FMO DATABASE

FMODB ID: P3NRL

Calculation Name: 2GF3-B-Xray13

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide

ligand 3-letter code: FAD

PDB ID: 2GF3

Chain ID: B

ChEMBL ID:

UniProt ID: P40859

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandCharge	CL-=-1,PO4=-2,FOA=-1,FAD=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6824482.33769
FMO2-HF: Nuclear repulsion	6669216.881004
FMO2-HF: Total energy	-155265.456686
FMO2-MP2: Total energy	-155716.639483

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:1:SER)

Summations of interaction energy for fragment #1(B:1: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.
-277.941	-285.501	23.76	-8.193	-8.005	-0.082

Interaction energy analysis for fragmet #1(B:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.785 / q_NPA : 0.883

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	3	HIS	0	0.078	0.056	3.803	-4.544	-3.332	-0.016	-0.477	-0.718	-0.001
4	B	4	PHE	0	-0.062	-0.053	6.168	3.472	3.472	0.000	0.000	0.000	0.000
5	B	5	ASP	-1	-0.776	-0.868	9.213	-22.796	-22.796	0.000	0.000	0.000	0.000
6	B	6	VAL	0	-0.003	-0.014	12.393	0.446	0.446	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.012	-0.006	6.922	-1.108	-1.108	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.015	0.000	11.513	1.414	1.414	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.014	-0.001	12.270	-0.933	-0.933	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.025	0.018	14.788	1.189	1.189	0.000	0.000	0.000	0.000
11	B	11	ALA	0	-0.011	-0.008	17.293	0.377	0.377	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.059	0.017	19.156	0.517	0.517	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.010	-0.032	22.837	-0.115	-0.115	0.000	0.000	0.000	0.000
14	B	14	MET	0	0.015	0.027	23.337	0.062	0.062	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.061	0.038	19.876	-0.102	-0.102	0.000	0.000	0.000	0.000
16	B	16	MET	0	-0.044	-0.008	19.931	-0.794	-0.794	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.026	0.027	21.504	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	18	ALA	0	0.029	0.006	20.122	0.083	0.083	0.000	0.000	0.000	0.000
19	B	19	GLY	0	-0.006	-0.003	18.427	-0.324	-0.324	0.000	0.000	0.000	0.000
20	B	20	TYR	0	-0.087	-0.072	19.295	-0.256	-0.256	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.015	-0.012	22.415	0.033	0.033	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.010	0.004	16.851	0.230	0.230	0.000	0.000	0.000	0.000
23	B	23	ALA	0	0.020	0.009	18.999	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.874	0.931	19.955	11.663	11.663	0.000	0.000	0.000	0.000
25	B	25	GLN	0	-0.068	-0.028	22.007	0.663	0.663	0.000	0.000	0.000	0.000
26	B	26	GLY	0	-0.048	-0.017	20.432	0.053	0.053	0.000	0.000	0.000	0.000
27	B	27	VAL	0	0.012	0.026	15.804	-0.665	-0.665	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.840	0.935	9.242	32.123	32.123	0.000	0.000	0.000	0.000
29	B	29	THR	0	0.022	-0.008	12.940	-1.162	-1.162	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.054	-0.012	7.748	-0.102	-0.102	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.003	-0.001	11.724	0.636	0.636	0.000	0.000	0.000	0.000
32	B	32	VAL	0	0.006	-0.002	10.338	-0.598	-0.598	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.821	-0.920	13.515	-14.798	-14.798	0.000	0.000	0.000	0.000
34	B	34	ALA	0	0.038	0.024	16.246	-0.573	-0.573	0.000	0.000	0.000	0.000
35	B	35	PHE	0	-0.037	-0.023	17.941	0.488	0.488	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.843	-0.922	18.960	-15.670	-15.670	0.000	0.000	0.000	0.000
37	B	37	PRO	0	-0.060	0.016	19.760	0.775	0.775	0.000	0.000	0.000	0.000
38	B	38	PRO	0	0.003	-0.013	22.824	-0.228	-0.228	0.000	0.000	0.000	0.000
39	B	39	HIS	0	0.045	0.004	22.567	0.540	0.540	0.000	0.000	0.000	0.000
40	B	40	THR	0	0.007	-0.019	26.516	0.098	0.098	0.000	0.000	0.000	0.000
