.993	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.039	-0.041	38.729	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.008	0.004	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.054	-0.017	35.297	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.052	-0.021	37.022	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.773	-0.865	38.288	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.822	-0.878	40.627	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	240	VAL	0	-0.005	-0.007	40.935	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	ILE	0	0.030	0.013	41.516	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	THR	0	-0.034	-0.036	42.833	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.039	-0.011	42.099	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	GLY	0	0.008	0.013	44.971	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	245	ASN	0	0.024	-0.014	44.844	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.813	-0.892	45.435	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	247	ASH	0	-0.029	-0.016	45.780	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.024	0.022	41.519	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.022	-0.017	41.449	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.818	-0.895	42.671	-0.077	-0.077	0.000	0.000	0.000	0.000
252	A	251	LEU	0	0.029	0.023	39.802	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.014	-0.002	38.131	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.804	0.889	38.627	0.070	0.070	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.786	0.837	40.235	0.082	0.082	0.000	0.000	0.000	0.000
256	A	255	MET	0	-0.003	0.011	32.913	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.006	0.016	35.814	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.010	-0.013	36.981	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.854	-0.893	38.734	-0.086	-0.086	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.746	-0.847	33.654	-0.127	-0.127	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.009	0.020	32.972	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	261	LEU	0	-0.043	-0.023	29.293	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.017	0.003	32.320	0.008	0.008	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.023	-0.009	31.139	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.036	0.021	33.660	0.009	0.009	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.033	-0.027	35.971	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	SER	0	-0.048	-0.043	35.364	0.005	0.005	0.000	0.000	0.000	0.000
268	A	267	SER	0	-0.016	-0.039	33.109	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	268	GLY	0	0.018	0.022	35.014	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	ALA	0	-0.008	-0.020	38.329	0.004	0.004	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.005	0.002	34.947	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	VAL	0	0.056	0.009	35.068	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	TRP	0	-0.043	-0.034	37.333	0.003	0.003	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.007	-0.003	39.111	0.003	0.003	0.000	0.000	0.000	0.000
275	A	274	ALA	0	0.008	0.004	36.104	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	ARG	1	0.868	0.933	38.044	0.083	0.083	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.850	-0.900	40.467	-0.072	-0.072	0.000	0.000	0.000	0.000
278	A	277	LEU	0	0.035	0.014	38.860	0.002	0.002	0.000	0.000	0.000	0.000
279	A	278	ALA	0	-0.009	-0.005	38.747	0.002	0.002	0.000	0.000	0.000	0.000
280	A	279	HIS	0	-0.048	-0.025	40.680	0.003	0.003	0.000	0.000	0.000	0.000
281	A	280	ARG	1	0.664	0.799	44.226	0.078	0.078	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.017	-0.008	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	282	GLU	-1	-0.889	-0.945	44.065	-0.071	-0.071	0.000	0.000	0.000	0.000
284	A	283	ASN	0	-0.033	-0.035	40.257	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	284	ALA	0	0.006	0.012	40.141	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.042	-0.029	38.634	0.002	0.002	0.000	0.000	0.000	0.000
287	A	286	LYS	1	0.810	0.918	36.345	0.080	0.080	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.025	-0.009	28.608	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.000	0.002	32.898	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	289	VAL	0	-0.012	-0.006	27.627	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	290	VAL	0	-0.009	-0.006	30.643	0.008	0.008	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.006	-0.006	28.430	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	292	LEU	0	-0.011	-0.007	29.221	0.013	0.013	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.035	-0.015	29.421	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.751	-0.846	30.523	-0.124	-0.124	0.000	0.000	0.000	0.000
296	A	295	PHE	0	0.081	0.047	30.520	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	296	GLY	0	-0.002	0.015	32.281	0.008	0.008	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.818	-0.894	35.461	-0.102	-0.102	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.872	0.925	38.016	0.083	0.083	0.000	0.000	0.000	0.000
300	A	299	TYR	0	-0.036	-0.001	35.470	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)