FMO DATABASE

FMODB ID: 2N7RR

Calculation Name: 2CW5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CW5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLF5

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	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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2632960.618775
FMO2-HF: Nuclear repulsion	2547698.430828
FMO2-HF: Total energy	-85262.187947
FMO2-MP2: Total energy	-85518.048733

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:1:MET)

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

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.
-6.028	0.766	9.777	-4.285	-12.288	-0.037

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.024

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	3	PRO	0	-0.037	-0.008	3.877	-0.662	1.631	-0.007	-1.009	-1.277	0.003
4	A	4	VAL	0	0.046	0.018	5.794	0.020	0.020	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.006	0.002	8.809	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.006	-0.010	12.302	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.021	0.011	14.758	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.022	-0.004	18.509	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.760	-0.875	21.380	0.176	0.176	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.018	-0.006	22.049	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.052	0.038	24.296	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.048	-0.060	20.148	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.966	-0.974	22.677	0.084	0.084	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.865	-0.905	23.749	0.117	0.117	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.049	0.004	22.410	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.007	0.001	18.577	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.011	-0.013	18.052	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	0.000	17.040	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.009	0.006	16.323	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	0.002	13.523	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.842	0.890	12.413	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.004	0.010	11.561	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.019	0.009	11.247	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.033	-0.023	8.414	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.009	0.001	6.840	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.889	-0.900	8.572	-0.324	-0.324	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.775	0.856	4.038	0.271	0.437	0.000	-0.026	-0.140	0.000
28	A	28	ALA	0	-0.061	0.004	5.776	0.106	0.106	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.029	-0.038	2.422	-0.433	0.236	0.542	-0.228	-0.983	0.001
30	A	30	GLY	0	0.069	0.017	2.605	-3.552	-2.379	1.194	-0.808	-1.559	-0.009
31	A	31	PRO	0	-0.009	-0.001	3.098	0.744	2.024	2.881	-0.984	-3.177	-0.004
32	A	32	ALA	0	-0.001	0.008	3.776	-0.384	-2.143	0.077	2.008	-0.326	0.000
33	A	33	VAL	0	0.002	-0.005	6.843	0.129	0.129	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.013	-0.002	9.693	-0.181	-0.181	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.779	-0.854	12.566	0.358	0.358	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.036	-0.014	15.631	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.017	-0.015	17.766	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	HIS	1	0.804	0.870	17.063	-0.280	-0.280	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.021	0.020	22.266	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.016	0.012	23.401	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.013	-0.003	26.727	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.044	0.014	29.138	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.052	-0.050	28.233	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.844	-0.902	29.679	0.144	0.144	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.007	-0.017	26.404	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.817	0.901	27.445	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.910	0.965	26.173	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.002	-0.006	23.956	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.025	0.014	23.759	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.016	-0.005	24.299	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.008	0.007	22.631	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.049	-0.023	18.388	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.040	-0.017	20.460	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.940	-0.988	22.639	0.187	0.187	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.010	-0.008	17.861	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.008	0.003	16.057	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.024	-0.011	17.036	0.029	0.029	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.028	-0.011	17.406	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.054	-0.006	12.755	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.001	0.000	9.205	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.833	-0.935	11.171	0.554	0.554	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.031	-0.018	8.573	0.101	0.101	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.068	-0.025	8.027	0.353	0.353	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.027	0.014	7.031	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.012	-0.016	9.622	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.006	0.008	12.699	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.003	-0.007	14.454	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.023	-0.024	17.932	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.020	0.024	20.576	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.777	-0.891	24.162	0.196	0.196	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.071	0.025	26.027	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.037	0.010	28.730	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.022	0.017	28.184	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.018	-0.004	29.429	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.060	-0.042	30.582	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.008	-0.009	30.176	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.866	0.904	