FMO DATABASE

FMODB ID: N638Q

Calculation Name: 3NTL-B-Xray547

Preferred Name:

Target Type:

Ligand Name: inositol hexakisphosphate | phosphate ion | calcium ion

Ligand 3-letter code: IHP | PO4 | CA

Ligand of Interest (LOI):

PDB ID: 3NTL

Chain ID: B

ChEMBL ID:

UniProt ID: Q6EV19

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	384
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6691334.040873
FMO2-HF: Nuclear repulsion	6538077.852433
FMO2-HF: Total energy	-153256.18844
FMO2-MP2: Total energy	-153698.600127

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(B:3:GLU)

Summations of interaction energy for fragment #1(B:3: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.
-44.96	-38.81	7.331	-6.891	-6.591	0.011

Interaction energy analysis for fragmet #1(B:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.126 / q_NPA : -0.063

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	B	5	TYR	0	-0.093	-0.075	3.270	-5.912	-3.500	0.009	-1.443	-0.978	-0.004
4	B	6	GLN	0	0.028	0.024	1.992	-1.966	-0.417	7.130	-4.059	-4.621	0.028
321	B	325	ASP	-1	-0.902	-0.950	2.956	-43.961	-41.838	0.193	-1.385	-0.931	-0.013
322	B	326	LYS	1	0.939	0.977	5.029	8.914	8.980	-0.001	-0.004	-0.061	0.000
5	B	7	LEU	0	-0.028	-0.013	5.937	-2.822	-2.822	0.000	0.000	0.000	0.000
6	B	8	GLU	-1	-0.886	-0.943	8.909	-0.589	-0.589	0.000	0.000	0.000	0.000
7	B	9	GLN	0	-0.034	-0.019	11.031	-0.092	-0.092	0.000	0.000	0.000	0.000
8	B	10	VAL	0	-0.013	-0.005	14.529	0.022	0.022	0.000	0.000	0.000	0.000
9	B	11	LEU	0	-0.034	-0.006	17.090	-0.085	-0.085	0.000	0.000	0.000	0.000
10	B	12	ILE	0	0.002	0.003	19.193	0.008	0.008	0.000	0.000	0.000	0.000
11	B	13	MET	0	-0.009	0.000	22.206	-0.083	-0.083	0.000	0.000	0.000	0.000
12	B	14	SER	0	0.024	-0.002	25.863	0.070	0.070	0.000	0.000	0.000	0.000
13	B	15	ARG	1	0.768	0.882	27.756	-0.634	-0.634	0.000	0.000	0.000	0.000
14	B	16	ALA	0	0.014	-0.005	30.452	0.068	0.068	0.000	0.000	0.000	0.000
15	B	17	ASN	0	-0.004	-0.005	29.414	-0.055	-0.055	0.000	0.000	0.000	0.000
16	B	18	LEU	0	-0.003	-0.009	32.713	-0.058	-0.058	0.000	0.000	0.000	0.000
17	B	19	ARG	1	0.852	0.910	35.998	-0.454	-0.454	0.000	0.000	0.000	0.000
18	B	20	ALA	0	0.066	0.056	39.250	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	21	PRO	0	-0.018	-0.010	42.924	-0.020	-0.020	0.000	0.000	0.000	0.000
20	B	22	LEU	0	-0.025	-0.018	45.028	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	23	ALA	0	-0.004	0.002	47.948	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	24	ASN	0	0.052	0.035	50.960	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	25	ASN	0	0.032	0.015	53.797	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	26	GLY	0	-0.001	-0.001	57.060	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	27	SER	0	-0.059	-0.028	51.543	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	VAL	0	0.024	-0.011	50.579	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	29	LEU	0	-0.001	0.011	47.273	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	30	GLU	-1	-0.791	-0.871	51.828	0.232	0.232	0.000	0.000	0.000	0.000
29	B	31	GLN	0	0.004	-0.018	55.182	-0.017	-0.017	0.000	0.000	0.000	0.000
30	B	32	SER	0	-0.028	-0.008	53.720	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	33	THR	0	-0.072	-0.064	54.481	0.001	0.001	0.000	0.000	0.000	0.000
32	B	34	PRO	0	-0.022	0.007	57.251	0.000	0.000	0.000	0.000	0.000	0.000
33	B	35	LYS	1	0.807	0.909	55.079	-0.291	-0.291	0.000	0.000	0.000	0.000
34	B	36	GLN	0	0.014	0.007	55.777	0.011	0.011	0.000	0.000	0.000	0.000
35	B	37	TRP	0	-0.004	-0.015	48.034	0.016	0.016	0.000	0.000	0.000	0.000
36	B	38	PRO	0	-0.018	-0.006	48.751	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	39	GLU	-1	-0.916	-0.955	49.161	0.377	0.377	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.038	-0.030	40.804	0.032	0.032	0.000	0.000	0.000	0.000
