FMO DATABASE

FMODB ID: MZY3Z

Calculation Name: 1IZN-B-Xray549

Preferred Name:

Target Type:

Ligand Name: nitrate ion

Ligand 3-letter code: NO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IZN

Chain ID: B

ChEMBL ID:

UniProt ID: P14315

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3370317.579851
FMO2-HF: Nuclear repulsion	3262549.182835
FMO2-HF: Total energy	-107768.397016
FMO2-MP2: Total energy	-108080.346463

3D Structure Molmil

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:2:SER)

Summations of interaction energy for fragment #1(B:2: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.
-96.361	-95.936	14.624	-7.473	-7.577	-0.047

Interaction energy analysis for fragmet #1(B:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / 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	4	GLN	0	0.022	0.014	3.307	9.908	11.823	0.005	-0.806	-1.114	-0.002
4	B	5	GLN	0	-0.016	-0.002	1.728	-21.984	-24.869	14.103	-6.129	-5.089	-0.049
5	B	6	LEU	0	0.067	0.048	4.491	6.945	7.208	-0.001	-0.055	-0.207	0.000
31	B	32	VAL	0	-0.066	-0.042	4.166	-3.188	-3.098	-0.001	-0.008	-0.081	0.000
33	B	34	SER	0	-0.052	-0.038	3.733	0.331	0.494	0.001	-0.077	-0.087	0.000
34	B	35	LEU	0	-0.024	-0.008	2.769	-2.559	-1.680	0.517	-0.398	-0.999	0.004
6	B	7	ASP	-1	-0.872	-0.935	6.302	-30.794	-30.794	0.000	0.000	0.000	0.000
7	B	8	CYS	0	-0.079	-0.056	7.609	4.874	4.874	0.000	0.000	0.000	0.000
8	B	9	ALA	0	0.007	0.017	7.973	3.350	3.350	0.000	0.000	0.000	0.000
9	B	10	LEU	0	0.029	0.009	9.745	3.094	3.094	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.845	-0.884	11.920	-17.877	-17.877	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.002	-0.006	12.423	1.983	1.983	0.000	0.000	0.000	0.000
12	B	13	MET	0	-0.008	-0.006	13.410	1.900	1.900	0.000	0.000	0.000	0.000
13	B	14	ARG	1	0.889	0.969	15.690	17.760	17.760	0.000	0.000	0.000	0.000
14	B	15	ARG	1	0.740	0.822	16.351	18.903	18.903	0.000	0.000	0.000	0.000
15	B	16	LEU	0	-0.008	0.006	16.187	0.953	0.953	0.000	0.000	0.000	0.000
16	B	17	PRO	0	-0.014	-0.010	19.687	0.230	0.230	0.000	0.000	0.000	0.000
17	B	18	PRO	0	0.047	0.029	21.772	-0.156	-0.156	0.000	0.000	0.000	0.000
18	B	19	GLN	0	-0.044	-0.042	22.836	-0.274	-0.274	0.000	0.000	0.000	0.000
19	B	20	GLN	0	-0.048	-0.032	22.325	0.228	0.228	0.000	0.000	0.000	0.000
20	B	21	ILE	0	0.016	0.026	18.185	-0.241	-0.241	0.000	0.000	0.000	0.000
21	B	22	GLU	-1	-0.798	-0.897	18.338	-12.845	-12.845	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.901	0.959	18.779	11.633	11.633	0.000	0.000	0.000	0.000
23	B	24	ASN	0	0.060	0.019	16.854	-0.204	-0.204	0.000	0.000	0.000	0.000
