FMO DATABASE

FMODB ID: 72Z2K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1898207.14403
FMO2-HF: Nuclear repulsion	1824091.877586
FMO2-HF: Total energy	-74115.266444
FMO2-MP2: Total energy	-74332.148228

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.
-32.696	-29.164	0.35	-1.499	-2.382	-0.001

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 : -0.958 / q_NPA : -0.991

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	-0.025	-0.017	2.845	-0.471	2.830	0.350	-1.372	-2.279	-0.001
4	E	4	LEU	0	-0.022	-0.024	4.773	-4.884	-4.846	-0.001	-0.009	-0.028	0.000
5	E	5	VAL	0	0.016	0.011	8.482	0.712	0.712	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.794	-0.893	11.036	20.278	20.278	0.000	0.000	0.000	0.000
7	E	7	SER	0	-0.014	-0.019	14.654	-0.171	-0.171	0.000	0.000	0.000	0.000
8	E	8	GLY	0	0.022	0.014	17.731	-0.443	-0.443	0.000	0.000	0.000	0.000
9	E	9	GLY	0	0.019	0.016	21.274	-0.480	-0.480	0.000	0.000	0.000	0.000
10	E	10	GLY	0	0.014	-0.008	22.699	-0.011	-0.011	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.064	-0.019	26.152	-0.024	-0.024	0.000	0.000	0.000	0.000
12	E	12	VAL	0	-0.014	-0.001	29.072	-0.101	-0.101	0.000	0.000	0.000	0.000
13	E	13	GLN	0	0.047	0.030	31.766	0.009	0.009	0.000	0.000	0.000	0.000
14	E	14	PRO	0	-0.003	-0.010	34.899	0.121	0.121	0.000	0.000	0.000	0.000
15	E	15	GLY	0	-0.018	-0.001	35.544	-0.236	-0.236	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.024	-0.007	34.220	-0.026	-0.026	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.041	-0.043	30.569	0.072	0.072	0.000	0.000	0.000	0.000
18	E	18	LEU	0	0.008	0.012	24.143	-0.049	-0.049	0.000	0.000	0.000	0.000
19	E	19	ARG	1	0.896	0.962	23.103	-12.584	-12.584	0.000	0.000	0.000	0.000
20	E	20	LEU	0	-0.029	0.014	19.537	0.245	0.245	0.000	0.000	0.000	0.000
21	E	21	SER	0	-0.023	-0.032	17.924	-0.469	-0.469	0.000	0.000	0.000	0.000
22	E	22	CYS	0	-0.074	-0.025	12.693	0.327	0.327	0.000	0.000	0.000	0.000
23	E	23	ALA	0	0.018	0.027	12.080	-0.349	-0.349	0.000	0.000	0.000	0.000
24	E	24	ALA	0	0.033	0.012	9.273	1.824	1.824	0.000	0.000	0.000	0.000
25	E	25	SER	0	-0.016	-0.006	5.654	-2.623	-2.623	0.000	0.000	0.000	0.000
26	E	26	GLY	0	0.105	0.054	3.640	2.707	2.777	0.002	-0.104	0.033	0.000
27	E	27	PHE	0	-0.044	-0.031	4.282	0.256	0.379	-0.001	-0.014	-0.108	0.000
28	E	28	SER	0	0.042	0.027	7.398	-0.888	-0.888	0.000	0.000	0.000	0.000
29	E	29	LEU	0	0.040	0.011	11.013	-0.258	-0.258	0.000	0.000	0.000	0.000
30	E	30	THR	0	-0.013	-0.007	13.599	-0.582	-0.582	0.000	0.000	0.000	0.000
31	E	31	VAL	0	-0.022	0.009	12.626	-0.638	-0.638	0.000	0.000	0.000	0.000
32	E	32	TYR	0	-0.014	-0.006	10.460	0.176	0.176	0.000	0.000	0.000	0.000
33	E	33	SER	0	0.011	0.019	13.781	-0.638	-0.638	0.000	0.000	0.000	0.000
34	E	34	VAL	0	-0.019	-0.005	13.525	1.038	1.038	0.000	0.000	0.000	0.000
35	E	35	HIS	0	-0.039	-0.036	15.742	-1.547	-1.547	0.000	0.000	0.000	0.000
36	E	36	TRP	0	0.018	0.004	16.612	0.978	0.978	0.000	0.000	0.000	0.000
37	E	37	VAL	0	-0.018	-0.008	18.342	-0.857	-0.857	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.806	0.884	19.390	-10.680	-10.680	0.000	0.000	0.000	0.000
39	E	39	GLN	0	0.003	-0.009	20.868	-0.592	-0.592	0.000	0.000	0.000	0.000
40	E	40	ALA	0	0.066	0.041	23.311	0.153	0.153	0.000	0.000	0.000	0.000
41	E	41	PRO	0	0.032	-0.002	26.022	0.185	0.185	0.000	0.000	0.000	0.000
42	E	42	GLY	0	-0.023	-0.006	27.038	-0.240	-0.240	0.000	0.000	0.000	0.000
43	E	43	LYS	1	0.882	0.935	24.726	-11.957	-11.957	0.000	0.000	0.000	0.000
44	E	44	GLY	0	0.052	0.034	25.950	-0.155	-0.155	0.000	0.000	0.000	0.000
45	E	45	LEU	0	-0.047	-0.025	20.275	0.068	0.068	0.000	0.000	0.000	0.000
46	E	46	GLU	-1	-0.821	-0.897	23.721	10.446	10.446	0.000	0.000	0.000	0.000
47	E	47	TRP	0	-0.007	0.002	20.971	0.217	0.217	0.000	0.000	0.000	0.000
48	E	48	VAL	0	0.002	-0.006	22.674	-0.628	-0.628	0.000	0.000	0.000	0.000
49	E	49	GLY	0	-0.003	-0.011	22.775	-0.548	-0.548	0.000	0.000	0.000	0.000
50	E	50	ALA	0	0.031	0.021	20.479	0.573	0.573	0.000	0.000	0.000	0.000
51	E	51	LEU	0	0.013	0.007	18.303	-0.567	-0.567	0.000	0.000	0.000	0.000
52	E	52	TRP	0	0.042	0.007	18.938	1.057	1.057	0.000	0.000	0.000	0.000
53	E	53	GLY	0	-0.005	-0.010	17.819	-0.047	-0.047	0.000	0.000	0.000	0.000
54	E	54	SER	0	-0.016	0.002	18.566	-0.042	-0.042	0.000	0.000	0.000	0.000
55	E	55	GLY	0	0.026	-0.003	21.766	-0.212	-0.212	0.000	0.000	0.000	0.000
56	E	56	GLY	0	-0.033	-0.002	22.649	-0.231	-0.231	0.000	0.000	0.000	0.000
57	E	57	THR	0	-0.034	-0.040	23.715	0.405	0.405	0.000	0.000	0.000	0.000
58	E	58	GLU	-1	-0.925	-0.941	24.956	10.191	10.191	0.000	0.000	0.000	0.000
59	E	59	TYR	0	-0.015	-0.027	25.164	0.529	0.529	0.000	0.000	0.000	0.000
60	E	60	ASN	0	-0.017	-0.009	27.041	-0.586	-0.586	0.000	0.000	0.000	0.000
61	E	61	SER	0	0.012	-0.014	28.837	-0.091	-0.091	0.000	0.000	0.000	0.000
62	E	62	ASN	0	0.004	0.015	31.789	-0.332	-0.332	0.000	0.000	0.000	0.000
63	E	63	LEU	0	-0.034	-0.006	27.879	-0.285	-0.285	0.000	0.000	0.000	0.000
64	E	64	LYS	1	0.971	0.968	31.505	-8.383	-8.383	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.022	-0.010	31.460	-0.256	-0.256	0.000	0.000	0.000	0.000
66	E	66	ARG	1	0.876	0.962	31.350	-9.625	-9.625	0.000	0.000	0.000	0.000
67	E	67	PHE	0	-0.008	0.000	25.994	0.101	0.101	0.000	0.000	0.000	0.000
68	E	68	THR	0	0.015	0.012	26.840	-0.227	-0.227	0.000	0.000	0.000	0.000
69	E	69	ILE	0	-0.045	-0.001	21.525	0.203	0.203	0.000	0.000	0.000	0.000
70	E	70	SER	0	0.018	0.019	23.074	-0.027	-0.027	0.000	0.000	0.000	0.000
71	E	71	ARG	1	0.880	0.921	17.451	-14.170	-14.170	0.000	0.000	0.000	0.000
72	E	72	ASP	-1	-0.838	-0.926	18.833	13.550	13.550	0.000	0.000	0.000	0.000
73	E	73	THR	0	0.041	0.000	16.209	0.575	0.575	0.000	0.000	0.000	0.000
74	E	74	SER	0	-0.069	-0.013	16.081	0.727	0.727	0.000	0.000	0.000	0.000
75	E	75	LYS	1	0.969	0.977	16.339	-13.866	-13.866	0.000	0.000	0.000	0.000
76	E	76	ASN	0	-0.002	0.004	10.723	-0.419	-0.419	0.000	0.000	0.000	0.000
77	E	77	THR	0	-0.036	-0.011	13.463	1.452	1.452	0.000	0.000	0.000	0.000
78	E	78	VAL	0	-0.013	0.001	15.138	-1.090	-1.090	0.000	0.000	0.000	0.000
79	E	79	TYR	0	-0.020	-0.018	17.344	0.452	0.452	0.000	0.000	0.000	0.000
80	E	80	LEU	0	0.018	0.012	20.285	-0.158	-0.158	0.000	0.000	0.000	0.000
81	E	81	GLN	0	-0.035	-0.036	22.532	0.040	0.040	0.000	0.000	0.000	0.000
82	E	82	MET	0	0.001	0.023	25.282	-0.120	-0.120	0.000	0.000	0.000	0.000
83	E	82	ASN	0	0.027	-0.004	27.874	0.027	0.027	0.000	0.000	0.000	0.000
84	E	82	SER	0	0.005	-0.010	31.642	-0.117	-0.117	0.000	0.000	0.000	0.000
85	E	82	LEU	0	-0.027	-0.002	28.638	-0.037	-0.037	0.000	0.000	0.000	0.000
86	E	83	ARG	1	0.969	0.986	32.810	-8.762	-8.762	0.000	0.000	0.000	0.000
87	E	84	ALA	0	0.062	0.024	32.936	0.246	0.246	0.000	0.000	0.000	0.000
88	E	85	GLU	-1	-0.888	-0.959	32.768	9.131	9.131	0.000	0.000	0.000	0.000
89	E	86	ASP	-1	-0.844	-0.904	28.884	10.423	10.423	0.000	0.000	0.000	0.000
90	E	87	THR	0	-0.026	-0.009	27.667	0.467	0.467	0.000	0.000	0.000	0.000
91	E	88	ALA	0	-0.006	-0.004	24.748	-0.103	-0.103	0.000	0.000	0.000	0.000
92	E	89	VAL	0	-0.006	0.012	19.166	0.101	0.101	0.000	0.000	0.000	0.000
93	E	90	TYR	0	-0.007	-0.012	19.989	-0.164	-0.164	0.000	0.000	0.000	0.000
94	E	91	TYR	0	0.003	-0.004	14.594	0.040	0.040	0.000	0.000	0.000	0.000
95	E	93	ALA	0	0.030	0.005	12.526	1.314	1.314	0.000	0.000	0.000	0.000
96	E	94	ARG	1	0.863	0.954	7.233	-28.296	-28.296	0.000	0.000	0.000	0.000
97	E	95	ASP	-1	-0.776	-0.859	12.471	15.833	15.833	0.000	0.000	0.000	0.000
98	E	96	GLN	0	-0.021	-0.016	12.701	-0.028	-0.028	0.000	0.000	0.000	0.000
99	E	97	GLY	0	-0.043	-0.017	13.472	0.507	0.507	0.000	0.000	0.000	0.000
100	E	98	LEU	0	-0.025	-0.003	14.974	-0.620	-0.620	0.000	0.000	0.000	0.000
101	E	99	ASN	0	0.006	-0.018	17.766	-0.010	-0.010	0.000	0.000	0.000	0.000
102	E	100	TYR	0	-0.052	-0.017	19.974	-0.553	-0.553	0.000	0.000	0.000	0.000
103	E	100	GLY	0	0.039	0.023	20.639	-0.606	-0.606	0.000	0.000	0.000	0.000
104	E	100	SER	0	-0.041	-0.045	18.861	0.334	0.334	0.000	0.000	0.000	0.000
105	E	100	LEU	0	-0.019	0.007	16.758	-0.299	-0.299	0.000	0.000	0.000	0.000
106	E	100	PHE	0	0.000	-0.025	14.543	0.474	0.474	0.000	0.000	0.000	0.000
107	E	101	ASP	-1	-0.791	-0.891	9.507	23.495	23.495	0.000	0.000	0.000	0.000
108	E	102	TYR	0	-0.035	-0.019	5.103	0.543	0.543	0.000	0.000	0.000	0.000
109	E	103	TRP	0	-0.001	-0.018	9.310	-2.942	-2.942	0.000	0.000	0.000	0.000
110	E	104	GLY	0	0.049	0.035	9.160	2.996	2.996	0.000	0.000	0.000	0.000
111	E	105	GLN	0	-0.022	-0.021	10.846	0.368	0.368	0.000	0.000	0.000	0.000
112	E	106	GLY	0	-0.022	0.005	12.774	-1.365	-1.365	0.000	0.000	0.000	0.000
113	E	107	THR	0	-0.063	-0.032	16.124	-0.165	-0.165	0.000	0.000	0.000	0.000
114	E	108	LEU	0	0.020	0.005	18.838	-0.430	-0.430	0.000	0.000	0.000	0.000
115	E	109	VAL	0	-0.002	0.002	22.493	-0.147	-0.147	0.000	0.000	0.000	0.000
116	E	110	THR	0	-0.028	-0.024	25.288	-0.242	-0.242	0.000	0.000	0.000	0.000
117	E	111	VAL	0	0.008	0.006	28.862	-0.082	-0.082	0.000	0.000	0.000	0.000
118	E	112	SER	0	-0.003	-0.008	32.001	-0.304	-0.304	0.000	0.000	0.000	0.000
119	E	113	SER	0	0.008	0.001	35.427	-0.097	-0.097	0.000	0.000	0.000	0.000
120	E	114	ALA	0	0.022	0.008	37.452	-0.051	-0.051	0.000	0.000	0.000	0.000
121	E	115	SER	0	0.032	-0.011	33.318	0.161	0.161	0.000	0.000	0.000	0.000
122	E	116	THR	0	-0.023	0.002	35.300	0.040	0.040	0.000	0.000	0.000	0.000
123	E	117	LYS	1	0.903	0.948	37.190	-8.120	-8.120	0.000	0.000	0.000	0.000
124	E	118	GLY	0	0.022	0.052	34.388	0.088	0.088	0.000	0.000	0.000	0.000
125	E	119	PRO	0	-0.046	-0.026	33.185	-0.244	-0.244	0.000	0.000	0.000	0.000
126	E	120	SER	0	-0.052	-0.034	36.233	-0.138	-0.138	0.000	0.000	0.000	0.000
127	E	121	VAL	0	0.009	0.005	36.028	0.058	0.058	0.000	0.000	0.000	0.000
128	E	122	PHE	0	-0.012	-0.012	38.882	-0.172	-0.172	0.000	0.000	0.000	0.000
129	E	123	PRO	0	0.042	0.020	40.868	0.186	0.186	0.000	0.000	0.000	0.000
130	E	124	LEU	0	-0.007	0.013	40.024	-0.097	-0.097	0.000	0.000	0.000	0.000
131	E	137	ALA	0	0.009	0.014	40.790	0.031	0.031	0.000	0.000	0.000	0.000
132	E	138	LEU	0	-0.001	-0.004	39.331	-0.176	-0.176	0.000	0.000	0.000	0.000
133	E	139	GLY	0	0.026	-0.010	38.054	0.236	0.236	0.000	0.000	0.000	0.000
134	E	140	CYS	0	-0.114	-0.084	36.394	-0.217	-0.217	0.000	0.000	0.000	0.000
135	E	141	LEU	0	0.012	0.014	37.114	0.197	0.197	0.000	0.000	0.000	0.000
136	E	142	VAL	0	-0.024	-0.013	33.179	-0.091	-0.091	0.000	0.000	0.000	0.000
137	E	143	LYS	1	0.914	0.951	36.086	-7.570	-7.570	0.000	0.000	0.000	0.000
138	E	144	ASP	-1	-0.855	-0.931	38.218	7.797	7.797	0.000	0.000	0.000	0.000
139	E	145	TYR	0	0.056	0.012	30.544	0.041	0.041	0.000	0.000	0.000	0.000
140	E	146	PHE	0	0.089	0.025	33.349	0.018	0.018	0.000	0.000	0.000	0.000
141	E	147	PRO	0	-0.004	-0.005	28.548	0.140	0.140	0.000	0.000	0.000	0.000
142	E	148	GLU	-1	-0.896	-0.975	28.088	11.476	11.476	0.000	0.000	0.000	0.000
143	E	149	PRO	0	-0.001	0.063	24.068	0.272	0.272	0.000	0.000	0.000	0.000
144	E	150	VAL	0	0.030	-0.012	26.108	-0.245	-0.245	0.000	0.000	0.000	0.000
145	E	151	THR	0	-0.061	-0.037	24.551	0.359	0.359	0.000	0.000	0.000	0.000
146	E	152	VAL	0	0.026	0.012	26.690	-0.338	-0.338	0.000	0.000	0.000	0.000
147	E	153	SER	0	0.015	0.022	26.822	0.150	0.150	0.000	0.000	0.000	0.000
148	E	154	TRP	0	0.065	0.026	28.799	-0.461	-0.461	0.000	0.000	0.000	0.000
149	E	155	ASN	0	-0.015	-0.010	30.749	0.085	0.085	0.000	0.000	0.000	0.000
150	E	156	SER	0	0.004	-0.017	29.120	0.123	0.123	0.000	0.000	0.000	0.000
151	E	157	GLY	0	-0.021	0.000	26.286	0.360	0.360	0.000	0.000	0.000	0.000
152	E	158	ALA	0	0.000	0.009	26.724	0.273	0.273	0.000	0.000	0.000	0.000
153	E	159	LEU	0	-0.041	-0.015	29.397	-0.057	-0.057	0.000	0.000	0.000	0.000
154	E	160	THR	0	0.028	-0.005	25.934	-0.016	-0.016	0.000	0.000	0.000	0.000
155	E	161	SER	0	0.020	0.000	29.145	0.018	0.018	0.000	0.000	0.000	0.000
156	E	162	GLY	0	0.037	0.016	31.454	-0.295	-0.295	0.000	0.000	0.000	0.000
157	E	163	VAL	0	-0.067	-0.019	29.160	-0.203	-0.203	0.000	0.000	0.000	0.000
158	E	164	HIS	0	0.013	0.013	30.476	0.426	0.426	0.000	0.000	0.000	0.000
159	E	165	THR	0	-0.029	-0.032	28.363	-0.434	-0.434	0.000	0.000	0.000	0.000
160	E	166	PHE	0	-0.009	0.000	29.458	0.295	0.295	0.000	0.000	0.000	0.000
161	E	167	PRO	0	0.033	0.005	29.264	0.125	0.125	0.000	0.000	0.000	0.000
162	E	168	ALA	0	0.017	0.019	29.781	-0.397	-0.397	0.000	0.000	0.000	0.000
163	E	169	VAL	0	0.002	0.010	31.652	0.019	0.019	0.000	0.000	0.000	0.000
164	E	170	LEU	0	-0.040	-0.015	34.453	-0.065	-0.065	0.000	0.000	0.000	0.000
165	E	171	GLN	0	-0.025	-0.014	36.038	-0.352	-0.352	0.000	0.000	0.000	0.000
166	E	172	SER	0	0.040	0.005	39.668	0.080	0.080	0.000	0.000	0.000	0.000
167	E	173	SER	0	-0.032	-0.017	41.494	0.005	0.005	0.000	0.000	0.000	0.000
168	E	174	GLY	0	0.030	0.030	38.408	-0.019	-0.019	0.000	0.000	0.000	0.000
169	E	175	LEU	0	-0.056	-0.019	36.502	0.275	0.275	0.000	0.000	0.000	0.000
170	E	176	TYR	0	0.060	0.017	31.413	-0.145	-0.145	0.000	0.000	0.000	0.000
171	E	177	SER	0	-0.049	-0.030	35.053	-0.252	-0.252	0.000	0.000	0.000	0.000
172	E	178	LEU	0	0.004	0.009	30.015	0.132	0.132	0.000	0.000	0.000	0.000
173	E	179	SER	0	0.015	0.005	34.686	-0.243	-0.243	0.000	0.000	0.000	0.000
174	E	180	SER	0	-0.067	-0.002	31.831	0.064	0.064	0.000	0.000	0.000	0.000
175	E	181	VAL	0	0.073	0.019	34.341	-0.274	-0.274	0.000	0.000	0.000	0.000
176	E	182	VAL	0	0.010	0.019	33.929	0.180	0.180	0.000	0.000	0.000	0.000
177	E	194	TYR	0	0.004	-0.009	37.412	-0.030	-0.030	0.000	0.000	0.000	0.000
178	E	195	ILE	0	0.022	0.014	36.407	-0.157	-0.157	0.000	0.000	0.000	0.000
179	E	196	CYS	0	-0.025	0.043	33.762	0.268	0.268	0.000	0.000	0.000	0.000
180	E	197	ASN	0	0.016	-0.003	30.356	-0.068	-0.068	0.000	0.000	0.000	0.000
181	E	198	VAL	0	0.018	0.009	30.097	0.413	0.413	0.000	0.000	0.000	0.000
182	E	199	ASN	0	0.001	-0.014	25.503	-0.373	-0.373	0.000	0.000	0.000	0.000
183	E	200	HIS	0	0.039	0.020	28.247	0.166	0.166	0.000	0.000	0.000	0.000
184	E	201	LYS	1	0.967	0.965	23.923	-13.058	-13.058	0.000	0.000	0.000	0.000
185	E	202	PRO	0	-0.014	0.011	26.274	-0.100	-0.100	0.000	0.000	0.000	0.000
186	E	203	SER	0	0.006	0.009	28.451	-0.211	-0.211	0.000	0.000	0.000	0.000
187	E	204	ASN	0	-0.088	-0.032	30.201	-0.013	-0.013	0.000	0.000	0.000	0.000
188	E	205	THR	0	0.028	0.008	30.905	-0.357	-0.357	0.000	0.000	0.000	0.000
189	E	206	LYS	1	0.914	0.946	29.287	-9.951	-9.951	0.000	0.000	0.000	0.000
190	E	207	VAL	0	-0.020	0.010	32.503	-0.242	-0.242	0.000	0.000	0.000	0.000
191	E	208	ASP	-1	-0.857	-0.934	34.341	9.603	9.603	0.000	0.000	0.000	0.000
192	E	209	LYS	1	0.888	0.951	36.512	-7.878	-7.878	0.000	0.000	0.000	0.000
193	E	210	LYS	1	0.947	0.967	39.007	-7.080	-7.080	0.000	0.000	0.000	0.000
194	E	211	VAL	0	-0.022	-0.010	39.830	-0.148	-0.148	0.000	0.000	0.000	0.000
195	E	212	GLU	-1	-0.921	-0.962	42.442	6.833	6.833	0.000	0.000	0.000	0.000
196	E	213	PRO	0	-0.004	0.010	45.903	-0.085	-0.085	0.000	0.000	0.000	0.000

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