FMO DATABASE

FMODB ID: 7MM6K

Calculation Name: 3T57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T57

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SU91

Base Structure: X-ray

Registration Date: 2023-09-27

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3731260.675869
FMO2-HF: Nuclear repulsion	3618470.091499
FMO2-HF: Total energy	-112790.58437
FMO2-MP2: Total energy	-113108.343896

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:40:LEU)

Summations of interaction energy for fragment #1(A:40:LEU)

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.
-9.39	-6.227	8.601	-5.246	-6.517	-0.044

Interaction energy analysis for fragmet #1(A:40:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.032

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	42	HIS	0	0.052	0.045	3.866	-0.325	0.968	-0.015	-0.572	-0.706	0.001
4	A	43	PRO	0	0.007	-0.007	6.478	0.150	0.150	0.000	0.000	0.000	0.000
5	A	44	SER	0	-0.037	-0.027	9.036	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	45	ALA	0	-0.047	-0.011	8.678	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	46	VAL	0	0.005	-0.002	10.709	0.136	0.136	0.000	0.000	0.000	0.000
8	A	47	VAL	0	-0.005	-0.004	8.000	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	48	HIS	0	0.033	0.024	11.372	0.095	0.095	0.000	0.000	0.000	0.000
10	A	49	PRO	0	-0.006	-0.016	12.892	0.034	0.034	0.000	0.000	0.000	0.000
11	A	50	ASN	0	-0.022	-0.015	13.942	0.045	0.045	0.000	0.000	0.000	0.000
12	A	51	ALA	0	0.000	0.023	11.342	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	52	VAL	0	-0.011	-0.013	11.476	0.101	0.101	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.016	-0.010	5.396	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	54	GLY	0	0.026	0.029	8.352	0.131	0.131	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.956	0.951	6.225	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	56	GLY	0	0.012	-0.008	2.970	-0.307	0.037	0.130	-0.140	-0.334	0.000
18	A	57	VAL	0	-0.015	0.030	3.506	-1.524	-0.552	0.040	-0.409	-0.602	-0.002
19	A	58	SER	0	-0.091	-0.037	1.932	-9.282	-9.025	8.412	-4.355	-4.314	-0.042
20	A	59	VAL	0	0.045	0.014	3.272	1.321	1.618	0.034	0.230	-0.561	-0.001
21	A	60	GLY	0	0.032	0.020	5.860	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	61	PRO	0	0.011	-0.015	7.758	0.112	0.112	0.000	0.000	0.000	0.000
23	A	62	TYR	0	0.013	-0.008	10.421	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	63	CYS	0	-0.071	0.011	10.313	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	64	THR	0	-0.025	-0.036	12.413	0.083	0.083	0.000	0.000	0.000	0.000
26	A	65	ILE	0	0.000	0.001	8.703	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.078	0.035	13.074	0.069	0.069	0.000	0.000	0.000	0.000
28	A	67	SER	0	-0.027	-0.031	15.180	0.007	0.007	0.000	0.000	0.000	0.000
29	A	68	SER	0	-0.037	-0.010	17.241	0.023	0.023	0.000	0.000	0.000	0.000
30	A	69	VAL	0	0.018	0.028	12.950	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.805	0.893	12.995	0.123	0.123	0.000	0.000	0.000	0.000
32	A	71	LEU	0	0.006	0.001	8.239	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	72	GLY	0	0.059	0.022	10.300	0.034	0.034	0.000	0.000	0.000	0.000
34	A	73	ASN	0	-0.021	-0.036	8.723	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	74	GLY	0	0.031	0.015	6.196	0.094	0.094	0.000	0.000	0.000	0.000
36	A	75	CYS	0	-0.080	-0.002	7.248	0.013	0.013	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.903	0.947	5.182	0.857	0.857	0.000	0.000	0.000	0.000
38	A	77	LEU	0	0.043	0.036	7.303	0.262	0.262	0.000	0.000	0.000	0.000
39	A	78	TYR	0	0.002	-0.015	8.077	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	79	PRO	0	-0.005	-0.006	10.098	0.037	0.037	0.000	0.000	0.000	0.000
41	A	80	SER	0	0.021	0.014	11.884	0.032	0.032	0.000	0.000	0.000	0.000
42	A	81	SER	0	-0.038	-0.017	11.895	0.012	0.012	0.000	0.000	0.000	0.000
43	A	82	HIS	0	0.017	0.014	13.386	0.008	0.008	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.007	0.005	13.027	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	84	PHE	0	0.036	0.017	15.552	0.037	0.037	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.042	0.031	18.515	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	86	ASN	0	-0.063	-0.024	19.041	0.013	0.013	0.000	0.000	0.000	0.000
48	A	87	THR	0	-0.012	-0.024	16.755	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.831	-0.906	15.873	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.004	0.004	13.113	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	90	GLY	0	0.068	0.027	13.876	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.884	-0.946	12.298	-0.358	-0.358	0.000	0.000	0.000	0.000
53	A	92	SER	0	-0.017	-0.013	10.201	0.013	0.013	0.000	0.000	0.000	0.000
54	A	93	CYS	0	-0.050	0.013	11.257	0.049	0.049	0.000	0.000	0.000	0.000
55	A	94	VAL	0	-0.031	-0.024	11.002	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	95	LEU	0	0.025	0.018	11.612	0.093	0.093	0.000	0.000	0.000	0.000
57	A	96	MET	0	-0.021	-0.013	12.204	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	97	THR	0	-0.015	-0.028	14.302	0.007	0.007	0.000	0.000	0.000	0.000
59	A	98	GLY	0	0.025	0.003	15.500	0.025	0.025	0.000	0.000	0.000	0.000
60	A	99	ALA	0	-0.069	-0.008	15.814	0.025	0.025	0.000	0.000	0.000	0.000
61	A	100	VAL	0	-0.007	-0.011	16.935	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	101	VAL	0	-0.008	-0.004	16.576	0.004	0.004	0.000	0.000	0.000	0.000
63	A	102	GLY	0	0.017	0.005	18.319	0.010	0.010	0.000	0.000	0.000	0.000
64	A	103	ASP	-1	-0.820	-0.917	20.881	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	104	GLU	-1	-0.929	-0.984	21.294	0.016	0.016	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.050	-0.009	24.097	0.009	0.009	0.000	0.000	0.000	0.000
67	A	106	PRO	0	0.026	0.009	26.198	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	107	GLY	0	0.033	0.027	27.719	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	108	TYR	0	0.012	0.004	22.926	0.002	0.002	0.000	0.000	0.000	0.000
70	A	109	THR	0	0.029	0.004	20.492	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	110	PHE	0	-0.037	-0.014	20.243	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	111	ILE	0	0.003	0.002	18.067	0.002	0.002	0.000	0.000	0.000	0.000
73	A	112	GLY	0	0.078	0.047	18.218	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	113	CYS	0	-0.057	-0.039	16.071	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.011	-0.029	14.953	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	115	ASN	0	-0.020	-0.019	15.985	0.031	0.031	0.000	0.000	0.000	0.000
77	A	116	ILE	0	-0.003	-0.002	15.769	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	117	ILE	0	0.013	0.009	16.211	0.042	0.042	0.000	0.000	0.000	0.000
79	A	118	GLY	0	0.039	0.004	16.651	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	119	HIS	0	0.017	-0.010	16.804	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	120	HIS	0	-0.003	-0.008	19.262	0.021	0.021	0.000	0.000	0.000	0.000
82	A	121	ALA	0	-0.032	0.020	20.392	0.019	0.019	0.000	0.000	0.000	0.000
83	A	122	VAL	0	-0.009	-0.012	20.700	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	123	VAL	0	0.013	0.000	20.614	0.011	0.011	0.000	0.000	0.000	0.000
85	A	124	GLY	0	0.080	0.024	21.306	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	125	VAL	0	-0.007	0.019	23.671	0.010	0.010	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.981	0.984	25.781	0.030	0.030	0.000	0.000	0.000	0.000
88	A	127	CYS	0	-0.076	0.002	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	128	GLN	0	0.030	0.000	32.287	0.002	0.002	0.000	0.000	0.000	0.000
90	A	129	ASP	-1	-0.812	-0.881	35.081	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	130	LEU	0	0.021	0.000	37.852	0.002	0.002	0.000	0.000	0.000	0.000
92	A	131	LYS	1	0.830	0.898	40.433	0.031	0.031	0.000	0.000	0.000	0.000
93	A	132	TYR	0	-0.048	-0.040	32.682	0.001	0.001	0.000	0.000	0.000	0.000
94	A	133	LYS	1	0.827	0.906	37.769	0.009	0.009	0.000	0.000	0.000	0.000
95	A	134	HIS	0	0.051	0.008	33.340	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	135	GLY	0	0.000	0.002	33.560	0.002	0.002	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.834	-0.889	33.994	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.876	-0.934	29.748	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	138	CYS	0	-0.060	-0.014	29.362	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	139	PHE	0	-0.003	0.013	27.250	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.007	0.006	23.575	0.000	0.000	0.000	0.000	0.000	0.000
102	A	141	CYS	0	-0.051	-0.015	24.525	0.003	0.003	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.014	-0.004	21.980	0.003	0.003	0.000	0.000	0.000	0.000
104	A	143	GLY	0	0.079	0.053	22.674	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	144	ASN	0	-0.028	-0.032	20.444	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	145	ASN	0	-0.025	-0.026	19.523	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	146	ASN	0	-0.014	0.009	20.535	0.022	0.022	0.000	0.000	0.000	0.000
108	A	147	GLU	-1	-0.862	-0.919	20.389	-0.237	-0.237	0.000	0.000	0.000	0.000
109	A	148	ILE	0	-0.006	-0.004	20.916	0.023	0.023	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.820	0.887	21.098	0.175	0.175	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.793	-0.896	22.024	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.027	-0.028	22.923	0.013	0.013	0.000	0.000	0.000	0.000
113	A	152	CYS	0	-0.079	0.010	24.244	0.014	0.014	0.000	0.000	0.000	0.000
114	A	153	SER	0	-0.007	-0.001	24.962	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	154	ILE	0	0.008	-0.003	24.258	0.004	0.004	0.000	0.000	0.000	0.000
116	A	155	HIS	0	-0.022	-0.024	26.079	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.782	0.874	24.703	0.046	0.046	0.000	0.000	0.000	0.000
118	A	157	SER	0	-0.040	-0.024	28.752	0.002	0.002	0.000	0.000	0.000	0.000
119	A	158	SER	0	-0.070	-0.092	32.182	0.003	0.003	0.000	0.000	0.000	0.000
120	A	159	LYS	1	0.762	0.872	34.756	0.038	0.038	0.000	0.000	0.000	0.000
121	A	160	PRO	0	0.047	0.028	33.609	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	161	SER	0	-0.004	0.000	34.132	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	162	ASP	-1	-0.768	-0.872	34.645	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	163	LYS	1	0.912	0.947	27.322	0.064	0.064	0.000	0.000	0.000	0.000
125	A	164	THR	0	-0.014	-0.002	28.858	0.003	0.003	0.000	0.000	0.000	0.000
126	A	165	VAL	0	-0.049	-0.028	28.565	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	166	ILE	0	-0.002	0.007	25.915	0.002	0.002	0.000	0.000	0.000	0.000
128	A	167	GLY	0	0.065	0.050	26.890	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	168	ASP	-1	-0.775	-0.877	24.641	-0.153	-0.153	0.000	0.000	0.000	0.000
130	A	169	ASN	0	-0.044	-0.037	23.325	0.012	0.012	0.000	0.000	0.000	0.000
131	A	170	ASN	0	-0.029	-0.008	25.209	0.014	0.014	0.000	0.000	0.000	0.000
132	A	171	LEU	0	-0.015	0.001	24.856	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	172	ILE	0	0.000	-0.004	25.582	0.013	0.013	0.000	0.000	0.000	0.000
134	A	173	MET	0	0.026	0.007	25.590	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	174	GLY	0	0.073	0.038	26.197	0.003	0.003	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.036	-0.041	26.893	0.010	0.010	0.000	0.000	0.000	0.000
137	A	176	CYS	0	-0.074	-0.007	28.477	0.010	0.010	0.000	0.000	0.000	0.000
138	A	177	HIS	0	-0.038	-0.027	29.083	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	178	ILE	0	0.018	0.014	28.087	0.003	0.003	0.000	0.000	0.000	0.000
140	A	179	ALA	0	0.020	0.017	30.450	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	180	HIS	0	0.017	-0.010	32.197	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	181	ASP	-1	-0.716	-0.836	32.627	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	182	CYS	0	-0.054	0.005	32.500	0.003	0.003	0.000	0.000	0.000	0.000
144	A	183	LYS	1	0.762	0.857	32.741	0.052	0.052	0.000	0.000	0.000	0.000
145	A	184	ILE	0	0.000	0.001	30.762	0.003	0.003	0.000	0.000	0.000	0.000
146	A	185	GLY	0	0.050	0.038	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	186	ASP	-1	-0.780	-0.881	29.385	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.718	0.817	28.686	0.101	0.101	0.000	0.000	0.000	0.000
149	A	188	ASN	0	-0.018	0.018	29.842	0.010	0.010	0.000	0.000	0.000	0.000
150	A	189	ILE	0	-0.015	-0.009	29.852	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	190	PHE	0	-0.001	-0.001	30.356	0.007	0.007	0.000	0.000	0.000	0.000
152	A	191	ALA	0	0.047	0.006	30.347	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	192	ASN	0	0.017	0.006	28.866	0.002	0.002	0.000	0.000	0.000	0.000
154	A	193	ASN	0	-0.013	-0.018	31.224	0.005	0.005	0.000	0.000	0.000	0.000
155	A	194	THR	0	0.007	0.014	32.792	0.007	0.007	0.000	0.000	0.000	0.000
156	A	195	LEU	0	-0.021	-0.012	33.012	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	196	LEU	0	-0.004	0.003	32.924	0.005	0.005	0.000	0.000	0.000	0.000
158	A	197	ALA	0	0.043	0.017	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	198	GLY	0	0.053	0.009	36.469	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	199	HIS	1	0.849	0.912	36.584	0.043	0.043	0.000	0.000	0.000	0.000
161	A	200	VAL	0	-0.008	0.025	36.776	0.002	0.002	0.000	0.000	0.000	0.000
162	A	201	VAL	0	-0.018	-0.006	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.013	-0.015	34.706	0.002	0.002	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.775	-0.860	35.327	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	204	ASP	-1	-0.773	-0.856	33.919	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	205	ASN	0	-0.009	-0.020	33.459	0.003	0.003	0.000	0.000	0.000	0.000
167	A	206	THR	0	-0.063	-0.032	34.736	0.004	0.004	0.000	0.000	0.000	0.000
168	A	207	HIS	0	-0.026	-0.022	34.515	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	208	THR	0	0.012	-0.007	34.984	0.004	0.004	0.000	0.000	0.000	0.000
170	A	209	ALA	0	0.027	0.017	35.200	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	210	GLY	0	0.012	0.014	35.310	0.000	0.000	0.000	0.000	0.000	0.000
172	A	211	ALA	0	0.003	-0.013	35.702	0.005	0.005	0.000	0.000	0.000	0.000
173	A	212	SER	0	-0.026	-0.003	37.278	0.005	0.005	0.000	0.000	0.000	0.000
174	A	213	VAL	0	-0.006	-0.005	37.502	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	214	VAL	0	-0.005	0.004	38.683	0.003	0.003	0.000	0.000	0.000	0.000
176	A	215	HIS	0	-0.018	-0.024	39.919	0.001	0.001	0.000	0.000	0.000	0.000
177	A	216	GLN	0	0.016	0.008	40.501	0.000	0.000	0.000	0.000	0.000	0.000
178	A	217	PHE	0	0.029	0.003	40.688	0.002	0.002	0.000	0.000	0.000	0.000
179	A	218	CYS	0	-0.081	-0.009	42.011	0.002	0.002	0.000	0.000	0.000	0.000
180	A	219	HIS	0	-0.035	-0.021	40.823	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	220	ILE	0	-0.020	-0.013	38.716	0.002	0.002	0.000	0.000	0.000	0.000
182	A	221	GLY	0	0.054	0.027	39.555	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	222	SER	0	0.001	-0.042	38.179	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	223	PHE	0	-0.042	-0.034	37.585	0.004	0.004	0.000	0.000	0.000	0.000
185	A	224	ALA	0	0.010	0.035	39.628	0.002	0.002	0.000	0.000	0.000	0.000
186	A	225	PHE	0	-0.049	-0.034	39.476	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	226	ILE	0	0.020	0.011	39.013	0.004	0.004	0.000	0.000	0.000	0.000
188	A	227	GLY	0	0.044	0.019	39.996	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	228	GLY	0	-0.002	0.016	40.088	0.000	0.000	0.000	0.000	0.000	0.000
190	A	229	GLY	0	-0.003	-0.001	40.298	0.003	0.003	0.000	0.000	0.000	0.000
191	A	230	SER	0	-0.056	-0.037	42.024	0.004	0.004	0.000	0.000	0.000	0.000
192	A	231	VAL	0	0.021	0.014	42.280	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	232	VAL	0	0.027	0.012	42.491	0.003	0.003	0.000	0.000	0.000	0.000
194	A	233	SER	0	0.040	0.010	44.134	0.001	0.001	0.000	0.000	0.000	0.000
195	A	234	GLN	0	-0.045	-0.028	46.725	0.002	0.002	0.000	0.000	0.000	0.000
196	A	235	ASP	-1	-0.641	-0.790	45.131	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	236	VAL	0	-0.015	-0.010	43.193	0.002	0.002	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.044	0.015	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.931	0.959	41.502	0.052	0.052	0.000	0.000	0.000	0.000
200	A	239	TYR	0	-0.011	-0.001	42.819	0.001	0.001	0.000	0.000	0.000	0.000
201	A	240	MET	0	-0.044	0.013	44.420	0.001	0.001	0.000	0.000	0.000	0.000
202	A	241	MET	0	-0.041	-0.015	44.170	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	242	VAL	0	0.014	0.013	43.682	0.003	0.003	0.000	0.000	0.000	0.000
204	A	243	ALA	0	-0.012	-0.018	44.623	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	244	GLY	0	0.043	0.028	45.714	0.002	0.002	0.000	0.000	0.000	0.000
206	A	245	GLU	-1	-0.845	-0.924	47.428	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	246	ARG	1	0.898	0.927	47.141	0.031	0.031	0.000	0.000	0.000	0.000
208	A	247	ALA	0	-0.047	-0.010	45.729	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.814	-0.884	47.848	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	249	LEU	0	-0.044	-0.040	48.270	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	ARG	1	0.743	0.850	48.750	0.040	0.040	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.029	0.021	49.897	0.001	0.001	0.000	0.000	0.000	0.000
213	A	252	LEU	0	0.009	0.004	47.830	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	253	ASN	0	0.007	0.001	40.287	0.001	0.001	0.000	0.000	0.000	0.000
215	A	254	LEU	0	-0.014	-0.033	43.936	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	255	GLU	-1	-0.811	-0.892	41.525	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	256	GLY	0	0.043	0.032	39.777	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	257	LEU	0	0.003	-0.002	40.229	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	258	ARG	1	0.865	0.917	42.321	0.052	0.052	0.000	0.000	0.000	0.000
220	A	259	ARG	1	0.840	0.909	36.876	0.069	0.069	0.000	0.000	0.000	0.000
221	A	260	ASN	0	-0.024	-0.017	36.487	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	261	GLY	0	0.007	0.023	38.695	0.000	0.000	0.000	0.000	0.000	0.000
223	A	262	PHE	0	-0.021	0.005	40.781	0.002	0.002	0.000	0.000	0.000	0.000
224	A	263	THR	0	-0.007	-0.035	44.230	0.002	0.002	0.000	0.000	0.000	0.000
225	A	264	MET	0	0.007	-0.016	47.402	0.000	0.000	0.000	0.000	0.000	0.000
226	A	265	SER	0	0.017	0.008	50.443	0.001	0.001	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.748	-0.829	46.508	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	267	MET	0	0.013	0.012	46.991	0.000	0.000	0.000	0.000	0.000	0.000
229	A	268	LYS	1	0.882	0.958	49.957	0.032	0.032	0.000	0.000	0.000	0.000
230	A	269	SER	0	0.040	0.007	52.803	0.001	0.001	0.000	0.000	0.000	0.000
231	A	270	LEU	0	0.043	0.023	47.521	0.001	0.001	0.000	0.000	0.000	0.000
232	A	271	ARG	1	0.870	0.918	51.891	0.039	0.039	0.000	0.000	0.000	0.000
233	A	272	ALA	0	-0.038	-0.009	53.922	0.001	0.001	0.000	0.000	0.000	0.000
234	A	273	ALA	0	0.072	0.037	53.909	0.001	0.001	0.000	0.000	0.000	0.000
235	A	274	TYR	0	0.033	0.000	51.083	0.000	0.000	0.000	0.000	0.000	0.000
236	A	275	ARG	1	0.925	0.946	54.789	0.031	0.031	0.000	0.000	0.000	0.000
237	A	276	LYS	1	0.846	0.919	58.246	0.026	0.026	0.000	0.000	0.000	0.000
238	A	277	ILE	0	-0.007	0.014	55.489	0.001	0.001	0.000	0.000	0.000	0.000
239	A	278	PHE	0	-0.035	-0.037	52.907	0.001	0.001	0.000	0.000	0.000	0.000
240	A	279	MET	0	-0.080	-0.041	57.977	0.000	0.000	0.000	0.000	0.000	0.000
241	A	280	SER	0	0.029	0.040	60.757	0.000	0.000	0.000	0.000	0.000	0.000
242	A	281	THR	0	-0.059	-0.038	63.883	0.000	0.000	0.000	0.000	0.000	0.000
243	A	282	GLU	-1	-0.885	-0.923	66.106	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	283	THR	0	-0.025	-0.030	67.336	0.001	0.001	0.000	0.000	0.000	0.000
245	A	284	VAL	0	-0.009	-0.008	65.642	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	285	SER	0	0.032	0.015	66.394	0.000	0.000	0.000	0.000	0.000	0.000
247	A	286	LEU	0	-0.055	-0.027	65.344	0.000	0.000	0.000	0.000	0.000	0.000
248	A	287	SER	0	-0.023	-0.025	64.224	0.000	0.000	0.000	0.000	0.000	0.000
249	A	288	PHE	0	-0.001	-0.013	55.133	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.866	-0.946	59.354	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	290	GLU	-1	-0.832	-0.864	60.668	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	291	ARG	1	0.889	0.940	60.293	0.025	0.025	0.000	0.000	0.000	0.000
253	A	292	LEU	0	-0.041	-0.024	55.423	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	293	THR	0	0.020	-0.005	58.769	0.000	0.000	0.000	0.000	0.000	0.000
255	A	294	GLU	-1	-0.906	-0.953	61.191	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.033	-0.022	55.412	0.000	0.000	0.000	0.000	0.000	0.000
257	A	296	GLU	-1	-0.798	-0.854	56.955	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	297	GLN	0	-0.046	-0.021	59.240	0.001	0.001	0.000	0.000	0.000	0.000
259	A	298	ASP	-1	-0.821	-0.890	60.046	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	299	GLN	0	-0.012	-0.016	59.513	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	300	GLU	-1	-0.966	-0.963	59.138	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	301	LEU	0	-0.023	-0.023	56.530	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	302	TYR	0	-0.057	-0.047	53.799	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	303	SER	0	-0.053	-0.020	54.366	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	304	VAL	0	-0.014	0.000	50.408	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	305	PRO	0	0.047	0.008	47.376	0.000	0.000	0.000	0.000	0.000	0.000
267	A	306	ALA	0	-0.007	0.000	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	307	VAL	0	0.012	-0.004	47.708	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	308	SER	0	0.022	0.022	50.433	0.000	0.000	0.000	0.000	0.000	0.000
270	A	309	ALA	0	0.005	-0.002	45.633	0.000	0.000	0.000	0.000	0.000	0.000
271	A	310	MET	0	-0.058	-0.025	47.430	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	311	LEU	0	0.003	0.003	48.793	0.000	0.000	0.000	0.000	0.000	0.000
273	A	312	GLN	0	0.014	-0.004	48.929	0.002	0.002	0.000	0.000	0.000	0.000
274	A	313	SER	0	0.007	0.011	46.042	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	314	ILE	0	-0.059	-0.029	47.805	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	ARG	1	0.857	0.895	50.844	0.029	0.029	0.000	0.000	0.000	0.000
277	A	316	ASP	-1	-0.814	-0.898	46.971	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	317	SER	0	-0.068	-0.059	47.459	0.000	0.000	0.000	0.000	0.000	0.000
279	A	318	PHE	0	-0.075	-0.042	49.173	0.000	0.000	0.000	0.000	0.000	0.000
280	A	319	THR	0	-0.022	-0.008	48.915	0.001	0.001	0.000	0.000	0.000	0.000
281	A	320	GLU	-1	-0.904	-0.962	50.017	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	321	SER	0	-0.032	-0.024	47.461	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	322	ARG	1	0.785	0.922	45.067	0.038	0.038	0.000	0.000	0.000	0.000
284	A	323	ARG	1	0.878	0.931	45.365	0.037	0.037	0.000	0.000	0.000	0.000
285	A	324	GLY	0	0.059	0.048	49.254	0.001	0.001	0.000	0.000	0.000	0.000
286	A	325	ILE	0	-0.015	0.002	49.333	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	326	CYS	0	-0.049	-0.022	47.309	0.001	0.001	0.000	0.000	0.000	0.000
288	A	327	LYS	1	0.902	0.955	50.279	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:LEU)