24	B	25	LEU	0	0.008	0.009	12.987	-1.001	-1.001	0.000	0.000	0.000	0.000
25	B	26	SER	0	0.035	0.019	13.744	-0.773	-0.773	0.000	0.000	0.000	0.000
26	B	27	ASP	-1	-0.917	-0.959	14.401	-16.104	-16.104	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.067	-0.036	9.581	-0.941	-0.941	0.000	0.000	0.000	0.000
28	B	29	ILE	0	-0.012	-0.005	9.704	-2.407	-2.407	0.000	0.000	0.000	0.000
29	B	30	ASP	-1	-0.917	-0.964	10.611	-17.991	-17.991	0.000	0.000	0.000	0.000
30	B	31	LEU	0	-0.096	-0.037	9.744	-0.455	-0.455	0.000	0.000	0.000	0.000
32	B	33	PRO	0	0.068	0.044	7.061	-1.088	-1.088	0.000	0.000	0.000	0.000
35	B	36	CYS	0	-0.008	0.008	6.180	1.944	1.944	0.000	0.000	0.000	0.000
36	B	37	GLU	-1	-0.798	-0.890	10.023	-17.908	-17.908	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.871	-0.930	6.216	-32.566	-32.566	0.000	0.000	0.000	0.000
38	B	39	LEU	0	-0.029	0.001	8.119	1.178	1.178	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.017	-0.005	10.617	1.525	1.525	0.000	0.000	0.000	0.000
40	B	41	SER	0	-0.035	-0.004	12.124	1.125	1.125	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.064	-0.061	11.167	0.370	0.370	0.000	0.000	0.000	0.000
42	B	43	VAL	0	-0.036	-0.009	12.483	0.275	0.275	0.000	0.000	0.000	0.000
43	B	44	ASP	-1	-0.835	-0.886	15.156	-14.315	-14.315	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.026	-0.013	17.562	0.369	0.369	0.000	0.000	0.000	0.000
45	B	46	PRO	0	-0.024	-0.019	20.865	0.408	0.408	0.000	0.000	0.000	0.000
46	B	47	LEU	0	-0.033	0.004	24.072	0.021	0.021	0.000	0.000	0.000	0.000
47	B	48	LYS	1	0.873	0.930	24.479	12.272	12.272	0.000	0.000	0.000	0.000
48	B	49	ILE	0	-0.020	-0.011	27.406	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	50	ALA	0	0.047	0.044	29.574	-0.041	-0.041	0.000	0.000	0.000	0.000
50	B	51	ARG	1	0.797	0.879	31.439	8.012	8.012	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.710	-0.804	35.056	-8.330	-8.330	0.000	0.000	0.000	0.000
52	B	53	LYS	1	0.954	0.962	36.148	8.229	8.229	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.012	0.000	38.336	0.210	0.210	0.000	0.000	0.000	0.000
54	B	55	VAL	0	-0.020	-0.011	38.902	0.168	0.168	0.000	0.000	0.000	0.000
55	B	56	GLY	0	0.025	0.022	40.339	0.127	0.127	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.830	0.938	38.001	8.057	8.057	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.825	-0.912	34.903	-8.356	-8.356	0.000	0.000	0.000	0.000
58	B	59	TYR	0	-0.020	-0.007	28.987	0.277	0.277	0.000	0.000	0.000	0.000
59	B	60	LEU	0	-0.019	-0.009	28.175	-0.056	-0.056	0.000	0.000	0.000	0.000
60	B	61	LEU	0	-0.029	0.004	24.660	-0.035	-0.035	0.000	0.000	0.000	0.000