39	B	41	GLU	-1	-0.810	-0.877	40.612	0.627	0.627	0.000	0.000	0.000	0.000
40	B	42	VAL	0	-0.017	-0.003	41.506	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	43	PRO	0	0.015	-0.001	44.802	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	44	GLY	0	0.041	0.019	44.651	0.017	0.017	0.000	0.000	0.000	0.000
43	B	45	GLY	0	-0.063	-0.033	42.465	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	46	GLN	0	-0.017	-0.018	40.780	0.023	0.023	0.000	0.000	0.000	0.000
45	B	47	LEU	0	-0.063	-0.034	33.755	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	48	THR	0	-0.023	-0.024	37.560	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	49	THR	0	-0.012	-0.040	36.248	0.050	0.050	0.000	0.000	0.000	0.000
48	B	50	LYS	1	0.789	0.889	34.576	-0.738	-0.738	0.000	0.000	0.000	0.000
49	B	51	GLY	0	0.021	0.014	33.246	0.062	0.062	0.000	0.000	0.000	0.000
50	B	52	GLY	0	0.025	-0.016	31.646	0.053	0.053	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.015	-0.011	30.244	0.087	0.087	0.000	0.000	0.000	0.000
52	B	54	LEU	0	-0.011	0.008	28.929	0.111	0.111	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.744	-0.864	26.885	1.224	1.224	0.000	0.000	0.000	0.000
54	B	56	VAL	0	-0.010	0.009	25.608	0.125	0.125	0.000	0.000	0.000	0.000
55	B	57	TYR	0	0.011	-0.007	24.431	0.191	0.191	0.000	0.000	0.000	0.000
56	B	58	MET	0	-0.029	-0.001	21.480	0.163	0.163	0.000	0.000	0.000	0.000
57	B	59	GLY	0	0.011	-0.003	21.411	0.142	0.142	0.000	0.000	0.000	0.000
58	B	60	HIS	0	-0.042	-0.017	19.620	0.253	0.253	0.000	0.000	0.000	0.000
59	B	61	TYR	0	0.052	0.029	16.765	0.298	0.298	0.000	0.000	0.000	0.000
60	B	62	MET	0	-0.029	-0.012	16.809	0.379	0.379	0.000	0.000	0.000	0.000
61	B	63	ARG	1	0.808	0.896	14.983	-3.114	-3.114	0.000	0.000	0.000	0.000
62	B	64	GLU	-1	-0.800	-0.912	14.196	3.922	3.922	0.000	0.000	0.000	0.000
63	B	65	TRP	0	0.005	0.001	12.205	0.869	0.869	0.000	0.000	0.000	0.000
64	B	66	LEU	0	0.009	-0.022	10.965	0.831	0.831	0.000	0.000	0.000	0.000
65	B	67	ALA	0	-0.057	-0.012	10.279	0.772	0.772	0.000	0.000	0.000	0.000
66	B	68	GLN	0	-0.013	-0.012	8.312	1.643	1.643	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.036	-0.016	6.602	3.474	3.474	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.060	0.036	5.659	-0.454	-0.454	0.000	0.000	0.000	0.000
69	B	71	MET	0	-0.064	0.005	6.472	-2.258	-2.258	0.000	0.000	0.000	0.000
70	B	72	VAL	0	-0.048	-0.046	10.054	-0.906	-0.906	0.000	0.000	0.000	0.000
71	B	73	LYS	1	0.910	0.952	9.060	-5.147	-5.147	0.000	0.000	0.000	0.000
72	B	74	THR	0	0.049	0.021	11.520	-0.783	-0.783	0.000	0.000	0.000	0.000
73	B	75	GLY	0	-0.023	-0.009	14.685	0.206	0.206	0.000	0.000	0.000	0.000
74	B	76	GLU	-1	-0.841	-0.897	13.705	3.599	3.599	0.000	0.000	0.000	0.000
75	B	77	CYS	0	-0.044	-0.007	17.680	0.147	0.147	0.000	0.000	0.000	0.000
76	B	78	PRO	0	0.000	0.000	16.913	0.134	0.134	0.000	0.000	0.000	0.000
77	B	79	ALA	0	0.028	0.014	17.438	-0.198	-0.198	0.000	0.000	0.000	0.000
78	B	80	ALA	0	0.039	0.012	19.315	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	81	ASP	-1	-0.919	-0.959	21.975	0.441	0.441	0.000	0.000	0.000	0.000
80	B	82	SER	0	-0.045	-0.022	17.770	-0.080	-0.080	0.000	0.000	0.000	0.000
81	B	83	VAL	0	-0.020	-0.018	19.192	0.102	0.102	0.000	0.000	0.000	0.000
82	B	84	TYR	0	0.003	0.004	21.554	-0.097	-0.097	0.000	0.000	0.000	0.000
83	B	85	ALA	0	0.039	0.026	24.801	0.004	0.004	0.000	0.000	0.000	0.000
84	B	86	TYR	0	-0.105	-0.071	26.723	-0.065	-0.065	0.000	0.000	0.000	0.000
85	B	87	ALA	0	0.018	0.016	29.776	0.023	0.023	0.000	0.000	0.000	0.000
86	B	88	ASN	0	0.046	-0.010	32.292	-0.067	-0.067	0.000	0.000	0.000	0.000
