FMO DATABASE

FMODB ID: 6N5YZ

Calculation Name: 1RWR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RWR

Chain ID: A

ChEMBL ID:

UniProt ID: P12255

Base Structure: X-ray

Registration Date: 2023-06-26

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3578255.651364
FMO2-HF: Nuclear repulsion	3476671.089125
FMO2-HF: Total energy	-101584.56224
FMO2-MP2: Total energy	-101887.559963

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:1:GLN)

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

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.
-10.066	-11.502	10.306	-4.691	-4.179	-0.035

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.014

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	3	LEU	0	-0.050	-0.013	3.863	-2.631	-1.070	-0.019	-0.840	-0.703	0.002
4	A	4	VAL	0	0.031	0.016	4.949	0.486	0.486	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.014	0.008	7.611	-0.338	-0.338	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.031	0.022	11.151	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.007	0.006	13.931	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.048	0.028	17.752	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.029	-0.011	14.322	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.002	0.001	14.975	0.050	0.050	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.020	-0.031	10.834	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.007	0.019	13.603	0.080	0.080	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.002	-0.024	8.564	0.054	0.054	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.057	0.025	11.285	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.018	0.012	11.692	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.014	-0.013	11.554	0.209	0.209	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.838	0.942	13.965	-0.655	-0.655	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.034	0.019	12.777	0.120	0.120	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.006	0.012	10.450	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.015	-0.002	13.217	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.008	0.004	12.784	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.030	0.016	15.464	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.016	-0.010	17.209	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.039	0.033	18.629	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.715	-0.820	20.584	0.022	0.022	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.046	-0.006	23.990	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.056	0.028	25.455	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.008	-0.012	27.562	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.017	-0.003	29.818	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.007	-0.003	28.338	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.037	0.012	22.940	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.007	0.002	20.782	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.019	-0.034	18.115	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.001	0.016	15.240	0.031	0.031	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.881	0.929	14.049	0.238	0.238	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.006	-0.010	8.765	0.096	0.096	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.021	0.024	5.991	0.207	0.207	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.002	-0.015	1.888	-6.802	-10.503	10.280	-3.637	-2.941	-0.035
39	A	39	PHE	0	0.035	0.010	5.583	0.685	0.685	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.024	0.025	3.601	-0.730	-0.026	0.045	-0.214	-0.535	-0.002
41	A	41	VAL	0	-0.018	-0.009	6.529	0.379	0.379	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.035	0.021	7.312	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.003	0.005	9.382	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.045	0.018	11.987	0.158	0.158	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.020	0.000	13.145	-0.110	-0.110	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.025	-0.003	12.154	0.094	0.094	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.003	0.005	14.157	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.013	0.000	14.804	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.008	-0.012	18.412	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.034	0.014	21.095	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.055	0.032	23.999	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.020	0.015	26.432	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.011	-0.001	29.093	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.787	-0.869	27.804	0.171	0.171	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.015	0.014	27.321	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.042	-0.023	25.381	0.022	0.022	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.021	0.003	21.301	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.900	0.931	23.315	-0.204	-0.204	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.042	-0.028	16.743	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.012	0.001	18.394	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.007	0.017	19.160	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.014	0.001	22.476	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.050	-0.019	20.968	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.014	0.007	23.459	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.833	0.909	24.518	-0.135	-0.135	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.012	-0.021	21.088	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.030	-0.017	22.129	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.057	-0.039	19.600	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.076	-0.017	23.376	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.016	-0.031	26.357	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.785	0.857	28.680	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.041	-0.032	27.137	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.014	0.017	24.255	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.059	-0.029	26.186	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.009	0.003	23.942	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.001	-0.001	18.133	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.013	0.009	17.517	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.004	-0.001	13.028	0.027	0.027	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.774	-0.853	13.803	-0.377	-0.377	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.022	-0.005	8.340	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.048	-0.044	10.838	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.775	-0.839	8.546	-1.327	-1.327	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.018	-0.027	10.055	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.005	0.013	5.574	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.018	0.013	7.498	0.247	0.247	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.020	-0.023	6.486	-0.448	-0.448	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.801	0.867	6.555	-0.133	-0.133	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.011	-0.005	7.989	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.010	-0.005	10.772	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.034	0.024	12.154	0.076	0.076	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.061	-0.054	14.821	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.028	0.005	13.908	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.776	-0.894	17.240	0.252	0.252	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.022	0.002	19.211	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.001	-0.004	21.641	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.028	0.009	23.561	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.820	0.902	26.950	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.068	0.045	26.080	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.034	-0.020	23.858	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.774	-0.855	24.216	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.020	-0.007	18.155	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.002	-0.005	18.678	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.005	0.000	12.664	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.020	0.001	14.458	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.001	-0.027	8.833	0.039	0.039	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.014	-0.007	12.939	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.043	-0.009	10.658	0.136	0.136	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.040	-0.015	12.737	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.039	-0.014	10.879	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.044	-0.031	10.589	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.022	0.001	11.356	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.005	-0.002	13.086	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.020	0.017	14.489	0.093	0.093	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.032	0.004	14.051	0.038	0.038	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.022	-0.008	16.877	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.011	0.010	18.473	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.008	-0.008	20.841	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.051	-0.037	22.800	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.043	0.034	21.638	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.026	-0.011	23.751	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.005	-0.031	24.985	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.026	0.000	17.533	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.001	-0.003	20.620	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.020	-0.005	15.219	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.000	-0.021	16.691	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.025	-0.029	15.146	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.032	0.020	17.228	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.814	0.871	14.116	0.504	0.504	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.024	-0.018	17.851	0.031	0.031	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.021	-0.006	20.863	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.039	-0.020	22.381	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.001	-0.002	25.288	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.061	0.034	28.777	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.018	0.016	27.986	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.880	0.940	28.762	0.056	0.056	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.056	0.018	22.805	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.032	0.039	25.830	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.022	-0.019	20.410	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.758	-0.836	22.719	-0.184	-0.184	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.017	-0.003	21.408	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.062	0.017	21.579	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.028	-0.014	16.283	0.039	0.039	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.105	0.073	16.375	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.048	-0.042	15.699	0.061	0.061	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.036	0.030	15.107	-0.059	-0.059	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.007	-0.009	14.872	0.041	0.041	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.004	0.000	15.292	0.011	0.011	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.719	-0.818	12.204	0.165	0.165	0.000	0.000	0.000	0.000