61	B	62	CYS	0	-0.082	-0.032	21.692	-0.120	-0.120	0.000	0.000	0.000	0.000
62	B	63	ASP	-1	-0.711	-0.852	16.143	-16.780	-16.780	0.000	0.000	0.000	0.000
63	B	64	TYR	0	0.009	-0.022	16.904	0.718	0.718	0.000	0.000	0.000	0.000
64	B	65	ASN	0	-0.058	-0.039	21.018	0.132	0.132	0.000	0.000	0.000	0.000
65	B	66	ARG	1	0.762	0.859	15.549	16.912	16.912	0.000	0.000	0.000	0.000
66	B	67	ASP	-1	-0.856	-0.923	21.181	-13.070	-13.070	0.000	0.000	0.000	0.000
67	B	68	GLY	0	0.033	0.013	19.855	0.463	0.463	0.000	0.000	0.000	0.000
68	B	69	ASP	-1	-0.938	-0.972	20.015	-12.765	-12.765	0.000	0.000	0.000	0.000
69	B	70	SER	0	-0.039	-0.014	22.481	0.287	0.287	0.000	0.000	0.000	0.000
70	B	71	TYR	0	0.014	-0.016	21.508	-0.489	-0.489	0.000	0.000	0.000	0.000
71	B	72	ARG	1	0.803	0.868	26.092	11.237	11.237	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.027	-0.037	28.330	-0.077	-0.077	0.000	0.000	0.000	0.000
73	B	74	PRO	0	0.000	0.009	30.824	0.049	0.049	0.000	0.000	0.000	0.000
74	B	75	TRP	0	-0.014	-0.027	32.411	0.308	0.308	0.000	0.000	0.000	0.000
75	B	76	SER	0	-0.020	-0.048	35.553	0.043	0.043	0.000	0.000	0.000	0.000
76	B	77	ASN	0	-0.038	-0.010	31.580	-0.117	-0.117	0.000	0.000	0.000	0.000
77	B	78	LYS	1	0.929	0.965	32.734	8.482	8.482	0.000	0.000	0.000	0.000
78	B	79	TYR	0	0.021	-0.010	25.048	-0.115	-0.115	0.000	0.000	0.000	0.000
79	B	80	ASP	-1	-0.957	-0.965	29.352	-8.936	-8.936	0.000	0.000	0.000	0.000
80	B	81	PRO	0	0.084	0.034	27.220	-0.243	-0.243	0.000	0.000	0.000	0.000
81	B	82	PRO	0	-0.063	-0.017	29.139	-0.216	-0.216	0.000	0.000	0.000	0.000
82	B	83	LEU	0	-0.002	0.006	25.314	-0.115	-0.115	0.000	0.000	0.000	0.000
83	B	84	GLU	-1	-0.986	-0.990	29.712	-9.101	-9.101	0.000	0.000	0.000	0.000
84	B	85	ASP	-1	-0.954	-0.975	28.582	-9.600	-9.600	0.000	0.000	0.000	0.000
85	B	86	GLY	0	-0.020	0.003	26.387	-0.352	-0.352	0.000	0.000	0.000	0.000
86	B	87	ALA	0	0.024	0.002	23.567	0.358	0.358	0.000	0.000	0.000	0.000
87	B	88	MET	0	-0.055	-0.012	25.600	0.135	0.135	0.000	0.000	0.000	0.000
88	B	89	PRO	0	0.005	0.015	27.417	-0.161	-0.161	0.000	0.000	0.000	0.000
89	B	90	SER	0	-0.012	-0.019	28.407	0.493	0.493	0.000	0.000	0.000	0.000
90	B	91	ALA	0	0.013	-0.009	30.892	0.110	0.110	0.000	0.000	0.000	0.000
91	B	92	ARG	1	0.929	0.957	34.183	8.946	8.946	0.000	0.000	0.000	0.000
92	B	93	LEU	0	0.045	0.048	27.425	0.205	0.205	0.000	0.000	0.000	0.000
93	B	94	ARG	1	0.817	0.888	31.897	9.082	9.082	0.000	0.000	0.000	0.000
94	B	95	LYS	1	0.860	0.921	33.111	7.780	7.780	0.000	0.000	0.000	0.000
95	B	96	LEU	0	0.050	0.026	31.629	0.136	0.136	0.000	0.000	0.000	0.000
96	B	97	GLU	-1	-0.693	-0.800	28.945	-10.253	-10.253	0.000	0.000	0.000	0.000
97	B	98	VAL	0	-0.025	0.000	32.639	0.036	0.036	0.000	0.000	0.000	0.000
98	B	99	GLU	-1	-0.873	-0.930	36.027	-7.789	-7.789	0.000	0.000	0.000	0.000
99	B	100	ALA	0	0.016	0.000	32.792	0.100	0.100	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.030	-0.033	31.849	-0.032	-0.032	0.000	0.000	0.000	0.000
101	B	102	ASN	0	-0.004	0.001	35.042	0.163	0.163	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.014	0.016	36.656	0.166	0.166	0.000	0.000	0.000	0.000
103	B	104	PHE	0	0.039	-0.003	32.731	0.034	0.034	0.000	0.000	0.000	0.000
104	B	105	ASP	-1	-0.875	-0.910	35.895	-8.193	-8.193	0.000	0.000	0.000	0.000
105	B	106	GLN	0	-0.033	-0.020	38.265	0.216	0.216	0.000	0.000	0.000	0.000
106	B	107	TYR	0	-0.027	-0.038	34.554	0.123	0.123	0.000	0.000	0.000	0.000
107	B	108	ARG	1	0.792	0.857	36.010	8.143	8.143	0.000	0.000	0.000	0.000
108	B	109	ASP	-1	-0.876	-0.932	37.709	-7.540	-7.540	0.000	0.000	0.000	0.000
109	B	110	LEU	0	-0.024	-0.017	41.369	0.155	0.155	0.000	0.000	0.000	0.000
110	B	111	TYR	0	-0.072	-0.050	38.092	0.082	0.082	0.000	0.000	0.000	0.000
111	B	112	PHE	0	-0.079	-0.038	33.797	-0.058	-0.058	0.000	0.000	0.000	0.000
112	B	113	GLU	-1	-0.969	-0.962	39.292	-6.919	-6.919	0.000	0.000	0.000	0.000
113	B	114	GLY	0	0.026	0.019	40.774	0.073	0.073	0.000	0.000	0.000	0.000
114	B	115	GLY	0	-0.050	-0.035	36.910	-0.182	-0.182	0.000	0.000	0.000	0.000
115	B	116	VAL	0	-0.014	-0.008	33.402	0.150	0.150	0.000	0.000	0.000	0.000
116	B	117	SER	0	0.005	0.002	32.469	-0.116	-0.116	0.000	0.000	0.000	0.000
117	B	118	SER	0	-0.032	-0.015	29.669	0.149	0.149	0.000	0.000	0.000	0.000
118	B	119	VAL	0	-0.027	-0.004	29.087	-0.265	-0.265	0.000	0.000	0.000	0.000
119	B	120	TYR	0	0.009	-0.014	25.549	0.357	0.357	0.000	0.000	0.000	0.000
120	B	121	LEU	0	-0.039	-0.021	26.171	-0.260	-0.260	0.000	0.000	0.000	0.000
121	B	122	TRP	0	0.052	0.013	20.003	0.236	0.236	0.000	0.000	0.000	0.000
122	B	123	ASP	-1	-0.812	-0.909	24.613	-10.659	-10.659	0.000	0.000	0.000	0.000
123	B	124	LEU	0	-0.043	-0.023	20.323	-0.624	-0.624	0.000	0.000	0.000	0.000
124	B	125	ASP	-1	-0.897	-0.938	21.417	-13.596	-13.596	0.000	0.000	0.000	0.000
125	B	126	HIS	0	-0.057	-0.040	24.186	0.297	0.297	0.000	0.000	0.000	0.000
126	B	127	GLY	0	0.002	0.006	26.574	0.127	0.127	0.000	0.000	0.000	0.000
127	B	128	PHE	0	-0.033	-0.013	25.322	0.062	0.062	0.000	0.000	0.000	0.000
128	B	129	ALA	0	0.029	0.013	22.154	-0.134	-0.134	0.000	0.000	0.000	0.000
129	B	130	GLY	0	0.025	0.007	24.118	0.422	0.422	0.000	0.000	0.000	0.000
130	B	131	VAL	0	-0.012	0.011	23.051	-0.314	-0.314	0.000	0.000	0.000	0.000
131	B	132	ILE	0	-0.038	-0.022	24.974	0.477	0.477	0.000	0.000	0.000	0.000
