FMO DATABASE

FMODB ID: 5J94Z

Calculation Name: 3WY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WY7

Chain ID: A

ChEMBL ID:

UniProt ID: A0QX65

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	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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4691455.728133
FMO2-HF: Nuclear repulsion	4568607.300204
FMO2-HF: Total energy	-122848.427929
FMO2-MP2: Total energy	-123210.694867

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:37:GLU)

Summations of interaction energy for fragment #1(A:37: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.
48.144	59.995	5.603	-7.451	-10.004	0.052

Interaction energy analysis for fragmet #1(A:37:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.959

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	39	ASP	-1	-0.729	-0.832	3.498	49.962	52.515	0.035	-1.007	-1.581	0.003
4	A	40	LEU	0	0.024	0.016	4.243	-7.838	-7.718	0.000	-0.022	-0.099	0.000
5	A	41	ALA	0	0.005	-0.004	6.649	-2.793	-2.793	0.000	0.000	0.000	0.000
6	A	42	SER	0	-0.087	-0.049	7.903	-4.191	-4.191	0.000	0.000	0.000	0.000
7	A	43	ASN	0	0.036	-0.003	9.682	-2.592	-2.592	0.000	0.000	0.000	0.000
8	A	44	ASP	-1	-0.741	-0.822	12.052	17.990	17.990	0.000	0.000	0.000	0.000
9	A	45	TYR	0	-0.002	-0.038	13.719	0.515	0.515	0.000	0.000	0.000	0.000
10	A	46	LEU	0	0.014	0.020	15.670	-0.399	-0.399	0.000	0.000	0.000	0.000
11	A	47	GLY	0	-0.018	0.002	13.892	-0.508	-0.508	0.000	0.000	0.000	0.000
12	A	48	LEU	0	-0.031	-0.042	14.900	-0.665	-0.665	0.000	0.000	0.000	0.000
13	A	49	SER	0	-0.040	-0.051	13.213	-0.177	-0.177	0.000	0.000	0.000	0.000
14	A	50	GLN	0	-0.070	-0.035	10.106	-0.622	-0.622	0.000	0.000	0.000	0.000
15	A	51	HIS	0	-0.016	0.015	15.210	0.023	0.023	0.000	0.000	0.000	0.000
16	A	52	PRO	0	0.038	0.004	17.845	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.836	-0.913	20.378	11.514	11.514	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.064	-0.028	19.540	-0.442	-0.442	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.007	0.000	17.017	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	56	ASP	-1	-0.900	-0.947	21.120	11.501	11.501	0.000	0.000	0.000	0.000
21	A	57	GLY	0	0.032	0.012	24.603	-0.415	-0.415	0.000	0.000	0.000	0.000
22	A	58	GLY	0	-0.006	-0.005	23.677	-0.267	-0.267	0.000	0.000	0.000	0.000
23	A	59	VAL	0	-0.047	-0.036	23.366	-0.303	-0.303	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.921	-0.956	25.960	9.407	9.407	0.000	0.000	0.000	0.000
25	A	61	ALA	0	-0.006	0.011	28.030	-0.353	-0.353	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.044	-0.026	25.112	-0.235	-0.235	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.880	0.931	27.826	-10.534	-10.534	0.000	0.000	0.000	0.000
28	A	64	THR	0	-0.033	-0.011	31.270	-0.361	-0.361	0.000	0.000	0.000	0.000
29	A	65	TRP	0	-0.021	-0.023	32.491	-0.278	-0.278	0.000	0.000	0.000	0.000
30	A	66	GLY	0	0.004	0.023	31.683	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	67	GLY	0	-0.022	-0.019	28.801	0.333	0.333	0.000	0.000	0.000	0.000
32	A	68	GLY	0	-0.016	-0.013	28.699	-0.215	-0.215	0.000	0.000	0.000	0.000
33	A	69	ALA	0	0.047	0.011	30.302	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	70	GLY	0	0.007	0.014	33.699	-0.277	-0.277	0.000	0.000	0.000	0.000
35	A	71	GLY	0	0.002	-0.015	35.561	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	72	SER	0	0.034	0.011	35.340	0.111	0.111	0.000	0.000	0.000	0.000
37	A	73	ARG	1	0.732	0.829	32.910	-9.333	-9.333	0.000	0.000	0.000	0.000
38	A	74	LEU	0	0.022	0.018	37.165	-0.150	-0.150	0.000	0.000	0.000	0.000
39	A	75	VAL	0	-0.087	-0.029	39.075	-0.198	-0.198	0.000	0.000	0.000	0.000
40	A	76	THR	0	0.001	-0.013	38.046	-0.188	-0.188	0.000	0.000	0.000	0.000
41	A	77	GLY	0	0.007	0.012	35.637	0.057	0.057	0.000	0.000	0.000	0.000
42	A	78	ASN	0	-0.044	-0.020	35.262	0.463	0.463	0.000	0.000	0.000	0.000
43	A	79	THR	0	-0.009	0.001	34.663	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	80	GLU	-1	-0.833	-0.932	36.464	7.945	7.945	0.000	0.000	0.000	0.000
45	A	81	LEU	0	-0.010	-0.001	30.146	0.024	0.024	0.000	0.000	0.000	0.000
46	A	82	HIS	1	0.815	0.901	31.098	-9.418	-9.418	0.000	0.000	0.000	0.000
47	A	83	GLU	-1	-0.721	-0.823	33.789	8.233	8.233	0.000	0.000	0.000	0.000
48	A	84	ALA	0	0.002	0.015	34.730	0.002	0.002	0.000	0.000	0.000	0.000
49	A	85	PHE	0	0.022	0.010	26.746	0.063	0.063	0.000	0.000	0.000	0.000
50	A	86	GLU	-1	-0.693	-0.808	31.911	9.376	9.376	0.000	0.000	0.000	0.000
51	A	87	HIS	0	-0.010	-0.019	33.708	-0.163	-0.163	0.000	0.000	0.000	0.000
52	A	88	GLN	0	-0.035	0.002	29.071	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	89	LEU	0	-0.004	-0.015	27.867	0.079	0.079	0.000	0.000	0.000	0.000
54	A	90	ALA	0	0.006	0.003	31.395	0.066	0.066	0.000	0.000	0.000	0.000
55	A	91	SER	0	-0.006	-0.004	34.688	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	92	PHE	0	-0.069	-0.020	27.458	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	93	LEU	0	-0.026	-0.027	28.349	0.064	0.064	0.000	0.000	0.000	0.000
58	A	94	GLY	0	-0.025	0.000	32.395	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	95	ALA	0	-0.044	-0.026	35.781	-0.169	-0.169	0.000	0.000	0.000	0.000
60	A	96	GLU	-1	-0.890	-0.940	37.399	7.292	7.292	0.000	0.000	0.000	0.000
61	A	97	SER	0	-0.033	-0.014	38.210	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	98	ALA	0	0.032	-0.005	32.896	0.207	0.207	0.000	0.000	0.000	0.000
63	A	99	LEU	0	-0.042	-0.005	33.514	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	100	VAL	0	-0.037	-0.023	28.870	0.284	0.284	0.000	0.000	0.000	0.000
65	A	101	PHE	0	-0.009	-0.010	28.429	-0.322	-0.322	0.000	0.000	0.000	0.000
66	A	102	SER	0	0.040	-0.007	25.819	0.496	0.496	0.000	0.000	0.000	0.000
67	A	103	SER	0	-0.075	-0.044	22.667	0.742	0.742	0.000	0.000	0.000	0.000
68	A	104	GLY	0	0.096	0.038	23.016	-0.485	-0.485	0.000	0.000	0.000	0.000
69	A	105	TYR	0	-0.062	-0.040	23.547	-0.418	-0.418	0.000	0.000	0.000	0.000
70	A	106	THR	0	0.022	-0.013	25.314	-0.345	-0.345	0.000	0.000	0.000	0.000
71	A	107	ALA	0	0.015	0.028	27.596	-0.473	-0.473	0.000	0.000	0.000	0.000
72	A	108	ASN	0	0.021	0.000	26.152	-0.696	-0.696	0.000	0.000	0.000	0.000
73	A	109	LEU	0	-0.057	-0.029	28.983	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	110	GLY	0	-0.001	0.000	31.343	-0.339	-0.339	0.000	0.000	0.000	0.000
75	A	111	ALA	0	0.015	-0.001	32.579	-0.324	-0.324	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.033	0.010	33.163	-0.271	-0.271	0.000	0.000	0.000	0.000
77	A	113	VAL	0	-0.036	-0.005	34.749	-0.304	-0.304	0.000	0.000	0.000	0.000
78	A	114	ALA	0	-0.012	0.003	37.083	-0.239	-0.239	0.000	0.000	0.000	0.000
79	A	115	LEU	0	-0.012	0.009	36.974	-0.253	-0.253	0.000	0.000	0.000	0.000
80	A	116	SER	0	0.009	-0.009	38.459	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	117	GLY	0	0.030	0.028	40.552	-0.232	-0.232	0.000	0.000	0.000	0.000
82	A	118	PRO	0	-0.037	-0.015	42.351	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	119	GLY	0	-0.017	-0.013	44.838	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	120	SER	0	-0.064	-0.035	42.973	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	121	LEU	0	-0.007	0.002	41.973	0.040	0.040	0.000	0.000	0.000	0.000
86	A	122	ILE	0	-0.009	-0.006	35.800	0.074	0.074	0.000	0.000	0.000	0.000
87	A	123	VAL	0	0.011	0.001	37.888	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	124	SER	0	0.000	-0.005	31.855	0.169	0.169	0.000	0.000	0.000	0.000
89	A	125	ASP	-1	-0.709	-0.826	30.000	10.436	10.436	0.000	0.000	0.000	0.000
90	A	126	ALA	0	0.026	-0.010	30.257	0.357	0.357	0.000	0.000	0.000	0.000
91	A	127	LEU	0	-0.054	-0.038	25.620	0.260	0.260	0.000	0.000	0.000	0.000
92	A	128	SER	0	0.039	0.031	25.325	0.443	0.443	0.000	0.000	0.000	0.000
93	A	129	HIS	0	-0.011	0.005	26.876	0.158	0.158	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.017	-0.019	24.296	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	131	SER	0	-0.049	-0.037	23.422	0.131	0.131	0.000	0.000	0.000	0.000
96	A	132	LEU	0	0.033	0.018	24.940	-0.147	-0.147	0.000	0.000	0.000	0.000
97	A	133	VAL	0	0.002	0.017	27.642	-0.484	-0.484	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.805	-0.881	27.410	11.054	11.054	0.000	0.000	0.000	0.000
99	A	135	ALA	0	0.012	0.009	30.342	-0.363	-0.363	0.000	0.000	0.000	0.000
100	A	136	CYS	0	-0.024	-0.006	32.158	-0.415	-0.415	0.000	0.000	0.000	0.000
101	A	137	ARG	1	0.901	0.973	33.264	-9.099	-9.099	0.000	0.000	0.000	0.000
102	A	138	LEU	0	-0.034	-0.028	33.413	-0.307	-0.307	0.000	0.000	0.000	0.000
103	A	139	SER	0	-0.005	-0.009	35.883	-0.321	-0.321	0.000	0.000	0.000	0.000
104	A	140	ARG	1	0.874	0.922	38.197	-8.003	-8.003	0.000	0.000	0.000	0.000
105	A	141	ALA	0	0.021	0.039	39.897	-0.245	-0.245	0.000	0.000	0.000	0.000
106	A	142	ARG	1	0.825	0.897	40.971	-6.996	-6.996	0.000	0.000	0.000	0.000
107	A	143	VAL	0	-0.014	-0.014	35.697	0.101	0.101	0.000	0.000	0.000	0.000
108	A	144	VAL	0	-0.034	-0.014	38.649	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	145	VAL	0	-0.010	-0.004	32.910	0.158	0.158	0.000	0.000	0.000	0.000
110	A	146	SER	0	0.034	0.036	35.219	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	147	PRO	0	-0.002	-0.019	34.238	0.363	0.363	0.000	0.000	0.000	0.000
112	A	148	HIS	1	0.721	0.826	27.764	-11.268	-11.268	0.000	0.000	0.000	0.000
113	A	149	ARG	1	0.900	0.936	29.943	-10.678	-10.678	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.856	-0.920	33.712	8.015	8.015	0.000	0.000	0.000	0.000
115	A	151	VAL	0	0.046	0.007	37.224	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	152	ASP	-1	-0.884	-0.940	39.382	7.249	7.249	0.000	0.000	0.000	0.000
117	A	153	ALA	0	-0.041	-0.014	39.451	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	154	VAL	0	-0.019	-0.016	37.348	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	155	ASP	-1	-0.759	-0.862	40.494	6.837	6.837	0.000	0.000	0.000	0.000
120	A	156	ALA	0	0.010	0.000	44.035	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	157	ALA	0	-0.042	-0.023	41.828	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	158	LEU	0	-0.030	-0.014	41.994	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	159	ALA	0	0.014	0.022	45.094	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	160	ALA	0	-0.054	-0.012	47.443	-0.164	-0.164	0.000	0.000	0.000	0.000
125	A	161	ARG	1	0.692	0.830	46.424	-6.654	-6.654	0.000	0.000	0.000	0.000
126	A	162	THR	0	-0.007	-0.018	48.834	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	163	GLU	-1	-0.798	-0.870	46.207	6.790	6.790	0.000	0.000	0.000	0.000
128	A	164	GLU	-1	-0.837	-0.910	49.017	6.505	6.505	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.829	0.919	44.251	-6.878	-6.878	0.000	0.000	0.000	0.000
130	A	166	ALA	0	0.034	-0.001	42.940	0.035	0.035	0.000	0.000	0.000	0.000
131	A	167	VAL	0	-0.003	0.004	37.083	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.034	0.022	36.061	0.104	0.104	0.000	0.000	0.000	0.000
133	A	169	VAL	0	-0.017	-0.018	31.465	0.082	0.082	0.000	0.000	0.000	0.000
134	A	170	THR	0	-0.024	-0.030	29.983	0.015	0.015	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.747	-0.825	23.631	13.374	13.374	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.040	-0.052	27.066	-0.176	-0.176	0.000	0.000	0.000	0.000
137	A	173	VAL	0	-0.002	-0.008	22.387	-0.189	-0.189	0.000	0.000	0.000	0.000
138	A	174	PHE	0	-0.008	-0.004	23.437	0.388	0.388	0.000	0.000	0.000	0.000
139	A	175	SER	0	-0.012	-0.041	19.705	0.586	0.586	0.000	0.000	0.000	0.000
140	A	176	ALA	0	-0.020	0.002	19.064	0.851	0.851	0.000	0.000	0.000	0.000
141	A	177	ASP	-1	-0.764	-0.897	20.315	15.166	15.166	0.000	0.000	0.000	0.000
142	A	178	GLY	0	0.008	0.041	21.101	0.186	0.186	0.000	0.000	0.000	0.000
143	A	179	ASP	-1	-0.847	-0.893	21.801	11.647	11.647	0.000	0.000	0.000	0.000
144	A	180	LEU	0	0.023	0.008	25.597	0.100	0.100	0.000	0.000	0.000	0.000
145	A	181	ALA	0	0.033	0.023	28.251	-0.270	-0.270	0.000	0.000	0.000	0.000
146	A	182	PRO	0	0.013	0.016	30.905	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	183	LEU	0	0.000	-0.014	31.128	-0.267	-0.267	0.000	0.000	0.000	0.000
148	A	184	ARG	1	0.870	0.930	35.167	-8.150	-8.150	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.869	-0.943	38.319	8.006	8.006	0.000	0.000	0.000	0.000
150	A	186	LEU	0	0.029	0.005	34.685	-0.182	-0.182	0.000	0.000	0.000	0.000
151	A	187	HIS	0	-0.027	-0.011	38.815	-0.128	-0.128	0.000	0.000	0.000	0.000
152	A	188	ALA	0	-0.018	-0.010	40.387	-0.207	-0.207	0.000	0.000	0.000	0.000
153	A	189	VAL	0	-0.029	-0.009	41.568	-0.207	-0.207	0.000	0.000	0.000	0.000
154	A	190	CYS	0	-0.041	-0.020	40.189	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	191	ARG	1	0.844	0.889	43.032	-7.223	-7.223	0.000	0.000	0.000	0.000
156	A	192	ARG	1	0.773	0.878	45.843	-7.072	-7.072	0.000	0.000	0.000	0.000
157	A	193	HIS	0	-0.027	-0.019	45.818	-0.233	-0.233	0.000	0.000	0.000	0.000
158	A	194	GLY	0	-0.005	0.010	47.787	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	195	ALA	0	-0.045	-0.019	42.807	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	196	LEU	0	-0.001	0.005	39.076	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	197	LEU	0	0.009	-0.003	35.570	0.104	0.104	0.000	0.000	0.000	0.000
162	A	198	LEU	0	-0.029	-0.013	32.640	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	199	VAL	0	0.002	-0.013	29.917	0.161	0.161	0.000	0.000	0.000	0.000
164	A	200	ASP	-1	-0.770	-0.863	25.274	12.581	12.581	0.000	0.000	0.000	0.000
165	A	201	GLU	-1	-0.694	-0.830	26.243	11.276	11.276	0.000	0.000	0.000	0.000
166	A	202	ALA	0	-0.068	-0.031	21.461	0.344	0.344	0.000	0.000	0.000	0.000
167	A	203	HIS	0	-0.003	0.005	17.299	1.030	1.030	0.000	0.000	0.000	0.000
168	A	204	GLY	0	0.029	0.020	21.537	0.056	0.056	0.000	0.000	0.000	0.000
169	A	205	LEU	0	-0.008	-0.005	23.263	-0.231	-0.231	0.000	0.000	0.000	0.000
170	A	206	GLY	0	-0.019	-0.024	21.708	0.680	0.680	0.000	0.000	0.000	0.000
171	A	207	VAL	0	-0.064	-0.033	19.734	0.439	0.439	0.000	0.000	0.000	0.000
172	A	208	ARG	1	0.788	0.851	22.463	-11.636	-11.636	0.000	0.000	0.000	0.000
173	A	209	GLY	0	0.039	0.027	26.250	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	210	THR	0	-0.040	-0.038	27.932	0.326	0.326	0.000	0.000	0.000	0.000
175	A	211	ARG	1	0.811	0.888	28.019	-9.707	-9.707	0.000	0.000	0.000	0.000
176	A	212	GLY	0	0.041	0.033	25.284	0.240	0.240	0.000	0.000	0.000	0.000
177	A	213	GLN	0	0.034	0.023	26.059	0.562	0.562	0.000	0.000	0.000	0.000
178	A	214	GLY	0	0.037	0.027	27.257	-0.161	-0.161	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.008	-0.031	28.256	-0.288	-0.288	0.000	0.000	0.000	0.000
180	A	216	LEU	0	0.012	-0.011	30.017	-0.354	-0.354	0.000	0.000	0.000	0.000
181	A	217	HIS	0	-0.008	-0.001	31.835	-0.272	-0.272	0.000	0.000	0.000	0.000
182	A	218	GLU	-1	-0.791	-0.856	29.172	10.358	10.358	0.000	0.000	0.000	0.000
183	A	219	VAL	0	-0.031	-0.006	32.881	-0.239	-0.239	0.000	0.000	0.000	0.000
184	A	220	GLY	0	-0.003	0.013	35.529	-0.287	-0.287	0.000	0.000	0.000	0.000
185	A	221	LEU	0	-0.054	-0.036	35.741	-0.256	-0.256	0.000	0.000	0.000	0.000
186	A	222	ALA	0	-0.001	0.004	35.076	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	223	GLY	0	0.046	0.029	36.864	-0.183	-0.183	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.057	-0.015	39.559	-0.240	-0.240	0.000	0.000	0.000	0.000
189	A	225	PRO	0	-0.007	-0.011	40.727	0.114	0.114	0.000	0.000	0.000	0.000
190	A	226	ASP	-1	-0.774	-0.853	42.498	7.316	7.316	0.000	0.000	0.000	0.000
191	A	227	ILE	0	-0.032	-0.018	35.987	0.101	0.101	0.000	0.000	0.000	0.000
192	A	228	VAL	0	-0.024	0.001	34.646	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	229	MET	0	-0.021	0.006	29.297	0.095	0.095	0.000	0.000	0.000	0.000
194	A	230	THR	0	-0.007	-0.029	28.599	-0.141	-0.141	0.000	0.000	0.000	0.000
195	A	231	THR	0	0.053	0.027	25.052	0.332	0.332	0.000	0.000	0.000	0.000
196	A	232	THR	0	-0.019	-0.025	20.164	-0.212	-0.212	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.002	0.000	22.304	0.033	0.033	0.000	0.000	0.000	0.000
198	A	234	SER	0	-0.045	-0.011	17.402	0.447	0.447	0.000	0.000	0.000	0.000
199	A	235	LYS	1	0.844	0.909	15.865	-17.328	-17.328	0.000	0.000	0.000	0.000
200	A	236	ALA	0	0.023	0.025	16.994	0.343	0.343	0.000	0.000	0.000	0.000
201	A	237	LEU	0	-0.003	-0.006	18.735	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	238	GLY	0	0.010	0.012	16.528	-0.289	-0.289	0.000	0.000	0.000	0.000
203	A	239	SER	0	0.010	-0.002	17.495	0.190	0.190	0.000	0.000	0.000	0.000
204	A	240	GLN	0	-0.029	-0.029	18.811	0.275	0.275	0.000	0.000	0.000	0.000
205	A	241	GLY	0	0.071	0.021	21.125	-0.570	-0.570	0.000	0.000	0.000	0.000
206	A	242	GLY	0	-0.057	-0.025	22.987	0.656	0.656	0.000	0.000	0.000	0.000
207	A	243	ALA	0	-0.033	-0.007	25.621	-0.353	-0.353	0.000	0.000	0.000	0.000
208	A	244	VAL	0	0.007	0.011	29.001	0.197	0.197	0.000	0.000	0.000	0.000
209	A	245	LEU	0	-0.001	-0.007	30.625	-0.112	-0.112	0.000	0.000	0.000	0.000
210	A	246	GLY	0	0.059	0.026	34.489	0.042	0.042	0.000	0.000	0.000	0.000
211	A	247	PRO	0	0.060	0.034	37.983	0.004	0.004	0.000	0.000	0.000	0.000
212	A	248	GLU	-1	-0.856	-0.947	41.078	7.748	7.748	0.000	0.000	0.000	0.000
213	A	249	ALA	0	-0.035	-0.014	42.586	0.022	0.022	0.000	0.000	0.000	0.000
214	A	250	VAL	0	-0.007	-0.006	38.142	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	251	ARG	1	0.805	0.885	37.015	-8.137	-8.137	0.000	0.000	0.000	0.000
216	A	252	ALA	0	0.034	0.005	39.543	0.051	0.051	0.000	0.000	0.000	0.000
217	A	253	HIS	0	-0.006	-0.010	40.993	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	254	LEU	0	-0.035	-0.009	35.570	0.068	0.068	0.000	0.000	0.000	0.000
219	A	255	ILE	0	-0.021	-0.010	38.824	0.097	0.097	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.938	-0.954	40.028	7.001	7.001	0.000	0.000	0.000	0.000
221	A	257	THR	0	-0.061	-0.051	41.400	0.024	0.024	0.000	0.000	0.000	0.000
222	A	258	ALA	0	0.023	0.009	35.805	0.082	0.082	0.000	0.000	0.000	0.000
223	A	259	ARG	1	0.921	0.958	37.015	-7.541	-7.541	0.000	0.000	0.000	0.000
224	A	260	SER	0	-0.065	-0.033	31.377	-0.074	-0.074	0.000	0.000	0.000	0.000
225	A	261	PHE	0	0.032	0.009	32.123	0.320	0.320	0.000	0.000	0.000	0.000
226	A	262	ILE	0	-0.001	0.002	34.503	0.007	0.007	0.000	0.000	0.000	0.000
227	A	263	PHE	0	-0.039	-0.022	35.802	-0.154	-0.154	0.000	0.000	0.000	0.000
228	A	264	ASP	-1	-0.792	-0.843	29.777	10.852	10.852	0.000	0.000	0.000	0.000
229	A	265	THR	0	-0.028	-0.027	30.972	-0.314	-0.314	0.000	0.000	0.000	0.000
230	A	266	GLY	0	-0.038	-0.005	30.876	-0.140	-0.140	0.000	0.000	0.000	0.000
231	A	267	LEU	0	0.003	-0.004	24.773	0.377	0.377	0.000	0.000	0.000	0.000
232	A	268	ALA	0	0.013	0.012	25.967	-0.398	-0.398	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.043	0.020	27.488	0.279	0.279	0.000	0.000	0.000	0.000
234	A	270	ALA	0	0.016	0.013	24.780	0.049	0.049	0.000	0.000	0.000	0.000
235	A	271	ALA	0	0.024	0.022	23.508	0.258	0.258	0.000	0.000	0.000	0.000
236	A	272	VAL	0	0.022	0.016	24.484	0.187	0.187	0.000	0.000	0.000	0.000
237	A	273	GLY	0	0.018	0.010	27.453	-0.132	-0.132	0.000	0.000	0.000	0.000
238	A	274	ALA	0	0.029	0.024	21.742	-0.060	-0.060	0.000	0.000	0.000	0.000
239	A	275	ALA	0	0.012	0.004	23.429	0.170	0.170	0.000	0.000	0.000	0.000
240	A	276	SER	0	-0.017	-0.020	24.359	-0.153	-0.153	0.000	0.000	0.000	0.000
241	A	277	ALA	0	0.009	0.013	24.582	-0.263	-0.263	0.000	0.000	0.000	0.000
242	A	278	ALA	0	0.035	0.018	21.430	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	279	LEU	0	-0.016	-0.010	23.113	0.023	0.023	0.000	0.000	0.000	0.000
244	A	280	ARG	1	0.892	0.935	25.995	-10.587	-10.587	0.000	0.000	0.000	0.000
245	A	281	VAL	0	0.008	0.009	21.811	-0.221	-0.221	0.000	0.000	0.000	0.000
246	A	282	LEU	0	-0.036	-0.019	23.176	0.038	0.038	0.000	0.000	0.000	0.000
247	A	283	ASP	-1	-0.842	-0.917	24.853	9.523	9.523	0.000	0.000	0.000	0.000
248	A	284	ALA	0	-0.020	-0.008	27.119	-0.323	-0.323	0.000	0.000	0.000	0.000
249	A	285	GLU	-1	-0.849	-0.903	22.407	12.790	12.790	0.000	0.000	0.000	0.000
250	A	286	PRO	0	0.015	0.006	24.336	0.479	0.479	0.000	0.000	0.000	0.000
251	A	287	GLN	0	0.004	0.002	23.185	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	288	ARG	1	0.798	0.876	17.622	-14.029	-14.029	0.000	0.000	0.000	0.000
253	A	289	ALA	0	0.053	0.019	20.334	0.587	0.587	0.000	0.000	0.000	0.000
254	A	290	ARG	1	0.765	0.877	22.481	-11.992	-11.992	0.000	0.000	0.000	0.000
255	A	291	ALA	0	0.051	0.019	19.570	0.125	0.125	0.000	0.000	0.000	0.000
256	A	292	VAL	0	-0.006	0.002	15.894	0.585	0.585	0.000	0.000	0.000	0.000
257	A	293	LEU	0	-0.006	-0.001	17.912	0.575	0.575	0.000	0.000	0.000	0.000
258	A	294	ASP	-1	-0.812	-0.882	20.627	12.700	12.700	0.000	0.000	0.000	0.000
259	A	295	ARG	1	0.754	0.837	15.052	-16.708	-16.708	0.000	0.000	0.000	0.000
260	A	296	ALA	0	0.029	0.016	16.356	0.814	0.814	0.000	0.000	0.000	0.000
261	A	297	ALA	0	0.023	0.003	17.532	0.096	0.096	0.000	0.000	0.000	0.000
262	A	298	GLU	-1	-0.822	-0.887	17.124	16.229	16.229	0.000	0.000	0.000	0.000
263	A	299	LEU	0	-0.004	-0.008	12.036	0.237	0.237	0.000	0.000	0.000	0.000
264	A	300	ALA	0	0.001	-0.001	15.914	0.296	0.296	0.000	0.000	0.000	0.000
265	A	301	THR	0	-0.021	-0.021	19.142	-0.480	-0.480	0.000	0.000	0.000	0.000
266	A	302	ILE	0	-0.071	-0.029	14.029	-0.296	-0.296	0.000	0.000	0.000	0.000
267	A	303	ALA	0	0.001	0.004	16.625	0.147	0.147	0.000	0.000	0.000	0.000
268	A	304	GLY	0	-0.036	-0.009	17.858	-0.346	-0.346	0.000	0.000	0.000	0.000
269	A	305	VAL	0	-0.081	-0.032	20.348	-0.524	-0.524	0.000	0.000	0.000	0.000
270	A	306	THR	0	-0.021	-0.025	22.669	-0.097	-0.097	0.000	0.000	0.000	0.000
271	A	307	GLU	-1	-0.919	-0.948	24.645	11.872	11.872	0.000	0.000	0.000	0.000
272	A	308	ALA	0	0.011	-0.004	24.080	0.564	0.564	0.000	0.000	0.000	0.000
273	A	309	PRO	0	-0.011	-0.002	19.849	-0.372	-0.372	0.000	0.000	0.000	0.000
274	A	310	VAL	0	-0.014	0.005	22.627	-0.204	-0.204	0.000	0.000	0.000	0.000
275	A	311	SER	0	-0.019	-0.032	21.184	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.026	0.016	16.456	0.173	0.173	0.000	0.000	0.000	0.000
277	A	313	VAL	0	-0.010	0.007	14.785	1.329	1.329	0.000	0.000	0.000	0.000
278	A	314	VAL	0	0.055	0.044	16.008	-0.994	-0.994	0.000	0.000	0.000	0.000
279	A	315	SER	0	-0.032	-0.025	16.325	1.415	1.415	0.000	0.000	0.000	0.000
280	A	316	VAL	0	0.025	0.001	16.051	-0.642	-0.642	0.000	0.000	0.000	0.000
281	A	317	ILE	0	-0.039	-0.018	18.052	0.613	0.613	0.000	0.000	0.000	0.000
282	A	318	LEU	0	-0.020	-0.005	16.425	-0.102	-0.102	0.000	0.000	0.000	0.000
283	A	319	GLY	0	0.006	0.008	20.826	-0.661	-0.661	0.000	0.000	0.000	0.000
284	A	320	ASP	-1	-0.814	-0.913	22.031	14.311	14.311	0.000	0.000	0.000	0.000
285	A	321	PRO	0	-0.061	-0.052	20.398	0.798	0.798	0.000	0.000	0.000	0.000
286	A	322	GLU	-1	-0.889	-0.946	17.608	19.205	19.205	0.000	0.000	0.000	0.000
287	A	323	ILE	0	-0.014	-0.001	17.363	1.187	1.187	0.000	0.000	0.000	0.000
288	A	324	ALA	0	0.021	0.007	16.556	0.939	0.939	0.000	0.000	0.000	0.000
289	A	325	VAL	0	-0.024	-0.027	12.474	1.723	1.723	0.000	0.000	0.000	0.000
290	A	326	GLY	0	0.057	0.035	12.527	1.997	1.997	0.000	0.000	0.000	0.000
291	A	327	ALA	0	0.009	0.004	13.036	1.168	1.168	0.000	0.000	0.000	0.000
292	A	328	ALA	0	0.011	-0.002	9.766	1.542	1.542	0.000	0.000	0.000	0.000
293	A	329	ALA	0	-0.020	-0.003	8.294	4.628	4.628	0.000	0.000	0.000	0.000
294	A	330	ALA	0	0.048	0.023	8.553	2.710	2.710	0.000	0.000	0.000	0.000
295	A	331	CYS	0	-0.074	-0.033	7.981	-1.393	-1.393	0.000	0.000	0.000	0.000
296	A	332	LEU	0	0.003	0.010	2.637	0.299	1.971	1.211	-1.105	-1.778	0.014
297	A	333	ASP	-1	-0.930	-0.964	4.855	38.292	38.429	-0.001	-0.001	-0.134	0.000
298	A	334	ARG	1	0.721	0.833	7.002	-27.614	-27.614	0.000	0.000	0.000	0.000
299	A	335	GLY	0	0.006	0.012	2.992	-3.504	-3.057	0.137	-0.177	-0.408	0.001
300	A	336	VAL	0	-0.022	-0.025	2.715	-2.440	-0.721	0.905	-1.305	-1.319	-0.016
301	A	337	ARG	1	0.890	0.955	2.418	-80.981	-75.857	3.315	-3.768	-4.671	0.050
302	A	338	VAL	0	-0.002	-0.001	4.576	-7.224	-7.145	0.001	-0.066	-0.014	0.000
303	A	339	GLY	0	0.007	0.008	8.104	0.979	0.979	0.000	0.000	0.000	0.000
304	A	340	CYS	0	-0.038	-0.014	10.643	-1.410	-1.410	0.000	0.000	0.000	0.000
305	A	341	PHE	0	-0.020	0.010	13.168	-0.208	-0.208	0.000	0.000	0.000	0.000
306	A	342	ARG	1	0.965	0.974	13.813	-21.788	-21.788	0.000	0.000	0.000	0.000
307	A	343	PRO	0	0.018	0.049	19.324	-0.060	-0.060	0.000	0.000	0.000	0.000
308	A	344	PRO	0	-0.019	-0.018	20.956	0.478	0.478	0.000	0.000	0.000	0.000
309	A	345	THR	0	-0.052	-0.049	18.099	-0.162	-0.162	0.000	0.000	0.000	0.000
310	A	346	VAL	0	0.033	0.025	20.393	-0.252	-0.252	0.000	0.000	0.000	0.000
311	A	347	PRO	0	0.017	-0.008	22.883	-0.085	-0.085	0.000	0.000	0.000	0.000
312	A	348	ALA	0	0.015	-0.013	24.602	0.366	0.366	0.000	0.000	0.000	0.000
313	A	349	GLY	0	0.030	0.028	25.303	0.125	0.125	0.000	0.000	0.000	0.000
314	A	350	THR	0	-0.030	-0.007	23.743	0.004	0.004	0.000	0.000	0.000	0.000
315	A	351	SER	0	0.014	0.015	19.587	0.463	0.463	0.000	0.000	0.000	0.000
316	A	352	ARG	1	0.812	0.887	17.368	-15.561	-15.561	0.000	0.000	0.000	0.000
317	A	353	LEU	0	0.046	0.024	11.913	0.892	0.892	0.000	0.000	0.000	0.000
318	A	354	ARG	1	0.742	0.852	12.857	-19.418	-19.418	0.000	0.000	0.000	0.000
319	A	355	LEU	0	0.001	0.005	11.239	2.699	2.699	0.000	0.000	0.000	0.000
320	A	356	ALA	0	-0.032	-0.012	10.802	-2.262	-2.262	0.000	0.000	0.000	0.000
321	A	357	ALA	0	0.015	0.018	10.989	1.687	1.687	0.000	0.000	0.000	0.000
322	A	358	ARG	1	0.773	0.849	7.086	-28.833	-28.833	0.000	0.000	0.000	0.000
323	A	359	ALA	0	-0.025	-0.012	13.411	-0.177	-0.177	0.000	0.000	0.000	0.000
324	A	360	SER	0	-0.007	-0.001	11.773	-0.325	-0.325	0.000	0.000	0.000	0.000
325	A	361	LEU	0	-0.064	-0.006	9.615	0.488	0.488	0.000	0.000	0.000	0.000
326	A	362	THR	0	0.046	-0.005	10.030	-1.527	-1.527	0.000	0.000	0.000	0.000
327	A	363	ASP	-1	-0.814	-0.905	12.369	16.508	16.508	0.000	0.000	0.000	0.000
328	A	364	ASP	-1	-0.913	-0.948	10.731	18.198	18.198	0.000	0.000	0.000	0.000
329	A	365	GLU	-1	-0.748	-0.842	6.960	27.109	27.109	0.000	0.000	0.000	0.000
330	A	366	MET	0	-0.005	0.007	8.967	1.546	1.546	0.000	0.000	0.000	0.000
331	A	367	ALA	0	-0.039	-0.022	12.109	-0.451	-0.451	0.000	0.000	0.000	0.000
332	A	368	LEU	0	-0.006	0.003	4.918	-0.723	-0.723	0.000	0.000	0.000	0.000
333	A	369	ALA	0	0.025	0.005	9.363	0.509	0.509	0.000	0.000	0.000	0.000
334	A	370	ARG	1	0.898	0.940	10.325	-17.462	-17.462	0.000	0.000	0.000	0.000
335	A	371	GLN	0	-0.012	0.024	11.757	-0.176	-0.176	0.000	0.000	0.000	0.000
336	A	372	VAL	0	0.011	0.006	8.072	-1.124	-1.124	0.000	0.000	0.000	0.000
337	A	373	LEU	0	0.032	0.009	9.641	-0.306	-0.306	0.000	0.000	0.000	0.000
338	A	374	THR	0	-0.014	-0.023	12.475	-1.055	-1.055	0.000	0.000	0.000	0.000
339	A	375	ASP	-1	-0.870	-0.906	14.042	18.533	18.533	0.000	0.000	0.000	0.000
340	A	376	VAL	0	0.043	0.021	11.526	-1.133	-1.133	0.000	0.000	0.000	0.000
341	A	377	LEU	0	-0.002	-0.006	14.743	-0.872	-0.872	0.000	0.000	0.000	0.000
342	A	378	ALA	0	-0.033	0.000	17.048	-1.089	-1.089	0.000	0.000	0.000	0.000
343	A	379	THR	0	-0.041	-0.038	17.387	-0.971	-0.971	0.000	0.000	0.000	0.000
344	A	380	ALA	0	-0.047	-0.024	16.906	-0.484	-0.484	0.000	0.000	0.000	0.000
345	A	381	ARG	1	0.805	0.892	19.040	-15.897	-15.897	0.000	0.000	0.000	0.000
346	A	382	ALA	0	-0.038	0.008	22.356	-0.975	-0.975	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLU)