FMO DATABASE

FMODB ID: 1NJNZ

Calculation Name: 3GCO-A-Xray372

Preferred Name:

Target Type:

Ligand Name: monoisopropylphosphorylserine

ligand 3-letter code: MIS

PDB ID: 3GCO

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEE3

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	303
LigandCharge	MIS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3788575.622841
FMO2-HF: Nuclear repulsion	3676234.057551
FMO2-HF: Total energy	-112341.56529
FMO2-MP2: Total energy	-112671.888324

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:38:ASP)

Summations of interaction energy for fragment #1(A:38:ASP)

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.
57.886	59.733	-0.013	-0.986	-0.847	0.002

Interaction energy analysis for fragmet #1(A:38:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.971 / q_NPA : -0.999

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	40	THR	0	0.001	-0.040	3.533	-4.383	-2.607	-0.012	-0.986	-0.778	0.002
4	A	41	ASP	-1	-0.918	-0.916	5.965	24.003	24.003	0.000	0.000	0.000	0.000
5	A	42	GLU	-1	-1.002	-1.005	5.133	29.977	30.048	-0.001	0.000	-0.069	0.000
6	A	43	THR	0	-0.034	-0.023	8.931	-1.092	-1.092	0.000	0.000	0.000	0.000
7	A	44	PRO	0	-0.001	0.002	12.301	-0.203	-0.203	0.000	0.000	0.000	0.000
8	A	45	ALA	0	0.022	0.017	13.345	-1.189	-1.189	0.000	0.000	0.000	0.000
9	A	46	SER	0	0.022	0.007	16.029	-0.400	-0.400	0.000	0.000	0.000	0.000
10	A	47	TYR	0	0.065	0.026	19.172	-0.313	-0.313	0.000	0.000	0.000	0.000
11	A	48	ASN	0	0.042	0.006	21.865	-0.518	-0.518	0.000	0.000	0.000	0.000
12	A	49	LEU	0	-0.014	-0.005	23.420	-0.449	-0.449	0.000	0.000	0.000	0.000
13	A	50	ALA	0	0.054	0.018	25.284	-0.403	-0.403	0.000	0.000	0.000	0.000
14	A	51	VAL	0	-0.001	0.007	25.751	-0.365	-0.365	0.000	0.000	0.000	0.000
15	A	52	ARG	1	0.898	0.943	24.260	-11.773	-11.773	0.000	0.000	0.000	0.000
16	A	53	ARG	1	0.843	0.922	28.651	-10.170	-10.170	0.000	0.000	0.000	0.000
17	A	54	ALA	0	0.023	0.015	31.288	-0.303	-0.303	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.022	0.015	31.296	-0.250	-0.250	0.000	0.000	0.000	0.000
19	A	56	PRO	0	-0.005	0.005	32.381	-0.222	-0.222	0.000	0.000	0.000	0.000
20	A	57	ALA	0	-0.014	0.005	35.472	-0.211	-0.211	0.000	0.000	0.000	0.000
21	A	58	VAL	0	-0.041	-0.013	35.823	-0.239	-0.239	0.000	0.000	0.000	0.000
22	A	59	VAL	0	-0.052	-0.027	37.935	0.106	0.106	0.000	0.000	0.000	0.000
23	A	60	ASN	0	0.028	0.007	38.387	0.096	0.096	0.000	0.000	0.000	0.000
24	A	61	VAL	0	-0.017	-0.011	41.709	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	62	TYR	0	-0.029	-0.023	41.779	0.058	0.058	0.000	0.000	0.000	0.000
26	A	63	ASN	0	-0.013	0.004	47.418	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	64	ARG	1	0.933	0.955	50.413	-6.122	-6.122	0.000	0.000	0.000	0.000
28	A	65	GLY	0	0.033	-0.007	52.938	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	66	LEU	0	-0.028	-0.013	56.252	0.038	0.038	0.000	0.000	0.000	0.000