132	B	133	LEU	0	0.002	0.006	24.401	-0.214	-0.214	0.000	0.000	0.000	0.000
133	B	134	ILE	0	-0.006	-0.021	28.379	0.429	0.429	0.000	0.000	0.000	0.000
134	B	135	LYS	1	0.815	0.901	28.805	10.049	10.049	0.000	0.000	0.000	0.000
135	B	136	LYS	1	0.863	0.934	32.023	8.133	8.133	0.000	0.000	0.000	0.000
136	B	137	ALA	0	0.021	0.015	34.738	-0.161	-0.161	0.000	0.000	0.000	0.000
137	B	138	GLY	0	0.002	-0.001	36.439	0.198	0.198	0.000	0.000	0.000	0.000
138	B	139	ASP	-1	-0.838	-0.915	39.574	-7.009	-7.009	0.000	0.000	0.000	0.000
139	B	140	GLY	0	0.049	0.019	41.124	-0.046	-0.046	0.000	0.000	0.000	0.000
140	B	141	SER	0	0.013	0.006	42.109	-0.056	-0.056	0.000	0.000	0.000	0.000
141	B	142	LYS	1	0.843	0.914	43.567	6.947	6.947	0.000	0.000	0.000	0.000
142	B	143	LYS	1	0.992	0.998	42.787	6.867	6.867	0.000	0.000	0.000	0.000
143	B	144	ILE	0	-0.036	0.001	38.893	-0.040	-0.040	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.868	0.931	36.772	7.729	7.729	0.000	0.000	0.000	0.000
145	B	146	GLY	0	0.047	0.013	35.448	-0.103	-0.103	0.000	0.000	0.000	0.000
146	B	147	CYS	0	-0.033	-0.017	31.038	0.204	0.204	0.000	0.000	0.000	0.000
147	B	148	TRP	0	0.002	-0.001	31.218	-0.127	-0.127	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.717	-0.858	26.730	-10.594	-10.594	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.048	-0.044	27.293	-0.318	-0.318	0.000	0.000	0.000	0.000
150	B	151	ILE	0	0.047	0.021	21.676	0.243	0.243	0.000	0.000	0.000	0.000
151	B	152	HIS	1	0.774	0.868	24.227	10.651	10.651	0.000	0.000	0.000	0.000
152	B	153	VAL	0	0.084	0.043	19.682	0.259	0.259	0.000	0.000	0.000	0.000
153	B	154	VAL	0	-0.052	-0.033	22.890	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	155	GLU	-1	-0.783	-0.879	19.826	-15.660	-15.660	0.000	0.000	0.000	0.000
155	B	156	VAL	0	-0.041	-0.025	23.582	0.365	0.365	0.000	0.000	0.000	0.000
156	B	157	GLN	0	0.031	0.017	22.435	0.296	0.296	0.000	0.000	0.000	0.000
157	B	158	GLU	-1	-0.847	-0.932	27.001	-9.466	-9.466	0.000	0.000	0.000	0.000
158	B	159	LYS	1	0.828	0.916	29.486	10.089	10.089	0.000	0.000	0.000	0.000
159	B	160	SER	0	0.010	0.007	32.500	0.243	0.243	0.000	0.000	0.000	0.000
160	B	161	SER	0	-0.012	-0.002	34.274	0.263	0.263	0.000	0.000	0.000	0.000
161	B	162	GLY	0	0.026	-0.006	36.704	-0.146	-0.146	0.000	0.000	0.000	0.000
162	B	163	ARG	1	0.801	0.898	37.033	7.873	7.873	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.015	0.001	35.102	0.052	0.052	0.000	0.000	0.000	0.000
164	B	165	ALA	0	0.032	0.003	30.729	-0.094	-0.094	0.000	0.000	0.000	0.000
165	B	166	HIS	1	0.782	0.870	25.254	12.026	12.026	0.000	0.000	0.000	0.000
166	B	167	TYR	0	-0.004	-0.021	27.517	-0.131	-0.131	0.000	0.000	0.000	0.000
167	B	168	LYS	1	0.819	0.905	18.350	16.071	16.071	0.000	0.000	0.000	0.000
168	B	169	LEU	0	-0.007	0.008	24.067	-0.163	-0.163	0.000	0.000	0.000	0.000
169	B	170	THR	0	0.063	0.023	19.345	-0.090	-0.090	0.000	0.000	0.000	0.000
170	B	171	SER	0	-0.034	-0.027	22.571	0.583	0.583	0.000	0.000	0.000	0.000
171	B	172	THR	0	0.037	0.014	20.869	0.132	0.132	0.000	0.000	0.000	0.000
172	B	173	VAL	0	-0.035	0.001	24.036	0.371	0.371	0.000	0.000	0.000	0.000
173	B	174	MET	0	-0.005	0.002	21.572	-0.095	-0.095	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.040	-0.002	26.572	0.473	0.473	0.000	0.000	0.000	0.000
175	B	176	TRP	0	0.027	0.013	23.961	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.008	-0.001	30.945	0.401	0.401	0.000	0.000	0.000	0.000
177	B	178	GLN	0	-0.002	-0.006	31.806	-0.280	-0.280	0.000	0.000	0.000	0.000
178	B	179	THR	0	-0.058	-0.055	35.622	0.328	0.328	0.000	0.000	0.000	0.000
179	B	180	ASN	0	0.046	0.031	37.443	-0.238	-0.238	0.000	0.000	0.000	0.000
180	B	181	LYS	1	0.926	0.963	40.442	7.420	7.420	0.000	0.000	0.000	0.000
181	B	182	THR	0	0.055	0.022	43.440	-0.127	-0.127	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.000	0.001	45.284	-0.030	-0.030	0.000	0.000	0.000	0.000
183	B	184	SER	0	-0.045	-0.023	40.586	0.019	0.019	0.000	0.000	0.000	0.000
184	B	185	GLY	0	0.034	0.038	40.067	-0.180	-0.180	0.000	0.000	0.000	0.000
185	B	186	THR	0	-0.021	-0.022	35.709	0.065	0.065	0.000	0.000	0.000	0.000
186	B	187	MET	0	0.000	0.005	35.802	-0.053	-0.053	0.000	0.000	0.000	0.000
187	B	188	ASN	0	0.003	-0.014	30.187	-0.091	-0.091	0.000	0.000	0.000	0.000
188	B	189	LEU	0	-0.001	0.016	31.412	-0.108	-0.108	0.000	0.000	0.000	0.000
189	B	190	GLY	0	0.030	0.002	28.893	0.185	0.185	0.000	0.000	0.000	0.000
190	B	191	GLY	0	0.034	0.014	25.103	-0.225	-0.225	0.000	0.000	0.000	0.000
191	B	192	SER	0	-0.015	-0.001	22.788	0.014	0.014	0.000	0.000	0.000	0.000
192	B	193	LEU	0	-0.035	-0.008	24.898	-0.093	-0.093	0.000	0.000	0.000	0.000
193	B	194	THR	0	0.026	0.003	20.284	0.105	0.105	0.000	0.000	0.000	0.000
194	B	195	ARG	1	0.891	0.948	23.458	10.863	10.863	0.000	0.000	0.000	0.000
195	B	196	GLN	0	0.037	0.012	19.315	-0.121	-0.121	0.000	0.000	0.000	0.000
196	B	197	MET	0	-0.066	-0.032	24.276	0.506	0.506	0.000	0.000	0.000	0.000
197	B	198	GLU	-1	-0.817	-0.889	24.195	-13.459	-13.459	0.000	0.000	0.000	0.000
198	B	199	LYS	1	0.838	0.901	27.410	9.369	9.369	0.000	0.000	0.000	0.000
199	B	200	ASP	-1	-0.800	-0.860	30.316	-10.698	-10.698	0.000	0.000	0.000	0.000
200	B	201	GLU	-1	-0.844	-0.915	32.451	-8.702	-8.702	0.000	0.000	0.000	0.000
201	B	202	THR	0	0.000	0.000	35.192	-0.035	-0.035	0.000	0.000	0.000	0.000
202	B	203	VAL	0	0.015	0.018	34.558	0.007	0.007	0.000	0.000	0.000	0.000
203	B	204	SER	0	-0.002	-0.010	37.863	0.056	0.056	0.000	0.000	0.000	0.000
204	B	205	ASP	-1	-0.807	-0.910	41.007	-7.341	-7.341	0.000	0.000	0.000	0.000
205	B	206	SER	0	-0.035	-0.010	43.411	-0.035	-0.035	0.000	0.000	0.000	0.000
206	B	207	SER	0	-0.021	-0.001	38.899	0.028	0.028	0.000	0.000	0.000	0.000
207	B	208	PRO	0	0.057	0.037	37.949	-0.197	-0.197	0.000	0.000	0.000	0.000
208	B	209	HIS	0	0.042	0.014	32.365	-0.068	-0.068	0.000	0.000	0.000	0.000
209	B	210	ILE	0	0.016	0.013	33.791	-0.174	-0.174	0.000	0.000	0.000	0.000
210	B	211	ALA	0	-0.007	0.004	35.257	-0.025	-0.025	0.000	0.000	0.000	0.000
211	B	212	ASN	0	-0.014	-0.005	33.790	0.222	0.222	0.000	0.000	0.000	0.000
212	B	213	ILE	0	0.025	0.005	29.767	-0.114	-0.114	0.000	0.000	0.000	0.000
213	B	214	GLY	0	0.012	0.009	32.120	-0.150	-0.150	0.000	0.000	0.000	0.000
214	B	215	ARG	1	0.938	0.957	34.798	8.144	8.144	0.000	0.000	0.000	0.000
215	B	216	LEU	0	-0.001	0.005	29.996	-0.074	-0.074	0.000	0.000	0.000	0.000
216	B	217	VAL	0	0.001	-0.009	29.586	-0.268	-0.268	0.000	0.000	0.000	0.000
217	B	218	GLU	-1	-0.838	-0.879	31.776	-8.138	-8.138	0.000	0.000	0.000	0.000
218	B	219	ASP	-1	-0.940	-0.977	34.016	-8.752	-8.752	0.000	0.000	0.000	0.000
219	B	220	MET	0	-0.073	-0.029	26.596	-0.024	-0.024	0.000	0.000	0.000	0.000
220	B	221	GLU	-1	-0.734	-0.822	31.303	-9.851	-9.851	0.000	0.000	0.000	0.000
221	B	222	ASN	0	0.004	0.004	32.852	0.083	0.083	0.000	0.000	0.000	0.000
222	B	223	LYS	1	0.900	0.951	32.802	9.223	9.223	0.000	0.000	0.000	0.000
223	B	224	ILE	0	0.003	0.007	27.700	0.005	0.005	0.000	0.000	0.000	0.000
224	B	225	ARG	1	0.980	0.992	31.648	8.138	8.138	0.000	0.000	0.000	0.000
225	B	226	SER	0	-0.045	-0.030	34.718	0.195	0.195	0.000	0.000	0.000	0.000
226	B	227	THR	0	-0.001	-0.011	30.017	-0.018	-0.018	0.000	0.000	0.000	0.000
227	B	228	LEU	0	0.029	0.009	29.081	-0.063	-0.063	0.000	0.000	0.000	0.000
228	B	229	ASN	0	-0.030	-0.004	32.563	0.175	0.175	0.000	0.000	0.000	0.000
229	B	230	GLU	-1	-0.891	-0.938	34.934	-8.761	-8.761	0.000	0.000	0.000	0.000
230	B	231	ILE	0	-0.011	-0.005	29.408	0.075	0.075	0.000	0.000	0.000	0.000
231	B	232	TYR	0	-0.026	-0.026	29.010	-0.031	-0.031	0.000	0.000	0.000	0.000
232	B	233	PHE	0	0.010	0.007	33.962	0.093	0.093	0.000	0.000	0.000	0.000
233	B	234	GLY	0	0.034	0.034	37.108	0.272	0.272	0.000	0.000	0.000	0.000
234	B	235	LYS	1	0.979	0.982	32.592	9.322	9.322	0.000	0.000	0.000	0.000
235	B	236	THR	0	-0.035	-0.034	31.389	0.021	0.021	0.000	0.000	0.000	0.000
236	B	237	LYS	1	0.855	0.924	34.001	8.074	8.074	0.000	0.000	0.000	0.000
237	B	238	ASP	-1	-0.890	-0.950	37.103	-8.029	-8.029	0.000	0.000	0.000	0.000
238	B	239	ILE	0	-0.038	-0.015	31.286	0.066	0.066	0.000	0.000	0.000	0.000
239	B	240	VAL	0	-0.019	-0.009	35.528	0.060	0.060	0.000	0.000	0.000	0.000
240	B	241	ASN	0	-0.012	-0.018	37.471	0.185	0.185	0.000	0.000	0.000	0.000
241	B	242	GLY	0	-0.028	0.001	38.165	0.168	0.168	0.000	0.000	0.000	0.000
242	B	243	LEU	0	-0.055	-0.018	34.051	-0.019	-0.019	0.000	0.000	0.000	0.000
243	B	244	ARG	1	0.890	0.943	38.459	7.201	7.201	0.000	0.000	0.000	0.000
244	B	245	SER	0	0.017	0.012	42.089	-0.028	-0.028	0.000	0.000	0.000	0.000
245	B	246	ILE	0	-0.065	-0.048	45.535	0.001	0.001	0.000	0.000	0.000	0.000
246	B	247	ASP	-1	-0.883	-0.929	48.208	-6.150	-6.150	0.000	0.000	0.000	0.000
247	B	248	ALA	0	-0.012	-0.003	49.487	-0.144	-0.144	0.000	0.000	0.000	0.000
248	B	249	ILE	0	0.009	0.001	45.154	0.053	0.053	0.000	0.000	0.000	0.000
249	B	250	PRO	0	-0.013	-0.007	49.649	0.031	0.031	0.000	0.000	0.000	0.000
250	B	251	ASP	-1	-0.846	-0.891	50.354	-6.134	-6.134	0.000	0.000	0.000	0.000
251	B	252	ASN	0	0.014	-0.001	48.240	0.067	0.067	0.000	0.000	0.000	0.000
252	B	253	GLN	0	-0.005	-0.032	49.138	-0.230	-0.230	0.000	0.000	0.000	0.000
253	B	254	LYS	1	0.913	0.965	50.001	6.294	6.294	0.000	0.000	0.000	0.000
254	B	255	TYR	0	0.036	0.010	45.103	-0.048	-0.048	0.000	0.000	0.000	0.000
255	B	256	LYS	1	0.995	0.988	42.664	7.324	7.324	0.000	0.000	0.000	0.000
256	B	257	GLN	0	-0.065	-0.034	47.248	-0.065	-0.065	0.000	0.000	0.000	0.000
257	B	258	LEU	0	0.044	0.022	45.917	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	259	GLN	0	0.010	0.005	40.722	-0.066	-0.066	0.000	0.000	0.000	0.000
259	B	260	ARG	1	0.916	0.976	44.618	6.332	6.332	0.000	0.000	0.000	0.000
260	B	261	GLU	-1	-0.843	-0.905	47.077	-6.402	-6.402	0.000	0.000	0.000	0.000
261	B	262	LEU	0	0.000	-0.019	42.870	-0.037	-0.037	0.000	0.000	0.000	0.000
262	B	263	SER	0	-0.028	-0.031	42.206	-0.213	-0.213	0.000	0.000	0.000	0.000
263	B	264	GLN	0	-0.021	-0.008	43.223	-0.019	-0.019	0.000	0.000	0.000	0.000
264	B	265	VAL	0	-0.031	-0.004	43.844	0.037	0.037	0.000	0.000	0.000	0.000
265	B	266	LEU	0	-0.025	-0.010	38.219	-0.039	-0.039	0.000	0.000	0.000	0.000
266	B	267	THR	0	0.027	-0.022	41.559	-0.048	-0.048	0.000	0.000	0.000	0.000
267	B	268	GLN	0	0.001	0.022	43.224	-0.099	-0.099	0.000	0.000	0.000	0.000
268	B	269	ARG	1	0.883	0.948	42.756	7.575	7.575	0.000	0.000	0.000	0.000
269	B	270	GLN	0	-0.079	-0.036	38.384	-0.122	-0.122	0.000	0.000	0.000	0.000
270	B	271	ILE	-1	-0.897	-0.931	40.215	-7.174	-7.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)