FMO DATABASE

FMODB ID: 521LZ

Calculation Name: 3RR2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RR2

Chain ID: A

ChEMBL ID:

UniProt ID: B2HL85

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	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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3870784.639256
FMO2-HF: Nuclear repulsion	3760736.074125
FMO2-HF: Total energy	-110048.56513
FMO2-MP2: Total energy	-110369.790856

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-3.187	-1.336	0.004	-1.021	-0.835	0.001

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.013

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	2	THR	0	-0.014	-0.018	3.395	-2.731	-0.880	0.004	-1.021	-0.835	0.001
4	A	3	ILE	0	-0.019	-0.013	6.146	0.521	0.521	0.000	0.000	0.000	0.000
5	A	4	ALA	0	-0.003	0.018	8.507	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.898	-0.962	10.059	-0.484	-0.484	0.000	0.000	0.000	0.000
7	A	6	ASN	0	0.012	0.019	12.649	0.087	0.087	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.062	0.021	15.390	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.011	-0.027	17.822	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.015	-0.003	11.647	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.031	-0.011	12.952	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.053	-0.006	15.922	0.032	0.032	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.044	-0.019	17.649	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.019	-0.018	16.700	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.048	-0.027	17.734	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.028	0.022	20.737	0.006	0.006	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.019	-0.003	21.841	0.020	0.020	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.032	-0.013	24.498	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.828	0.884	27.191	0.117	0.117	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.035	-0.015	30.287	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.823	0.888	32.253	0.111	0.111	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.866	0.914	35.819	0.086	0.086	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.012	-0.001	37.067	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	THR	0	0.018	0.011	37.198	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.817	-0.881	40.209	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.004	-0.005	42.003	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.018	0.007	40.155	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.019	0.008	40.890	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.002	0.021	37.977	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.798	-0.861	31.787	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.028	0.012	34.061	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.038	-0.029	28.353	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.024	0.012	29.792	0.003	0.003	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.814	0.904	21.389	0.207	0.207	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.006	0.004	25.102	0.012	0.012	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.718	-0.824	24.450	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.027	-0.005	25.757	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.004	-0.021	21.637	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.051	-0.020	21.538	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.029	0.019	19.529	0.016	0.016	0.000	0.000	0.000	0.000
41	A	40	ALA	0	-0.041	-0.017	22.301	0.011	0.011	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.004	0.005	25.360	0.017	0.017	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.056	-0.040	26.776	0.016	0.016	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.044	0.014	26.297	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.894	0.947	26.713	0.099	0.099	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.737	-0.870	23.315	-0.179	-0.179	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.744	0.805	20.682	0.207	0.207	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.053	-0.024	24.015	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.041	0.014	27.082	0.006	0.006	0.000	0.000	0.000	0.000
50	A	49	VAL	0	0.017	0.001	20.372	0.006	0.006	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.005	0.012	23.414	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.045	-0.012	24.333	0.010	0.010	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.000	0.011	24.184	0.008	0.008	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.756	-0.855	20.407	-0.180	-0.180	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.009	0.005	23.218	0.008	0.008	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.030	0.014	25.962	0.009	0.009	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.793	-0.882	22.132	-0.136	-0.136	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.738	0.862	20.457	0.144	0.144	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.037	-0.011	25.142	0.008	0.008	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.011	0.006	28.123	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.057	-0.028	29.639	0.004	0.004	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.058	-0.013	27.437	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.885	0.928	28.143	0.049	0.049	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.011	-0.021	27.138	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.826	-0.891	28.657	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.034	0.034	30.874	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.063	-0.027	31.923	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.031	0.023	29.298	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.040	-0.020	32.825	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.841	-0.949	33.592	-0.081	-0.081	0.000	0.000	0.000	0.000
71	A	70	PRO	0	-0.029	0.013	36.380	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.017	-0.023	35.570	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	SER	0	0.035	0.005	38.005	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.005	-0.012	36.578	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.031	0.012	31.283	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.001	0.001	31.068	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.068	0.047	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	ILE	0	0.015	-0.001	29.243	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.012	0.015	27.025	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.031	0.008	26.702	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.000	0.019	28.321	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.034	-0.005	22.741	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.017	-0.008	22.807	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.036	-0.032	24.143	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.000	0.011	26.164	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	ALA	0	-0.081	-0.041	20.711	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.756	0.835	19.395	0.180	0.180	0.000	0.000	0.000	0.000
88	A	87	GLY	0	-0.007	0.022	23.175	0.009	0.009	0.000	0.000	0.000	0.000
89	A	88	TYR	0	-0.056	-0.046	24.208	0.012	0.012	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.885	0.923	28.897	0.061	0.061	0.000	0.000	0.000	0.000
91	A	90	CYS	0	-0.004	0.000	31.028	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.010	-0.006	33.093	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.034	0.017	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.033	-0.020	37.534	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	MET	0	0.001	0.001	37.777	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	PRO	0	-0.027	0.023	42.145	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.924	-0.978	44.260	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.034	0.002	46.281	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.064	-0.005	38.271	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	SER	0	0.024	-0.008	40.660	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	ILE	0	0.036	0.009	41.174	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.811	-0.898	38.427	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	102	ARG	1	0.786	0.852	35.168	0.086	0.086	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.857	0.919	36.558	0.056	0.056	0.000	0.000	0.000	0.000
105	A	104	MET	0	-0.023	-0.011	37.670	0.000	0.000	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.025	0.023	30.549	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	LEU	0	0.005	0.004	32.730	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.939	0.957	33.461	0.062	0.062	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.041	-0.008	32.317	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	TYR	0	-0.023	-0.013	25.986	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.009	0.016	30.047	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.043	-0.009	32.684	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.893	-0.926	34.191	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	113	LEU	0	-0.054	-0.035	36.689	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.002	0.000	40.037	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.034	-0.021	42.368	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.042	-0.030	45.053	0.003	0.003	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.109	0.067	47.613	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	GLY	0	-0.097	-0.119	47.245	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.073	0.009	47.696	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.841	-0.924	44.697	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	121	GLY	0	-0.031	-0.015	42.094	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	122	MET	0	-0.031	0.097	42.913	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.084	0.010	45.065	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.000	-0.024	47.482	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.012	0.009	42.428	0.001	0.001	0.000	0.000	0.000	0.000
127	A	126	ILE	0	0.054	0.018	42.009	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.001	0.010	43.799	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.922	0.966	44.833	0.045	0.045	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.004	-0.002	40.479	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.840	-0.936	42.443	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.897	-0.945	44.023	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.052	-0.036	42.181	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	ALA	0	0.011	0.002	40.971	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.826	0.921	42.139	0.037	0.037	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.112	-0.052	44.727	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.883	-0.951	40.584	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.916	-0.944	40.429	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.824	0.909	34.916	0.048	0.048	0.000	0.000	0.000	0.000
140	A	139	TYR	0	-0.061	-0.023	35.579	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.038	0.013	31.134	0.002	0.002	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.018	-0.013	34.274	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	PRO	0	-0.042	-0.016	30.478	0.001	0.001	0.000	0.000	0.000	0.000
144	A	143	GLN	0	0.024	0.008	32.507	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	GLN	0	-0.058	-0.056	29.657	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	145	PHE	0	0.009	-0.001	26.410	0.005	0.005	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.826	-0.881	28.863	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	147	ASN	0	0.015	-0.001	31.874	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.050	0.012	34.075	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.017	0.008	35.643	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ASN	0	-0.062	-0.027	30.333	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	PRO	0	0.031	0.032	28.247	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.016	0.001	29.178	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.043	0.004	23.098	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	HIS	0	-0.003	-0.022	23.655	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.023	0.005	24.427	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.054	0.030	22.826	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.017	0.000	18.772	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.041	-0.034	21.241	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.022	0.007	23.599	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.800	-0.875	20.076	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.805	-0.862	18.615	-0.259	-0.259	0.000	0.000	0.000	0.000
163	A	162	VAL	0	0.027	0.024	20.792	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	TRP	0	-0.006	0.008	22.853	0.005	0.005	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.970	0.982	16.025	0.247	0.247	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.892	-0.945	19.384	-0.240	-0.240	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.091	-0.061	21.473	0.011	0.011	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.885	-0.932	23.069	-0.088	-0.088	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.014	0.005	23.991	0.013	0.013	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.780	0.870	26.115	0.104	0.104	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.015	0.007	28.407	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.798	-0.880	30.237	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	172	ILE	0	-0.006	0.000	33.841	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.014	0.000	28.473	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.025	0.011	33.011	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.000	-0.009	31.336	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.021	0.023	34.012	0.006	0.006	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.021	0.013	35.401	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.035	-0.008	35.335	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.015	-0.017	33.943	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.074	0.040	36.071	0.003	0.003	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.003	0.022	32.498	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	THR	0	0.007	-0.004	28.718	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ILE	0	0.030	0.018	30.976	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.003	-0.017	33.407	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.043	0.019	30.416	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.029	-0.028	27.500	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.009	0.012	29.714	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.028	-0.026	31.603	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.055	-0.023	25.670	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.003	-0.009	27.154	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.828	0.920	29.895	0.060	0.060	0.000	0.000	0.000	0.000
193	A	192	GLN	0	-0.031	-0.014	29.271	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.800	0.873	23.658	0.092	0.092	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.828	0.904	30.857	0.071	0.071	0.000	0.000	0.000	0.000
196	A	195	PRO	0	0.011	0.013	32.953	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.020	-0.007	35.887	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.015	0.003	33.437	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	GLN	0	-0.004	0.003	35.534	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.010	-0.018	31.569	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	200	VAL	0	0.033	0.017	36.460	0.004	0.004	0.000	0.000	0.000	0.000
202	A	201	ALA	0	0.004	0.003	36.919	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.000	-0.002	37.781	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.793	-0.899	39.503	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	204	PRO	0	-0.011	0.009	40.927	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.032	0.014	43.558	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.019	-0.002	47.132	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	SER	0	-0.015	-0.021	49.606	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	PRO	0	-0.019	0.011	49.870	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	VAL	0	0.026	-0.020	50.133	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.048	0.040	48.935	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	SER	0	-0.005	-0.031	52.601	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.021	-0.023	54.170	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.061	0.034	50.156	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	GLN	0	0.070	0.052	45.751	0.002	0.002	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.926	0.978	48.950	0.036	0.036	0.000	0.000	0.000	0.000
217	A	216	GLY	0	-0.040	-0.026	51.668	0.001	0.001	0.000	0.000	0.000	0.000
218	A	217	PRO	0	-0.013	-0.021	48.613	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	HIS	1	0.774	0.888	46.654	0.050	0.050	0.000	0.000	0.000	0.000
220	A	219	PRO	0	0.050	0.027	46.927	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.002	0.002	42.820	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.008	-0.006	44.866	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.029	0.015	42.274	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.041	-0.026	40.816	0.002	0.002	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.018	-0.003	42.328	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.021	0.021	44.220	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	GLY	0	-0.011	-0.009	46.743	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	PHE	0	-0.007	-0.020	49.860	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.012	0.002	50.618	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	PRO	0	-0.007	0.017	45.577	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.036	0.014	43.659	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.019	-0.010	44.775	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.047	-0.019	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.876	-0.935	40.025	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.030	-0.036	38.822	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.035	0.024	40.368	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.068	-0.033	35.459	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.043	-0.015	37.543	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.786	-0.881	38.943	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.829	-0.882	41.183	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	240	VAL	0	-0.001	0.000	41.281	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	241	ILE	0	0.029	0.022	41.730	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	THR	0	0.001	-0.012	42.946	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.067	-0.038	42.435	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	GLY	0	0.018	0.023	45.215	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	245	ASN	0	0.004	-0.031	44.769	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.816	-0.901	45.549	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	247	ASH	0	-0.026	-0.015	45.741	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.006	0.014	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.022	-0.019	41.714	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.824	-0.901	42.871	-0.062	-0.062	0.000	0.000	0.000	0.000
252	A	251	LEU	0	0.033	0.020	40.045	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.023	-0.005	38.370	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.816	0.892	38.706	0.057	0.057	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.776	0.836	40.455	0.063	0.063	0.000	0.000	0.000	0.000
256	A	255	MET	0	0.007	0.021	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.010	0.021	35.922	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.025	-0.024	36.902	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.848	-0.891	38.765	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.773	-0.865	33.518	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	260	GLY	0	-0.019	0.006	32.884	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	261	LEU	0	-0.043	-0.018	29.242	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.003	0.001	32.385	0.008	0.008	0.000	0.000	0.000	0.000
264	A	263	VAL	0	-0.009	-0.009	31.460	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.028	0.024	33.906	0.007	0.007	0.000	0.000	0.000	0.000
266	A	265	ILE	0	-0.028	-0.024	36.139	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	SER	0	-0.016	-0.027	35.482	0.005	0.005	0.000	0.000	0.000	0.000
268	A	267	SER	0	-0.002	-0.029	33.362	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	268	GLY	0	0.007	0.020	35.393	0.001	0.001	0.000	0.000	0.000	0.000
270	A	269	ALA	0	-0.021	-0.029	38.732	0.003	0.003	0.000	0.000	0.000	0.000
271	A	270	ALA	0	0.001	0.003	35.430	0.003	0.003	0.000	0.000	0.000	0.000
272	A	271	VAL	0	0.054	0.017	35.437	0.001	0.001	0.000	0.000	0.000	0.000
273	A	272	TRP	0	-0.025	-0.025	37.790	0.003	0.003	0.000	0.000	0.000	0.000
274	A	273	ALA	0	0.001	-0.003	39.423	0.003	0.003	0.000	0.000	0.000	0.000
275	A	274	ALA	0	0.014	0.006	36.602	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	ARG	1	0.866	0.936	38.547	0.063	0.063	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.863	-0.921	40.878	-0.050	-0.050	0.000	0.000	0.000	0.000
278	A	277	LEU	0	0.019	0.009	39.030	0.002	0.002	0.000	0.000	0.000	0.000
279	A	278	ALA	0	-0.016	-0.011	39.054	0.002	0.002	0.000	0.000	0.000	0.000
280	A	279	HIS	0	-0.063	-0.031	40.820	0.003	0.003	0.000	0.000	0.000	0.000
281	A	280	ARG	1	0.703	0.832	44.073	0.054	0.054	0.000	0.000	0.000	0.000
282	A	281	PRO	0	0.025	0.003	44.506	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	GLU	-1	-0.910	-0.958	44.393	-0.046	-0.046	0.000	0.000	0.000	0.000
284	A	283	ASN	0	-0.047	-0.042	40.479	0.000	0.000	0.000	0.000	0.000	0.000
285	A	284	ALA	0	0.013	0.012	40.202	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	285	GLY	0	-0.040	-0.032	38.455	0.001	0.001	0.000	0.000	0.000	0.000
287	A	286	LYS	1	0.829	0.935	36.292	0.053	0.053	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.030	-0.009	28.585	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.004	-0.005	33.154	0.000	0.000	0.000	0.000	0.000	0.000
290	A	289	VAL	0	0.002	0.004	27.934	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	290	VAL	0	-0.008	-0.006	31.037	0.005	0.005	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.012	-0.010	28.688	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	292	LEU	0	-0.017	-0.001	29.675	0.010	0.010	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.032	-0.024	29.508	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	294	ASP	-1	-0.779	-0.866	29.906	-0.107	-0.107	0.000	0.000	0.000	0.000
296	A	295	PHE	0	0.087	0.051	30.160	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	296	GLY	0	-0.017	-0.008	32.131	0.007	0.007	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.799	-0.889	35.240	-0.090	-0.090	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.933	0.969	37.920	0.070	0.070	0.000	0.000	0.000	0.000
300	A	299	TYR	0	-0.019	0.015	35.319	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)