149	A	149	ARG	1	1.008	0.986	17.012	-0.222	-0.222	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.047	-0.010	17.418	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.009	0.000	18.406	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.028	-0.017	18.119	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.000	0.008	20.418	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.061	0.016	22.420	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.039	-0.042	24.218	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.043	-0.007	25.995	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.028	0.024	22.359	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.046	0.023	26.958	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.053	-0.039	25.573	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.025	0.002	19.132	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.736	-0.824	23.044	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.023	-0.013	19.359	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.036	0.011	20.465	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.023	0.027	18.769	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.739	0.859	20.121	0.278	0.278	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.009	0.001	20.590	0.029	0.029	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.001	-0.011	20.038	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.878	0.933	19.319	0.178	0.178	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.008	0.008	19.913	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.003	-0.024	19.588	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.016	0.018	20.934	0.033	0.033	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.003	0.021	21.767	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.011	0.010	21.831	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.016	-0.002	24.211	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.028	0.015	25.802	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.917	0.938	24.578	-0.185	-0.185	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.089	0.042	29.894	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.024	0.011	33.579	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.869	0.950	31.361	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.035	0.004	31.095	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.005	0.022	30.384	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.050	0.050	27.207	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.837	-0.898	29.163	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.014	-0.018	25.399	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.003	0.007	26.314	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.009	-0.011	23.417	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.011	-0.011	24.461	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.027	0.016	24.003	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.011	0.008	24.867	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.018	-0.012	25.393	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.014	0.000	25.995	0.033	0.033	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.892	0.924	25.771	0.143	0.143	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.036	-0.050	25.234	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.795	-0.880	26.306	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.029	-0.035	24.052	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.067	-0.029	27.044	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.056	-0.052	30.270	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.796	0.881	28.205	0.041	0.041	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.877	0.941	30.112	0.070	0.070	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.012	0.012	29.309	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.022	-0.017	30.380	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.029	0.009	30.641	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.054	-0.012	26.176	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.015	0.009	30.271	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.003	-0.015	25.825	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.002	0.009	25.952	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.014	0.018	25.112	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.968	0.993	27.193	0.222	0.222	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.031	0.016	24.515	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.009	-0.011	24.123	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.032	-0.018	26.596	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.045	0.015	30.091	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.007	0.006	33.105	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.042	-0.007	27.652	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.072	-0.069	27.387	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.021	0.013	25.483	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.015	-0.005	24.395	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.804	-0.871	24.120	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.001	0.010	24.004	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.018	-0.006	24.419	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.062	0.018	26.789	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.015	-0.008	24.376	0.008	0.008	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.029	-0.005	24.189	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.015	0.018	25.101	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.061	-0.025	26.014	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.056	-0.043	28.428	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.055	0.016	29.499	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.823	0.885	31.021	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.010	-0.018	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.005	0.003	29.679	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.034	-0.020	30.281	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.011	0.002	27.745	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.016	-0.003	28.718	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.024	0.001	28.316	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.019	-0.029	29.355	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.749	-0.857	28.038	-0.203	-0.203	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.006	-0.003	30.593	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.031	0.018	33.482	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.039	-0.014	27.401	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.005	0.010	30.947	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.052	-0.033	29.374	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.875	0.923	27.374	0.086	0.086	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.022	-0.028	27.273	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.029	0.005	29.607	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.009	0.016	28.923	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.034	-0.023	29.952	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.002	0.008	29.982	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.008	-0.007	32.598	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.061	0.013	33.359	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.037	-0.002	35.451	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.035	0.010	37.460	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.017	0.001	36.454	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.010	0.013	34.226	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.025	-0.009	34.529	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.005	-0.006	32.484	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.019	-0.003	33.294	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.021	-0.011	32.770	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.015	0.007	33.478	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.059	0.026	34.497	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.865	-0.898	34.346	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.019	-0.006	34.080	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.021	0.018	33.573	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.013	-0.015	32.949	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.043	0.026	33.748	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.847	-0.902	35.023	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	-0.005	35.041	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.010	-0.006	36.871	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.026	-0.004	37.671	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.001	0.003	38.945	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.844	0.907	41.778	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.060	0.039	41.684	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.008	0.003	40.742	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.020	0.010	38.660	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.022	-0.013	38.929	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.002	0.003	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.902	0.945	37.799	0.039	0.039	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.045	0.012	37.473	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.000	0.010	37.796	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.000	0.005	38.617	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.013	0.000	39.504	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.001	-0.004	38.466	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.037	-0.013	38.082	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.004	-0.015	37.754	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.002	0.026	38.251	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.828	0.891	39.514	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.015	0.010	39.236	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.020	0.009	41.272	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.037	0.008	41.756	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.015	-0.005	43.889	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.013	-0.016	45.861	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.009	0.000	47.529	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.007	0.009	45.265	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.029	0.002	42.911	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.044	-0.025	43.391	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.035	0.011	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.027	-0.005	42.259	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.055	0.043	41.570	-0.002	-0.002	0.000	0.000	0.000	0.000

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