87	B	89	SER	0	0.011	0.013	35.594	0.035	0.035	0.000	0.000	0.000	0.000
88	B	90	LEU	0	-0.007	-0.015	37.883	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	91	GLN	0	0.077	0.026	37.696	0.026	0.026	0.000	0.000	0.000	0.000
90	B	92	ARG	1	0.945	0.970	37.017	-0.398	-0.398	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.011	-0.022	33.746	0.040	0.040	0.000	0.000	0.000	0.000
92	B	94	VAL	0	0.011	0.000	32.563	0.046	0.046	0.000	0.000	0.000	0.000
93	B	95	ALA	0	0.037	0.028	32.634	0.056	0.056	0.000	0.000	0.000	0.000
94	B	96	THR	0	-0.042	-0.001	30.099	0.076	0.076	0.000	0.000	0.000	0.000
95	B	97	ALA	0	0.013	0.014	28.170	0.087	0.087	0.000	0.000	0.000	0.000
96	B	98	GLN	0	0.024	0.003	27.885	0.078	0.078	0.000	0.000	0.000	0.000
97	B	99	PHE	0	-0.003	0.034	28.844	0.070	0.070	0.000	0.000	0.000	0.000
98	B	100	PHE	0	0.016	0.018	20.838	0.115	0.115	0.000	0.000	0.000	0.000
99	B	101	ILE	0	-0.016	-0.015	23.286	0.167	0.167	0.000	0.000	0.000	0.000
100	B	102	THR	0	-0.026	-0.027	24.253	0.100	0.100	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.001	-0.003	24.474	0.061	0.061	0.000	0.000	0.000	0.000
102	B	104	ALA	0	-0.046	-0.005	19.858	0.183	0.183	0.000	0.000	0.000	0.000
103	B	105	PHE	0	-0.028	-0.038	17.752	0.313	0.313	0.000	0.000	0.000	0.000
104	B	106	PRO	0	0.027	0.027	21.787	-0.177	-0.177	0.000	0.000	0.000	0.000
105	B	107	GLY	0	-0.002	-0.008	24.197	0.072	0.072	0.000	0.000	0.000	0.000
106	B	109	ASP	-1	-0.884	-0.935	24.705	0.887	0.887	0.000	0.000	0.000	0.000
107	B	110	VAL	0	-0.038	-0.021	22.746	-0.051	-0.051	0.000	0.000	0.000	0.000
108	B	111	PRO	0	-0.014	-0.003	26.060	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	112	VAL	0	-0.023	-0.017	28.848	-0.016	-0.016	0.000	0.000	0.000	0.000
110	B	113	HIS	1	0.883	0.949	28.442	-0.570	-0.570	0.000	0.000	0.000	0.000
111	B	114	HIS	1	0.928	0.938	32.235	-0.387	-0.387	0.000	0.000	0.000	0.000
112	B	115	GLN	0	0.012	0.018	35.106	-0.035	-0.035	0.000	0.000	0.000	0.000
113	B	116	GLU	-1	-0.926	-0.955	38.353	0.222	0.222	0.000	0.000	0.000	0.000
114	B	117	LYS	1	0.962	0.986	41.192	-0.154	-0.154	0.000	0.000	0.000	0.000
115	B	118	MET	0	-0.009	0.003	38.555	0.004	0.004	0.000	0.000	0.000	0.000
116	B	119	GLY	0	-0.031	-0.008	42.221	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	120	THR	0	-0.058	-0.031	42.979	-0.024	-0.024	0.000	0.000	0.000	0.000
118	B	121	MET	0	0.049	0.061	39.492	0.036	0.036	0.000	0.000	0.000	0.000
119	B	122	ASP	-1	-0.781	-0.882	36.600	0.209	0.209	0.000	0.000	0.000	0.000
120	B	123	PRO	0	0.015	-0.005	38.527	0.004	0.004	0.000	0.000	0.000	0.000
121	B	124	THR	0	-0.036	-0.014	32.308	-0.035	-0.035	0.000	0.000	0.000	0.000
122	B	125	PHE	0	-0.025	-0.031	30.697	0.006	0.006	0.000	0.000	0.000	0.000
123	B	126	ASN	0	0.011	0.019	35.970	0.034	0.034	0.000	0.000	0.000	0.000
124	B	127	PRO	0	-0.028	0.003	38.091	-0.027	-0.027	0.000	0.000	0.000	0.000
125	B	128	VAL	0	-0.008	-0.021	39.792	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	129	ILE	0	-0.009	-0.001	42.591	-0.018	-0.018	0.000	0.000	0.000	0.000
127	B	130	THR	0	-0.015	-0.016	42.227	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	131	ASP	-1	-0.840	-0.896	44.607	-0.092	-0.092	0.000	0.000	0.000	0.000
129	B	132	ASN	0	0.013	-0.002	47.071	0.006	0.006	0.000	0.000	0.000	0.000
130	B	133	SER	0	-0.006	-0.013	49.446	0.008	0.008	0.000	0.000	0.000	0.000
131	B	134	PRO	0	-0.017	-0.018	51.793	0.010	0.010	0.000	0.000	0.000	0.000
132	B	135	GLU	-1	-0.871	-0.942	51.360	-0.072	-0.072	0.000	0.000	0.000	0.000
133	B	136	PHE	0	-0.017	-0.002	43.726	0.003	0.003	0.000	0.000	0.000	0.000
134	B	137	ARG	1	0.866	0.941	48.928	0.016	0.016	0.000	0.000	0.000	0.000
135	B	138	GLU	-1	-0.852	-0.943	50.961	0.006	0.006	0.000	0.000	0.000	0.000
136	B	139	LYS	1	0.848	0.926	44.923	0.104	0.104	0.000	0.000	0.000	0.000