30	A	67	ASN	0	-0.046	-0.028	55.793	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	68	THR	0	0.019	-0.013	60.049	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	69	ASN	0	0.003	0.005	57.748	-0.092	-0.092	0.000	0.000	0.000	0.000
33	A	70	SER	0	0.073	0.042	57.408	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	71	HIS	1	0.827	0.931	59.636	-5.309	-5.309	0.000	0.000	0.000	0.000
35	A	72	ASN	0	0.009	-0.015	62.238	0.006	0.006	0.000	0.000	0.000	0.000
36	A	73	GLN	0	-0.006	0.014	56.742	0.111	0.111	0.000	0.000	0.000	0.000
37	A	74	LEU	0	0.005	-0.001	54.428	0.011	0.011	0.000	0.000	0.000	0.000
38	A	75	GLU	-1	-0.886	-0.935	52.771	5.967	5.967	0.000	0.000	0.000	0.000
39	A	76	ILE	0	-0.029	-0.020	46.615	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	77	ARG	1	0.878	0.975	50.528	-5.643	-5.643	0.000	0.000	0.000	0.000
41	A	78	THR	0	-0.004	-0.008	48.105	0.053	0.053	0.000	0.000	0.000	0.000
42	A	79	LEU	0	-0.004	-0.005	41.808	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	80	GLY	0	0.014	0.009	42.597	0.035	0.035	0.000	0.000	0.000	0.000
44	A	81	SER	0	-0.029	-0.001	39.545	0.184	0.184	0.000	0.000	0.000	0.000
45	A	82	GLY	0	0.038	0.017	41.308	-0.219	-0.219	0.000	0.000	0.000	0.000
46	A	83	VAL	0	-0.015	0.009	39.604	0.224	0.224	0.000	0.000	0.000	0.000
47	A	84	ILE	0	0.002	0.007	41.140	-0.245	-0.245	0.000	0.000	0.000	0.000
48	A	85	MET	0	-0.014	-0.008	41.887	0.189	0.189	0.000	0.000	0.000	0.000
49	A	86	ASP	-1	-0.765	-0.896	43.729	6.434	6.434	0.000	0.000	0.000	0.000
50	A	87	GLN	0	0.022	-0.010	42.603	-0.144	-0.144	0.000	0.000	0.000	0.000
51	A	88	ARG	1	0.838	0.941	46.159	-6.103	-6.103	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.014	-0.008	47.269	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	90	TYR	0	-0.023	-0.008	48.255	-0.094	-0.094	0.000	0.000	0.000	0.000
54	A	91	ILE	0	-0.009	-0.011	44.518	0.152	0.152	0.000	0.000	0.000	0.000
55	A	92	ILE	0	0.014	0.008	44.720	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	93	THR	0	0.010	-0.004	44.779	0.155	0.155	0.000	0.000	0.000	0.000
57	A	94	ASN	0	0.027	0.004	45.191	0.029	0.029	0.000	0.000	0.000	0.000
58	A	95	LYS	1	0.853	0.927	47.702	-5.713	-5.713	0.000	0.000	0.000	0.000
59	A	96	HIS	1	0.765	0.850	46.065	-6.763	-6.763	0.000	0.000	0.000	0.000
60	A	97	VAL	0	0.003	0.012	45.792	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	98	ILE	0	-0.003	-0.007	48.967	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	99	ASN	0	0.045	0.033	51.833	-0.182	-0.182	0.000	0.000	0.000	0.000
63	A	100	ASP	-1	-0.918	-0.947	54.866	5.493	5.493	0.000	0.000	0.000	0.000
64	A	101	ALA	0	-0.041	-0.011	54.010	0.019	0.019	0.000	0.000	0.000	0.000
65	A	102	ASP	-1	-0.840	-0.907	55.935	5.318	5.318	0.000	0.000	0.000	0.000
66	A	103	GLN	0	-0.051	-0.045	53.679	0.003	0.003	0.000	0.000	0.000	0.000
67	A	104	ILE	0	0.015	0.016	50.222	0.100	0.100	0.000	0.000	0.000	0.000
68	A	105	ILE	0	-0.042	-0.019	47.046	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	106	VAL	0	0.007	0.002	44.649	0.113	0.113	0.000	0.000	0.000	0.000
70	A	107	ALA	0	0.009	0.000	42.236	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	108	LEU	0	0.017	-0.002	40.284	0.126	0.126	0.000	0.000	0.000	0.000
72	A	109	GLN	0	0.013	0.002	35.089	0.169	0.169	0.000	0.000	0.000	0.000
73	A	110	ASP	-1	-0.893	-0.924	36.617	7.895	7.895	0.000	0.000	0.000	0.000
74	A	111	GLY	0	0.023	0.011	38.118	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.766	0.865	40.783	-7.514	-7.514	0.000	0.000	0.000	0.000
76	A	113	VAL	0	0.017	0.013	43.747	0.075	0.075	0.000	0.000	0.000	0.000
77	A	114	PHE	0	-0.046	-0.027	45.145	-0.143	-0.143	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.850	-0.920	49.178	5.792	5.792	0.000	0.000	0.000	0.000
79	A	116	ALA	0	-0.055	-0.035	50.110	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	117	LEU	0	-0.013	-0.005	52.215	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	118	LEU	0	0.019	0.000	53.930	0.103	0.103	0.000	0.000	0.000	0.000
82	A	119	VAL	0	-0.054	-0.017	53.732	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	120	GLY	0	0.065	0.029	54.991	-0.120	-0.120	0.000	0.000	0.000	0.000
84	A	121	SER	0	-0.047	-0.025	54.177	0.134	0.134	0.000	0.000	0.000	0.000
85	A	122	ASP	-1	-0.717	-0.849	53.913	5.563	5.563	0.000	0.000	0.000	0.000
86	A	123	SER	0	0.005	-0.023	53.781	0.140	0.140	0.000	0.000	0.000	0.000
87	A	124	LEU	0	-0.072	-0.009	54.159	0.067	0.067	0.000	0.000	0.000	0.000
88	A	125	THR	0	-0.010	-0.034	50.250	0.089	0.089	0.000	0.000	0.000	0.000
89	A	126	ASP	-1	-0.772	-0.873	48.819	6.564	6.564	0.000	0.000	0.000	0.000
90	A	127	LEU	0	-0.008	0.010	46.585	0.162	0.162	0.000	0.000	0.000	0.000
91	A	128	ALA	0	0.008	-0.011	49.499	-0.176	-0.176	0.000	0.000	0.000	0.000
92	A	129	VAL	0	-0.013	0.005	49.465	0.149	0.149	0.000	0.000	0.000	0.000
93	A	130	LEU	0	-0.005	0.002	48.084	-0.120	-0.120	0.000	0.000	0.000	0.000
94	A	131	LYS	1	0.906	0.968	50.299	-5.915	-5.915	0.000	0.000	0.000	0.000
95	A	132	ILE	0	0.030	0.023	46.274	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	133	ASN	0	-0.023	-0.010	50.853	0.021	0.021	0.000	0.000	0.000	0.000
97	A	134	ALA	0	0.049	0.012	48.972	0.102	0.102	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.038	-0.017	49.215	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	136	GLY	0	-0.019	0.004	47.029	0.099	0.099	0.000	0.000	0.000	0.000
100	A	137	GLY	0	0.036	0.016	43.538	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	138	LEU	0	-0.003	0.013	42.925	0.098	0.098	0.000	0.000	0.000	0.000
102	A	139	PRO	0	0.018	0.010	37.831	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.026	-0.013	39.122	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	141	ILE	0	0.024	0.010	35.931	0.226	0.226	0.000	0.000	0.000	0.000
105	A	142	PRO	0	0.001	0.002	33.890	-0.181	-0.181	0.000	0.000	0.000	0.000
106	A	143	ILE	0	0.050	0.028	37.049	0.058	0.058	0.000	0.000	0.000	0.000
107	A	144	ASN	0	-0.027	-0.031	36.147	-0.252	-0.252	0.000	0.000	0.000	0.000
108	A	145	ALA	0	0.023	0.001	39.381	0.038	0.038	0.000	0.000	0.000	0.000
109	A	146	ARG	1	0.928	0.965	40.683	-7.219	-7.219	0.000	0.000	0.000	0.000