41	B	41	ASN	0	0.024	0.012	25.185	0.722	0.722	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.010	0.005	26.278	-0.181	-0.181	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.033	-0.049	27.042	0.238	0.238	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.015	0.019	24.494	0.269	0.269	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.028	0.042	29.833	-0.060	-0.060	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.010	-0.002	31.838	0.183	0.183	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.945	-0.961	34.476	-8.374	-8.374	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.004	0.010	35.640	-0.137	-0.137	0.000	0.000	0.000	0.000
49	B	49	ARG	1	0.769	0.863	32.368	9.454	9.454	0.000	0.000	0.000	0.000
50	B	50	ILE	0	0.063	0.051	37.059	0.019	0.019	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.071	-0.037	36.451	-0.276	-0.276	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.837	0.891	39.165	7.877	7.877	0.000	0.000	0.000	0.000
53	B	53	HIS	0	-0.051	-0.053	40.323	-0.111	-0.111	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.012	-0.003	42.433	-0.076	-0.076	0.000	0.000	0.000	0.000
55	B	55	TYR	0	-0.042	-0.076	37.503	-0.087	-0.087	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.065	0.035	43.315	0.027	0.027	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.814	-0.899	39.513	-7.785	-7.785	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.026	0.014	41.883	-0.057	-0.057	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.806	0.881	41.727	6.494	6.494	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.888	-0.947	39.335	-7.783	-7.783	0.000	0.000	0.000	0.000
61	B	61	TYR	0	-0.055	-0.072	35.008	-0.361	-0.361	0.000	0.000	0.000	0.000
62	B	62	VAL	0	-0.023	-0.004	38.227	-0.178	-0.178	0.000	0.000	0.000	0.000
63	B	63	PRO	0	0.004	0.003	38.063	-0.087	-0.087	0.000	0.000	0.000	0.000
64	B	64	LEU	0	0.062	0.037	31.556	-0.128	-0.128	0.000	0.000	0.000	0.000
65	B	65	ALA	0	0.015	0.011	35.232	-0.219	-0.219	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.012	-0.006	37.454	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.829	0.903	31.802	9.576	9.576	0.000	0.000	0.000	0.000
68	B	68	SER	0	-0.002	-0.023	33.230	-0.286	-0.286	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.013	0.019	34.308	-0.069	-0.069	0.000	0.000	0.000	0.000
70	B	70	GLU	-1	-0.935	-0.964	36.398	-8.433	-8.433	0.000	0.000	0.000	0.000
71	B	71	LEU	0	-0.008	-0.003	30.257	-0.086	-0.086	0.000	0.000	0.000	0.000
72	B	72	TRP	0	-0.043	-0.025	29.933	-0.288	-0.288	0.000	0.000	0.000	0.000
73	B	73	TYR	0	-0.024	-0.019	34.580	0.082	0.082	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.999	-0.993	32.708	-9.584	-9.584	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.010	0.003	29.406	-0.079	-0.079	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.818	-0.924	32.694	-8.621	-8.621	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.884	0.941	35.886	8.321	8.321	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.889	-0.898	30.064	-10.650	-10.650	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.037	-0.005	30.784	-0.227	-0.227	0.000	0.000	0.000	0.000
80	B	80	HIS	0	0.000	0.002	30.725	0.354	0.354	0.000	0.000	0.000	0.000
81	B	81	HIS	0	-0.104	-0.061	29.497	0.514	0.514	0.000	0.000	0.000	0.000
82	B	82	LYS	1	0.946	0.983	34.221	7.915	7.915	0.000	0.000	0.000	0.000
83	B	83	ILE	0	0.005	-0.009	32.269	-0.226	-0.226	0.000	0.000	0.000	0.000
84	B	84	PHE	0	-0.035	-0.028	35.828	-0.036	-0.036	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.011	-0.003	38.900	0.094	0.094	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.870	0.962	42.562	6.723	6.723	0.000	0.000	0.000	0.000
87	B	87	THR	0	0.017	-0.005	44.487	0.049	0.049	0.000	0.000	0.000	0.000
88	B	88	GLY	0	0.027	0.042	46.184	0.169	0.169	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.065	-0.040	43.662	-0.109	-0.109	0.000	0.000	0.000	0.000
90	B	90	LEU	0	-0.008	0.004	47.090	0.073	0.073	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.003	0.006	47.187	-0.114	-0.114	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.032	-0.005	49.857	0.116	0.116	0.000	0.000	0.000	0.000
93	B	93	GLY	0	0.064	0.025	51.927	-0.142	-0.142	0.000	0.000	0.000	0.000
94	B	94	PRO	0	0.016	0.022	54.270	0.105	0.105	0.000	0.000	0.000	0.000
95	B	95	LYS	1	0.914	0.943	56.855	5.209	5.209	0.000	0.000	0.000	0.000
96	B	96	GLY	0	-0.075	-0.037	57.714	0.062	0.062	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.944	-0.963	56.267	-5.485	-5.485	0.000	0.000	0.000	0.000
98	B	98	SER	0	-0.020	-0.034	50.640	-0.105	-0.105	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.023	0.001	49.140	0.022	0.022	0.000	0.000	0.000	0.000
100	B	100	PHE	0	0.008	0.017	43.487	-0.068	-0.068	0.000	0.000	0.000	0.000
101	B	101	VAL	0	0.035	0.012	48.086	-0.069	-0.069	0.000	0.000	0.000	0.000
102	B	102	ALA	0	-0.006	-0.005	50.806	0.020	0.020	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.727	-0.848	45.690	-6.805	-6.805	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.030	-0.017	47.068	-0.123	-0.123	0.000	0.000	0.000	0.000
105	B	105	MET	0	-0.070	-0.044	48.145	0.037	0.037	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.920	-0.965	50.168	-6.035	-6.035	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.008	0.008	45.576	-0.020	-0.020	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.005	-0.011	47.615	-0.045	-0.045	0.000	0.000	0.000	0.000
109	B	109	LYS	1	0.888	0.950	49.378	5.806	5.806	0.000	0.000	0.000	0.000
110	B	110	GLU	-1	-0.909	-0.953	46.839	-6.717	-6.717	0.000	0.000	0.000	0.000
111	B	111	HIS	0	-0.032	-0.022	43.522	-0.046	-0.046	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.076	-0.028	47.783	0.019	0.019	0.000	0.000	0.000	0.000
113	B	113	LEU	0	-0.018	0.005	45.242	-0.025	-0.025	0.000	0.000	0.000	0.000
114	B	114	THR	0	-0.071	-0.042	49.305	0.148	0.148	0.000	0.000	0.000	0.000
115	B	115	VAL	0	-0.009	-0.011	50.011	-0.115	-0.115	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.849	-0.903	52.574	-5.718	-5.718	0.000	0.000	0.000	0.000
117	B	117	LEU	0	-0.047	-0.035	54.818	-0.088	-0.088	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.040	-0.013	56.185	0.077	0.077	0.000	0.000	0.000	0.000
119	B	119	GLU	-1	-0.973	-1.005	58.602	-5.241	-5.241	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.080	0.047	60.859	0.076	0.076	0.000	0.000	0.000	0.000
121	B	121	ASP	-1	-0.825	-0.932	61.660	-5.004	-5.004	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-0.927	-0.957	61.758	-5.151	-5.151	0.000	0.000	0.000	0.000
123	B	123	ILE	0	-0.027	-0.015	56.709	-0.065	-0.065	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.053	0.035	59.048	-0.158	-0.158	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.795	0.898	60.964	4.867	4.867	0.000	0.000	0.000	0.000
126	B	126	ARG	1	0.837	0.933	55.230	5.789	5.789	0.000	0.000	0.000	0.000
127	B	127	TRP	0	0.006	-0.003	53.991	-0.028	-0.028	0.000	0.000	0.000	0.000
128	B	128	PRO	0	0.025	0.011	57.789	0.003	0.003	0.000	0.000	0.000	0.000
129	B	129	GLY	0	0.018	0.000	57.096	-0.084	-0.084	0.000	0.000	0.000	0.000
130	B	130	ILE	0	-0.017	0.018	53.890	-0.083	-0.083	0.000	0.000	0.000	0.000
131	B	131	THR	0	-0.045	-0.032	57.286	0.098	0.098	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.025	-0.002	56.583	-0.047	-0.047	0.000	0.000	0.000	0.000
133	B	133	PRO	0	0.065	0.027	59.177	0.101	0.101	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.927	-0.978	61.598	-4.833	-4.833	0.000	0.000	0.000	0.000
135	B	135	ASN	0	0.004	0.004	61.019	0.023	0.023	0.000	0.000	0.000	0.000
136	B	136	TYR	0	0.053	0.039	55.542	-0.116	-0.116	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.016	-0.001	56.716	0.050	0.050	0.000	0.000	0.000	0.000
138	B	138	ALA	0	0.013	-0.008	54.287	-0.105	-0.105	0.000	0.000	0.000	0.000