137	B	140	ALA	0	0.000	-0.001	46.880	0.007	0.007	0.000	0.000	0.000	0.000
138	B	141	LEU	0	-0.005	0.002	47.809	0.014	0.014	0.000	0.000	0.000	0.000
139	B	142	LYS	1	0.987	1.011	50.121	0.007	0.007	0.000	0.000	0.000	0.000
140	B	143	ALA	0	-0.028	0.003	45.307	0.003	0.003	0.000	0.000	0.000	0.000
141	B	144	MET	0	-0.046	-0.009	45.386	0.007	0.007	0.000	0.000	0.000	0.000
142	B	145	GLU	-1	-0.912	-0.965	46.929	0.058	0.058	0.000	0.000	0.000	0.000
143	B	146	THR	0	-0.088	-0.073	47.454	0.003	0.003	0.000	0.000	0.000	0.000
144	B	147	GLU	-1	-0.869	-0.927	42.260	0.111	0.111	0.000	0.000	0.000	0.000
145	B	148	ARG	1	0.884	0.929	45.625	-0.133	-0.133	0.000	0.000	0.000	0.000
146	B	149	GLN	0	-0.043	-0.036	47.660	0.011	0.011	0.000	0.000	0.000	0.000
147	B	150	LYS	1	0.832	0.931	42.757	-0.078	-0.078	0.000	0.000	0.000	0.000
148	B	151	MET	0	-0.062	0.013	43.273	0.018	0.018	0.000	0.000	0.000	0.000
149	B	152	GLN	0	-0.024	-0.024	47.562	0.007	0.007	0.000	0.000	0.000	0.000
150	B	153	LEU	0	0.007	0.001	46.189	0.014	0.014	0.000	0.000	0.000	0.000
151	B	154	THR	0	0.004	-0.001	49.899	0.013	0.013	0.000	0.000	0.000	0.000
152	B	155	GLU	-1	-0.875	-0.933	49.438	0.252	0.252	0.000	0.000	0.000	0.000
153	B	156	SER	0	-0.033	-0.047	47.071	0.002	0.002	0.000	0.000	0.000	0.000
154	B	157	TYR	0	0.014	-0.005	49.897	0.007	0.007	0.000	0.000	0.000	0.000
155	B	158	LYS	1	0.885	0.951	52.684	-0.163	-0.163	0.000	0.000	0.000	0.000
156	B	159	LEU	0	-0.001	0.004	49.257	0.003	0.003	0.000	0.000	0.000	0.000
157	B	160	LEU	0	0.029	0.015	49.221	0.006	0.006	0.000	0.000	0.000	0.000
158	B	161	GLU	-1	-0.776	-0.862	52.496	0.188	0.188	0.000	0.000	0.000	0.000
159	B	162	GLN	0	-0.026	-0.009	56.016	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	163	MET	0	-0.012	0.006	48.468	0.003	0.003	0.000	0.000	0.000	0.000
161	B	164	THR	0	-0.029	-0.026	52.777	0.005	0.005	0.000	0.000	0.000	0.000
162	B	165	ASN	0	0.000	0.008	55.263	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	166	TYR	0	0.017	0.014	55.614	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	167	ALA	0	0.012	0.014	58.696	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	168	ASP	-1	-0.798	-0.893	61.979	0.185	0.185	0.000	0.000	0.000	0.000
166	B	169	SER	0	-0.014	-0.007	58.990	0.000	0.000	0.000	0.000	0.000	0.000
167	B	170	PRO	0	0.024	0.017	59.387	-0.011	-0.011	0.000	0.000	0.000	0.000
168	B	171	SER	0	0.003	-0.018	57.984	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	172	CYS	0	-0.067	-0.018	60.501	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	173	LYS	1	0.852	0.911	63.313	-0.198	-0.198	0.000	0.000	0.000	0.000
171	B	174	GLU	-1	-0.892	-0.942	63.802	0.168	0.168	0.000	0.000	0.000	0.000
172	B	175	LYS	1	0.836	0.914	60.740	-0.175	-0.175	0.000	0.000	0.000	0.000
173	B	176	LYS	1	0.849	0.931	63.840	-0.144	-0.144	0.000	0.000	0.000	0.000
174	B	177	VAL	0	-0.017	-0.006	58.293	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	179	SER	0	-0.042	-0.026	59.204	0.001	0.001	0.000	0.000	0.000	0.000
176	B	180	LEU	0	-0.039	-0.033	52.663	0.000	0.000	0.000	0.000	0.000	0.000
177	B	181	ALA	0	-0.032	-0.040	55.358	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	182	ASP	-1	-0.850	-0.911	56.389	0.141	0.141	0.000	0.000	0.000	0.000
179	B	183	ALA	0	-0.082	-0.043	56.814	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	184	LYS	1	0.927	0.961	57.031	-0.120	-0.120	0.000	0.000	0.000	0.000
181	B	185	ASP	-1	-0.791	-0.896	51.836	0.164	0.164	0.000	0.000	0.000	0.000
182	B	186	THR	0	-0.047	-0.019	53.622	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	187	PHE	0	0.056	0.013	47.553	0.014	0.014	0.000	0.000	0.000	0.000
184	B	188	SER	0	0.000	0.001	50.017	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	189	ALA	0	0.060	0.018	48.278	0.009	0.009	0.000	0.000	0.000	0.000
186	B	190	ASP	-1	-0.853	-0.914	49.250	0.056	0.056	0.000	0.000	0.000	0.000
187	B	191	TYR	0	-0.046	-0.030	47.729	0.005	0.005	0.000	0.000	0.000	0.000
188	B	192	GLU	-1	-0.875	-0.940	45.840	0.022	0.022	0.000	0.000	0.000	0.000
189	B	193	LYS	1	0.801	0.891	47.304	-0.075	-0.075	0.000	0.000	0.000	0.000
190	B	194	GLU	-1	-0.891	-0.947	42.454	0.205	0.205	0.000	0.000	0.000	0.000
191	B	195	PRO	0	-0.021	0.010	42.584	-0.008	-0.008	0.000	0.000	0.000	0.000
192	B	196	GLY	0	0.010	0.004	45.097	0.023	0.023	0.000	0.000	0.000	0.000
193	B	197	VAL	0	0.006	-0.012	47.094	-0.010	-0.010	0.000	0.000	0.000	0.000
194	B	198	SER	0	-0.107	-0.041	49.733	0.014	0.014	0.000	0.000	0.000	0.000
195	B	199	GLY	0	0.121	0.048	52.943	-0.011	-0.011	0.000	0.000	0.000	0.000
196	B	200	PRO	0	0.003	0.010	52.618	0.014	0.014	0.000	0.000	0.000	0.000
197	B	201	LEU	0	-0.030	0.004	46.415	0.019	0.019	0.000	0.000	0.000	0.000
198	B	202	LYS	1	0.948	0.988	47.253	-0.191	-0.191	0.000	0.000	0.000	0.000
199	B	203	VAL	0	0.028	0.013	48.351	0.019	0.019	0.000	0.000	0.000	0.000
200	B	204	GLY	0	0.043	0.023	48.966	0.016	0.016	0.000	0.000	0.000	0.000
201	B	205	ASN	0	0.021	0.002	42.622	0.031	0.031	0.000	0.000	0.000	0.000
202	B	206	SER	0	-0.070	-0.039	44.586	0.024	0.024	0.000	0.000	0.000	0.000
203	B	207	LEU	0	0.011	0.006	46.212	0.019	0.019	0.000	0.000	0.000	0.000
204	B	208	VAL	0	0.012	0.012	42.437	0.022	0.022	0.000	0.000	0.000	0.000
205	B	209	ASP	-1	-0.799	-0.887	39.843	0.481	0.481	0.000	0.000	0.000	0.000
206	B	210	ALA	0	0.022	0.017	41.665	0.032	0.032	0.000	0.000	0.000	0.000
207	B	211	PHE	0	0.018	0.002	43.629	0.019	0.019	0.000	0.000	0.000	0.000
208	B	212	THR	0	-0.044	-0.037	37.810	0.024	0.024	0.000	0.000	0.000	0.000
209	B	213	LEU	0	-0.009	-0.004	38.015	0.041	0.041	0.000	0.000	0.000	0.000
210	B	214	GLN	0	0.058	0.034	40.010	0.025	0.025	0.000	0.000	0.000	0.000
211	B	215	TYR	0	-0.067	-0.054	37.083	0.001	0.001	0.000	0.000	0.000	0.000
212	B	216	TYR	0	0.008	-0.023	34.622	0.039	0.039	0.000	0.000	0.000	0.000
213	B	217	GLU	-1	-0.774	-0.876	36.638	0.724	0.724	0.000	0.000	0.000	0.000
214	B	218	GLY	0	-0.015	-0.009	38.884	0.026	0.026	0.000	0.000	0.000	0.000
215	B	219	PHE	0	-0.017	0.006	39.921	-0.011	-0.011	0.000	0.000	0.000	0.000
216	B	220	PRO	0	0.084	0.032	43.551	0.013	0.013	0.000	0.000	0.000	0.000
217	B	221	ALA	0	0.016	0.004	45.689	-0.011	-0.011	0.000	0.000	0.000	0.000
218	B	222	ASP	-1	-0.862	-0.933	46.532	0.421	0.421	0.000	0.000	0.000	0.000
219	B	223	GLN	0	-0.029	-0.031	47.433	-0.022	-0.022	0.000	0.000	0.000	0.000
220	B	224	VAL	0	-0.034	-0.012	43.252	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	225	ALA	0	-0.015	-0.020	46.248	-0.009	-0.009	0.000	0.000	0.000	0.000
222	B	226	TRP	0	-0.029	-0.022	48.477	-0.016	-0.016	0.000	0.000	0.000	0.000
223	B	227	GLY	0	0.062	0.052	49.061	-0.012	-0.012	0.000	0.000	0.000	0.000
224	B	228	GLU	-1	-0.930	-0.970	50.073	0.296	0.296	0.000	0.000	0.000	0.000
225	B	229	ILE	0	-0.052	-0.020	44.346	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	230	LYS	1	0.896	0.932	46.489	-0.341	-0.341	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.009	0.000	44.134	0.008	0.008	0.000	0.000	0.000	0.000
228	B	232	ASP	-1	-0.813	-0.912	39.066	0.551	0.551	0.000	0.000	0.000	0.000
229	B	233	GLN	0	-0.075	-0.044	41.487	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	234	GLN	0	0.037	0.017	44.142	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	235	TRP	0	0.050	0.025	40.576	-0.019	-0.019	0.000	0.000	0.000	0.000
232	B	236	ARG	1	0.948	0.993	39.757	-0.398	-0.398	0.000	0.000	0.000	0.000
233	B	237	VAL	0	-0.021	-0.004	41.904	-0.018	-0.018	0.000	0.000	0.000	0.000
234	B	238	LEU	0	0.033	0.033	44.600	-0.019	-0.019	0.000	0.000	0.000	0.000