110	A	147	ARG	1	0.809	0.895	33.296	-8.598	-8.598	0.000	0.000	0.000	0.000
111	A	148	VAL	0	0.001	-0.009	37.967	-0.151	-0.151	0.000	0.000	0.000	0.000
112	A	149	PRO	0	-0.050	-0.025	36.197	0.167	0.167	0.000	0.000	0.000	0.000
113	A	150	HIS	0	-0.009	-0.002	34.098	-0.307	-0.307	0.000	0.000	0.000	0.000
114	A	151	ILE	0	0.008	-0.003	34.259	0.156	0.156	0.000	0.000	0.000	0.000
115	A	152	GLY	0	-0.007	0.005	31.275	0.038	0.038	0.000	0.000	0.000	0.000
116	A	153	ASP	-1	-0.877	-0.925	29.521	9.443	9.443	0.000	0.000	0.000	0.000
117	A	154	VAL	0	-0.003	-0.008	24.939	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	155	VAL	0	-0.057	-0.049	28.246	-0.240	-0.240	0.000	0.000	0.000	0.000
119	A	156	LEU	0	-0.052	-0.030	26.140	0.334	0.334	0.000	0.000	0.000	0.000
120	A	157	ALA	0	0.025	0.023	30.036	-0.380	-0.380	0.000	0.000	0.000	0.000
121	A	158	ILE	0	-0.035	-0.024	31.559	0.269	0.269	0.000	0.000	0.000	0.000
122	A	159	GLY	0	0.022	-0.006	33.839	-0.322	-0.322	0.000	0.000	0.000	0.000
123	A	160	ASN	0	-0.008	0.008	35.189	0.467	0.467	0.000	0.000	0.000	0.000
124	A	161	PRO	0	0.020	0.028	34.243	-0.248	-0.248	0.000	0.000	0.000	0.000
125	A	162	TYR	0	-0.002	-0.029	36.470	0.051	0.051	0.000	0.000	0.000	0.000
126	A	163	ASN	0	-0.020	-0.015	39.271	0.014	0.014	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.000	0.011	33.346	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	165	GLY	0	0.027	0.024	34.759	0.156	0.156	0.000	0.000	0.000	0.000
129	A	166	GLN	0	-0.059	-0.043	32.923	0.266	0.266	0.000	0.000	0.000	0.000
130	A	167	THR	0	-0.004	-0.002	30.078	0.382	0.382	0.000	0.000	0.000	0.000
131	A	168	ILE	0	-0.050	-0.032	27.504	-0.221	-0.221	0.000	0.000	0.000	0.000
132	A	169	THR	0	-0.026	-0.018	27.825	0.378	0.378	0.000	0.000	0.000	0.000
133	A	170	GLN	0	-0.034	-0.028	23.866	-0.512	-0.512	0.000	0.000	0.000	0.000
134	A	171	GLY	0	0.077	0.048	27.508	0.080	0.080	0.000	0.000	0.000	0.000
135	A	172	ILE	0	-0.013	-0.004	28.232	0.127	0.127	0.000	0.000	0.000	0.000
136	A	173	ILE	0	-0.053	-0.015	30.695	-0.283	-0.283	0.000	0.000	0.000	0.000
137	A	174	SER	0	0.041	0.003	34.127	0.006	0.006	0.000	0.000	0.000	0.000
138	A	175	ALA	0	-0.049	-0.032	35.709	-0.138	-0.138	0.000	0.000	0.000	0.000
139	A	176	THR	0	0.021	0.008	39.048	0.004	0.004	0.000	0.000	0.000	0.000
140	A	177	GLY	0	0.004	0.008	41.573	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	178	ARG	1	0.913	0.964	41.650	-7.431	-7.431	0.000	0.000	0.000	0.000
142	A	179	ILE	0	0.027	0.019	45.449	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	180	GLY	0	0.027	0.031	46.186	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	181	LEU	0	-0.017	-0.011	45.003	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	182	ASN	0	-0.004	-0.004	48.559	-0.127	-0.127	0.000	0.000	0.000	0.000
146	A	183	PRO	0	0.030	0.006	52.134	0.024	0.024	0.000	0.000	0.000	0.000
147	A	184	THR	0	-0.007	-0.025	53.609	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	185	GLY	0	0.007	0.012	55.036	0.056	0.056	0.000	0.000	0.000	0.000
149	A	186	ARG	1	0.928	0.977	51.609	-5.767	-5.767	0.000	0.000	0.000	0.000
150	A	187	GLN	0	0.010	0.005	49.755	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	188	ASN	0	0.009	0.001	46.178	0.054	0.054	0.000	0.000	0.000	0.000
152	A	189	PHE	0	-0.008	-0.001	43.429	0.028	0.028	0.000	0.000	0.000	0.000
153	A	190	LEU	0	-0.033	-0.020	37.715	0.006	0.006	0.000	0.000	0.000	0.000
154	A	191	GLN	0	0.035	0.008	38.076	-0.247	-0.247	0.000	0.000	0.000	0.000
155	A	192	THR	0	-0.042	-0.031	33.289	0.171	0.171	0.000	0.000	0.000	0.000
156	A	193	ASP	-1	-0.782	-0.881	30.961	9.766	9.766	0.000	0.000	0.000	0.000
157	A	194	ALA	0	-0.023	-0.004	30.785	0.288	0.288	0.000	0.000	0.000	0.000
158	A	195	SER	0	-0.024	-0.023	30.759	-0.330	-0.330	0.000	0.000	0.000	0.000
159	A	196	ILE	0	-0.002	0.019	32.758	0.003	0.003	0.000	0.000	0.000	0.000
160	A	197	ASN	0	-0.004	-0.003	34.254	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	198	PRO	0	0.080	0.029	37.995	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	199	GLY	0	0.038	0.027	39.890	0.156	0.156	0.000	0.000	0.000	0.000
163	A	200	ASN	0	-0.033	-0.022	34.991	0.086	0.086	0.000	0.000	0.000	0.000
164	A	201	MIS	-1	-0.832	-0.907	39.009	7.255	7.255	0.000	0.000	0.000	0.000
165	A	202	GLY	0	-0.032	-0.010	42.450	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	203	GLY	0	0.033	0.011	38.831	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	204	ALA	0	-0.018	-0.014	36.244	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	205	LEU	0	0.014	0.020	33.609	0.219	0.219	0.000	0.000	0.000	0.000
169	A	206	VAL	0	0.006	0.006	30.745	-0.225	-0.225	0.000	0.000	0.000	0.000
170	A	207	ASN	0	0.093	0.053	30.589	0.372	0.372	0.000	0.000	0.000	0.000
171	A	208	SER	0	0.028	-0.001	25.413	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	209	LEU	0	-0.044	-0.025	26.935	0.237	0.237	0.000	0.000	0.000	0.000
173	A	210	GLY	0	0.019	0.002	29.325	-0.098	-0.098	0.000	0.000	0.000	0.000
174	A	211	GLU	-1	-0.793	-0.843	31.293	8.361	8.361	0.000	0.000	0.000	0.000
175	A	212	LEU	0	-0.001	-0.001	34.402	0.137	0.137	0.000	0.000	0.000	0.000
176	A	213	MET	0	-0.028	-0.030	33.810	-0.195	-0.195	0.000	0.000	0.000	0.000
177	A	214	GLY	0	0.007	-0.016	37.319	-0.208	-0.208	0.000	0.000	0.000	0.000
178	A	215	ILE	0	-0.021	0.005	39.092	0.143	0.143	0.000	0.000	0.000	0.000
179	A	216	ASN	0	0.008	0.007	36.064	-0.130	-0.130	0.000	0.000	0.000	0.000
180	A	217	THR	0	-0.030	-0.018	40.258	-0.151	-0.151	0.000	0.000	0.000	0.000
181	A	218	LEU	0	0.013	0.010	42.791	-0.098	-0.098	0.000	0.000	0.000	0.000
182	A	219	SER	0	0.056	0.032	40.181	0.175	0.175	0.000	0.000	0.000	0.000
183	A	220	PHE	0	-0.036	-0.030	41.321	-0.253	-0.253	0.000	0.000	0.000	0.000
184	A	221	ASP	-1	-0.812	-0.905	42.019	7.482	7.482	0.000	0.000	0.000	0.000
185	A	222	LYS	1	0.818	0.911	44.404	-6.341	-6.341	0.000	0.000	0.000	0.000
186	A	223	SER	0	0.002	0.001	45.729	0.016	0.016	0.000	0.000	0.000	0.000
187	A	224	ASN	0	-0.074	-0.063	45.856	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	225	ASP	-1	-0.879	-0.923	46.451	6.853	6.853	0.000	0.000	0.000	0.000
189	A	226	GLY	0	-0.066	-0.027	46.929	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	227	GLU	-1	-0.883	-0.931	41.337	7.414	7.414	0.000	0.000	0.000	0.000
191	A	228	THR	0	-0.034	-0.026	39.124	-0.085	-0.085	0.000	0.000	0.000	0.000
192	A	229	PRO	0	-0.024	-0.001	39.047	0.195	0.195	0.000	0.000	0.000	0.000
193	A	230	GLU	-1	-0.908	-0.951	31.858	9.756	9.756	0.000	0.000	0.000	0.000
194	A	231	GLY	0	-0.010	-0.002	33.902	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	232	ILE	0	-0.030	-0.015	34.671	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	233	GLY	0	0.027	0.014	37.704	-0.187	-0.187	0.000	0.000	0.000	0.000
197	A	234	PHE	0	-0.055	-0.038	38.937	0.057	0.057	0.000	0.000	0.000	0.000
198	A	235	ALA	0	0.037	0.014	39.225	0.005	0.005	0.000	0.000	0.000	0.000
199	A	236	ILE	0	-0.017	0.009	41.266	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	237	PRO	0	0.036	0.023	41.834	0.146	0.146	0.000	0.000	0.000	0.000
201	A	238	PHE	0	0.035	0.012	39.687	-0.194	-0.194	0.000	0.000	0.000	0.000
202	A	239	GLN	0	0.011	0.004	42.320	-0.138	-0.138	0.000	0.000	0.000	0.000
203	A	240	LEU	0	-0.006	0.000	45.324	-0.153	-0.153	0.000	0.000	0.000	0.000
204	A	241	ALA	0	0.049	0.020	44.787	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	242	THR	0	0.016	0.008	45.070	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	243	LYS	1	0.935	0.968	47.568	-6.024	-6.024	0.000	0.000	0.000	0.000
207	A	244	ILE	0	-0.009	-0.004	50.334	-0.152	-0.152	0.000	0.000	0.000	0.000
208	A	245	MET	0	0.023	0.019	47.818	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	246	ASP	-1	-0.888	-0.958	50.961	5.996	5.996	0.000	0.000	0.000	0.000
210	A	247	LYS	1	0.831	0.907	52.962	-5.646	-5.646	0.000	0.000	0.000	0.000
211	A	248	LEU	0	-0.016	0.010	52.577	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	249	ILE	0	-0.039	-0.008	51.290	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	250	ARG	1	0.766	0.894	55.781	-5.306	-5.306	0.000	0.000	0.000	0.000
214	A	251	ASP	-1	-0.810	-0.900	58.698	4.990	4.990	0.000	0.000	0.000	0.000
215	A	252	GLY	0	0.003	0.009	58.908	0.071	0.071	0.000	0.000	0.000	0.000
216	A	253	ARG	1	0.848	0.892	58.911	-4.858	-4.858	0.000	0.000	0.000	0.000
217	A	254	VAL	0	-0.003	-0.001	55.434	0.018	0.018	0.000	0.000	0.000	0.000
218	A	255	ILE	0	-0.058	-0.018	58.746	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	256	ARG	1	0.830	0.902	55.211	-5.467	-5.467	0.000	0.000	0.000	0.000
220	A	257	GLY	0	0.065	0.052	62.168	-0.076	-0.076	0.000	0.000	0.000	0.000
221	A	258	TYR	0	-0.017	0.010	64.141	0.094	0.094	0.000	0.000	0.000	0.000
222	A	259	ILE	0	0.044	0.005	66.562	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	260	GLY	0	-0.010	-0.021	67.470	-0.060	-0.060	0.000	0.000	0.000	0.000
224	A	261	ILE	0	0.060	0.016	65.954	-0.060	-0.060	0.000	0.000	0.000	0.000
225	A	262	GLY	0	0.030	0.001	65.245	0.090	0.090	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.053	0.035	64.421	-0.087	-0.087	0.000	0.000	0.000	0.000
227	A	264	ARG	1	0.869	0.934	60.130	-5.083	-5.083	0.000	0.000	0.000	0.000
228	A	265	GLU	-1	-0.913	-0.976	60.088	5.015	5.015	0.000	0.000	0.000	0.000
229	A	280	GLN	0	0.009	-0.009	63.623	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	281	GLY	0	0.024	-0.007	65.677	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	282	ILE	0	-0.009	0.041	63.597	0.064	0.064	0.000	0.000	0.000	0.000
232	A	283	VAL	0	-0.004	0.021	66.442	-0.081	-0.081	0.000	0.000	0.000	0.000
233	A	284	VAL	0	-0.074	-0.007	67.680	0.074	0.074	0.000	0.000	0.000	0.000
234	A	285	ASN	0	-0.031	-0.044	67.469	-0.101	-0.101	0.000	0.000	0.000	0.000
235	A	286	GLU	-1	-0.936	-0.955	67.949	4.613	4.613	0.000	0.000	0.000	0.000
236	A	287	VAL	0	0.027	0.024	70.005	-0.042	-0.042	0.000	0.000	0.000	0.000
237	A	288	SER	0	-0.066	-0.037	71.279	-0.042	-0.042	0.000	0.000	0.000	0.000
238	A	289	PRO	0	-0.017	0.003	72.165	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	290	ASP	-1	-0.865	-0.951	74.345	4.169	4.169	0.000	0.000	0.000	0.000
240	A	291	GLY	0	-0.006	-0.018	73.993	0.043	0.043	0.000	0.000	0.000	0.000
241	A	292	PRO	0	-0.023	0.003	70.877	-0.056	-0.056	0.000	0.000	0.000	0.000
242	A	293	ALA	0	0.094	0.014	73.555	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	294	ALA	0	-0.049	0.000	75.065	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	295	ASN	0	-0.067	-0.044	76.173	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	296	ALA	0	-0.015	-0.012	75.981	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	297	GLY	0	-0.015	0.006	78.127	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	298	ILE	0	-0.063	-0.010	73.651	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	299	GLN	0	-0.037	-0.019	76.979	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	300	VAL	0	0.021	-0.005	73.009	0.034	0.034	0.000	0.000	0.000	0.000
250	A	301	ASN	0	-0.035	-0.028	73.450	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	302	ASP	-1	-0.812	-0.896	74.228	4.133	4.133	0.000	0.000	0.000	0.000
252	A	303	LEU	0	-0.010	-0.015	68.754	0.075	0.075	0.000	0.000	0.000	0.000
253	A	304	ILE	0	0.002	-0.010	68.701	-0.061	-0.061	0.000	0.000	0.000	0.000
254	A	305	ILE	0	-0.023	0.004	68.355	0.070	0.070	0.000	0.000	0.000	0.000
255	A	306	SER	0	-0.051	-0.036	67.691	0.063	0.063	0.000	0.000	0.000	0.000
256	A	307	VAL	0	0.047	0.013	67.341	-0.074	-0.074	0.000	0.000	0.000	0.000
257	A	308	ASP	-1	-0.901	-0.939	66.604	4.725	4.725	0.000	0.000	0.000	0.000
258	A	309	ASN	0	-0.051	-0.025	66.485	0.112	0.112	0.000	0.000	0.000	0.000
259	A	310	LYS	1	0.957	0.983	62.003	-4.898	-4.898	0.000	0.000	0.000	0.000
260	A	311	PRO	0	-0.016	-0.007	62.195	-0.056	-0.056	0.000	0.000	0.000	0.000
261	A	312	ALA	0	0.043	0.021	63.198	0.063	0.063	0.000	0.000	0.000	0.000
262	A	313	ILE	0	-0.007	0.003	60.066	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	314	SER	0	0.058	0.021	57.073	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	315	ALA	0	0.080	0.030	59.991	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	316	LEU	0	-0.029	-0.013	52.889	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	317	GLU	-1	-0.878	-0.952	54.307	5.723	5.723	0.000	0.000	0.000	0.000
267	A	318	THR	0	-0.002	0.002	57.853	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	319	MET	0	-0.062	-0.037	58.025	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	320	ALA	0	-0.033	-0.005	56.378	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	321	GLN	0	0.035	0.012	58.280	0.001	0.001	0.000	0.000	0.000	0.000
271	A	322	VAL	0	-0.053	-0.032	60.970	-0.058	-0.058	0.000	0.000	0.000	0.000
272	A	323	ALA	0	-0.050	-0.018	59.248	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	324	GLU	-1	-0.943	-0.972	57.527	5.435	5.435	0.000	0.000	0.000	0.000
274	A	325	ILE	0	-0.059	-0.015	60.911	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	326	ARG	1	0.940	0.968	64.667	-4.694	-4.694	0.000	0.000	0.000	0.000
276	A	327	PRO	0	0.015	-0.001	65.753	-0.047	-0.047	0.000	0.000	0.000	0.000
277	A	328	GLY	0	0.000	-0.001	68.680	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	329	SER	0	-0.051	-0.016	69.910	-0.063	-0.063	0.000	0.000	0.000	0.000
279	A	330	VAL	0	0.012	0.010	72.013	0.018	0.018	0.000	0.000	0.000	0.000
280	A	331	ILE	0	-0.007	0.010	68.539	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	332	PRO	0	-0.009	-0.003	72.065	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	333	VAL	0	0.041	0.005	71.223	0.078	0.078	0.000	0.000	0.000	0.000
283	A	334	VAL	0	-0.009	-0.004	71.931	-0.076	-0.076	0.000	0.000	0.000	0.000
284	A	335	VAL	0	0.012	0.002	72.100	0.076	0.076	0.000	0.000	0.000	0.000
285	A	336	MET	0	-0.050	-0.029	73.454	-0.066	-0.066	0.000	0.000	0.000	0.000
286	A	337	ARG	1	0.933	0.989	75.636	-3.900	-3.900	0.000	0.000	0.000	0.000
287	A	338	ASP	-1	-0.956	-0.999	78.260	3.796	3.796	0.000	0.000	0.000	0.000
288	A	339	ASP	-1	-0.928	-0.962	77.940	3.999	3.999	0.000	0.000	0.000	0.000
289	A	340	LYS	1	0.881	0.956	79.006	-3.837	-3.837	0.000	0.000	0.000	0.000
290	A	341	GLN	0	0.008	-0.002	75.698	0.044	0.044	0.000	0.000	0.000	0.000
291	A	342	LEU	0	-0.023	0.002	78.411	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	343	THR	0	-0.012	-0.019	77.111	0.052	0.052	0.000	0.000	0.000	0.000
293	A	344	LEU	0	0.002	0.013	76.918	-0.060	-0.060	0.000	0.000	0.000	0.000
294	A	345	GLN	0	-0.035	-0.017	76.318	0.071	0.071	0.000	0.000	0.000	0.000
295	A	346	VAL	0	0.053	0.023	72.851	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	347	THR	0	-0.046	-0.024	74.115	0.010	0.010	0.000	0.000	0.000	0.000
297	A	348	ILE	0	-0.021	0.001	67.464	0.014	0.014	0.000	0.000	0.000	0.000
298	A	349	GLN	0	0.037	-0.001	69.546	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	350	GLU	-1	-0.774	-0.877	64.956	4.899	4.899	0.000	0.000	0.000	0.000
300	A	351	TYR	0	-0.070	-0.045	62.102	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	352	PRO	0	-0.008	0.013	65.153	0.011	0.011	0.000	0.000	0.000	0.000
302	A	353	ALA	0	0.022	0.005	63.525	0.085	0.085	0.000	0.000	0.000	0.000
303	A	354	THR	0	0.019	0.015	59.928	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASP)