FMO DATABASE

FMODB ID: 6NRNZ

Calculation Name: 4LMQ-E-Xray372

Preferred Name: Stromal cell-derived factor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4LMQ

Chain ID: E

ChEMBL ID: CHEMBL3286074

UniProt ID: P48061

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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1902982.931251
FMO2-HF: Nuclear repulsion	1828866.137363
FMO2-HF: Total energy	-74116.793889
FMO2-MP2: Total energy	-74333.764378

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(E:1:GLU)

Summations of interaction energy for fragment #1(E:1:GLU)

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.
-69.753	-70.979	17.005	-8.419	-7.358	0.077

Interaction energy analysis for fragmet #1(E:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.896 / q_NPA : -0.944

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	E	3	GLN	0	-0.046	-0.027	1.705	-33.273	-34.792	17.007	-8.302	-7.186	0.077
4	E	4	LEU	0	-0.027	-0.023	4.618	-5.927	-5.874	-0.001	-0.014	-0.038	0.000
5	E	5	VAL	0	0.022	0.010	8.355	1.451	1.451	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.788	-0.879	10.760	21.036	21.036	0.000	0.000	0.000	0.000
7	E	7	SER	0	-0.023	-0.023	14.467	-0.187	-0.187	0.000	0.000	0.000	0.000
8	E	8	GLY	0	0.026	0.008	17.180	-0.435	-0.435	0.000	0.000	0.000	0.000
9	E	9	GLY	0	0.028	0.016	20.465	-0.575	-0.575	0.000	0.000	0.000	0.000
10	E	10	GLY	0	-0.018	-0.018	22.101	-0.123	-0.123	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.061	-0.025	25.322	-0.039	-0.039	0.000	0.000	0.000	0.000
12	E	12	VAL	0	-0.015	-0.003	28.672	-0.013	-0.013	0.000	0.000	0.000	0.000
13	E	13	GLN	0	0.027	0.020	31.314	-0.130	-0.130	0.000	0.000	0.000	0.000
14	E	14	PRO	0	0.013	-0.004	34.624	0.123	0.123	0.000	0.000	0.000	0.000
15	E	15	GLY	0	-0.009	-0.001	36.090	-0.223	-0.223	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.001	0.010	34.118	-0.032	-0.032	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.067	-0.059	30.976	-0.029	-0.029	0.000	0.000	0.000	0.000
18	E	18	LEU	0	0.002	0.016	24.047	-0.103	-0.103	0.000	0.000	0.000	0.000
19	E	19	ARG	1	0.867	0.946	22.720	-13.144	-13.144	0.000	0.000	0.000	0.000
20	E	20	LEU	0	0.013	0.034	19.666	0.346	0.346	0.000	0.000	0.000	0.000
21	E	21	SER	0	-0.026	-0.031	17.937	-0.557	-0.557	0.000	0.000	0.000	0.000
22	E	22	CYS	0	-0.056	-0.020	13.195	0.123	0.123	0.000	0.000	0.000	0.000
23	E	23	ALA	0	0.021	0.029	11.988	-0.690	-0.690	0.000	0.000	0.000	0.000
24	E	24	ALA	0	0.024	0.006	9.154	1.775	1.775	0.000	0.000	0.000	0.000
25	E	25	SER	0	-0.028	-0.013	5.152	-3.385	-3.385	0.000	0.000	0.000	0.000
26	E	26	GLY	0	0.098	0.045	3.986	1.449	1.559	0.000	-0.089	-0.020	0.000
27	E	27	PHE	0	-0.031	-0.024	4.544	-1.354	-1.224	-0.001	-0.014	-0.114	0.000
28	E	28	SER	0	0.054	0.036	8.005	-0.742	-0.742	0.000	0.000	0.000	0.000
29	E	29	LEU	0	0.029	0.010	11.630	-0.481	-0.481	0.000	0.000	0.000	0.000
30	E	30	THR	0	-0.022	-0.008	14.285	-1.125	-1.125	0.000	0.000	0.000	0.000
31	E	31	VAL	0	-0.023	0.001	13.036	-0.658	-0.658	0.000	0.000	0.000	0.000
32	E	32	TYR	0	-0.012	0.001	10.392	0.554	0.554	0.000	0.000	0.000	0.000
33	E	33	SER	0	0.014	0.010	14.533	-0.308	-0.308	0.000	0.000	0.000	0.000
34	E	34	VAL	0	-0.028	-0.010	13.453	1.173	1.173	0.000	0.000	0.000	0.000
35	E	35	HIS	0	-0.028	-0.020	15.921	-1.582	-1.582	0.000	0.000	0.000	0.000
36	E	36	TRP	0	0.023	0.003	16.704	1.104	1.104	0.000	0.000	0.000	0.000
37	E	37	VAL	0	-0.008	-0.004	18.350	-0.881	-0.881	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.755	0.841	19.615	-10.820	-10.820	0.000	0.000	0.000	0.000
39	E	39	GLN	0	0.011	0.003	20.709	-0.637	-0.637	0.000	0.000	0.000	0.000
40	E	40	ALA	0	0.052	0.038	23.261	0.080	0.080	0.000	0.000	0.000	0.000
41	E	41	PRO	0	0.016	-0.019	26.164	0.190	0.190	0.000	0.000	0.000	0.000
42	E	42	GLY	0	-0.016	0.008	27.278	-0.039	-0.039	0.000	0.000	0.000	0.000
43	E	43	LYS	1	0.891	0.937	25.038	-12.073	-12.073	0.000	0.000	0.000	0.000
44	E	44	GLY	0	0.034	0.036	26.048	-0.101	-0.101	0.000	0.000	0.000	0.000
45	E	45	LEU	0	-0.018	-0.016	20.601	0.147	0.147	0.000	0.000	0.000	0.000
46	E	46	GLU	-1	-0.807	-0.875	23.841	10.610	10.610	0.000	0.000	0.000	0.000
47	E	47	TRP	0	0.010	0.016	20.960	0.256	0.256	0.000	0.000	0.000	0.000
48	E	48	VAL	0	-0.024	-0.029	22.485	-0.660	-0.660	0.000	0.000	0.000	0.000
49	E	49	GLY	0	0.015	0.002	22.772	-0.587	-0.587	0.000	0.000	0.000	0.000
50	E	50	ALA	0	-0.014	0.013	20.667	0.737	0.737	0.000	0.000	0.000	0.000
51	E	51	LEU	0	-0.024	-0.012	18.400	-0.685	-0.685	0.000	0.000	0.000	0.000
52	E	52	TRP	0	0.028	0.008	19.154	1.114	1.114	0.000	0.000	0.000	0.000
53	E	53	GLY	0	0.019	0.018	18.387	0.044	0.044	0.000	0.000	0.000	0.000
54	E	54	SER	0	0.009	-0.001	19.060	0.036	0.036	0.000	0.000	0.000	0.000
55	E	55	GLY	0	0.006	-0.007	22.018	-0.310	-0.310	0.000	0.000	0.000	0.000
56	E	56	GLY	0	-0.003	0.009	22.923	-0.066	-0.066	0.000	0.000	0.000	0.000
57	E	57	THR	0	-0.044	-0.037	23.636	0.473	0.473	0.000	0.000	0.000	0.000
58	E	58	GLU	-1	-0.862	-0.919	24.997	10.147	10.147	0.000	0.000	0.000	0.000
59	E	59	TYR	0	-0.045	-0.040	25.370	0.549	0.549	0.000	0.000	0.000	0.000
60	E	60	ASN	0	-0.005	0.000	27.118	-0.672	-0.672	0.000	0.000	0.000	0.000
61	E	61	SER	0	0.050	0.006	28.813	-0.082	-0.082	0.000	0.000	0.000	0.000
62	E	62	ASN	0	0.002	0.007	31.553	-0.424	-0.424	0.000	0.000	0.000	0.000
63	E	63	LEU	0	-0.037	-0.008	27.589	-0.218	-0.218	0.000	0.000	0.000	0.000
64	E	64	LYS	1	0.925	0.938	32.156	-8.648	-8.648	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.011	0.005	31.114	-0.365	-0.365	0.000	0.000	0.000	0.000
66	E	66	ARG	1	0.778	0.878	31.249	-9.786	-9.786	0.000	0.000	0.000	0.000
67	E	67	PHE	0	0.003	0.000	25.809	0.135	0.135	0.000	0.000	0.000	0.000
68	E	68	THR	0	-0.005	-0.006	26.884	-0.334	-0.334	0.000	0.000	0.000	0.000
69	E	69	ILE	0	-0.034	0.007	21.727	0.240	0.240	0.000	0.000	0.000	0.000
70	E	70	SER	0	0.010	0.004	22.189	-0.201	-0.201	0.000	0.000	0.000	0.000
71	E	71	ARG	1	0.856	0.906	17.835	-14.232	-14.232	0.000	0.000	0.000	0.000
72	E	72	ASP	-1	-0.751	-0.847	18.955	14.020	14.020	0.000	0.000	0.000	0.000
73	E	73	THR	0	0.053	0.014	16.622	0.741	0.741	0.000	0.000	0.000	0.000
74	E	74	SER	0	-0.037	-0.011	16.480	0.376	0.376	0.000	0.000	0.000	0.000
75	E	75	LYS	1	0.836	0.902	16.319	-14.647	-14.647	0.000	0.000	0.000	0.000
76	E	76	ASN	0	-0.034	-0.017	10.476	-0.613	-0.613	0.000	0.000	0.000	0.000
77	E	77	THR	0	0.011	0.001	13.190	1.560	1.560	0.000	0.000	0.000	0.000
78	E	78	VAL	0	-0.020	-0.010	15.578	-1.095	-1.095	0.000	0.000	0.000	0.000
79	E	79	TYR	0	-0.071	-0.060	17.569	0.516	0.516	0.000	0.000	0.000	0.000
80	E	80	LEU	0	0.025	0.009	20.373	-0.196	-0.196	0.000	0.000	0.000	0.000
81	E	81	GLN	0	-0.037	-0.024	22.502	0.140	0.140	0.000	0.000	0.000	0.000
82	E	82	MET	0	-0.001	0.014	24.724	0.067	0.067	0.000	0.000	0.000	0.000
83	E	82	ASN	0	0.045	0.009	27.904	0.137	0.137	0.000	0.000	0.000	0.000
84	E	82	SER	0	0.016	0.006	31.702	-0.126	-0.126	0.000	0.000	0.000	0.000
85	E	82	LEU	0	-0.009	0.018	28.821	-0.040	-0.040	0.000	0.000	0.000	0.000
86	E	83	ARG	1	0.901	0.935	32.653	-8.922	-8.922	0.000	0.000	0.000	0.000
87	E	84	ALA	0	0.069	0.034	32.633	0.290	0.290	0.000	0.000	0.000	0.000
88	E	85	GLU	-1	-0.818	-0.918	32.466	9.151	9.151	0.000	0.000	0.000	0.000
89	E	86	ASP	-1	-0.777	-0.832	28.716	10.488	10.488	0.000	0.000	0.000	0.000
90	E	87	THR	0	-0.015	0.001	27.596	0.523	0.523	0.000	0.000	0.000	0.000
91	E	88	ALA	0	0.003	0.001	24.590	-0.143	-0.143	0.000	0.000	0.000	0.000
92	E	89	VAL	0	-0.004	0.008	18.998	0.109	0.109	0.000	0.000	0.000	0.000
93	E	90	TYR	0	-0.022	-0.038	20.013	-0.250	-0.250	0.000	0.000	0.000	0.000
94	E	91	TYR	0	0.030	0.009	14.811	0.124	0.124	0.000	0.000	0.000	0.000
95	E	93	ALA	0	0.038	0.012	12.512	1.474	1.474	0.000	0.000	0.000	0.000
96	E	94	ARG	1	0.832	0.918	8.214	-26.452	-26.452	0.000	0.000	0.000	0.000
97	E	95	ASP	-1	-0.759	-0.867	12.492	15.582	15.582	0.000	0.000	0.000	0.000
98	E	96	GLN	0	-0.020	-0.013	13.004	0.160	0.160	0.000	0.000	0.000	0.000
99	E	97	GLY	0	-0.052	-0.035	14.135	0.346	0.346	0.000	0.000	0.000	0.000
100	E	98	LEU	0	-0.004	0.006	15.924	-0.630	-0.630	0.000	0.000	0.000	0.000
101	E	99	ASN	0	-0.013	-0.030	18.305	0.173	0.173	0.000	0.000	0.000	0.000
102	E	100	TYR	0	-0.022	-0.003	19.737	-0.398	-0.398	0.000	0.000	0.000	0.000
103	E	100	GLY	0	0.015	0.022	21.324	-0.502	-0.502	0.000	0.000	0.000	0.000
104	E	100	SER	0	-0.061	-0.052	19.023	0.264	0.264	0.000	0.000	0.000	0.000
105	E	100	LEU	0	-0.016	0.008	17.070	-0.362	-0.362	0.000	0.000	0.000	0.000
106	E	100	PHE	0	-0.006	-0.024	14.590	0.315	0.315	0.000	0.000	0.000	0.000
107	E	101	ASP	-1	-0.763	-0.852	9.718	22.004	22.004	0.000	0.000	0.000	0.000
108	E	102	TYR	0	-0.018	-0.015	5.474	1.263	1.263	0.000	0.000	0.000	0.000
109	E	103	TRP	0	0.002	-0.017	9.149	-2.894	-2.894	0.000	0.000	0.000	0.000
110	E	104	GLY	0	0.059	0.044	8.920	3.276	3.276	0.000	0.000	0.000	0.000
111	E	105	GLN	0	-0.047	-0.034	10.542	0.688	0.688	0.000	0.000	0.000	0.000
112	E	106	GLY	0	-0.013	-0.003	12.332	-1.583	-1.583	0.000	0.000	0.000	0.000
113	E	107	THR	0	-0.072	-0.040	15.703	0.091	0.091	0.000	0.000	0.000	0.000
114	E	108	LEU	0	-0.002	0.007	18.381	-0.426	-0.426	0.000	0.000	0.000	0.000
115	E	109	VAL	0	0.008	0.007	22.004	-0.077	-0.077	0.000	0.000	0.000	0.000
116	E	110	THR	0	-0.008	-0.011	25.057	-0.174	-0.174	0.000	0.000	0.000	0.000
117	E	111	VAL	0	-0.018	-0.008	28.539	-0.087	-0.087	0.000	0.000	0.000	0.000
118	E	112	SER	0	0.013	0.000	31.923	-0.330	-0.330	0.000	0.000	0.000	0.000
119	E	113	SER	0	0.012	-0.001	35.025	0.084	0.084	0.000	0.000	0.000	0.000
120	E	114	ALA	0	0.007	0.007	36.381	-0.095	-0.095	0.000	0.000	0.000	0.000
121	E	115	SER	0	0.031	0.006	31.692	0.174	0.174	0.000	0.000	0.000	0.000
122	E	116	THR	0	0.021	0.013	34.174	0.037	0.037	0.000	0.000	0.000	0.000
123	E	117	LYS	1	0.824	0.929	36.339	-8.427	-8.427	0.000	0.000	0.000	0.000
124	E	118	GLY	0	0.062	0.039	33.901	-0.103	-0.103	0.000	0.000	0.000	0.000
125	E	119	PRO	0	-0.010	-0.009	32.497	-0.235	-0.235	0.000	0.000	0.000	0.000
126	E	120	SER	0	-0.072	-0.027	35.482	-0.240	-0.240	0.000	0.000	0.000	0.000
127	E	121	VAL	0	0.010	0.010	35.768	0.022	0.022	0.000	0.000	0.000	0.000
128	E	122	PHE	0	-0.007	-0.010	38.764	-0.189	-0.189	0.000	0.000	0.000	0.000
129	E	123	PRO	0	0.048	0.023	40.815	0.172	0.172	0.000	0.000	0.000	0.000
130	E	124	LEU	0	-0.004	0.006	39.942	-0.113	-0.113	0.000	0.000	0.000	0.000
131	E	137	ALA	0	-0.019	-0.008	40.544	0.037	0.037	0.000	0.000	0.000	0.000
132	E	138	LEU	0	-0.012	-0.006	39.280	-0.207	-0.207	0.000	0.000	0.000	0.000
133	E	139	GLY	0	0.037	0.007	38.164	0.257	0.257	0.000	0.000	0.000	0.000
134	E	140	CYS	0	-0.120	-0.056	36.544	-0.242	-0.242	0.000	0.000	0.000	0.000
135	E	141	LEU	0	0.020	0.022	36.991	0.221	0.221	0.000	0.000	0.000	0.000
136	E	142	VAL	0	-0.005	-0.021	32.799	-0.071	-0.071	0.000	0.000	0.000	0.000
137	E	143	LYS	1	0.870	0.914	35.486	-7.477	-7.477	0.000	0.000	0.000	0.000
138	E	144	ASP	-1	-0.789	-0.880	37.388	7.906	7.906	0.000	0.000	0.000	0.000
139	E	145	TYR	0	-0.045	-0.044	30.163	-0.142	-0.142	0.000	0.000	0.000	0.000
140	E	146	PHE	0	0.035	0.013	32.128	0.048	0.048	0.000	0.000	0.000	0.000
141	E	147	PRO	0	0.021	0.021	28.029	-0.108	-0.108	0.000	0.000	0.000	0.000
142	E	148	GLU	-1	-0.799	-0.889	26.803	11.384	11.384	0.000	0.000	0.000	0.000
143	E	149	PRO	0	-0.023	-0.004	22.685	0.206	0.206	0.000	0.000	0.000	0.000
144	E	150	VAL	0	0.000	-0.012	25.890	-0.160	-0.160	0.000	0.000	0.000	0.000
145	E	151	THR	0	-0.035	-0.005	24.146	0.176	0.176	0.000	0.000	0.000	0.000
146	E	152	VAL	0	0.018	-0.001	26.452	-0.428	-0.428	0.000	0.000	0.000	0.000
147	E	153	SER	0	-0.017	0.006	26.888	0.274	0.274	0.000	0.000	0.000	0.000
148	E	154	TRP	0	0.042	0.007	28.902	-0.500	-0.500	0.000	0.000	0.000	0.000
149	E	155	ASN	0	0.017	0.000	30.870	0.163	0.163	0.000	0.000	0.000	0.000
150	E	156	SER	0	-0.023	-0.027	29.281	0.034	0.034	0.000	0.000	0.000	0.000
151	E	157	GLY	0	0.002	0.007	26.592	0.424	0.424	0.000	0.000	0.000	0.000
152	E	158	ALA	0	-0.028	-0.001	27.270	0.248	0.248	0.000	0.000	0.000	0.000
153	E	159	LEU	0	-0.043	-0.012	29.745	-0.172	-0.172	0.000	0.000	0.000	0.000
154	E	160	THR	0	0.026	-0.002	26.081	-0.016	-0.016	0.000	0.000	0.000	0.000
155	E	161	SER	0	0.030	0.001	29.393	0.089	0.089	0.000	0.000	0.000	0.000
156	E	162	GLY	0	0.032	0.019	31.789	-0.295	-0.295	0.000	0.000	0.000	0.000
157	E	163	VAL	0	-0.059	-0.018	30.085	-0.236	-0.236	0.000	0.000	0.000	0.000
158	E	164	HIS	0	-0.004	0.007	30.835	0.403	0.403	0.000	0.000	0.000	0.000
159	E	165	THR	0	0.002	-0.005	28.845	-0.471	-0.471	0.000	0.000	0.000	0.000
160	E	166	PHE	0	0.000	0.009	29.879	0.283	0.283	0.000	0.000	0.000	0.000
161	E	167	PRO	0	0.024	-0.003	29.489	0.159	0.159	0.000	0.000	0.000	0.000
162	E	168	ALA	0	0.012	0.018	29.845	-0.369	-0.369	0.000	0.000	0.000	0.000
163	E	169	VAL	0	-0.002	-0.001	31.635	0.019	0.019	0.000	0.000	0.000	0.000
164	E	170	LEU	0	-0.037	-0.015	34.089	-0.090	-0.090	0.000	0.000	0.000	0.000
165	E	171	GLN	0	-0.023	-0.027	35.829	-0.394	-0.394	0.000	0.000	0.000	0.000
166	E	172	SER	0	0.030	-0.007	39.477	0.036	0.036	0.000	0.000	0.000	0.000
167	E	173	SER	0	-0.044	-0.016	40.931	-0.137	-0.137	0.000	0.000	0.000	0.000
168	E	174	GLY	0	0.015	0.018	37.995	0.008	0.008	0.000	0.000	0.000	0.000
169	E	175	LEU	0	-0.037	-0.009	36.135	0.238	0.238	0.000	0.000	0.000	0.000
170	E	176	TYR	0	0.039	0.010	30.576	-0.140	-0.140	0.000	0.000	0.000	0.000
171	E	177	SER	0	-0.005	-0.004	34.735	-0.264	-0.264	0.000	0.000	0.000	0.000
172	E	178	LEU	0	0.013	0.021	30.118	0.111	0.111	0.000	0.000	0.000	0.000
173	E	179	SER	0	0.006	0.005	34.328	-0.350	-0.350	0.000	0.000	0.000	0.000
174	E	180	SER	0	-0.050	-0.024	31.849	0.182	0.182	0.000	0.000	0.000	0.000
175	E	181	VAL	0	0.046	0.010	34.335	-0.292	-0.292	0.000	0.000	0.000	0.000
176	E	182	VAL	0	0.043	0.034	34.478	0.159	0.159	0.000	0.000	0.000	0.000
177	E	194	TYR	0	-0.004	-0.007	37.402	-0.027	-0.027	0.000	0.000	0.000	0.000
178	E	195	ILE	0	0.034	0.006	35.708	-0.174	-0.174	0.000	0.000	0.000	0.000
179	E	196	CYS	0	0.001	0.028	33.618	0.221	0.221	0.000	0.000	0.000	0.000
180	E	197	ASN	0	0.000	0.019	29.962	0.068	0.068	0.000	0.000	0.000	0.000
181	E	198	VAL	0	0.032	0.016	29.881	0.413	0.413	0.000	0.000	0.000	0.000
182	E	199	ASN	0	0.005	-0.024	24.917	-0.226	-0.226	0.000	0.000	0.000	0.000
183	E	200	HIS	0	0.028	0.002	27.869	0.170	0.170	0.000	0.000	0.000	0.000
184	E	201	LYS	1	0.972	0.983	23.534	-13.170	-13.170	0.000	0.000	0.000	0.000
185	E	202	PRO	0	0.012	0.019	25.745	-0.123	-0.123	0.000	0.000	0.000	0.000
186	E	203	SER	0	-0.016	-0.003	27.900	-0.392	-0.392	0.000	0.000	0.000	0.000
187	E	204	ASN	0	-0.078	-0.035	29.151	0.055	0.055	0.000	0.000	0.000	0.000
188	E	205	THR	0	0.019	0.015	30.356	-0.340	-0.340	0.000	0.000	0.000	0.000
189	E	206	LYS	1	0.837	0.882	29.401	-9.872	-9.872	0.000	0.000	0.000	0.000
190	E	207	VAL	0	-0.036	-0.013	31.899	-0.314	-0.314	0.000	0.000	0.000	0.000
191	E	208	ASP	-1	-0.777	-0.870	33.437	9.870	9.870	0.000	0.000	0.000	0.000
192	E	209	LYS	1	0.910	0.952	35.880	-8.025	-8.025	0.000	0.000	0.000	0.000
193	E	210	LYS	1	0.876	0.928	38.347	-7.074	-7.074	0.000	0.000	0.000	0.000
194	E	211	VAL	0	-0.034	-0.013	39.381	-0.130	-0.130	0.000	0.000	0.000	0.000
195	E	212	GLU	-1	-0.820	-0.900	42.071	7.026	7.026	0.000	0.000	0.000	0.000
196	E	213	PRO	0	-0.028	-0.009	45.564	-0.187	-0.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:GLU)