235	B	239	SER	0	0.000	-0.001	39.618	-0.023	-0.023	0.000	0.000	0.000	0.000
236	B	240	LYS	1	0.910	0.964	41.418	-0.265	-0.265	0.000	0.000	0.000	0.000
237	B	241	LEU	0	0.017	0.009	43.415	-0.018	-0.018	0.000	0.000	0.000	0.000
238	B	242	LYS	1	0.823	0.923	37.608	-0.466	-0.466	0.000	0.000	0.000	0.000
239	B	243	ASN	0	-0.027	-0.019	37.430	0.011	0.011	0.000	0.000	0.000	0.000
240	B	244	GLY	0	0.113	0.050	39.934	-0.016	-0.016	0.000	0.000	0.000	0.000
241	B	245	TYR	0	0.011	-0.001	42.448	-0.031	-0.031	0.000	0.000	0.000	0.000
242	B	246	GLN	0	0.020	0.003	35.321	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	247	ASP	-1	-0.860	-0.931	37.848	0.233	0.233	0.000	0.000	0.000	0.000
244	B	248	SER	0	-0.013	-0.038	40.480	-0.030	-0.030	0.000	0.000	0.000	0.000
245	B	249	LEU	0	-0.072	-0.017	42.186	-0.019	-0.019	0.000	0.000	0.000	0.000
246	B	250	PHE	0	-0.012	-0.029	37.805	-0.018	-0.018	0.000	0.000	0.000	0.000
247	B	251	THR	0	-0.037	-0.022	37.240	-0.006	-0.006	0.000	0.000	0.000	0.000
248	B	252	SER	0	0.008	0.020	38.482	-0.027	-0.027	0.000	0.000	0.000	0.000
249	B	253	THR	0	0.039	-0.004	37.626	0.006	0.006	0.000	0.000	0.000	0.000
250	B	254	GLU	-1	-0.879	-0.937	39.624	-0.079	-0.079	0.000	0.000	0.000	0.000
251	B	255	VAL	0	0.014	0.014	41.282	-0.008	-0.008	0.000	0.000	0.000	0.000
252	B	256	ALA	0	0.004	0.005	36.444	0.001	0.001	0.000	0.000	0.000	0.000
253	B	257	GLN	0	0.051	0.019	34.133	0.024	0.024	0.000	0.000	0.000	0.000
254	B	258	ASN	0	-0.027	-0.006	37.398	0.011	0.011	0.000	0.000	0.000	0.000
255	B	259	VAL	0	0.001	0.012	38.014	0.003	0.003	0.000	0.000	0.000	0.000
256	B	260	ALA	0	0.004	-0.006	33.742	0.018	0.018	0.000	0.000	0.000	0.000
257	B	261	LYS	1	0.995	1.012	34.156	0.063	0.063	0.000	0.000	0.000	0.000
258	B	262	PRO	0	-0.026	-0.010	34.176	-0.030	-0.030	0.000	0.000	0.000	0.000
259	B	263	LEU	0	0.032	0.018	29.318	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	264	VAL	0	0.014	0.003	29.798	0.003	0.003	0.000	0.000	0.000	0.000
261	B	265	LYS	1	1.007	0.999	29.120	0.117	0.117	0.000	0.000	0.000	0.000
262	B	266	TYR	0	0.010	0.002	26.567	-0.052	-0.052	0.000	0.000	0.000	0.000
263	B	267	ILE	0	0.011	0.006	24.386	0.006	0.006	0.000	0.000	0.000	0.000
264	B	268	ASP	-1	-0.818	-0.911	24.593	-0.532	-0.532	0.000	0.000	0.000	0.000
265	B	269	LYS	1	0.893	0.971	24.909	-0.046	-0.046	0.000	0.000	0.000	0.000
266	B	270	THR	0	-0.070	-0.054	22.342	-0.043	-0.043	0.000	0.000	0.000	0.000
267	B	271	LEU	0	-0.004	-0.005	19.081	0.011	0.011	0.000	0.000	0.000	0.000
268	B	272	VAL	0	-0.027	0.000	19.987	-0.214	-0.214	0.000	0.000	0.000	0.000
269	B	273	THR	0	-0.043	-0.032	22.452	-0.086	-0.086	0.000	0.000	0.000	0.000
270	B	274	GLU	-1	-0.888	-0.943	24.821	-0.282	-0.282	0.000	0.000	0.000	0.000
271	B	275	GLN	0	-0.047	-0.025	17.212	-0.117	-0.117	0.000	0.000	0.000	0.000
272	B	276	ALA	0	-0.002	-0.008	19.519	0.041	0.041	0.000	0.000	0.000	0.000
273	B	277	LYS	1	0.824	0.917	20.601	0.236	0.236	0.000	0.000	0.000	0.000
274	B	278	ALA	0	-0.023	0.004	20.223	0.144	0.144	0.000	0.000	0.000	0.000
275	B	279	PRO	0	-0.038	0.001	19.988	-0.017	-0.017	0.000	0.000	0.000	0.000
276	B	280	LYS	1	0.943	0.955	11.717	-1.155	-1.155	0.000	0.000	0.000	0.000
277	B	281	ILE	0	0.005	0.008	15.681	0.122	0.122	0.000	0.000	0.000	0.000
278	B	282	THR	0	0.002	-0.002	18.786	-0.151	-0.151	0.000	0.000	0.000	0.000
279	B	283	LEU	0	-0.010	0.001	21.845	0.090	0.090	0.000	0.000	0.000	0.000
280	B	284	LEU	0	-0.001	0.002	24.250	-0.081	-0.081	0.000	0.000	0.000	0.000
281	B	285	VAL	0	-0.026	-0.013	27.512	0.056	0.056	0.000	0.000	0.000	0.000
282	B	286	GLY	0	0.053	0.018	30.035	-0.051	-0.051	0.000	0.000	0.000	0.000
283	B	287	HIS	0	-0.048	-0.029	33.063	0.024	0.024	0.000	0.000	0.000	0.000
284	B	288	ASP	-1	-0.773	-0.871	33.506	0.404	0.404	0.000	0.000	0.000	0.000
285	B	289	SER	0	0.014	-0.002	34.572	-0.023	-0.023	0.000	0.000	0.000	0.000
286	B	290	ASN	0	-0.026	-0.018	33.024	0.002	0.002	0.000	0.000	0.000	0.000
287	B	291	ILE	0	0.006	0.011	28.771	-0.034	-0.034	0.000	0.000	0.000	0.000
288	B	292	ALA	0	0.012	0.005	31.570	-0.026	-0.026	0.000	0.000	0.000	0.000
289	B	293	SER	0	0.015	0.011	34.103	-0.038	-0.038	0.000	0.000	0.000	0.000
290	B	294	LEU	0	0.003	-0.002	27.705	-0.041	-0.041	0.000	0.000	0.000	0.000
291	B	295	LEU	0	-0.025	-0.031	27.363	-0.043	-0.043	0.000	0.000	0.000	0.000
292	B	296	THR	0	-0.030	-0.013	30.673	-0.041	-0.041	0.000	0.000	0.000	0.000
293	B	297	ALA	0	-0.027	-0.005	32.893	-0.040	-0.040	0.000	0.000	0.000	0.000
294	B	298	LEU	0	-0.045	-0.027	26.540	-0.047	-0.047	0.000	0.000	0.000	0.000
295	B	299	ASP	-1	-0.821	-0.900	29.283	-0.195	-0.195	0.000	0.000	0.000	0.000
296	B	300	PHE	0	0.027	0.010	24.500	-0.038	-0.038	0.000	0.000	0.000	0.000
297	B	301	LYS	1	0.802	0.902	27.258	0.115	0.115	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.028	-0.021	29.977	0.052	0.052	0.000	0.000	0.000	0.000
299	B	303	TYR	0	0.016	0.001	28.090	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	304	GLN	0	-0.018	-0.018	29.307	0.004	0.004	0.000	0.000	0.000	0.000
301	B	305	LEU	0	-0.024	0.003	26.987	0.042	0.042	0.000	0.000	0.000	0.000
302	B	306	HIS	1	0.857	0.931	24.182	-1.102	-1.102	0.000	0.000	0.000	0.000
303	B	307	ASP	-1	-0.814	-0.896	28.634	0.975	0.975	0.000	0.000	0.000	0.000
304	B	308	GLN	0	0.018	-0.005	30.347	-0.024	-0.024	0.000	0.000	0.000	0.000
305	B	309	GLN	0	0.033	0.015	32.702	-0.068	-0.068	0.000	0.000	0.000	0.000
306	B	310	GLU	-1	-0.739	-0.822	33.841	0.539	0.539	0.000	0.000	0.000	0.000
307	B	311	ARG	1	0.894	0.940	32.913	-0.282	-0.282	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.024	0.005	30.911	-0.007	-0.007	0.000	0.000	0.000	0.000
309	B	313	PRO	0	0.034	0.023	28.992	-0.018	-0.018	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.004	0.004	30.713	0.021	0.021	0.000	0.000	0.000	0.000
311	B	315	GLY	0	0.040	0.017	28.864	0.040	0.040	0.000	0.000	0.000	0.000
312	B	316	GLY	0	-0.058	-0.033	26.549	0.113	0.113	0.000	0.000	0.000	0.000
313	B	317	LYS	1	0.742	0.846	23.157	-1.209	-1.209	0.000	0.000	0.000	0.000
314	B	318	ILE	0	0.003	0.015	23.387	0.052	0.052	0.000	0.000	0.000	0.000
315	B	319	VAL	0	0.004	-0.007	17.354	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	320	PHE	0	0.029	0.003	19.264	-0.022	-0.022	0.000	0.000	0.000	0.000
317	B	321	GLN	0	-0.023	-0.030	14.182	0.292	0.292	0.000	0.000	0.000	0.000
318	B	322	ARG	1	0.836	0.885	13.427	1.449	1.449	0.000	0.000	0.000	0.000
319	B	323	TRP	0	-0.005	-0.007	7.455	0.334	0.334	0.000	0.000	0.000	0.000
320	B	324	HIS	0	-0.030	-0.041	7.016	-1.422	-1.422	0.000	0.000	0.000	0.000
323	B	327	ASN	0	0.027	0.000	7.409	0.899	0.899	0.000	0.000	0.000	0.000
324	B	328	ALA	0	0.084	0.042	11.030	0.083	0.083	0.000	0.000	0.000	0.000
325	B	329	ASN	0	-0.002	-0.005	13.513	-0.113	-0.113	0.000	0.000	0.000	0.000
326	B	330	GLN	0	-0.025	-0.017	11.133	-0.324	-0.324	0.000	0.000	0.000	0.000
327	B	331	GLU	-1	-0.762	-0.808	11.144	-3.414	-3.414	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.031	-0.006	11.240	0.482	0.482	0.000	0.000	0.000	0.000
329	B	333	MET	0	-0.012	0.005	13.704	0.410	0.410	0.000	0.000	0.000	0.000
330	B	334	LYS	1	0.887	0.948	14.044	-1.417	-1.417	0.000	0.000	0.000	0.000
331	B	335	ILE	0	0.024	0.007	17.066	0.119	0.119	0.000	0.000	0.000	0.000
332	B	336	GLU	-1	-0.790	-0.859	16.172	1.971	1.971	0.000	0.000	0.000	0.000
333	B	337	TYR	0	0.034	0.037	20.446	-0.038	-0.038	0.000	0.000	0.000	0.000
334	B	338	VAL	0	-0.007	-0.007	18.850	0.087	0.087	0.000	0.000	0.000	0.000
335	B	339	TYR	0	-0.024	-0.042	22.203	-0.089	-0.089	0.000	0.000	0.000	0.000
336	B	340	GLN	0	0.029	0.016	24.896	0.035	0.035	0.000	0.000	0.000	0.000
337	B	341	SER	0	0.042	-0.001	27.364	-0.115	-0.115	0.000	0.000	0.000	0.000
338	B	342	SER	0	0.000	-0.013	29.701	0.013	0.013	0.000	0.000	0.000	0.000
339	B	343	GLU	-1	-0.769	-0.868	32.280	0.755	0.755	0.000	0.000	0.000	0.000
340	B	344	GLN	0	0.015	0.039	24.716	-0.070	-0.070	0.000	0.000	0.000	0.000
341	B	345	LEU	0	-0.019	-0.007	30.077	0.019	0.019	0.000	0.000	0.000	0.000
342	B	346	ARG	1	0.839	0.916	32.268	-0.644	-0.644	0.000	0.000	0.000	0.000
343	B	347	ASN	0	-0.077	-0.044	32.743	-0.056	-0.056	0.000	0.000	0.000	0.000
344	B	348	ALA	0	-0.023	-0.003	31.632	0.025	0.025	0.000	0.000	0.000	0.000
345	B	349	SER	0	-0.029	-0.013	27.906	0.026	0.026	0.000	0.000	0.000	0.000
346	B	350	VAL	0	0.002	0.006	24.635	0.035	0.035	0.000	0.000	0.000	0.000
347	B	351	LEU	0	-0.063	-0.028	22.022	-0.014	-0.014	0.000	0.000	0.000	0.000
348	B	352	SER	0	0.003	-0.002	19.421	0.030	0.030	0.000	0.000	0.000	0.000
349	B	353	LEU	0	-0.038	-0.029	12.710	-0.086	-0.086	0.000	0.000	0.000	0.000
350	B	354	GLN	0	-0.024	-0.013	16.715	0.166	0.166	0.000	0.000	0.000	0.000
351	B	355	SER	0	-0.025	0.004	19.457	-0.282	-0.282	0.000	0.000	0.000	0.000
352	B	356	PRO	0	0.023	0.020	18.626	-0.038	-0.038	0.000	0.000	0.000	0.000
353	B	357	ALA	0	0.013	0.010	20.547	-0.237	-0.237	0.000	0.000	0.000	0.000
354	B	358	GLN	0	-0.032	-0.022	21.248	0.083	0.083	0.000	0.000	0.000	0.000
355	B	359	ARG	1	0.812	0.875	15.212	-2.563	-2.563	0.000	0.000	0.000	0.000
356	B	360	VAL	0	-0.019	-0.010	21.421	-0.068	-0.068	0.000	0.000	0.000	0.000
357	B	361	THR	0	-0.012	0.008	18.986	-0.030	-0.030	0.000	0.000	0.000	0.000
358	B	362	LEU	0	-0.038	-0.026	21.087	-0.073	-0.073	0.000	0.000	0.000	0.000
359	B	363	GLU	-1	-0.764	-0.889	22.429	-0.222	-0.222	0.000	0.000	0.000	0.000
360	B	364	LEU	0	0.033	0.024	23.687	0.024	0.024	0.000	0.000	0.000	0.000
361	B	365	LYS	1	0.830	0.907	26.303	0.050	0.050	0.000	0.000	0.000	0.000
362	B	366	GLY	0	0.009	0.010	27.632	-0.050	-0.050	0.000	0.000	0.000	0.000
363	B	367	CYS	0	-0.120	-0.064	16.815	-0.242	-0.242	0.000	0.000	0.000	0.000
364	B	368	PRO	0	0.008	0.007	23.201	0.058	0.058	0.000	0.000	0.000	0.000
365	B	369	VAL	0	-0.054	-0.010	20.039	-0.150	-0.150	0.000	0.000	0.000	0.000
366	B	370	ASP	-1	-0.791	-0.895	16.039	-0.798	-0.798	0.000	0.000	0.000	0.000
367	B	371	ALA	0	-0.035	-0.034	18.659	0.188	0.188	0.000	0.000	0.000	0.000
368	B	372	ASN	0	-0.051	-0.018	14.584	0.533	0.533	0.000	0.000	0.000	0.000
369	B	373	GLY	0	0.009	0.014	16.097	0.346	0.346	0.000	0.000	0.000	0.000
370	B	374	PHE	0	-0.006	-0.012	11.317	0.058	0.058	0.000	0.000	0.000	0.000
371	B	376	PRO	0	0.030	0.009	16.560	-0.070	-0.070	0.000	0.000	0.000	0.000
372	B	377	VAL	0	0.055	0.030	15.766	0.343	0.343	0.000	0.000	0.000	0.000
373	B	378	ASP	-1	-0.892	-0.950	17.739	-1.978	-1.978	0.000	0.000	0.000	0.000
374	B	379	LYS	1	0.907	0.946	20.503	1.281	1.281	0.000	0.000	0.000	0.000
375	B	380	PHE	0	0.057	0.028	20.183	0.174	0.174	0.000	0.000	0.000	0.000
376	B	381	ASN	0	0.032	0.003	19.730	0.227	0.227	0.000	0.000	0.000	0.000
377	B	382	ALA	0	-0.021	-0.001	23.223	0.088	0.088	0.000	0.000	0.000	0.000
378	B	383	VAL	0	-0.023	-0.007	25.557	0.077	0.077	0.000	0.000	0.000	0.000
379	B	384	MET	0	-0.043	-0.009	24.313	0.102	0.102	0.000	0.000	0.000	0.000
380	B	385	ASN	0	0.001	-0.010	27.080	0.052	0.052	0.000	0.000	0.000	0.000
381	B	386	ASN	0	-0.096	-0.050	29.003	0.068	0.068	0.000	0.000	0.000	0.000
382	B	387	ALA	0	0.029	0.010	30.542	0.030	0.030	0.000	0.000	0.000	0.000
383	B	388	ALA	0	-0.055	-0.024	30.269	0.048	0.048	0.000	0.000	0.000	0.000
384	B	389	LYS	0	-0.032	0.013	32.287	0.227	0.227	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU)