FMO DATABASE

FMODB ID: 3KL1L

Calculation Name: 1PHP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate | magnesium ion

Ligand 3-letter code: ADP | MG

Ligand of Interest (LOI):

PDB ID: 1PHP

Chain ID: A

ChEMBL ID:

UniProt ID: P18912

Base Structure: X-ray

Registration Date: 2025-10-03

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	394
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6260425.940864
FMO2-HF: Nuclear repulsion	6111441.794219
FMO2-HF: Total energy	-148984.146644
FMO2-MP2: Total energy	-149422.029015

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.
-240.589	-228.352	21.489	-14.144	-19.581	-0.148

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 : 1 / q_Mulliken : 0.816 / q_NPA : 0.906

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	LYS	1	0.875	0.948	3.483	44.047	47.227	-0.018	-1.589	-1.573	-0.005
172	A	172	GLU	-1	-0.776	-0.856	4.572	-43.585	-43.529	-0.001	-0.004	-0.051	0.000
173	A	173	LYS	1	0.986	0.997	4.348	14.958	15.076	-0.001	-0.017	-0.100	0.000
175	A	175	LEU	0	0.006	-0.005	2.639	-2.982	-1.579	0.662	-0.912	-1.153	-0.005
176	A	176	GLU	-1	-0.933	-0.963	1.985	-128.777	-124.327	17.133	-10.749	-10.834	-0.117
177	A	177	VAL	0	0.007	0.011	3.039	6.965	7.323	0.205	0.584	-1.147	-0.006
179	A	179	GLY	0	0.016	0.008	2.252	2.481	2.891	1.276	-0.817	-0.869	-0.002
180	A	180	LYS	1	0.845	0.917	3.144	30.056	31.745	1.340	-0.466	-2.563	-0.007
181	A	181	ALA	0	-0.011	-0.003	3.888	3.545	3.196	0.059	0.439	-0.148	0.001
183	A	183	SER	0	-0.087	-0.065	2.618	0.852	1.620	0.834	-0.597	-1.006	-0.007
184	A	184	ASN	0	-0.055	-0.033	4.001	3.987	4.141	0.000	-0.016	-0.137	0.000
4	A	4	LYS	1	0.841	0.931	5.404	23.640	23.640	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.034	-0.041	7.086	-0.306	-0.306	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.023	0.003	9.609	2.041	2.041	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.780	0.851	8.456	31.682	31.682	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.834	-0.894	9.674	-29.396	-29.396	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.023	-0.015	13.127	0.929	0.929	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.871	-0.929	16.334	-13.910	-13.910	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.012	-0.015	17.896	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.912	0.971	20.777	12.450	12.450	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.001	0.000	24.434	0.130	0.130	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.816	0.911	21.123	14.777	14.777	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.827	0.907	24.071	11.552	11.552	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.011	0.000	18.279	-0.471	-0.471	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.029	0.020	19.155	0.252	0.252	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.028	-0.017	16.658	-1.416	-1.416	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.820	0.900	16.117	16.789	16.789	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.033	0.005	15.636	-1.504	-1.504	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.842	-0.935	17.152	-15.893	-15.893	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.032	0.000	18.654	0.043	0.043	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.019	0.013	21.673	1.278	1.278	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.017	0.009	23.599	-0.263	-0.263	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.004	0.025	25.835	0.266	0.266	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.038	-0.025	28.791	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.876	-0.935	32.108	-8.983	-8.983	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.028	-0.020	35.834	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.005	0.006	36.275	0.168	0.168	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.029	-0.012	35.040	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.030	-0.026	28.447	-0.127	-0.127	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.028	-0.018	30.810	0.079	0.079	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.866	25.669	-12.568	-12.568	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.754	-0.864	25.945	-11.912	-11.912	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.010	-0.039	20.754	-0.453	-0.453	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.807	0.895	19.074	14.805	14.805	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.019	-0.004	19.842	-0.617	-0.617	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.866	0.902	21.365	12.482	12.482	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.011	0.007	16.614	-0.314	-0.314	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.035	0.017	16.492	-1.056	-1.056	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.011	-0.002	17.590	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.019	-0.006	15.422	0.397	0.397	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.002	-0.022	13.620	-0.104	-0.104	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.003	0.002	16.042	0.513	0.513	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.979	0.986	19.728	14.039	14.039	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.026	0.028	16.369	0.539	0.539	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.028	0.008	16.885	0.441	0.441	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.017	0.001	19.914	0.602	0.602	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.931	-0.964	22.186	-13.808	-13.808	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.768	0.869	20.523	15.554	15.554	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.039	0.019	22.608	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.014	0.015	21.342	0.302	0.302	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.880	0.950	23.485	10.891	10.891	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.005	-0.008	21.065	-0.446	-0.446	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.026	0.013	22.506	0.579	0.579	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.000	0.000	20.323	-0.732	-0.732	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.047	0.023	20.857	0.734	0.734	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.030	0.000	20.428	-1.140	-1.140	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.009	0.023	19.888	0.503	0.503	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.030	0.031	24.000	-0.333	-0.333	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.069	0.037	26.496	0.439	0.439	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.899	0.929	26.861	10.309	10.309	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.049	0.038	28.600	0.331	0.331	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.912	0.951	30.474	10.113	10.113	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.032	0.021	30.655	0.301	0.301	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.906	0.958	32.024	9.285	9.285	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.035	0.019	33.709	-0.247	-0.247	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.050	-0.028	34.057	0.191	0.191	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.754	-0.841	34.771	-8.630	-8.630	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.909	-0.960	36.018	-8.468	-8.468	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.083	-0.042	30.823	-0.254	-0.254	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.773	0.853	30.831	8.517	8.517	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.012	-0.013	25.931	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.851	-0.913	29.878	-9.409	-9.409	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.000	-0.002	31.871	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.014	0.009	25.503	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.024	0.009	27.973	-0.238	-0.238	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.937	0.976	29.353	8.722	8.722	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.853	0.905	28.165	10.615	10.615	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.008	-0.001	23.765	-0.216	-0.216	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.020	0.000	27.176	-0.111	-0.111	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.938	-0.963	30.052	-9.547	-9.547	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.063	-0.032	25.027	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.064	-0.030	24.035	-0.398	-0.398	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.949	-0.962	27.340	-10.446	-10.446	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.898	0.956	27.200	11.322	11.322	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.031	-0.013	30.832	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.000	0.001	27.805	-0.301	-0.301	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.026	-0.004	30.272	0.353	0.353	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.803	0.873	29.885	9.208	9.208	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.003	0.005	30.938	0.286	0.286	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.012	-0.009	32.270	-0.346	-0.346	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.893	-0.948	32.727	-8.791	-8.791	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.028	-0.019	27.265	-0.218	-0.218	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.011	0.001	28.421	-0.336	-0.336	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.065	0.030	30.930	0.225	0.225	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.914	-0.952	34.092	-8.554	-8.554	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.873	-0.947	36.033	-8.270	-8.270	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.067	-0.025	29.834	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.879	0.923	31.813	9.425	9.425	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.017	0.012	33.014	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.065	-0.038	32.405	0.033	0.033	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.029	-0.023	28.175	-0.153	-0.153	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.961	-0.976	30.618	-9.229	-9.229	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.912	0.960	33.131	8.771	8.771	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.048	0.003	27.631	0.066	0.066	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.036	-0.035	31.365	0.139	0.139	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.874	-0.948	27.877	-11.432	-11.432	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.003	0.008	25.919	0.225	0.225	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.870	-0.922	26.995	-9.893	-9.893	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.023	-0.022	24.672	-0.503	-0.503	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.011	0.005	26.323	0.518	0.518	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.072	-0.022	24.362	-0.635	-0.635	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.006	0.000	24.715	0.516	0.516	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.733	-0.852	27.228	-10.184	-10.184	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.036	-0.042	26.934	-0.831	-0.831	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.059	0.023	23.020	0.360	0.360	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.842	0.934	21.737	13.731	13.731	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.012	-0.014	27.805	0.296	0.296	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.080	0.056	28.942	0.283	0.283	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.032	-0.026	29.275	-0.413	-0.413	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.020	0.000	28.915	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.750	-0.865	22.256	-14.659	-14.659	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.957	-1.008	24.156	-12.479	-12.479	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.885	0.948	25.407	10.091	10.091	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.028	-0.020	20.269	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.896	-0.938	23.918	-10.651	-10.651	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.024	0.004	25.882	-0.230	-0.230	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.794	-0.883	26.939	-10.533	-10.533	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.029	-0.002	26.714	0.093	0.093	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.004	-0.002	23.189	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.805	0.895	24.420	10.596	10.596	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.006	0.009	26.870	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.019	-0.031	23.572	0.062	0.062	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.014	0.010	23.517	-0.188	-0.188	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.867	-0.916	24.445	-10.087	-10.087	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.050	-0.015	25.742	0.276	0.276	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.050	-0.041	22.231	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.802	-0.877	23.198	-11.948	-11.948	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.046	-0.021	15.788	-0.333	-0.333	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.021	-0.022	14.341	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.005	-0.003	12.885	-1.173	-1.173	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.004	0.005	11.396	1.916	1.916	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.711	-0.862	10.909	-28.018	-28.018	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.031	0.005	12.496	0.486	0.486	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.058	0.020	8.434	0.229	0.229	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.016	0.005	11.746	0.252	0.252	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.096	-0.052	14.850	1.546	1.546	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.036	0.031	11.668	0.766	0.766	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.012	0.010	13.256	-1.242	-1.242	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.729	0.833	14.597	18.070	18.070	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.045	0.029	17.248	-0.578	-0.578	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.014	0.008	18.676	0.769	0.769	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.041	0.027	20.017	-0.658	-0.658	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.018	-0.023	20.450	-0.457	-0.457	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.046	-0.020	15.992	-0.307	-0.307	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.822	-0.882	15.237	-18.899	-18.899	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.060	0.038	17.112	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.001	-0.014	18.280	0.214	0.214	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.013	0.004	15.261	0.254	0.254	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.766	0.867	17.338	16.401	16.401	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.039	-0.026	19.997	0.764	0.764	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.017	0.012	19.473	0.548	0.548	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.006	0.011	16.965	-0.707	-0.707	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.030	0.021	13.561	0.368	0.368	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.032	-0.001	10.443	-1.973	-1.973	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.026	0.004	7.076	1.279	1.279	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.019	0.003	9.035	1.755	1.755	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.010	-0.018	8.877	-3.067	-3.067	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.047	-0.016	9.626	-1.350	-1.350	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.023	-0.004	6.735	-3.162	-3.162	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.723	-0.798	6.315	-29.532	-29.532	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.005	-0.006	5.969	3.792	3.792	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.021	-0.003	5.996	3.297	3.297	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.016	0.022	5.651	-0.259	-0.259	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.806	-0.882	8.339	-22.030	-22.030	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.803	0.884	10.983	18.240	18.240	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.026	-0.021	14.364	0.294	0.294	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.002	0.003	11.108	-0.391	-0.391	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.004	-0.012	14.910	0.825	0.825	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.012	0.018	15.960	-0.868	-0.868	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.020	0.002	17.396	0.929	0.929	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.016	-0.003	18.057	-0.622	-0.622	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.034	0.024	21.873	0.681	0.681	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.006	-0.011	24.568	-0.375	-0.375	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.005	-0.011	26.698	0.319	0.319	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.825	0.892	27.833	10.422	10.422	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.092	0.043	26.479	-0.479	-0.479	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.852	0.917	25.718	10.579	10.579	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.900	-0.945	24.409	-12.096	-12.096	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.865	0.922	21.336	13.651	13.651	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.006	0.014	21.030	-0.425	-0.425	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.078	0.032	19.069	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	-0.003	15.957	-0.621	-0.621	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.003	-0.005	16.805	-0.401	-0.401	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.859	-0.926	18.684	-14.396	-14.396	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.016	-0.004	11.380	0.432	0.432	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.001	12.535	-0.622	-0.622	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.005	0.006	14.975	0.095	0.095	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.826	-0.883	14.098	-14.634	-14.634	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.825	0.921	9.616	21.101	21.101	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.002	0.002	13.163	-0.158	-0.158	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.768	-0.862	15.341	-15.340	-15.340	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.028	-0.032	18.039	1.356	1.356	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.006	0.003	18.775	-0.799	-0.799	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.000	0.008	20.901	0.667	0.667	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.001	0.012	22.921	-0.403	-0.403	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.038	0.004	25.626	0.439	0.439	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.018	0.012	27.865	-0.208	-0.208	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.056	-0.032	29.502	0.265	0.265	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.025	-0.002	25.049	0.235	0.235	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.042	0.013	29.352	0.122	0.122	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.036	0.010	30.272	0.136	0.136	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.031	0.013	31.174	0.323	0.323	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.002	-0.006	26.104	0.075	0.075	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.022	0.014	31.773	0.178	0.178	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.946	0.983	34.913	7.786	7.786	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.043	-0.020	33.224	0.199	0.199	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.062	-0.029	32.704	0.088	0.088	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.029	-0.009	36.390	0.176	0.176	0.000	0.000	0.000	0.000
231	A	231	HIS	0	0.005	0.013	37.571	0.319	0.319	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.880	-0.964	40.231	-7.316	-7.316	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.014	37.133	-0.129	-0.129	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.028	0.043	40.349	-0.098	-0.098	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.807	0.910	42.379	6.856	6.856	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.000	-0.012	37.270	-0.115	-0.115	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.067	-0.026	32.629	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.027	0.015	35.069	-0.125	-0.125	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.794	-0.893	30.817	-10.505	-10.505	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.849	-0.942	34.340	-8.024	-8.024	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.849	-0.907	33.778	-9.514	-9.514	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.770	0.868	29.363	9.944	9.944	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.028	0.035	31.305	-0.266	-0.266	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.810	-0.914	32.805	-8.694	-8.694	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.016	0.010	25.997	-0.144	-0.144	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.023	0.005	27.836	-0.321	-0.321	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.860	0.917	28.857	8.340	8.340	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.003	-0.013	27.576	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.011	-0.011	22.486	-0.208	-0.208	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.022	0.005	24.846	-0.198	-0.198	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.922	-0.953	27.451	-9.392	-9.392	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.820	0.898	18.975	14.370	14.370	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.010	-0.016	22.675	-0.295	-0.295	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.881	0.941	23.751	9.395	9.395	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.974	-0.985	24.049	-11.483	-11.483	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.815	0.896	18.757	13.854	13.854	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.018	0.006	20.857	-0.328	-0.328	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.052	-0.010	19.142	0.018	0.018	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.915	0.961	21.867	11.451	11.451	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.030	0.010	23.176	-0.438	-0.438	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.022	-0.012	23.883	0.653	0.653	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.005	-0.007	26.485	-0.269	-0.269	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.001	-0.007	29.259	0.179	0.179	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.039	0.022	32.133	0.196	0.196	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.816	-0.889	35.086	-8.245	-8.245	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.006	0.005	34.798	-0.323	-0.323	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.010	0.002	37.104	0.284	0.284	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.013	-0.013	38.757	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.022	-0.003	41.545	0.125	0.125	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.784	-0.878	43.610	-6.718	-6.718	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.784	0.867	45.639	6.783	6.783	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.024	0.005	36.523	-0.108	-0.108	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.002	-0.006	42.366	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.069	0.019	39.928	-0.209	-0.209	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.854	-0.897	42.241	-6.843	-6.843	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.045	-0.005	44.161	0.183	0.183	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.038	46.183	0.036	0.036	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.017	-0.017	42.425	-0.109	-0.109	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.858	0.949	43.758	6.852	6.852	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.001	0.003	39.710	-0.169	-0.169	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.036	-0.009	40.965	0.234	0.234	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.015	0.005	39.613	-0.227	-0.227	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.023	-0.022	35.111	0.092	0.092	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.893	-0.941	38.340	-7.391	-7.391	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.039	-0.020	41.168	0.201	0.201	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.009	0.000	38.013	0.043	0.043	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.062	-0.027	42.691	0.115	0.115	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.079	0.033	45.148	-0.099	-0.099	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.906	-0.951	46.394	-6.517	-6.517	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.004	-0.016	44.566	0.019	0.019	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.005	0.002	40.432	-0.057	-0.057	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.020	-0.003	37.400	0.060	0.060	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.033	-0.019	35.848	-0.164	-0.164	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.753	-0.880	32.661	-9.818	-9.818	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.011	0.023	29.049	0.266	0.266	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.012	0.001	33.215	0.071	0.071	0.000	0.000	0.000	0.000
297	A	297	PRO	0	-0.018	-0.022	34.315	-0.239	-0.239	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.997	0.988	34.720	7.523	7.523	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.015	-0.017	30.353	-0.189	-0.189	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.828	0.920	30.172	8.794	8.794	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.966	-0.968	29.816	-8.956	-8.956	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.025	0.006	28.443	-0.235	-0.235	0.000	0.000	0.000	0.000
303	A	303	TYR	0	-0.019	-0.051	25.905	-0.220	-0.220	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.886	0.941	25.256	9.522	9.522	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.833	-0.896	25.981	-10.112	-10.112	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.005	0.005	22.099	-0.296	-0.296	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.041	-0.005	21.167	-0.589	-0.589	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.838	0.908	21.109	10.159	10.159	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.961	-0.968	22.520	-11.030	-11.030	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.070	-0.032	17.504	-0.387	-0.387	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.852	0.932	14.377	14.258	14.258	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.020	0.014	9.839	-0.973	-0.973	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.014	-0.001	13.971	0.847	0.847	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.006	0.007	11.959	-0.939	-0.939	0.000	0.000	0.000	0.000
315	A	315	TRP	0	-0.033	-0.023	15.105	1.050	1.050	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.002	-0.017	17.777	-0.198	-0.198	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.031	0.017	19.540	0.457	0.457	0.000	0.000	0.000	0.000
318	A	318	PRO	0	0.022	0.006	23.284	0.070	0.070	0.000	0.000	0.000	0.000
319	A	319	MET	0	-0.017	0.003	24.537	0.173	0.173	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.074	0.028	28.392	0.330	0.330	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.055	-0.015	30.695	-0.323	-0.323	0.000	0.000	0.000	0.000
322	A	322	PHE	0	0.045	0.011	27.622	0.264	0.264	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.896	-0.948	31.043	-10.216	-10.216	0.000	0.000	0.000	0.000
324	A	324	MET	0	-0.075	-0.030	33.435	0.366	0.366	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.850	-0.925	36.015	-8.881	-8.881	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.057	-0.030	37.085	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	327	PHE	0	-0.046	-0.041	35.632	0.088	0.088	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.030	0.025	32.435	-0.298	-0.298	0.000	0.000	0.000	0.000
329	A	329	HIS	0	-0.034	-0.013	31.635	-0.419	-0.419	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.030	-0.002	31.382	-0.139	-0.139	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.034	-0.023	26.645	-0.392	-0.392	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.965	0.998	27.075	9.317	9.317	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.000	-0.001	28.137	-0.229	-0.229	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.010	-0.001	23.163	-0.104	-0.104	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.021	0.009	23.586	-0.466	-0.466	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.922	-0.982	24.363	-10.312	-10.312	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.017	-0.017	25.258	-0.067	-0.067	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.014	-0.018	18.907	-0.279	-0.279	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.003	0.023	21.477	-0.310	-0.310	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.914	-0.959	23.729	-10.701	-10.701	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.006	0.002	21.559	0.260	0.260	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.033	-0.016	20.978	-0.510	-0.510	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.942	-0.956	19.181	-13.548	-13.548	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.080	-0.057	17.277	-0.220	-0.220	0.000	0.000	0.000	0.000
345	A	345	TYR	0	0.023	0.029	10.021	-0.496	-0.496	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.000	-0.030	14.661	0.015	0.015	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.015	-0.015	10.778	-1.171	-1.171	0.000	0.000	0.000	0.000
348	A	348	ILE	0	0.014	0.013	13.830	0.796	0.796	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.038	0.010	14.818	-1.539	-1.539	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.002	0.005	16.094	1.071	1.071	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.019	0.002	18.845	0.213	0.213	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.881	-0.947	21.516	-12.482	-12.482	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.059	-0.021	20.201	0.367	0.367	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.048	0.036	18.940	0.101	0.101	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.048	0.027	20.826	0.467	0.467	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.035	-0.022	24.449	0.530	0.530	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.022	0.013	20.944	0.449	0.449	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.908	-0.964	21.348	-14.380	-14.380	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.831	0.925	25.002	10.511	10.511	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.046	-0.040	27.043	0.533	0.533	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.002	0.011	27.621	0.229	0.229	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.048	-0.034	24.173	0.025	0.025	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.045	0.015	21.094	-0.462	-0.462	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.937	-0.968	20.005	-14.844	-14.844	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.831	0.919	21.375	12.627	12.627	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.012	0.011	17.157	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.826	-0.877	13.383	-18.781	-18.781	0.000	0.000	0.000	0.000
368	A	368	HIS	0	-0.080	-0.064	10.018	-0.843	-0.843	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.028	0.024	13.262	0.713	0.713	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.076	-0.045	11.176	-0.225	-0.225	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.040	-0.061	12.597	1.660	1.660	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.014	-0.013	13.343	1.128	1.128	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.015	0.002	14.326	0.967	0.967	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.002	-0.007	16.690	-0.228	-0.228	0.000	0.000	0.000	0.000
375	A	375	ALA	0	0.010	0.009	13.012	-0.254	-0.254	0.000	0.000	0.000	0.000
376	A	376	SER	0	0.040	-0.012	11.857	-1.215	-1.215	0.000	0.000	0.000	0.000
377	A	377	LEU	0	-0.035	-0.009	12.745	-0.705	-0.705	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.776	-0.875	14.708	-17.814	-17.814	0.000	0.000	0.000	0.000
379	A	379	PHE	0	0.027	0.010	5.032	-0.017	-0.017	0.000	0.000	0.000	0.000
380	A	380	MET	0	0.003	0.003	10.708	-0.075	-0.075	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.885	-0.932	12.274	-16.357	-16.357	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.003	0.012	11.100	0.837	0.837	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.748	0.879	12.184	17.952	17.952	0.000	0.000	0.000	0.000
384	A	384	GLN	0	0.029	0.010	9.502	-3.304	-3.304	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.015	0.000	9.883	2.014	2.014	0.000	0.000	0.000	0.000
386	A	386	PRO	0	0.024	0.012	11.112	-1.573	-1.573	0.000	0.000	0.000	0.000
387	A	387	GLY	0	0.033	0.014	12.902	-0.265	-0.265	0.000	0.000	0.000	0.000
388	A	388	VAL	0	-0.033	-0.021	6.348	-1.011	-1.011	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.046	-0.032	8.638	-2.152	-2.152	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.016	-0.010	10.418	-0.151	-0.151	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.020	0.003	7.825	1.161	1.161	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.807	-0.898	10.265	-22.808	-22.808	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.866	-0.924	7.822	-40.016	-40.016	0.000	0.000	0.000	0.000
394	A	394	LYS	0	-0.062	-0.014	5.789	14.760	14.760	0.000	0.000	0.000	0.000

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