FMO DATABASE

FMODB ID: 2J5JR

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	OptHSide
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	-1899226.810993
FMO2-HF: Nuclear repulsion	1825110.66587
FMO2-HF: Total energy	-74116.145122
FMO2-MP2: Total energy	-74333.038976

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.
-64.112	-64	14.684	-7.711	-7.084	0.07

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 : -0.912 / q_NPA : -0.952

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	-0.071	-0.052	1.748	-30.410	-30.531	14.685	-7.591	-6.973	0.070
4	E	4	LEU	0	-0.029	-0.020	4.811	-5.897	-5.866	-0.001	-0.009	-0.021	0.000
5	E	5	VAL	0	0.015	0.008	8.407	0.624	0.624	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.792	-0.889	10.837	20.722	20.722	0.000	0.000	0.000	0.000
7	E	7	SER	0	-0.013	-0.019	14.517	-0.176	-0.176	0.000	0.000	0.000	0.000
8	E	8	GLY	0	0.023	0.012	17.328	-0.478	-0.478	0.000	0.000	0.000	0.000
9	E	9	GLY	0	0.016	0.016	20.707	-0.514	-0.514	0.000	0.000	0.000	0.000
10	E	10	GLY	0	0.017	-0.008	22.224	-0.004	-0.004	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.057	-0.017	25.518	-0.031	-0.031	0.000	0.000	0.000	0.000
12	E	12	VAL	0	-0.013	-0.006	28.711	-0.095	-0.095	0.000	0.000	0.000	0.000
13	E	13	GLN	0	0.034	0.026	31.431	-0.029	-0.029	0.000	0.000	0.000	0.000
14	E	14	PRO	0	0.009	-0.005	34.768	0.110	0.110	0.000	0.000	0.000	0.000
15	E	15	GLY	0	-0.015	0.003	35.569	-0.240	-0.240	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.024	-0.005	34.147	-0.024	-0.024	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.048	-0.045	30.669	0.059	0.059	0.000	0.000	0.000	0.000
18	E	18	LEU	0	0.004	0.007	24.132	-0.041	-0.041	0.000	0.000	0.000	0.000
19	E	19	ARG	1	0.895	0.963	22.928	-12.933	-12.933	0.000	0.000	0.000	0.000
20	E	20	LEU	0	-0.014	0.023	19.530	0.273	0.273	0.000	0.000	0.000	0.000
21	E	21	SER	0	-0.030	-0.038	17.901	-0.483	-0.483	0.000	0.000	0.000	0.000
22	E	22	CYS	0	-0.065	-0.022	13.099	0.344	0.344	0.000	0.000	0.000	0.000
23	E	23	ALA	0	0.005	0.023	12.152	-0.418	-0.418	0.000	0.000	0.000	0.000
24	E	24	ALA	0	0.038	0.016	9.316	2.052	2.052	0.000	0.000	0.000	0.000
25	E	25	SER	0	-0.012	0.005	5.730	-2.966	-2.966	0.000	0.000	0.000	0.000
26	E	26	GLY	0	0.105	0.052	3.774	3.059	3.129	0.001	-0.098	0.027	0.000
27	E	27	PHE	0	-0.044	-0.032	4.406	-0.223	-0.091	-0.001	-0.013	-0.117	0.000
28	E	28	SER	0	0.045	0.028	7.559	-0.803	-0.803	0.000	0.000	0.000	0.000
29	E	29	LEU	0	0.053	0.020	11.163	-0.353	-0.353	0.000	0.000	0.000	0.000
30	E	30	THR	0	-0.014	-0.010	13.748	-0.553	-0.553	0.000	0.000	0.000	0.000
31	E	31	VAL	0	-0.033	0.005	12.815	-0.680	-0.680	0.000	0.000	0.000	0.000
32	E	32	TYR	0	-0.013	-0.005	10.050	0.399	0.399	0.000	0.000	0.000	0.000
33	E	33	SER	0	0.009	0.016	13.958	-0.613	-0.613	0.000	0.000	0.000	0.000
34	E	34	VAL	0	-0.018	-0.008	13.237	1.042	1.042	0.000	0.000	0.000	0.000
35	E	35	HIS	0	-0.036	-0.024	15.752	-1.581	-1.581	0.000	0.000	0.000	0.000
36	E	36	TRP	0	0.013	-0.001	16.625	1.065	1.065	0.000	0.000	0.000	0.000
37	E	37	VAL	0	-0.023	-0.010	18.356	-0.903	-0.903	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.789	0.870	19.402	-10.741	-10.741	0.000	0.000	0.000	0.000
39	E	39	GLN	0	0.009	-0.005	20.760	-0.651	-0.651	0.000	0.000	0.000	0.000
40	E	40	ALA	0	0.062	0.041	23.318	0.158	0.158	0.000	0.000	0.000	0.000
41	E	41	PRO	0	0.024	-0.007	25.866	0.171	0.171	0.000	0.000	0.000	0.000
42	E	42	GLY	0	-0.015	0.000	26.871	-0.245	-0.245	0.000	0.000	0.000	0.000
43	E	43	LYS	1	0.856	0.918	24.943	-11.998	-11.998	0.000	0.000	0.000	0.000
44	E	44	GLY	0	0.056	0.037	25.955	-0.184	-0.184	0.000	0.000	0.000	0.000
45	E	45	LEU	0	-0.035	-0.013	20.317	0.070	0.070	0.000	0.000	0.000	0.000
46	E	46	GLU	-1	-0.800	-0.873	23.716	10.611	10.611	0.000	0.000	0.000	0.000
47	E	47	TRP	0	-0.005	0.004	21.119	0.226	0.226	0.000	0.000	0.000	0.000
48	E	48	VAL	0	-0.009	-0.016	22.637	-0.629	-0.629	0.000	0.000	0.000	0.000
49	E	49	GLY	0	-0.003	-0.008	22.782	-0.550	-0.550	0.000	0.000	0.000	0.000
50	E	50	ALA	0	0.032	0.023	20.486	0.586	0.586	0.000	0.000	0.000	0.000
51	E	51	LEU	0	-0.021	-0.017	18.282	-0.603	-0.603	0.000	0.000	0.000	0.000
52	E	52	TRP	0	0.042	0.014	18.964	1.063	1.063	0.000	0.000	0.000	0.000
53	E	53	GLY	0	0.003	-0.003	17.989	-0.022	-0.022	0.000	0.000	0.000	0.000
54	E	54	SER	0	-0.013	0.004	18.735	-0.036	-0.036	0.000	0.000	0.000	0.000
55	E	55	GLY	0	0.023	-0.003	21.920	-0.217	-0.217	0.000	0.000	0.000	0.000
56	E	56	GLY	0	-0.025	0.001	22.812	-0.221	-0.221	0.000	0.000	0.000	0.000
57	E	57	THR	0	-0.048	-0.046	23.832	0.443	0.443	0.000	0.000	0.000	0.000
58	E	58	GLU	-1	-0.890	-0.923	24.963	10.223	10.223	0.000	0.000	0.000	0.000
59	E	59	TYR	0	-0.032	-0.039	25.422	0.523	0.523	0.000	0.000	0.000	0.000
60	E	60	ASN	0	0.005	0.007	27.150	-0.621	-0.621	0.000	0.000	0.000	0.000
61	E	61	SER	0	0.018	-0.012	28.845	-0.076	-0.076	0.000	0.000	0.000	0.000
62	E	62	ASN	0	-0.008	0.005	31.740	-0.423	-0.423	0.000	0.000	0.000	0.000
63	E	63	LEU	0	-0.032	-0.007	27.796	-0.292	-0.292	0.000	0.000	0.000	0.000
64	E	64	LYS	1	0.965	0.954	31.521	-8.527	-8.527	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.030	-0.003	31.475	-0.278	-0.278	0.000	0.000	0.000	0.000
66	E	66	ARG	1	0.787	0.884	31.284	-9.780	-9.780	0.000	0.000	0.000	0.000
67	E	67	PHE	0	0.002	-0.006	25.711	0.115	0.115	0.000	0.000	0.000	0.000
68	E	68	THR	0	0.007	0.008	27.006	-0.223	-0.223	0.000	0.000	0.000	0.000
69	E	69	ILE	0	-0.040	0.005	21.540	0.225	0.225	0.000	0.000	0.000	0.000
70	E	70	SER	0	0.027	0.022	23.116	-0.019	-0.019	0.000	0.000	0.000	0.000
71	E	71	ARG	1	0.899	0.927	17.329	-14.580	-14.580	0.000	0.000	0.000	0.000
72	E	72	ASP	-1	-0.771	-0.882	18.936	14.100	14.100	0.000	0.000	0.000	0.000
73	E	73	THR	0	0.055	0.009	16.209	0.647	0.647	0.000	0.000	0.000	0.000
74	E	74	SER	0	-0.047	-0.005	16.171	0.361	0.361	0.000	0.000	0.000	0.000
75	E	75	LYS	1	0.872	0.919	16.400	-14.288	-14.288	0.000	0.000	0.000	0.000
76	E	76	ASN	0	-0.027	-0.017	10.496	-0.275	-0.275	0.000	0.000	0.000	0.000
77	E	77	THR	0	-0.018	0.001	13.557	1.537	1.537	0.000	0.000	0.000	0.000
78	E	78	VAL	0	-0.016	-0.005	15.556	-1.168	-1.168	0.000	0.000	0.000	0.000
79	E	79	TYR	0	-0.049	-0.028	17.378	0.468	0.468	0.000	0.000	0.000	0.000
80	E	80	LEU	0	0.016	0.009	20.322	-0.179	-0.179	0.000	0.000	0.000	0.000
81	E	81	GLN	0	-0.042	-0.044	22.564	0.088	0.088	0.000	0.000	0.000	0.000
82	E	82	MET	0	-0.002	0.023	24.879	-0.103	-0.103	0.000	0.000	0.000	0.000
83	E	82	ASN	0	0.029	0.004	27.905	0.049	0.049	0.000	0.000	0.000	0.000
84	E	82	SER	0	0.017	0.002	31.674	-0.119	-0.119	0.000	0.000	0.000	0.000
85	E	82	LEU	0	-0.013	0.013	28.798	-0.061	-0.061	0.000	0.000	0.000	0.000
86	E	83	ARG	1	0.942	0.972	32.814	-8.882	-8.882	0.000	0.000	0.000	0.000
87	E	84	ALA	0	0.056	0.025	32.960	0.262	0.262	0.000	0.000	0.000	0.000
88	E	85	GLU	-1	-0.839	-0.948	32.719	9.194	9.194	0.000	0.000	0.000	0.000
89	E	86	ASP	-1	-0.788	-0.839	28.936	10.481	10.481	0.000	0.000	0.000	0.000
90	E	87	THR	0	0.001	0.021	27.689	0.534	0.534	0.000	0.000	0.000	0.000
91	E	88	ALA	0	-0.007	-0.001	24.755	-0.120	-0.120	0.000	0.000	0.000	0.000
92	E	89	VAL	0	-0.004	0.008	18.973	0.106	0.106	0.000	0.000	0.000	0.000
93	E	90	TYR	0	-0.032	-0.049	20.010	-0.184	-0.184	0.000	0.000	0.000	0.000
94	E	91	TYR	0	0.012	0.000	14.735	0.072	0.072	0.000	0.000	0.000	0.000
95	E	93	ALA	0	0.034	0.006	12.537	1.322	1.322	0.000	0.000	0.000	0.000
96	E	94	ARG	1	0.850	0.929	7.616	-27.456	-27.456	0.000	0.000	0.000	0.000
97	E	95	ASP	-1	-0.778	-0.879	12.470	15.837	15.837	0.000	0.000	0.000	0.000
98	E	96	GLN	0	-0.037	-0.028	12.723	-0.129	-0.129	0.000	0.000	0.000	0.000
99	E	97	GLY	0	-0.045	-0.023	13.495	0.502	0.502	0.000	0.000	0.000	0.000
100	E	98	LEU	0	-0.015	0.003	15.547	-0.606	-0.606	0.000	0.000	0.000	0.000
101	E	99	ASN	0	0.000	-0.021	17.787	0.116	0.116	0.000	0.000	0.000	0.000
102	E	100	TYR	0	-0.045	-0.013	19.575	-0.333	-0.333	0.000	0.000	0.000	0.000
103	E	100	GLY	0	0.040	0.024	20.665	-0.596	-0.596	0.000	0.000	0.000	0.000
104	E	100	SER	0	-0.043	-0.036	18.888	0.327	0.327	0.000	0.000	0.000	0.000
105	E	100	LEU	0	-0.024	0.002	16.814	-0.300	-0.300	0.000	0.000	0.000	0.000
106	E	100	PHE	0	0.007	-0.022	14.573	0.474	0.474	0.000	0.000	0.000	0.000
107	E	101	ASP	-1	-0.770	-0.852	9.486	22.948	22.948	0.000	0.000	0.000	0.000
108	E	102	TYR	0	-0.022	-0.013	4.954	0.922	0.922	0.000	0.000	0.000	0.000
109	E	103	TRP	0	-0.005	-0.023	9.315	-2.975	-2.975	0.000	0.000	0.000	0.000
110	E	104	GLY	0	0.059	0.042	9.169	3.167	3.167	0.000	0.000	0.000	0.000
111	E	105	GLN	0	-0.019	-0.020	10.448	0.467	0.467	0.000	0.000	0.000	0.000
112	E	106	GLY	0	-0.024	-0.002	12.397	-1.541	-1.541	0.000	0.000	0.000	0.000
113	E	107	THR	0	-0.066	-0.034	15.841	-0.124	-0.124	0.000	0.000	0.000	0.000
114	E	108	LEU	0	0.013	0.003	18.410	-0.474	-0.474	0.000	0.000	0.000	0.000
115	E	109	VAL	0	-0.007	0.000	21.987	-0.133	-0.133	0.000	0.000	0.000	0.000
116	E	110	THR	0	-0.028	-0.020	24.971	-0.267	-0.267	0.000	0.000	0.000	0.000
117	E	111	VAL	0	0.000	-0.002	28.445	-0.074	-0.074	0.000	0.000	0.000	0.000
118	E	112	SER	0	-0.007	-0.013	31.728	-0.324	-0.324	0.000	0.000	0.000	0.000
119	E	113	SER	0	0.012	0.008	35.027	-0.091	-0.091	0.000	0.000	0.000	0.000
120	E	114	ALA	0	0.022	0.007	36.839	-0.050	-0.050	0.000	0.000	0.000	0.000
121	E	115	SER	0	0.032	-0.016	32.453	0.190	0.190	0.000	0.000	0.000	0.000
122	E	116	THR	0	-0.017	0.012	34.667	0.044	0.044	0.000	0.000	0.000	0.000
123	E	117	LYS	1	0.912	0.951	36.762	-8.244	-8.244	0.000	0.000	0.000	0.000
124	E	118	GLY	0	0.023	0.052	33.902	0.078	0.078	0.000	0.000	0.000	0.000
125	E	119	PRO	0	-0.037	-0.022	32.871	-0.245	-0.245	0.000	0.000	0.000	0.000
126	E	120	SER	0	-0.062	-0.038	35.858	-0.123	-0.123	0.000	0.000	0.000	0.000
127	E	121	VAL	0	0.013	0.007	35.761	0.055	0.055	0.000	0.000	0.000	0.000
128	E	122	PHE	0	-0.005	-0.007	38.663	-0.173	-0.173	0.000	0.000	0.000	0.000
129	E	123	PRO	0	0.044	0.018	40.776	0.179	0.179	0.000	0.000	0.000	0.000
130	E	124	LEU	0	-0.002	0.013	40.091	-0.092	-0.092	0.000	0.000	0.000	0.000
131	E	137	ALA	0	0.003	0.010	41.075	0.026	0.026	0.000	0.000	0.000	0.000
132	E	138	LEU	0	-0.007	-0.006	39.414	-0.177	-0.177	0.000	0.000	0.000	0.000
133	E	139	GLY	0	0.037	-0.001	38.183	0.234	0.234	0.000	0.000	0.000	0.000
134	E	140	CYS	0	-0.118	-0.057	36.355	-0.201	-0.201	0.000	0.000	0.000	0.000
135	E	141	LEU	0	0.021	0.017	37.102	0.203	0.203	0.000	0.000	0.000	0.000
136	E	142	VAL	0	-0.024	-0.014	32.857	-0.094	-0.094	0.000	0.000	0.000	0.000
137	E	143	LYS	1	0.879	0.918	35.891	-7.572	-7.572	0.000	0.000	0.000	0.000
138	E	144	ASP	-1	-0.807	-0.883	37.902	7.852	7.852	0.000	0.000	0.000	0.000
139	E	145	TYR	0	-0.005	-0.036	30.037	-0.196	-0.196	0.000	0.000	0.000	0.000
140	E	146	PHE	0	0.085	0.022	32.661	0.010	0.010	0.000	0.000	0.000	0.000
141	E	147	PRO	0	0.006	-0.001	27.922	0.147	0.147	0.000	0.000	0.000	0.000
142	E	148	GLU	-1	-0.821	-0.910	27.940	11.405	11.405	0.000	0.000	0.000	0.000
143	E	149	PRO	0	-0.013	0.045	23.620	0.292	0.292	0.000	0.000	0.000	0.000
144	E	150	VAL	0	0.017	-0.007	25.766	-0.231	-0.231	0.000	0.000	0.000	0.000
145	E	151	THR	0	-0.047	-0.021	24.011	0.159	0.159	0.000	0.000	0.000	0.000
146	E	152	VAL	0	0.028	0.014	26.511	-0.340	-0.340	0.000	0.000	0.000	0.000
147	E	153	SER	0	0.011	0.019	26.771	0.150	0.150	0.000	0.000	0.000	0.000
148	E	154	TRP	0	0.060	0.025	28.811	-0.465	-0.465	0.000	0.000	0.000	0.000
149	E	155	ASN	0	-0.009	-0.009	30.871	0.129	0.129	0.000	0.000	0.000	0.000
150	E	156	SER	0	-0.005	-0.009	29.113	0.017	0.017	0.000	0.000	0.000	0.000
151	E	157	GLY	0	-0.013	0.006	26.371	0.367	0.367	0.000	0.000	0.000	0.000
152	E	158	ALA	0	-0.003	0.007	26.913	0.267	0.267	0.000	0.000	0.000	0.000
153	E	159	LEU	0	-0.045	-0.016	29.615	-0.069	-0.069	0.000	0.000	0.000	0.000
154	E	160	THR	0	0.035	-0.004	26.243	-0.018	-0.018	0.000	0.000	0.000	0.000
155	E	161	SER	0	0.022	0.000	29.482	0.130	0.130	0.000	0.000	0.000	0.000
156	E	162	GLY	0	0.036	0.017	31.897	-0.298	-0.298	0.000	0.000	0.000	0.000
157	E	163	VAL	0	-0.070	-0.021	29.648	-0.202	-0.202	0.000	0.000	0.000	0.000
158	E	164	HIS	0	0.008	0.011	30.804	0.412	0.412	0.000	0.000	0.000	0.000
159	E	165	THR	0	-0.017	-0.022	28.492	-0.443	-0.443	0.000	0.000	0.000	0.000
160	E	166	PHE	0	0.002	0.008	29.584	0.287	0.287	0.000	0.000	0.000	0.000
161	E	167	PRO	0	0.038	0.008	29.340	0.140	0.140	0.000	0.000	0.000	0.000
162	E	168	ALA	0	0.018	0.021	29.700	-0.383	-0.383	0.000	0.000	0.000	0.000
163	E	169	VAL	0	0.000	0.005	31.533	0.029	0.029	0.000	0.000	0.000	0.000
164	E	170	LEU	0	-0.048	-0.018	34.171	-0.048	-0.048	0.000	0.000	0.000	0.000
165	E	171	GLN	0	-0.041	-0.034	35.795	-0.398	-0.398	0.000	0.000	0.000	0.000
166	E	172	SER	0	0.057	0.010	39.408	0.015	0.015	0.000	0.000	0.000	0.000
167	E	173	SER	0	-0.058	-0.029	40.880	-0.056	-0.056	0.000	0.000	0.000	0.000
168	E	174	GLY	0	0.024	0.027	38.008	-0.013	-0.013	0.000	0.000	0.000	0.000
169	E	175	LEU	0	-0.053	-0.013	36.109	0.269	0.269	0.000	0.000	0.000	0.000
170	E	176	TYR	0	0.058	0.014	30.956	-0.139	-0.139	0.000	0.000	0.000	0.000
171	E	177	SER	0	-0.032	-0.028	34.805	-0.276	-0.276	0.000	0.000	0.000	0.000
172	E	178	LEU	0	0.015	0.015	30.140	0.109	0.109	0.000	0.000	0.000	0.000
173	E	179	SER	0	0.002	0.002	34.592	-0.277	-0.277	0.000	0.000	0.000	0.000
174	E	180	SER	0	-0.070	-0.016	31.813	0.050	0.050	0.000	0.000	0.000	0.000
175	E	181	VAL	0	0.062	0.013	34.413	-0.272	-0.272	0.000	0.000	0.000	0.000
176	E	182	VAL	0	0.015	0.021	34.012	0.189	0.189	0.000	0.000	0.000	0.000
177	E	194	TYR	0	-0.006	-0.010	37.341	-0.041	-0.041	0.000	0.000	0.000	0.000
178	E	195	ILE	0	0.033	0.013	36.166	-0.152	-0.152	0.000	0.000	0.000	0.000
179	E	196	CYS	0	-0.005	0.017	33.749	0.201	0.201	0.000	0.000	0.000	0.000
180	E	197	ASN	0	-0.017	-0.016	30.184	0.075	0.075	0.000	0.000	0.000	0.000
181	E	198	VAL	0	0.013	0.010	29.935	0.398	0.398	0.000	0.000	0.000	0.000
182	E	199	ASN	0	0.012	-0.020	24.942	-0.264	-0.264	0.000	0.000	0.000	0.000
183	E	200	HIS	0	0.013	0.009	27.925	0.164	0.164	0.000	0.000	0.000	0.000
184	E	201	LYS	1	0.969	0.972	23.410	-13.237	-13.237	0.000	0.000	0.000	0.000
185	E	202	PRO	0	0.000	0.017	25.798	-0.096	-0.096	0.000	0.000	0.000	0.000
186	E	203	SER	0	-0.021	-0.010	27.833	-0.305	-0.305	0.000	0.000	0.000	0.000
187	E	204	ASN	0	-0.082	-0.026	29.594	-0.006	-0.006	0.000	0.000	0.000	0.000
188	E	205	THR	0	0.010	0.005	30.377	-0.385	-0.385	0.000	0.000	0.000	0.000
189	E	206	LYS	1	0.873	0.899	29.524	-9.825	-9.825	0.000	0.000	0.000	0.000
190	E	207	VAL	0	-0.030	0.007	32.132	-0.256	-0.256	0.000	0.000	0.000	0.000
191	E	208	ASP	-1	-0.807	-0.895	33.865	9.752	9.752	0.000	0.000	0.000	0.000
192	E	209	LYS	1	0.896	0.952	36.315	-7.920	-7.920	0.000	0.000	0.000	0.000
193	E	210	LYS	1	0.907	0.934	38.934	-7.093	-7.093	0.000	0.000	0.000	0.000
194	E	211	VAL	0	-0.025	-0.008	39.725	-0.153	-0.153	0.000	0.000	0.000	0.000
195	E	212	GLU	-1	-0.852	-0.908	42.451	6.897	6.897	0.000	0.000	0.000	0.000
196	E	213	PRO	0	-0.023	-0.008	45.952	-0.183	-0.183	0.000	0.000	0.000	0.000

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