24.086	-0.192	-0.192	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.850	0.935	24.162	-0.218	-0.218	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.013	0.028	20.358	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.003	-0.012	19.414	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.033	0.019	14.205	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.008	-0.009	15.639	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.007	-0.008	11.808	0.087	0.087	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.054	0.021	14.281	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.787	0.912	13.686	-0.309	-0.309	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.009	-0.010	12.112	0.105	0.105	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.004	-0.001	10.078	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.046	-0.040	12.194	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.018	0.017	12.262	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.043	0.008	15.193	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.055	-0.018	18.709	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.777	-0.870	22.383	0.251	0.251	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.007	-0.022	24.112	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.054	0.031	25.482	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.001	0.027	21.132	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.029	0.003	17.342	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.016	-0.024	22.070	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.028	0.003	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.036	0.026	19.497	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.007	-0.018	18.516	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.053	-0.010	22.312	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.042	-0.013	21.634	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.803	-0.878	16.843	0.538	0.538	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.004	0.005	20.031	0.022	0.022	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.023	-0.006	18.740	0.022	0.022	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.924	0.958	15.403	-0.547	-0.547	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.772	0.856	15.159	-0.462	-0.462	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.018	0.013	18.097	0.044	0.044	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.030	0.014	15.738	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.039	-0.008	19.063	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.030	-0.030	15.870	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.904	-0.964	19.384	0.131	0.131	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.063	-0.018	20.480	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.019	0.010	19.638	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	134	GLY	0	0.039	0.013	24.352	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	135	ARG	1	0.878	0.911	21.166	-0.157	-0.157	0.000	0.000	0.000	0.000
117	A	136	ASP	-1	-0.953	-0.967	19.156	0.166	0.166	0.000	0.000	0.000	0.000
118	A	137	VAL	0	0.069	0.034	17.929	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	PHE	0	-0.039	-0.016	16.363	0.031	0.031	0.000	0.000	0.000	0.000
120	A	139	ALA	0	0.021	0.010	13.393	0.076	0.076	0.000	0.000	0.000	0.000
121	A	140	PRO	0	0.035	0.011	11.704	0.094	0.094	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.055	0.038	11.365	0.035	0.035	0.000	0.000	0.000	0.000
123	A	142	ALA	0	-0.002	-0.003	10.371	0.141	0.141	0.000	0.000	0.000	0.000
124	A	143	ALA	0	0.007	-0.002	7.331	0.387	0.387	0.000	0.000	0.000	0.000
125	A	144	HIS	0	-0.028	-0.030	6.684	0.097	0.097	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.016	-0.007	7.306	0.099	0.099	0.000	0.000	0.000	0.000
127	A	146	ALA	0	-0.027	0.002	4.475	0.473	0.763	0.006	-0.090	-0.207	0.000
128	A	147	LEU	0	-0.043	-0.035	2.307	-1.529	0.422	5.070	-2.843	-4.179	-0.026
129	A	148	GLY	0	-0.032	-0.004	3.523	-1.924	-1.239	0.015	-0.300	-0.400	-0.002
130	A	149	LEU	0	-0.042	-0.007	4.580	-0.763	-0.717	-0.001	-0.005	-0.040	0.000
131	A	150	PRO	0	0.023	0.002	7.881	0.214	0.214	0.000	0.000	0.000	0.000
132	A	151	PRO	0	0.041	0.041	10.820	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	152	GLU	-1	-0.829	-0.910	12.784	0.352	0.352	0.000	0.000	0.000	0.000
134	A	153	GLY	0	-0.068	-0.026	14.145	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	154	LEU	0	-0.062	-0.028	12.249	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	155	GLY	0	0.062	0.032	15.953	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	156	PRO	0	-0.026	0.006	19.309	0.020	0.020	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.800	-0.889	19.774	0.353	0.353	0.000	0.000	0.000	0.000
139	A	158	VAL	0	-0.081	-0.046	21.188	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	159	PRO	0	0.012	-0.002	22.922	0.020	0.020	0.000	0.000	0.000	0.000
141	A	160	VAL	0	0.071	0.037	21.295	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	161	GLU	-1	-0.940	-0.980	24.006	0.197	0.197	0.000	0.000	0.000	0.000
143	A	162	THR	0	-0.086	-0.048	26.053	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	163	LEU	0	-0.059	-0.008	21.352	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	164	ALA	0	0.027	0.011	25.586	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	165	ARG	1	0.890	0.936	25.299	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	166	LEU	0	-0.008	-0.007	28.241	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	167	PRO	0	-0.025	0.005	30.596	0.003	0.003	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.011	-0.024	29.968	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	169	ALA	0	0.019	0.004	31.964	0.007	0.007	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.028	0.005	28.572	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	171	THR	0	0.033	0.014	32.842	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	GLU	-1	-0.768	-0.851	35.548	0.116	0.116	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.035	0.016	37.983	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	174	PRO	0	-0.082	-0.061	40.858	0.000	0.000	0.000	0.000	0.000	0.000
156	A	175	GLU	-1	-0.858	-0.939	42.811	0.080	0.080	0.000	0.000	0.000	0.000
157	A	176	GLY	0	0.016	-0.001	39.304	0.005	0.005	0.000	0.000	0.000	0.000
158	A	177	GLU	-1	-0.862	-0.919	36.830	0.115	0.115	0.000	0.000	0.000	0.000
159	A	178	VAL	0	-0.013	0.002	37.074	0.005	0.005	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.009	0.004	29.810	0.001	0.001	0.000	0.000	0.000	0.000
161	A	180	THR	0	0.043	0.007	29.969	0.004	0.004	0.000	0.000	0.000	0.000
162	A	181	PHE	0	0.014	0.019	32.813	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	182	ASP	-1	-0.780	-0.870	30.737	0.119	0.119	0.000	0.000	0.000	0.000
164	A	183	ARG	1	0.917	0.932	29.125	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	184	PHE	0	-0.038	-0.020	32.115	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.024	0.024	35.278	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	186	ASN	0	-0.033	-0.028	34.002	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	187	ALA	0	-0.009	-0.025	35.218	0.006	0.006	0.000	0.000	0.000	0.000
169	A	188	ILE	0	0.004	0.019	30.786	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	189	THR	0	-0.024	-0.034	34.084	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	190	THR	0	0.015	0.005	33.471	0.005	0.005	0.000	0.000	0.000	0.000
172	A	191	LEU	0	0.008	0.012	34.739	0.003	0.003	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.046	0.023	31.122	0.002	0.002	0.000	0.000	0.000	0.000
174	A	193	ARG	1	0.762	0.844	33.857	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	194	ALA	0	0.061	0.023	37.568	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	195	PRO	0	-0.038	-0.009	39.285	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	196	VAL	0	0.067	0.016	40.927	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	197	GLY	0	-0.060	-0.016	43.420	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	198	GLY	0	-0.008	0.005	45.633	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	199	PHE	0	-0.038	-0.044	46.769	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	200	VAL	0	0.038	0.021	42.256	0.002	0.002	0.000	0.000	0.000	0.000
182	A	201	GLU	-1	-0.962	-0.975	45.446	0.060	0.060	0.000	0.000	0.000	0.000
183	A	202	VAL	0	0.051	0.017	43.083	0.004	0.004	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.033	0.010	45.922	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	204	GLY	0	-0.022	-0.001	48.246	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	205	ARG	1	0.931	0.969	49.177	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	206	ARG	1	0.941	0.973	48.758	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	207	VAL	0	0.012	0.017	43.983	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	208	PRO	0	-0.024	-0.009	46.308	0.001	0.001	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.036	0.034	41.261	0.002	0.002	0.000	0.000	0.000	0.000
191	A	210	ARG	1	0.853	0.915	42.088	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	211	ARG	1	0.964	0.977	38.956	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	212	THR	0	0.009	0.012	38.043	0.005	0.005	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.038	0.015	35.526	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	214	GLY	0	0.042	0.016	40.317	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	215	GLU	-1	-0.919	-0.967	42.295	0.057	0.057	0.000	0.000	0.000	0.000
197	A	216	VAL	0	-0.041	-0.022	44.334	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	217	PRO	0	0.029	0.005	46.442	0.000	0.000	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.904	-0.967	46.005	0.048	0.048	0.000	0.000	0.000	0.000
200	A	219	GLY	0	0.003	0.000	45.962	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	220	ALA	0	-0.052	-0.020	47.251	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	PRO	0	-0.008	-0.019	44.797	0.002	0.002	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.042	-0.016	41.299	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	223	ALA	0	0.030	0.020	40.347	0.003	0.003	0.000	0.000	0.000	0.000
205	A	224	TYR	0	-0.051	-0.036	34.206	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.019	-0.006	33.059	0.003	0.003	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.042	0.016	32.048	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	227	SER	0	-0.051	-0.028	27.230	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	ALA	0	0.036	0.023	26.399	0.007	0.007	0.000	0.000	0.000	0.000
210	A	229	GLY	0	-0.022	-0.007	27.510	0.007	0.007	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.009	-0.001	29.638	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.045	-0.009	32.490	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	232	GLU	-1	-0.827	-0.896	31.754	0.125	0.125	0.000	0.000	0.000	0.000
214	A	233	VAL	0	-0.021	-0.019	36.279	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	234	ALA	0	0.029	0.013	38.151	0.003	0.003	0.000	0.000	0.000	0.000
216	A	235	VAL	0	0.015	0.022	40.093	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	236	ASN	0	0.006	0.020	41.801	0.003	0.003	0.000	0.000	0.000	0.000
218	A	237	ARG	1	0.913	0.954	41.185	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.029	0.013	41.800	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	239	SER	0	0.051	0.035	40.164	0.005	0.005	0.000	0.000	0.000	0.000
221	A	240	ALA	0	0.018	0.009	40.011	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	241	ARG	1	0.951	0.980	35.459	-0.102	-0.102	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.957	-0.977	40.877	0.061	0.061	0.000	0.000	0.000	0.000
224	A	243	ALA	0	-0.011	-0.001	43.508	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.073	-0.045	43.764	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	245	GLY	0	-0.004	0.017	45.186	0.000	0.000	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.074	-0.037	40.922	0.001	0.001	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.944	0.955	40.620	-0.075	-0.075	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.871	-0.950	35.091	0.110	0.110	0.000	0.000	0.000	0.000
230	A	249	GLY	0	-0.024	-0.006	37.972	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	250	MET	0	-0.122	-0.043	39.316	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	251	PRO	0	0.044	0.016	41.403	0.003	0.003	0.000	0.000	0.000	0.000
233	A	252	VAL	0	-0.025	-0.011	40.582	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	253	ARG	1	0.998	1.007	43.149	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	254	LEU	0	-0.048	-0.012	41.055	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	255	LEU	0	-0.036	-0.030	44.988	-0.003	-0.003	0.000	0.000	0.000	0.000

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