139	B	139	ILE	0	0.003	0.011	50.464	0.096	0.096	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.024	-0.010	50.313	-0.113	-0.113	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.668	-0.796	45.233	-7.090	-7.090	0.000	0.000	0.000	0.000
142	B	142	PRO	0	0.024	0.002	48.125	-0.130	-0.130	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.025	-0.042	45.711	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.023	-0.025	43.259	-0.210	-0.210	0.000	0.000	0.000	0.000
145	B	145	GLY	0	-0.027	-0.015	42.351	0.141	0.141	0.000	0.000	0.000	0.000
146	B	146	VAL	0	-0.032	-0.005	39.799	-0.128	-0.128	0.000	0.000	0.000	0.000
147	B	147	LEU	0	0.014	0.011	34.212	-0.026	-0.026	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.007	0.006	35.557	0.031	0.031	0.000	0.000	0.000	0.000
149	B	149	SER	0	-0.007	-0.016	31.380	-0.151	-0.151	0.000	0.000	0.000	0.000
150	B	150	GLU	-1	-0.829	-0.932	29.527	-10.312	-10.312	0.000	0.000	0.000	0.000
151	B	151	ASN	0	-0.015	-0.021	29.203	-0.555	-0.555	0.000	0.000	0.000	0.000
152	B	152	CYS	0	-0.032	0.007	29.876	-0.177	-0.177	0.000	0.000	0.000	0.000
153	B	153	ILE	0	-0.015	-0.005	24.167	-0.328	-0.328	0.000	0.000	0.000	0.000
154	B	154	ARG	1	0.967	0.995	25.104	10.251	10.251	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.041	0.026	25.971	-0.344	-0.344	0.000	0.000	0.000	0.000
156	B	156	TYR	0	0.012	-0.003	24.196	-0.234	-0.234	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.841	0.892	19.211	14.895	14.895	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.876	-0.931	21.891	-12.092	-12.092	0.000	0.000	0.000	0.000
159	B	159	LEU	0	-0.027	-0.015	23.894	-0.245	-0.245	0.000	0.000	0.000	0.000
160	B	160	ALA	0	0.005	-0.006	19.801	-0.213	-0.213	0.000	0.000	0.000	0.000
161	B	161	GLU	-1	-0.898	-0.947	18.222	-17.246	-17.246	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.054	-0.012	19.942	-0.343	-0.343	0.000	0.000	0.000	0.000
163	B	163	ARG	1	0.883	0.947	21.640	12.755	12.755	0.000	0.000	0.000	0.000
164	B	164	GLY	0	-0.016	0.001	17.930	-0.338	-0.338	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.025	-0.006	15.649	-1.658	-1.658	0.000	0.000	0.000	0.000
166	B	166	LYS	1	0.869	0.937	11.512	22.556	22.556	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.067	0.030	13.635	-0.615	-0.615	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.050	-0.016	8.939	-0.219	-0.219	0.000	0.000	0.000	0.000
169	B	169	THR	0	0.008	-0.004	13.023	0.102	0.102	0.000	0.000	0.000	0.000
170	B	170	HIS	0	-0.030	-0.001	15.016	-0.873	-0.873	0.000	0.000	0.000	0.000
171	B	171	THR	0	-0.047	-0.043	10.770	-1.193	-1.193	0.000	0.000	0.000	0.000
172	B	172	ARG	1	0.821	0.885	14.172	15.496	15.496	0.000	0.000	0.000	0.000
173	B	173	VAL	0	0.003	0.000	11.269	-0.715	-0.715	0.000	0.000	0.000	0.000
174	B	174	GLU	-1	-0.980	-0.991	13.131	-18.604	-18.604	0.000	0.000	0.000	0.000
175	B	175	ASP	-1	-0.901	-0.958	12.613	-19.095	-19.095	0.000	0.000	0.000	0.000
176	B	176	PHE	0	-0.068	-0.050	11.296	-2.167	-2.167	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.930	-0.949	9.542	-25.603	-25.603	0.000	0.000	0.000	0.000
178	B	178	ILE	0	-0.013	-0.007	10.669	-2.005	-2.005	0.000	0.000	0.000	0.000
179	B	179	SER	0	0.043	0.035	12.778	0.769	0.769	0.000	0.000	0.000	0.000
180	B	180	PRO	0	-0.018	-0.036	14.349	0.167	0.167	0.000	0.000	0.000	0.000
181	B	181	ASP	-1	-0.959	-0.978	13.786	-21.180	-21.180	0.000	0.000	0.000	0.000
182	B	182	SER	0	-0.062	-0.019	9.445	-2.080	-2.080	0.000	0.000	0.000	0.000
183	B	183	VAL	0	0.017	0.029	9.475	1.225	1.225	0.000	0.000	0.000	0.000
184	B	184	LYS	1	0.859	0.905	4.901	34.186	34.186	0.000	0.000	0.000	0.000
185	B	185	ILE	0	0.003	0.014	6.242	3.956	3.956	0.000	0.000	0.000	0.000
186	B	186	GLU	-1	-0.824	-0.903	5.807	-50.203	-50.203	0.000	0.000	0.000	0.000
187	B	187	THR	0	-0.012	-0.025	6.867	4.553	4.553	0.000	0.000	0.000	0.000
188	B	188	ALA	0	0.032	0.015	8.094	-2.342	-2.342	0.000	0.000	0.000	0.000
189	B	189	ASN	0	-0.010	-0.008	8.499	0.077	0.077	0.000	0.000	0.000	0.000
190	B	190	GLY	0	0.005	0.011	4.467	-2.377	-2.339	-0.001	-0.006	-0.032	0.000
191	B	191	SER	0	-0.022	-0.019	2.247	2.263	3.324	1.082	-0.771	-1.372	-0.008
192	B	192	TYR	0	-0.053	-0.032	1.873	-40.953	-51.305	22.685	-6.822	-5.511	-0.072
193	B	193	THR	0	0.023	0.007	3.126	1.604	2.106	0.011	-0.117	-0.395	-0.001
194	B	194	ALA	0	-0.014	-0.007	5.341	0.101	0.080	-0.001	0.000	0.023	0.000
195	B	195	ASP	-1	-0.851	-0.917	8.899	-23.625	-23.625	0.000	0.000	0.000	0.000
196	B	196	LYS	1	0.825	0.918	12.356	18.878	18.878	0.000	0.000	0.000	0.000
197	B	197	LEU	0	0.008	0.014	11.614	-1.758	-1.758	0.000	0.000	0.000	0.000
198	B	198	ILE	0	0.010	0.014	13.893	1.431	1.431	0.000	0.000	0.000	0.000
199	B	199	VAL	0	-0.007	-0.001	15.790	-0.997	-0.997	0.000	0.000	0.000	0.000
200	B	200	SER	0	-0.007	-0.014	17.806	0.904	0.904	0.000	0.000	0.000	0.000
201	B	201	MET	0	-0.025	-0.010	17.965	-0.224	-0.224	0.000	0.000	0.000	0.000
202	B	202	GLY	0	0.001	0.006	20.772	0.380	0.380	0.000	0.000	0.000	0.000
203	B	203	ALA	0	0.055	0.020	24.537	0.031	0.031	0.000	0.000	0.000	0.000
204	B	204	TRP	0	-0.034	-0.035	21.555	0.277	0.277	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.017	0.011	21.517	-1.040	-1.040	0.000	0.000	0.000	0.000
206	B	206	SER	0	-0.038	-0.032	23.175	0.056	0.056	0.000	0.000	0.000	0.000
207	B	207	LYS	1	0.776	0.868	23.485	12.544	12.544	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.022	-0.034	18.220	-0.106	-0.106	0.000	0.000	0.000	0.000
209	B	209	LEU	0	0.067	0.053	19.511	-0.737	-0.737	0.000	0.000	0.000	0.000
210	B	210	SER	0	0.030	0.024	21.303	-0.380	-0.380	0.000	0.000	0.000	0.000
211	B	211	LYS	1	0.870	0.941	16.763	16.750	16.750	0.000	0.000	0.000	0.000
212	B	212	LEU	0	-0.020	-0.010	15.504	-0.878	-0.878	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.006	-0.007	18.898	0.612	0.612	0.000	0.000	0.000	0.000
214	B	214	LEU	0	0.007	0.019	21.990	0.503	0.503	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.910	-0.938	24.319	-10.776	-10.776	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.016	-0.011	25.987	0.296	0.296	0.000	0.000	0.000	0.000
217	B	217	PRO	0	-0.021	0.001	29.051	-0.132	-0.132	0.000	0.000	0.000	0.000
218	B	218	LEU	0	0.000	-0.008	26.608	-0.026	-0.026	0.000	0.000	0.000	0.000
219	B	219	GLN	0	-0.035	-0.019	30.638	0.061	0.061	0.000	0.000	0.000	0.000
220	B	220	PRO	0	-0.039	-0.022	29.135	0.156	0.156	0.000	0.000	0.000	0.000
221	B	221	TYR	0	0.015	0.003	31.772	0.323	0.323	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.748	0.846	34.220	8.023	8.023	0.000	0.000	0.000	0.000
223	B	223	GLN	0	-0.003	-0.017	35.742	0.226	0.226	0.000	0.000	0.000	0.000
224	B	224	VAL	0	-0.002	0.010	36.952	-0.231	-0.231	0.000	0.000	0.000	0.000
225	B	225	VAL	0	-0.037	-0.016	38.486	0.074	0.074	0.000	0.000	0.000	0.000
226	B	226	GLY	0	0.032	0.014	41.056	-0.094	-0.094	0.000	0.000	0.000	0.000
227	B	227	PHE	0	-0.057	-0.027	39.633	-0.048	-0.048	0.000	0.000	0.000	0.000
228	B	228	PHE	0	0.056	0.021	45.106	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	229	GLU	-1	-0.875	-0.930	48.880	-6.349	-6.349	0.000	0.000	0.000	0.000
230	B	230	SER	0	-0.020	-0.026	51.080	0.055	0.055	0.000	0.000	0.000	0.000
231	B	231	ASP	-1	-0.806	-0.865	53.402	-5.494	-5.494	0.000	0.000	0.000	0.000
232	B	232	GLU	-1	-0.768	-0.886	51.154	-6.405	-6.405	0.000	0.000	0.000	0.000
233	B	233	SER	0	-0.145	-0.086	54.803	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	LYS	1	0.853	0.920	56.600	5.439	5.439	0.000	0.000	0.000	0.000
235	B	235	TYR	0	-0.006	-0.026	51.695	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	236	SER	0	0.016	0.032	50.584	-0.205	-0.205	0.000	0.000	0.000	0.000
237	B	237	ASN	0	0.006	-0.019	47.304	0.007	0.007	0.000	0.000	0.000	0.000
238	B	238	ASP	-1	-0.961	-0.982	49.430	-6.450	-6.450	0.000	0.000	0.000	0.000
239	B	239	ILE	0	-0.119	-0.049	51.924	0.117	0.117	0.000	0.000	0.000	0.000
240	B	240	ASP	-1	-0.930	-0.958	51.790	-6.041	-6.041	0.000	0.000	0.000	0.000
241	B	241	PHE	0	-0.031	-0.009	50.163	0.023	0.023	0.000	0.000	0.000	0.000
242	B	242	PRO	0	-0.012	0.000	49.022	-0.149	-0.149	0.000	0.000	0.000	0.000
243	B	243	GLY	0	0.020	0.004	45.295	-0.048	-0.048	0.000	0.000	0.000	0.000
244	B	244	PHE	0	-0.030	-0.012	45.851	0.119	0.119	0.000	0.000	0.000	0.000
245	B	245	MET	0	-0.047	-0.020	41.751	-0.231	-0.231	0.000	0.000	0.000	0.000
246	B	246	VAL	0	-0.024	-0.006	46.131	0.066	0.066	0.000	0.000	0.000	0.000
247	B	247	GLU	-1	-0.834	-0.882	48.401	-6.638	-6.638	0.000	0.000	0.000	0.000
248	B	248	VAL	0	-0.009	0.001	50.317	0.133	0.133	0.000	0.000	0.000	0.000
249	B	249	PRO	0	0.064	0.020	52.138	-0.101	-0.101	0.000	0.000	0.000	0.000
250	B	250	ASN	0	0.008	0.013	51.705	-0.040	-0.040	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.005	0.014	48.120	-0.146	-0.146	0.000	0.000	0.000	0.000
252	B	252	ILE	0	0.020	0.015	44.515	0.056	0.056	0.000	0.000	0.000	0.000
253	B	253	TYR	0	-0.014	-0.004	45.511	-0.152	-0.152	0.000	0.000	0.000	0.000
254	B	254	TYR	0	-0.026	-0.017	39.278	-0.021	-0.021	0.000	0.000	0.000	0.000
255	B	255	GLY	0	0.028	-0.002	44.477	-0.024	-0.024	0.000	0.000	0.000	0.000
256	B	256	PHE	0	-0.056	-0.032	39.493	-0.125	-0.125	0.000	0.000	0.000	0.000
257	B	257	PRO	0	0.064	0.043	45.158	0.051	0.051	0.000	0.000	0.000	0.000
258	B	258	SER	0	-0.078	-0.049	45.973	-0.235	-0.235	0.000	0.000	0.000	0.000
259	B	259	PHE	0	0.032	-0.020	42.706	0.061	0.061	0.000	0.000	0.000	0.000
260	B	260	GLY	0	0.005	-0.009	45.414	-0.090	-0.090	0.000	0.000	0.000	0.000
261	B	261	GLY	0	0.021	0.020	47.167	-0.014	-0.014	0.000	0.000	0.000	0.000
262	B	262	CYS	0	-0.100	-0.028	43.721	-0.026	-0.026	0.000	0.000	0.000	0.000
263	B	263	GLY	0	0.035	0.015	45.802	-0.048	-0.048	0.000	0.000	0.000	0.000
264	B	264	LEU	0	0.026	0.026	46.277	-0.168	-0.168	0.000	0.000	0.000	0.000
265	B	265	LYS	1	0.807	0.915	38.029	8.265	8.265	0.000	0.000	0.000	0.000
266	B	266	LEU	0	-0.005	0.001	44.750	0.024	0.024	0.000	0.000	0.000	0.000
267	B	267	GLY	0	0.016	-0.008	42.174	-0.149	-0.149	0.000	0.000	0.000	0.000
268	B	268	TYR	0	-0.026	-0.021	43.060	0.090	0.090	0.000	0.000	0.000	0.000
269	B	269	HIS	0	-0.007	0.002	38.259	-0.211	-0.211	0.000	0.000	0.000	0.000
270	B	270	THR	0	0.041	0.012	40.913	-0.164	-0.164	0.000	0.000	0.000	0.000
271	B	271	PHE	0	-0.023	0.007	42.928	0.012	0.012	0.000	0.000	0.000	0.000
272	B	272	GLY	0	0.065	0.035	39.311	-0.086	-0.086	0.000	0.000	0.000	0.000
273	B	273	GLN	0	0.011	0.020	38.463	-0.125	-0.125	0.000	0.000	0.000	0.000
274	B	274	LYS	1	0.936	0.978	36.274	7.899	7.899	0.000	0.000	0.000	0.000
275	B	275	ILE	0	-0.053	-0.017	31.409	0.072	0.072	0.000	0.000	0.000	0.000
276	B	276	ASP	-1	-0.743	-0.856	28.194	-11.575	-11.575	0.000	0.000	0.000	0.000
277	B	277	PRO	0	0.044	-0.012	26.108	0.196	0.196	0.000	0.000	0.000	0.000
278	B	278	ASP	-1	-0.782	-0.842	24.391	-13.435	-13.435	0.000	0.000	0.000	0.000
279	B	279	THR	0	-0.070	-0.046	27.238	0.185	0.185	0.000	0.000	0.000	0.000
280	B	280	ILE	0	-0.018	0.012	30.264	0.367	0.367	0.000	0.000	0.000	0.000
281	B	281	ASN	0	0.056	0.031	32.580	-0.197	-0.197	0.000	0.000	0.000	0.000
282	B	282	ARG	1	0.887	0.927	27.660	11.131	11.131	0.000	0.000	0.000	0.000
283	B	283	GLU	-1	-0.921	-0.944	34.500	-8.091	-8.091	0.000	0.000	0.000	0.000
284	B	284	PHE	0	-0.028	-0.037	37.800	0.048	0.048	0.000	0.000	0.000	0.000
285	B	285	GLY	0	0.036	0.007	40.454	0.081	0.081	0.000	0.000	0.000	0.000
286	B	286	VAL	0	-0.061	-0.013	39.802	0.141	0.141	0.000	0.000	0.000	0.000
287	B	287	TYR	0	-0.067	-0.020	39.204	-0.054	-0.054	0.000	0.000	0.000	0.000
288	B	288	PRO	0	0.035	0.010	44.432	0.000	0.000	0.000	0.000	0.000	0.000
289	B	289	GLU	-1	-0.863	-0.954	45.596	-6.930	-6.930	0.000	0.000	0.000	0.000
290	B	290	ASP	-1	-0.780	-0.859	42.051	-7.746	-7.746	0.000	0.000	0.000	0.000
291	B	291	GLU	-1	-0.825	-0.915	44.672	-6.570	-6.570	0.000	0.000	0.000	0.000
292	B	292	SER	0	-0.029	-0.017	47.481	0.100	0.100	0.000	0.000	0.000	0.000
293	B	293	ASN	0	0.063	0.026	46.163	0.240	0.240	0.000	0.000	0.000	0.000
294	B	294	LEU	0	-0.053	-0.019	44.350	0.025	0.025	0.000	0.000	0.000	0.000
295	B	295	ARG	1	0.783	0.857	48.689	6.342	6.342	0.000	0.000	0.000	0.000
296	B	296	ALA	0	0.029	0.031	52.107	0.104	0.104	0.000	0.000	0.000	0.000
297	B	297	PHE	0	0.010	0.010	50.656	0.072	0.072	0.000	0.000	0.000	0.000
298	B	298	LEU	0	-0.031	-0.037	49.801	0.083	0.083	0.000	0.000	0.000	0.000
299	B	299	GLU	-1	-1.005	-1.008	53.555	-5.565	-5.565	0.000	0.000	0.000	0.000
300	B	300	GLU	-1	-0.924	-0.942	56.308	-5.318	-5.318	0.000	0.000	0.000	0.000
301	B	301	TYR	0	-0.010	-0.018	54.268	0.047	0.047	0.000	0.000	0.000	0.000
302	B	302	MET	0	-0.091	-0.039	51.006	-0.042	-0.042	0.000	0.000	0.000	0.000
303	B	303	PRO	0	0.060	0.042	55.141	-0.072	-0.072	0.000	0.000	0.000	0.000
304	B	304	GLY	0	-0.019	-0.014	57.433	0.028	0.028	0.000	0.000	0.000	0.000
305	B	305	ALA	0	-0.012	-0.023	51.742	-0.029	-0.029	0.000	0.000	0.000	0.000
306	B	306	ASN	0	0.071	0.037	52.104	-0.272	-0.272	0.000	0.000	0.000	0.000
307	B	307	GLY	0	0.030	0.029	53.395	0.090	0.090	0.000	0.000	0.000	0.000
308	B	308	GLU	-1	-0.944	-0.976	50.630	-6.256	-6.256	0.000	0.000	0.000	0.000
309	B	309	LEU	0	-0.006	0.011	45.101	-0.085	-0.085	0.000	0.000	0.000	0.000
310	B	310	LYS	1	0.839	0.923	46.147	6.691	6.691	0.000	0.000	0.000	0.000
311	B	311	ARG	1	0.927	0.957	36.298	8.279	8.279	0.000	0.000	0.000	0.000
312	B	312	GLY	0	0.064	0.049	41.089	0.127	0.127	0.000	0.000	0.000	0.000
313	B	313	ALA	0	-0.088	-0.047	35.889	-0.214	-0.214	0.000	0.000	0.000	0.000
314	B	314	VAL	0	0.029	0.030	34.577	0.147	0.147	0.000	0.000	0.000	0.000
315	B	315	CYS	0	-0.079	-0.023	32.470	-0.482	-0.482	0.000	0.000	0.000	0.000
316	B	316	MET	0	0.028	0.024	27.489	0.109	0.109	0.000	0.000	0.000	0.000
317	B	317	TYR	0	-0.003	0.019	31.559	-0.350	-0.350	0.000	0.000	0.000	0.000
318	B	318	THR	0	-0.026	-0.036	27.825	-0.232	-0.232	0.000	0.000	0.000	0.000
319	B	319	LYS	1	0.929	0.979	30.898	8.226	8.226	0.000	0.000	0.000	0.000
320	B	320	THR	0	0.046	0.036	31.029	-0.124	-0.124	0.000	0.000	0.000	0.000
321	B	321	LEU	0	-0.025	-0.026	33.411	0.225	0.225	0.000	0.000	0.000	0.000
322	B	322	ASP	-1	-0.778	-0.878	35.688	-8.684	-8.684	0.000	0.000	0.000	0.000
323	B	323	GLU	-1	-0.943	-0.960	35.823	-8.005	-8.005	0.000	0.000	0.000	0.000
324	B	324	HIS	0	0.082	0.094	35.047	-0.189	-0.189	0.000	0.000	0.000	0.000
325	B	325	PHE	0	-0.022	-0.008	29.928	-0.287	-0.287	0.000	0.000	0.000	0.000
326	B	326	ILE	0	0.012	0.016	26.388	0.185	0.185	0.000	0.000	0.000	0.000
327	B	327	ILE	0	-0.043	-0.032	25.824	-0.479	-0.479	0.000	0.000	0.000	0.000
328	B	328	ASP	-1	-0.782	-0.883	24.913	-10.922	-10.922	0.000	0.000	0.000	0.000
329	B	329	LEU	0	-0.064	-0.027	21.473	-0.684	-0.684	0.000	0.000	0.000	0.000
330	B	330	HIS	0	-0.038	-0.028	19.749	0.564	0.564	0.000	0.000	0.000	0.000
331	B	331	PRO	0	0.006	0.008	22.210	-0.064	-0.064	0.000	0.000	0.000	0.000
332	B	332	GLU	-1	-0.897	-0.948	21.769	-13.161	-13.161	0.000	0.000	0.000	0.000
333	B	333	HIS	0	-0.022	-0.012	17.842	-0.661	-0.661	0.000	0.000	0.000	0.000
334	B	334	SER	0	0.026	0.005	19.978	-0.339	-0.339	0.000	0.000	0.000	0.000
335	B	335	ASN	0	-0.028	-0.014	14.692	0.900	0.900	0.000	0.000	0.000	0.000
336	B	336	VAL	0	0.022	0.007	15.227	-1.392	-1.392	0.000	0.000	0.000	0.000
337	B	337	VAL	0	-0.028	-0.003	17.490	1.023	1.023	0.000	0.000	0.000	0.000
338	B	338	ILE	0	0.008	0.003	19.211	-0.788	-0.788	0.000	0.000	0.000	0.000
339	B	339	ALA	0	0.035	0.016	21.742	0.631	0.631	0.000	0.000	0.000	0.000
340	B	340	ALA	0	-0.066	-0.057	23.466	-0.377	-0.377	0.000	0.000	0.000	0.000
341	B	341	GLY	0	0.059	0.026	25.789	0.319	0.319	0.000	0.000	0.000	0.000
342	B	342	PHE	0	0.011	-0.012	25.793	0.257	0.257	0.000	0.000	0.000	0.000
343	B	343	SER	0	0.035	0.009	30.786	0.273	0.273	0.000	0.000	0.000	0.000
344	B	344	GLY	0	0.010	0.004	33.133	0.255	0.255	0.000	0.000	0.000	0.000
345	B	345	HIS	0	0.008	0.044	34.336	0.158	0.158	0.000	0.000	0.000	0.000
346	B	346	GLY	0	0.069	0.027	31.318	0.038	0.038	0.000	0.000	0.000	0.000
347	B	347	PHE	0	-0.042	-0.027	28.828	-0.169	-0.169	0.000	0.000	0.000	0.000
348	B	348	LYS	1	0.886	0.956	31.769	8.430	8.430	0.000	0.000	0.000	0.000
349	B	349	PHE	0	0.050	0.040	31.747	0.007	0.007	0.000	0.000	0.000	0.000
350	B	350	SER	0	-0.078	-0.046	27.503	-0.328	-0.328	0.000	0.000	0.000	0.000
351	B	351	SER	0	0.037	0.031	27.594	-0.432	-0.432	0.000	0.000	0.000	0.000
352	B	352	GLY	0	0.084	0.034	28.564	-0.263	-0.263	0.000	0.000	0.000	0.000
353	B	353	VAL	0	-0.015	-0.020	25.451	-0.242	-0.242	0.000	0.000	0.000	0.000
354	B	354	GLY	0	0.027	0.008	24.095	-0.463	-0.463	0.000	0.000	0.000	0.000
355	B	355	GLU	-1	-0.788	-0.872	24.095	-10.977	-10.977	0.000	0.000	0.000	0.000
356	B	356	VAL	0	0.019	0.013	25.781	-0.307	-0.307	0.000	0.000	0.000	0.000
357	B	357	LEU	0	-0.011	-0.021	21.389	-0.332	-0.332	0.000	0.000	0.000	0.000
358	B	358	SER	0	-0.018	0.005	20.977	-0.515	-0.515	0.000	0.000	0.000	0.000
359	B	359	GLN	0	0.036	0.014	21.790	-0.339	-0.339	0.000	0.000	0.000	0.000
360	B	360	LEU	0	0.026	0.024	22.950	-0.178	-0.178	0.000	0.000	0.000	0.000
361	B	361	ALA	0	0.021	0.017	17.726	-0.319	-0.319	0.000	0.000	0.000	0.000
362	B	362	LEU	0	-0.035	-0.032	18.516	-0.622	-0.622	0.000	0.000	0.000	0.000
363	B	363	THR	0	-0.104	-0.063	20.710	0.267	0.267	0.000	0.000	0.000	0.000
364	B	364	GLY	0	-0.015	0.007	22.780	0.354	0.354	0.000	0.000	0.000	0.000
365	B	365	LYS	1	0.888	0.931	23.891	11.222	11.222	0.000	0.000	0.000	0.000
366	B	366	THR	0	0.015	-0.012	26.534	-0.283	-0.283	0.000	0.000	0.000	0.000
367	B	367	GLU	-1	-0.927	-0.948	28.896	-9.654	-9.654	0.000	0.000	0.000	0.000
368	B	368	HIS	0	-0.047	-0.022	30.889	0.567	0.567	0.000	0.000	0.000	0.000
369	B	369	ASP	-1	-0.859	-0.913	32.596	-8.857	-8.857	0.000	0.000	0.000	0.000
370	B	370	ILE	0	0.004	-0.015	28.510	0.005	0.005	0.000	0.000	0.000	0.000
371	B	371	SER	0	-0.040	-0.026	32.279	-0.118	-0.118	0.000	0.000	0.000	0.000
372	B	372	ILE	0	0.010	0.001	34.417	-0.031	-0.031	0.000	0.000	0.000	0.000
373	B	373	PHE	0	-0.037	-0.019	30.451	-0.022	-0.022	0.000	0.000	0.000	0.000
374	B	374	SER	0	-0.004	0.005	30.069	-0.332	-0.332	0.000	0.000	0.000	0.000
375	B	375	ILE	0	-0.006	-0.019	25.180	0.232	0.232	0.000	0.000	0.000	0.000
376	B	376	ASN	0	0.030	0.014	29.218	-0.064	-0.064	0.000	0.000	0.000	0.000
377	B	377	ARG	1	0.698	0.850	31.631	9.899	9.899	0.000	0.000	0.000	0.000
378	B	378	PRO	0	0.071	0.004	34.663	-0.064	-0.064	0.000	0.000	0.000	0.000
379	B	379	ALA	0	-0.042	-0.022	37.120	0.005	0.005	0.000	0.000	0.000	0.000
380	B	380	LEU	0	-0.003	0.012	29.765	0.056	0.056	0.000	0.000	0.000	0.000
381	B	381	LYS	1	0.815	0.899	33.574	8.240	8.240	0.000	0.000	0.000	0.000
382	B	382	GLU	-1	-0.890	-0.933	27.653	-11.100	-11.100	0.000	0.000	0.000	0.000
383	B	383	SER	0	-0.015	0.000	29.249	0.341	0.341	0.000	0.000	0.000	0.000
384	B	384	LEU	0	0.008	0.000	25.087	-0.346	-0.346	0.000	0.000	0.000	0.000
385	B	385	GLN	0	-0.049	-0.029	24.881	0.437	0.437	0.000	0.000	0.000	0.000
386	B	0	NME	0	-0.081	-0.029	25.503	0.464	0.464	0.000	0.000	0.000	0.000
387	B	403	CL-	-1	-0.905	-0.925	70.250	-4.649	-4.649	0.000	0.000	0.000	0.000
388	B	405	PO4	-2	-2.000	-2.000	68.478	-9.395	-9.395	0.000	0.000	0.000	0.000
389	B	406	PO4	-2	-2.000	-2.000	78.328	-8.234	-8.234	0.000	0.000	0.000	0.000
390	B	402	FOA	-1	-1.000	-1.000	64.430	-5.044	-5.044	0.000	0.000	0.000	0.000
391	B	400	FAD	-2	-2.105	-2.081	64.667	-8.520	-8.520	0.000	0.000	0.000	0.000
392	B	401	FOA	-1	-0.989	-0.994	62.861	-4.941	-4.941	0.000	0.000	0.000	0.000
393	B	404	GOL	0	0.000	0.000	66.137	0.001	0.001	0.000	0.000	0.000	0.000

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